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 39 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40nOOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-3.7667,-.7783,-.2707;2.3888,1.731,.2319;3.8938,-.3436,.3815;-2.4608,1.0556,-.1594;-1.5986,-1.0617,-.0785;-.219,-.8454,.0302;1.7458,.549,.1824;-4.9747,.0116,-.332;2.5714,-.5894,.2495;.3692,.4219,.0761;.5948,-1.9668,.0927;1.975,-1.8366,.202;-5.4067,.4167,1.0631;-6.0067,-.8485,-1.0292;-2.5972,-.1501,-.1676;1.6297,2.9315,.1953;4.8218,-1.4146,.283;2.5872,4.0937,.2891;5.0345,-1.8877,-1.1399;-4.7839,.903,-.9342;-.2466,1.304,.0275;.162,-2.9591,.0554;2.5675,-2.7402,.2487;-1.8776,-2.0327,-.0978;-5.6109,-.4582,1.6825;-6.3224,1.0061,1.0045;-4.6564,1.0285,1.564;-6.228,-1.7538,-.4614;-6.9345,-.2862,-1.1357;-5.6787,-1.1368,-2.0285;.919,2.9563,1.0285;1.0528,2.9877,-.7343;4.5347,-2.2438,.9379;5.7535,-1.0099,.6796;3.2896,4.1037,-.5447;2.0231,5.026,.2611;3.153,4.0735,1.2208;5.3714,-1.0704,-1.7783;5.8072,-2.6578,-1.1497;4.136,-2.3184,-1.5821; 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 1162 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 883 ENuc 1448.8312412871 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 5.689e-06 Time for diagonalization 0.324 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.171 sec Total time needed 0.499 sec 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40nOOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-3.7667,-.7783,-.2707;2.3888,1.731,.2319;3.8938,-.3436,.3815;-2.4608,1.0556,-.1594;-1.5986,-1.0617,-.0785;-.219,-.8454,.0302;1.7458,.549,.1824;-4.9747,.0116,-.332;2.5714,-.5894,.2495;.3692,.4219,.0761;.5948,-1.9668,.0927;1.975,-1.8366,.202;-5.4067,.4167,1.0631;-6.0067,-.8485,-1.0292;-2.5972,-.1501,-.1676;1.6297,2.9315,.1953;4.8218,-1.4146,.283;2.5872,4.0937,.2891;5.0345,-1.8877,-1.1399;-4.7839,.903,-.9342;-.2466,1.304,.0275;.162,-2.9591,.0554;2.5675,-2.7402,.2487;-1.8776,-2.0327,-.0978;-5.6109,-.4582,1.6825;-6.3224,1.0061,1.0045;-4.6564,1.0285,1.564;-6.228,-1.7538,-.4614;-6.9345,-.2862,-1.1357;-5.6787,-1.1368,-2.0285;.919,2.9563,1.0285;1.0528,2.9877,-.7343;4.5347,-2.2438,.9379;5.7535,-1.0099,.6796;3.2896,4.1037,-.5447;2.0231,5.026,.2611;3.1529,4.0735,1.2208;5.3714,-1.0704,-1.7783;5.8072,-2.6578,-1.1497;4.136,-2.3184,-1.5821; 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" 246.15409999999986 