Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 40 S P O O O 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 H H H 1 2 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.789,-.2018,-.386;2.1715,.3366,.7225;.9711,1.104,-.0698;3.4069,1.0223,-.019;2.1359,.4925,2.1943;2.1013,-1.211,.2118;2.1339,-1.6828,-1.1729;1.0304,-2.7069,-1.3905;3.5035,-2.2474,-1.5231;-.3481,.747,-.0784;-2.2917,-.3712,.8282;-.937,-.05,.8943;4.0536,2.209,.4802;-1.1055,1.2512,-1.1257;-3.0514,.1221,-.2407;-2.4501,.9363,-1.1962;-2.8855,-1.2392,1.8946;3.2427,3.4623,.2589;-4.777,-1.8988,-1.0201;1.9371,-.824,-1.8189;2.3127,-1.9095,.9131;1.0268,-3.0568,-2.4235;1.1731,-3.5779,-.7463;.0492,-2.2826,-1.1746;4.2853,-1.4971,-1.3994;3.5278,-2.5891,-2.5589;3.7493,-3.1007,-.8868;-.3617,-.4223,1.7325;4.2934,2.0799,1.5375;4.9948,2.2624,-.0654;-.647,1.8826,-1.876;-3.0429,1.3276,-2.0129;-3.8786,-.8982,2.1852;-2.9909,-2.2714,1.5526;-2.2539,-1.2572,2.7819;3.8467,4.3251,.5434;2.9652,3.5821,-.7886;2.3375,3.4836,.8664;-4.2478,-1.959,-1.9696;-5.8149,-2.1895,-1.1823;-4.3343,-2.5945,-.3095; 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 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1841.7606922213 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 5.583e-06 Time for diagonalization 0.259 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.195 sec Total time needed 0.460 sec 16 15 8 8 8 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 1 1 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.789,-.2018,-.386;2.1715,.3366,.7225;.9711,1.104,-.0698;3.4069,1.0223,-.019;2.1359,.4925,2.1943;2.1013,-1.211,.2118;2.1339,-1.6828,-1.1729;1.0304,-2.7069,-1.3905;3.5035,-2.2474,-1.5231;-.3481,.747,-.0784;-2.2917,-.3712,.8282;-.937,-.05,.8943;4.0536,2.209,.4802;-1.1055,1.2512,-1.1257;-3.0514,.1221,-.2407;-2.4501,.9363,-1.1962;-2.8855,-1.2393,1.8946;3.2427,3.4623,.2589;-4.777,-1.8988,-1.0201;1.9371,-.824,-1.8189;2.3127,-1.9095,.9131;1.0268,-3.0568,-2.4235;1.1731,-3.5779,-.7463;.0492,-2.2826,-1.1746;4.2853,-1.4971,-1.3994;3.5278,-2.5891,-2.5589;3.7493,-3.1007,-.8868;-.3617,-.4223,1.7325;4.2934,2.0799,1.5375;4.9948,2.2624,-.0654;-.647,1.8826,-1.876;-3.0429,1.3276,-2.0129;-3.8786,-.8982,2.1852;-2.9909,-2.2714,1.5526;-2.2539,-1.2573,2.7819;3.8467,4.3251,.5434;2.9652,3.5821,-.7886;2.3375,3.4836,.8664;-4.2478,-1.959,-1.9696;-5.8149,-2.1895,-1.1823;-4.3343,-2.5945,-.3095; 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" 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.789,-.2018,-.386;2.1715,.3366,.7225;.9711,1.104,-.0698;3.4069,1.0223,-.019;2.1359,.4925,2.1943;2.1013,-1.211,.2118;2.1339,-1.6828,-1.1729;1.0304,-2.7069,-1.3905;3.5035,-2.2474,-1.5231;-.3481,.747,-.0784;-2.2917,-.3712,.8282;-.937,-.05,.8943;4.0536,2.209,.4802;-1.1055,1.2512,-1.1257;-3.0514,.1221,-.2407;-2.4501,.9363,-1.1962;-2.8855,-1.2392,1.8946;3.2427,3.4623,.2589;-4.777,-1.8988,-1.0201;1.9371,-.824,-1.8189;2.3127,-1.9095,.9131;1.0268,-3.0568,-2.4235;1.1731,-3.5779,-.7463;.0492,-2.2826,-1.1746;4.2853,-1.4971,-1.3994;3.5278,-2.5891,-2.5589;3.7493,-3.1007,-.8868;-.3617,-.4223,1.7325;4.2934,2.0799,1.5375;4.9948,2.2624,-.0654;-.647,1.8826,-1.876;-3.0429,1.3276,-2.0129;-3.8786,-.8982,2.1852;-2.9909,-2.2714,1.5526;-2.2539,-1.2572,2.7819;3.8467,4.3251,.5434;2.9652,3.5821,-.7886;2.3375,3.4836,.8664;-4.2478,-1.959,-1.9696;-5.8149,-2.1895,-1.1823;-4.3343,-2.5945,-.3095; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2427 GEPOL Volume 2163.6646 GEPOL Surface-area 1238.9865 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1528.85185462 1841.76069222 -3370.61254684 -5759.47353798 2388.86099114 -0.02766654 -3052.54796275 1523.69610813 2.00338371 80.999977834480 80.999977834480 161.999955668960 -113.000460173421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.1932 -2102.8425 -524.5829 -524.1863 -522.4774 -392.6242 -281.7494 -281.1449 -280.7505 -280.3796 -280.2786 -279.9880 -279.9096 -279.7443 -279.7051 -279.2953 -279.2309 -279.1431 -279.1363 -218.7049 -184.0704 -163.0322 -162.9322 -162.7788 -133.8290 -133.8079 -133.7551 -33.0319 -31.7133 -29.7582 -28.0311 -26.9888 -24.8772 -24.3459 -24.1745 -23.7528 -23.1656 -21.9733 -21.7450 -21.2556 -20.3526 -19.6552 -19.3032 -19.0750 -18.3407 -17.5898 -17.0139 -16.3226 -15.8655 -15.6332 -15.5162 -14.9277 -14.8427 -14.7419 -14.4988 -14.3531 -14.3098 -14.0911 -14.0074 -13.8767 -13.7513 -13.5516 -13.2964 -13.0455 -12.9717 -12.8522 -12.6816 -12.6141 -12.1989 -12.0325 -11.9239 -11.7404 -11.6907 -11.4255 -11.1242 -11.0776 -10.8142 -9.7836 -9.2755 -8.9160 -8.4726 1.4282 1.5769 3.0020 3.2579 3.6162 3.6889 3.8789 3.9014 4.2829 4.4115 4.4844 4.5418 4.6565 4.9014 5.0536 5.1350 5.1955 5.2498 5.4241 5.4784 5.5834 5.6888 5.7445 5.8323 6.0715 6.1612 6.2675 6.3109 6.4284 6.5031 6.6967 6.7233 6.8483 7.0923 7.2065 7.2486 7.4208 7.6309 7.6943 7.8272 7.9482 8.0590 8.1828 8.2485 8.4203 8.7180 8.7431 8.9883 9.0730 9.1448 9.3141 9.4190 9.5319 9.6994 9.8321 9.9268 10.0260 10.1999 10.3256 10.4744 10.6278 10.9176 11.0009 11.2317 11.5026 11.6074 11.7520 11.7841 12.0111 12.0906 12.2382 12.3563 12.6827 12.7676 12.8168 12.8910 13.1600 13.2611 13.2912 13.4093 13.4743 13.6513 13.7536 13.8416 13.9352 14.0620 14.1530 14.3128 14.3749 14.4524 14.5641 14.7246 14.7547 14.8330 14.9904 15.0512 15.1770 15.2718 15.3416 15.3660 15.4841 15.6013 15.6567 15.7552 15.9933 16.0650 16.2558 16.3384 16.5135 16.5378 16.6535 16.9597 17.0833 17.1414 17.3556 17.4697 17.6264 17.9051 17.9827 18.1864 18.3531 18.5146 18.6241 18.8039 19.0329 19.1065 19.6239 19.7523 19.9177 20.1766 20.3161 20.5424 20.6736 21.0030 21.2724 21.4143 21.4982 21.6267 21.8376 