AuxInfo=1/0/N:19,18,13,14,17,16,11,12,10,8,6,9,7,15,5,4,3,2,1/E:(3,4)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.1/rA:40nOOOO1NC3C3CC3C3C3C3CCC3CCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s2;s1;s3s7;s6s7;s6;s9s11;s8;s8;s1s4s5;s2;s3;s16;s17;s8;s10;s11;s12;s5;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-3.7667,-.7783,-.2707;2.3888,1.731,.2319;3.8938,-.3436,.3815;-2.4608,1.0556,-.1594;-1.5986,-1.0617,-.0785;-.219,-.8454,.0302;1.7458,.549,.1824;-4.9747,.0116,-.332;2.5714,-.5894,.2495;.3692,.4219,.0761;.5948,-1.9668,.0927;1.975,-1.8366,.202;-5.4067,.4167,1.0631;-6.0067,-.8485,-1.0292;-2.5972,-.1501,-.1676;1.6297,2.9315,.1953;4.8218,-1.4146,.283;2.5872,4.0937,.2891;5.0345,-1.8877,-1.1399;-4.7839,.903,-.9342;-.2466,1.304,.0275;.162,-2.9591,.0554;2.5675,-2.7402,.2487;-1.8776,-2.0327,-.0978;-5.6109,-.4582,1.6825;-6.3224,1.0061,1.0045;-4.6564,1.0285,1.564;-6.228,-1.7538,-.4614;-6.9345,-.2862,-1.1357;-5.6787,-1.1368,-2.0285;.919,2.9563,1.0285;1.0528,2.9877,-.7343;4.5347,-2.2438,.9379;5.7535,-1.0099,.6796;3.2896,4.1037,-.5447;2.0231,5.026,.2611;3.153,4.0735,1.2208;5.3714,-1.0704,-1.7783;5.8072,-2.6578,-1.1497;4.136,-2.3184,-1.5821; 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 2396 GEPOL Volume 1887.8217 GEPOL Surface-area 1134.8125 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -901.92094034 1448.83124129 -2350.75218163 -4106.12752187 1755.37534024 -0.02857811 -1799.85578421 897.93484387 2.00443918 72.000140663753 72.000140663753 144.000281327507 -86.301082441925 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4715 -524.1368 -524.0337 -522.7477 -393.4320 -283.9109 -281.3412 -281.2556 -281.1630 -280.9931 -280.8863 -280.8848 -279.6751 -279.5386 -279.5358 -279.2139 -279.1760 -279.1693 -279.1653 -33.6670 -32.5924 -31.9640 -31.0123 -29.0679 -26.4084 -24.8960 -24.3607 -23.9077 -23.3204 -22.8238 -21.8864 -21.2538 -20.4466 -20.0980 -19.3086 -18.9275 -18.3884 -17.9340 -17.6599 -16.9266 -16.3293 -16.1644 -16.0661 -15.9785 -15.3212 -15.1026 -14.9974 -14.9564 -14.4574 -14.3275 -13.8947 -13.7728 -13.4477 -13.2504 -13.1644 -13.1050 -13.0290 -12.8805 -12.8253 -12.6764 -12.3088 -12.1246 -12.0000 -11.6773 -11.6080 -11.2709 -11.1205 -10.9062 -10.4806 -10.3340 -8.8632 -7.5455 1.8854 2.0838 3.3161 3.5518 3.6908 3.9681 4.0186 4.2521 4.4807 4.6460 4.6704 4.8266 4.8920 5.1069 5.1506 5.3184 5.4418 5.5584 5.6284 5.6982 5.9405 6.0124 6.0404 6.2111 6.2669 6.4070 6.4809 6.6997 6.7825 6.8905 6.9293 7.2085 7.2735 7.4979 7.6185 7.8383 7.8682 8.1052 8.2692 8.3380 8.5342 8.7270 8.7908 8.9343 8.9718 9.1600 9.3629 9.4896 9.5356 9.7550 9.9208 10.0557 10.3350 10.4821 10.6397 10.7637 10.8905 10.9806 11.1617 11.2713 11.5467 11.8289 11.9872 12.0819 12.1147 12.1937 12.3782 12.5877 12.8269 12.9089 13.1392 13.2105 13.3926 13.4672 13.5270 13.6186 13.7037 13.8030 13.9114 13.9832 14.1026 14.1797 14.2299 14.2654 14.4606 14.6263 14.7289 14.7781 14.8239 15.0011 15.0430 15.1162 15.2009 15.2377 15.3119 15.4208 15.5415 15.6749 15.7954 15.8889 16.2033 16.3879 16.5955 16.8285 16.9366 17.2231 17.3644 17.4671 17.5435 17.8776 18.2042 18.2807 18.5344 18.5861 18.8641 18.8912 18.9854 19.0574 19.3054 