21.8969 22.1376 22.3814 22.6516 22.8060 22.8804 23.0032 23.2214 23.2640 23.3730 23.5922 23.8333 24.0765 24.2742 24.3536 24.4721 24.5173 24.8604 24.9196 25.2122 25.6951 25.8803 26.1793 26.2554 26.3127 26.5419 26.6584 26.8842 27.0402 27.1887 27.3339 27.4868 27.7356 27.8875 28.0129 28.0340 28.3102 28.3735 28.5227 28.5611 28.7691 28.8982 29.0532 29.1756 29.3515 29.5000 29.6909 29.8209 30.0082 30.1634 30.2933 30.4600 30.6457 30.6967 31.0276 31.1942 31.2798 31.5636 31.6757 31.7492 32.2029 32.3467 32.4114 32.4946 32.6420 32.8228 33.0182 33.1431 33.3219 33.4504 33.8034 34.1074 34.2205 34.3170 34.4844 34.6106 34.7807 34.8147 35.1156 35.2048 35.3223 35.5496 35.8467 35.9226 36.1945 36.3059 36.4940 36.6244 36.8769 37.0606 37.0831 37.5047 37.6832 37.8982 37.9413 38.1231 38.3189 38.3826 38.5846 38.7547 38.8957 39.1453 39.2157 39.3180 39.7479 39.8347 39.9405 40.1986 40.3496 40.6860 40.8955 40.9921 41.0982 41.2792 41.3370 41.4613 41.5824 41.7628 42.0036 42.0549 42.1502 42.2220 42.4465 42.5601 42.6521 42.7585 42.8399 43.0438 43.1740 43.3024 43.4910 43.6177 43.7798 43.8243 43.9873 44.0835 44.4345 44.7400 44.7864 44.8099 45.0738 45.0995 45.1726 45.4526 45.5898 45.6909 45.9963 46.1243 46.1791 46.4181 46.4610 46.7946 46.8613 46.9717 47.0930 47.3605 47.5454 47.8538 48.0278 48.0946 48.2115 48.4235 48.7680 48.8212 49.1969 49.4226 49.6280 49.9071 50.1560 50.3749 50.7638 50.9351 51.1784 51.7398 51.9239 52.3335 52.6881 53.0505 53.1653 53.4971 53.9235 54.3832 54.5883 54.8008 55.0590 55.2719 55.8209 56.1067 56.2015 56.4157 56.6176 56.8376 57.0993 57.3314 57.6764 57.8813 58.2144 58.5615 58.9126 58.9927 59.0753 59.5534 59.8609 60.0669 60.2549 60.4414 60.6349 61.0578 61.2550 61.7508 62.0698 62.2884 62.8101 63.0503 63.2940 63.6046 63.9149 64.0492 64.1997 64.5662 64.7372 64.7875 65.3148 65.7339 66.0938 66.5182 66.6577 66.8623 67.1544 67.2921 67.6735 68.0707 68.4250 69.1082 69.1911 69.6112 70.2534 70.6449 70.7880 70.9459 71.4440 71.4940 71.5636 71.7740 72.1355 72.4951 72.5673 73.1208 73.1258 73.1487 73.3353 73.8162 74.0353 74.3430 74.5299 74.7738 74.9272 75.5795 75.8409 76.1582 76.2714 76.6870 76.7281 77.0477 77.3780 77.6878 77.8640 78.2113 78.3043 78.5721 78.7588 78.9271 79.1464 79.2455 79.3814 79.4138 79.6524 79.8029 80.0914 80.2610 80.4425 80.4477 80.7073 80.7558 80.9394 81.0030 81.3745 81.6166 82.0025 82.1163 82.2055 82.2908 82.4829 82.7850 82.8415 83.1362 83.3250 83.4219 83.5163 83.7759 83.9060 84.0768 84.1706 84.3466 84.4960 84.6484 84.8703 84.9731 85.0826 85.3041 85.3439 85.4274 85.6162 85.7727 85.9693 86.2473 86.6093 86.6640 86.7105 86.8603 86.9478 87.2445 87.2469 87.3894 87.7447 87.9099 88.0648 88.0879 88.3716 88.5838 88.7720 88.8802 89.0274 89.3689 89.4794 89.7735 89.9175 89.9888 90.0788 90.3852 90.5339 90.6470 91.0014 91.0731 91.1923 91.2654 91.4649 91.6499 