19.3856 19.7105 19.9586 20.0286 20.2627 20.3255 20.6139 20.6527 21.0080 21.3186 21.4374 21.8490 21.8738 22.1265 22.3738 22.4717 22.5566 22.8822 23.0221 23.1912 23.3071 23.3351 23.5882 23.7011 23.9898 24.2205 24.2602 24.5420 24.7679 25.0363 25.1417 25.3867 25.5994 25.7622 25.9668 26.1288 26.3474 26.4484 26.5428 26.6853 26.9724 27.2212 27.3995 27.5978 27.7302 27.9074 28.0763 28.1503 28.2899 28.3608 28.5755 28.6032 28.6998 28.8991 29.2244 29.3917 29.4582 29.6442 29.6905 29.8801 30.0596 30.3093 30.4615 30.6625 30.9636 31.2081 31.3048 31.4465 31.6044 31.6478 31.9126 32.0996 32.4725 32.5218 32.6233 32.8358 33.1034 33.1477 33.1873 33.5678 33.6882 34.0297 34.2310 34.2392 34.4232 34.8214 34.8276 35.0206 35.1428 35.2836 35.6537 35.9148 36.1584 36.3277 36.3683 36.5442 36.6598 36.9421 37.2271 37.3902 37.6962 37.8353 38.0337 38.5465 38.7148 38.8850 39.0539 39.1143 39.4585 39.5435 39.6881 39.8985 40.1826 40.4004 40.6523 40.7673 40.8939 41.1225 41.2252 41.3159 41.4267 41.5223 41.7330 41.7728 41.9036 42.1531 42.2703 42.3289 42.4712 42.6262 42.6573 42.7744 42.9113 43.1550 43.2135 43.2747 43.4588 43.5551 43.7782 44.0614 44.2192 44.2837 44.5918 44.6802 44.7937 44.8923 45.0523 45.3169 45.5108 45.6444 45.8152 45.9682 46.0921 46.3092 46.4870 46.6481 46.9845 47.1286 47.2854 47.6042 47.8493 48.1392 48.3387 48.4660 48.6096 48.8554 49.2763 49.5675 49.7548 50.0540 50.5055 51.1618 51.3698 52.3614 52.7490 53.3039 53.8131 54.1367 54.6145 54.7364 55.3067 55.6502 55.7575 56.0941 56.3309 56.4786 56.9051 57.4162 57.5913 57.7701 58.1135 58.3508 58.5648 58.8577 58.9747 59.0650 59.3509 59.5873 59.7551 60.1722 60.4281 60.5831 60.8844 61.0836 61.7120 62.1082 62.5066 62.7211 62.7558 63.0190 63.4067 63.6074 63.7996 63.9754 64.4903 64.6851 64.9484 65.4220 66.1736 66.2993 66.5149 66.7013 67.4342 68.0691 68.5887 69.0463 69.4750 69.5679 70.0220 70.1397 70.2602 70.4273 70.9139 71.0002 71.0545 71.8112 71.9389 72.0123 72.1880 72.4239 72.5881 72.6906 72.9167 73.0041 73.2444 73.6829 73.9018 74.5941 74.8958 74.9626 75.3856 75.5565 75.7215 76.0598 76.2437 76.3260 76.6714 77.0669 77.4198 77.7853 77.9708 78.1683 78.6002 78.8103 78.9592 79.0760 79.2221 79.3073 79.4855 79.5205 79.6629 79.8863 80.0468 80.1586 80.3919 80.4696 80.7712 80.8606 81.1085 81.1672 81.3082 81.4039 81.5665 81.7965 81.8282 81.9037 82.3759 82.5291 82.6605 83.0464 83.2173 83.4113 83.7387 83.7690 83.9009 84.1578 84.2207 84.3670 84.5237 84.5712 84.8312 85.0183 85.1549 85.2382 85.3673 85.6437 85.6839 85.8584 86.2192 86.5047 86.6608 86.7919 87.0487 87.1012 87.3603 87.4372 87.6427 87.7155 87.9693 87.9763 88.1932 88.2756 88.5884 88.8968 89.0048 89.0284 89.1977 89.2918 89.3584 89.5830 89.6113 89.7786 89.9402 90.1583 90.5082 90.6210 90.7362 90.8072 91.2873 91.3133 91.6157 91.6562 91.7360 91.9126 91.9277 92.2983 92.5260 92.7099 92.8799 93.1223 93.3861 93.4641 93.5797 93.6602 93.9230 94.0087 94.2927 94.3587 94.5800 94.8459 95.1065 95.3938 95.6021 95.9300 96.1749 96.2708 96.5302 96.6917 96.8265 97.0081 97.1950 97.3469 97.5960 97.8402 98.0372 98.1815 98.3639 98.4674 98.5597 98.6802 98.9307 99.0395 99.3548 99.4126 99.7213 99.8646 100.1544 100.3769 100.5813 100.7182 100.8968 100.9242 101.2175 101.4324 101.6622 101.8838 102.1699 102.4594 102.5654 102.8343 103.0217 103.3289 103.4969 103.9033 104.1001 104.4707 104.5254 104.5600 105.1746 105.3283 105.5140 105.7418 105.9370 106.0328 106.2324 106.4643 106.7831 107.0484 107.1753 107.3345 107.3895 107.8147 108.0201 108.1477 108.2946 108.4313 108.6964 108.8033 108.9935 109.1772 109.2803 109.7739 109.9347 110.1643 110.2163 110.5871 110.7804 110.8463 111.0373 111.1942 111.2577 111.5845 111.6353 111.7979 111.9441 112.1637 112.5135 112.7252 112.9460 113.0851 113.2937 113.3961 113.4846 113.6235 113.7342 113.8709 114.2941 114.3570 114.4959 114.5411 114.7126 114.8426 115.0692 115.3237 115.4581 115.5200 115.8753 115.9637 116.0238 116.1322 116.3913 116.7297 116.9464 117.1589 117.2901 117.3258 117.6982 118.0683 118.4179 118.6493 118.9210 119.0773 119.4061 119.6849 119.9340 120.1841 120.3230 120.3927 120.9433 121.0602 121.3543 121.4883 121.6973 121.8456 122.3835 122.5960 122.9201 123.0209 123.1878 123.5815 124.0588 124.4671 124.7904 124.8949 125.4469 125.9203 126.0361 126.6341 126.7852 126.9555 127.0764 127.4830 127.7031 127.8272 127.9607 128.1738 128.3965 128.5596 128.6625 128.9987 129.1436 129.5202 129.7307 130.1697 130.3277 130.6126 131.1858 131.7028 132.0294 132.0732 132.3697 132.7643 132.8952 133.0463 133.7564 134.0108 134.0725 134.3408 134.4535 134.7218 135.1693 135.4673 135.7665 136.0307 136.2947 136.5770 136.6254 136.8864 137.1941 137.4641 137.9172 138.4543 138.5806 138.8362 138.9483 139.3783 140.2579 140.3767 140.8763 141.3143 142.0772 142.4525 142.5083 142.9026 143.1480 143.7877 143.9236 144.3333 144.4843 144.9042 145.1187 145.2363 145.5397 145.8563 146.3421 146.5802 147.3529 147.3845 147.6912 147.8076 147.9859 148.0852 148.2452 148.5278 148.6096 148.7490 148.8869 148.9821 149.1434 149.3383 149.7370 149.7979 149.9693 150.6442 150.7966 150.9649 151.0505 151.4675 151.5685 151.7475 152.1013 152.4523 152.9338 153.1343 153.3370 153.4933 153.7086 153.9134 154.0451 154.2990 154.9114 155.0709 155.1893 155.9017 156.1120 156.4043 156.9993 157.2864 157.4837 157.6961 157.7915 157.8864 158.1072 158.3995 158.7254 158.8402 159.1116 160.7645 161.6951 162.2205 162.3396 162.7373 164.8309 165.3639 165.7984 167.1648 167.5850 169.0553 169.5677 170.1973 171.0948 172.8611 173.9780 175.9388 176.7032 177.0054 178.0754 178.9510 180.6018 180.7573 182.3477 183.3091 183.8629 