92.0393 92.0855 92.3436 92.7437 92.8085 92.9529 93.3026 93.4999 93.7861 93.8658 94.1340 94.2901 94.3854 94.4795 94.6853 94.9253 95.1038 95.1939 95.2938 95.5354 95.9232 96.2562 96.5195 96.8214 96.9992 97.1329 97.2417 97.3083 97.5340 97.8400 97.8933 98.1489 98.3798 98.5379 98.8518 98.9510 99.0889 99.1858 99.2577 99.3928 99.6606 99.8096 100.0057 100.1632 100.3049 100.4682 100.6432 100.8221 101.0304 101.1301 101.2993 101.4784 101.7069 101.7833 102.1889 102.3735 102.7780 103.0421 103.0719 103.2708 103.4889 104.0936 104.3643 104.5228 104.7919 104.8865 105.0949 105.3722 105.6672 105.8092 106.1584 106.2125 106.4563 106.6244 106.7601 106.8875 107.1650 107.6484 107.7406 107.9545 108.0542 108.1623 108.4740 108.6448 108.9659 109.1430 109.2705 109.6824 109.8100 109.9728 110.0547 110.3635 110.6095 110.7696 111.1750 111.2861 111.4710 111.6315 111.7940 111.8611 112.1449 112.2699 112.3460 112.5261 112.6357 113.0693 113.1849 113.3604 113.5092 113.5821 113.6066 113.8366 114.0307 114.1516 114.2243 114.4509 114.7088 114.7482 114.9061 114.9704 115.1983 115.3692 115.5109 115.9467 116.1336 116.2632 116.3514 116.5063 116.5896 116.8525 116.9999 117.0999 117.4123 117.7214 117.7427 117.8548 118.4405 118.6209 118.7173 119.1052 119.3952 119.4656 119.6963 119.8594 120.1813 120.3718 120.6639 120.8215 121.2273 121.3033 121.4853 121.6052 121.7078 121.9686 122.1991 122.4512 122.5539 122.6852 123.1564 124.0583 124.3323 124.7744 125.4487 125.7160 125.9900 126.3593 126.5167 126.9465 127.1166 127.1629 127.2784 127.3360 127.8386 128.2988 128.3300 128.7359 129.2284 129.3978 129.6064 130.3688 130.7422 130.8899 131.4504 131.5032 131.7493 131.9920 132.5762 132.7654 133.1972 133.2786 133.6702 133.9298 134.2587 134.4065 134.5155 134.7957 135.0324 135.4575 135.8810 136.1027 136.2321 136.4190 136.6922 136.9465 137.3932 137.6078 137.8014 138.4774 139.6413 140.3524 140.9551 141.0995 141.2872 141.3699 141.5278 141.8248 142.1332 142.3524 142.5363 142.6053 142.8077 142.9320 143.1862 143.4992 143.5649 143.6044 143.8497 144.0400 144.5125 144.8762 145.1687 145.3954 145.4824 146.1681 146.2866 146.5202 146.8634 147.1587 147.4091 147.6577 147.8668 147.9291 148.0673 148.2664 148.2842 148.4666 148.5166 148.6975 148.8205 149.0430 149.1944 149.3191 149.4603 149.7270 149.9777 150.4151 150.6790 150.8863 151.0713 151.4407 151.8607 152.1981 152.4133 152.6664 153.0401 153.4725 153.5015 153.7229 154.0638 154.2001 154.7848 154.8887 155.4119 155.4377 155.5820 155.6956 155.9751 156.1463 156.4428 157.0285 157.4627 157.7230 158.0287 158.0528 158.3869 158.5636 159.4069 159.9492 160.2836 160.9580 162.3991 163.3669 164.1349 165.3354 165.8844 167.2862 169.1900 169.7666 171.0236 171.8689 174.9737 177.0856 177.2732 179.5417 180.4393 181.1147 182.3383 183.7116 184.1341 185.6962 187.4081 188.3260 188.4800 189.4951 