185.6792 186.0954 186.9594 187.1579 187.9535 188.0437 190.6052 192.3593 193.1171 193.4073 194.4454 196.0638 196.7795 200.3390 203.1019 204.3136 206.0036 206.7439 208.3493 210.7524 620.9546 631.1424 631.6183 634.0013 635.0476 636.7882 639.0730 640.9025 645.7530 646.4792 646.7178 647.9050 648.9659 655.0659 904.8608 1197.8411 1210.6808 1212.4829 1217.1514 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.335629 -0.322963 -0.341079 -0.521978 -0.150357 0.075077 0.241036 0.163119 0.149873 -0.217430 -0.278239 -0.139912 -0.263159 -0.250468 0.532593 0.050181 0.034463 -0.274597 -0.256715 0.064188 0.143713 0.136730 0.138907 0.162322 0.087894 0.095915 0.094245 0.088222 0.090348 0.095973 0.094214 0.094143 0.082185 0.106245 0.087166 0.088500 0.086773 0.088379 0.091889 0.088233 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 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 8.3356 8.3230 8.3411 8.5220 7.1504 5.9249 5.7590 5.8369 5.8501 6.2174 6.2782 6.1399 6.2632 6.2505 5.4674 5.9498 5.9655 6.2746 6.2567 0.9358 0.8563 0.8633 0.8611 0.8377 0.9121 0.9041 0.9058 0.9118 0.9097 0.9040 0.9058 0.9059 0.9178 0.8938 0.9128 0.9115 0.9132 0.9116 0.9081 0.9118 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 -0.3356 -0.3230 -0.3411 -0.5220 -0.1504 0.0751 0.2410 0.1631 0.1499 -0.2174 -0.2782 -0.1399 -0.2632 -0.2505 0.5326 0.0502 0.0345 -0.2746 -0.2567 0.0642 0.1437 0.1367 0.1389 0.1623 0.0879 0.0959 0.0942 0.0882 0.0903 0.0960 0.0942 0.0941 0.0822 0.1062 0.0872 0.0885 0.0868 0.0884 0.0919 0.0882 2.0883 2.0740 2.0455 1.9811 3.2358 4.0379 3.9747 3.8273 3.9812 3.8774 3.9808 3.8379 3.9066 3.9312 4.2570 3.8127 3.8882 3.9711 3.9082 1.0238 1.0486 1.0090 1.0035 1.0272 1.0072 1.0061 1.0176 1.0066 1.0056 1.0085 0.9862 0.9852 0.9945 0.9919 1.0034 1.0056 1.0035 1.0059 1.0094 1.0025 2.0883 2.0740 2.0455 1.9811 3.2358 4.0379 3.9747 3.8273 3.9812 3.8774 3.9808 3.8379 3.9066 3.9312 4.2570 3.8127 3.8882 3.9711 3.9082 1.0238 1.0486 1.0090 1.0035 1.0272 1.0072 1.0061 1.0176 1.0066 1.0056 1.0085 0.9862 0.9852 0.9945 0.9919 1.0034 1.0056 1.0035 1.0059 1.0094 1.0025 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8465 1.1855 1.1113 0.8965 1.1026 0.9168 1.8009 1.0631 1.2093 0.9532 1.3931 1.4174 1.3560 1.4256 0.9624 0.9576 1.0072 1.3753 0.9217 1.4167 0.9676 0.9838 0.9840 0.9864 0.9876 0.9868 0.9859 0.9938 0.9650 0.9748 0.9741 0.9519 0.9957 0.9807 0.9944 0.9913 0.9946 0.9882 0.9835 0.9901 0 7 0 14 1 6 1 15 2 8 2 16 3 14 4 5 4 14 4 23 5 9 5 10 6 8 6 9 7 12 7 13 7 19 8 11 9 20 10 11 10 21 11 22 12 24 12 25 12 26 13 27 13 28 13 29 15 17 15 30 15 31 16 18 16 32 16 33 17 34 17 35 17 36 18 37 18 38 18 39 -0.015061731 -901.936002070671 -3.38743 2.71057 -0.67686 2.48967 -3.84700 -1.35734 -1.62786 1.47405 -0.15381 1.52452 3.87502