190.2824 191.1402 191.3661 192.1236 192.7964 193.7049 194.4439 199.8911 201.2387 201.6217 201.8315 203.8581 228.4049 230.7979 238.2929 249.9321 257.1932 263.3784 473.9930 548.4123 614.8324 629.8218 631.5148 634.0162 634.4889 636.6222 636.8133 639.2838 645.8204 646.7163 647.1739 648.4715 654.0153 896.4950 1196.0052 1204.6615 1209.7110 -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 40 S P O O O 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 H H H -0.138131 0.807879 -0.333158 -0.353645 -0.623837 -0.251604 0.110583 -0.267331 -0.268867 0.294492 0.043609 -0.205994 0.032216 -0.229868 -0.055200 -0.092567 -0.233211 -0.246025 -0.271747 0.071157 0.158740 0.091783 0.090059 0.088664 0.089183 0.089023 0.087433 0.114032 0.092783 0.101015 0.144803 0.130063 0.101405 0.106143 0.100066 0.097668 0.086808 0.086149 0.116166 0.124278 0.114984 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 S P O O O 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 H H H 16.1381 14.1921 8.3332 8.3536 8.6238 7.2516 5.8894 6.2673 6.2689 5.7055 5.9564 6.2060 5.9678 6.2299 6.0552 6.0926 6.2332 6.2460 6.2717 0.9288 0.8413 0.9082 0.9099 0.9113 0.9108 0.9110 0.9126 0.8860 0.9072 0.8990 0.8552 0.8699 0.8986 0.8939 0.8999 0.9023 0.9132 0.9139 0.8838 0.8757 0.8850 16.0000 15.0000 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 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 1.0000 -0.1381 0.8079 -0.3332 -0.3536 -0.6238 -0.2516 0.1106 -0.2673 -0.2689 0.2945 0.0436 -0.2060 0.0322 -0.2299 -0.0552 -0.0926 -0.2332 -0.2460 -0.2717 0.0712 0.1587 0.0918 0.0901 0.0887 0.0892 0.0890 0.0874 0.1140 0.0928 0.1010 0.1448 0.1301 0.1014 0.1061 0.1001 0.0977 0.0868 0.0861 0.1162 0.1243 0.1150 2.2236 5.5562 2.0978 2.0817 1.9663 3.0580 3.8408 3.9307 3.9450 3.7056 3.6904 3.8913 3.8722 4.0209 3.7742 3.9553 3.8777 3.8970 3.9668 1.0176 1.0235 1.0071 1.0044 1.0044 1.0132 1.0065 1.0039 1.0504 1.0051 0.9894 1.0055 1.0153 1.0140 0.9907 1.0073 1.0091 1.0059 1.0138 0.9995 0.9995 0.9962 2.2236 5.5562 2.0978 2.0817 1.9663 3.0580 3.8408 3.9307 3.9450 3.7056 3.6904 3.8913 3.8722 4.0209 3.7742 3.9553 3.8777 3.8970 3.9668 1.0176 1.0235 1.0071 1.0044 1.0044 1.0132 1.0065 1.0039 1.0504 1.0051 0.9894 1.0055 1.0153 1.0140 0.9907 1.0073 1.0091 1.0059 1.0138 0.9995 0.9995 0.9962 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.9817 1.0331 1.0534 1.1852 1.9198 1.2073 0.9534 0.8764 0.8667 0.9577 0.9493 0.9593 1.0049 0.9953 0.9852 0.9930 0.9913 0.9957 0.9853 1.3644 1.3742 1.3945 1.3095 0.9260 0.9525 0.9597 0.9989 0.9792 1.4618 0.9889 1.3708 0.9792 0.9961 0.9748 0.9944 0.9821 0.9859 0.9849 0.9767 0.9692 0.9763 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.020261861 -1528.872116477437 6.04638 -5.21230 0.83409 -11.01853 9.66424 -1.35430 -7.18265 5.63080 -1.55185 2.22217 5.64831