Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F O O O N N C C 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 1 1 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-4.7834,.1769,-1.8086;-5.3479,1.6508,-.352;-5.7521,-.4294,.014;2.6613,1.0844,-1.2478;4.1845,.5155,.4076;1.4207,.0277,1.2155;.9557,-2.1759,.8313;2.18,-3.4117,-.7632;3.5102,.0954,-.7413;4.147,2.7894,-.4022;3.3696,2.2667,-1.5968;4.99,1.6607,.1625;2.6873,-1.1066,-.398;1.6653,-1.0997,.5649;2.8883,-2.3127,-1.0284;.3158,.0823,2.1091;-1.0076,.1284,1.3966;-1.1404,.7164,.1419;-2.1389,-.3783,2.0246;-3.5074,.2825,.1667;-2.3799,.7896,-.4712;-3.3846,-.298,1.4223;1.2483,-3.2798,.1574;-4.8446,.4132,-.4913;4.2491,-.178,-1.5162;4.7876,3.6194,-.7064;3.46,3.1639,.3603;4.0529,2.0608,-2.433;2.6282,2.9861,-1.9461;5.4469,1.9335,1.1137;5.7999,1.4073,-.535;.467,1.0065,2.669;.3446,-.7435,2.8226;3.6572,-2.4003,-1.7893;-.2773,1.1184,-.3742;-2.0515,-.8474,2.9972;-2.4528,1.2499,-1.4485;-4.2441,-.7017,1.9407;.6593,-4.1578,.3961; 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 1341 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 176 Dim 954 ENuc 2098.9198141847 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 6.051e-06 Time for diagonalization 0.872 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.679 sec Total time needed 1.557 sec 9 9 9 8 8 8 7 7 6 6 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 1 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-4.7834,.1769,-1.8086;-5.3479,1.6508,-.352;-5.7521,-.4294,.014;2.6613,1.0844,-1.2478;4.1845,.5155,.4076;1.4207,.0277,1.2155;.9557,-2.1759,.8313;2.18,-3.4117,-.7632;3.5102,.0954,-.7413;4.147,2.7894,-.4022;3.3696,2.2667,-1.5968;4.99,1.6607,.1625;2.6873,-1.1066,-.398;1.6653,-1.0997,.5649;2.8883,-2.3127,-1.0284;.3158,.0823,2.1091;-1.0076,.1284,1.3966;-1.1404,.7164,.1419;-2.1389,-.3783,2.0246;-3.5074,.2825,.1667;-2.3799,.7896,-.4712;-3.3846,-.298,1.4223;1.2483,-3.2798,.1574;-4.8446,.4132,-.4913;4.2491,-.178,-1.5162;4.7876,3.6194,-.7064;3.46,3.1639,.3603;4.0529,2.0608,-2.433;2.6282,2.9861,-1.9461;5.4469,1.9335,1.1137;5.7999,1.4073,-.535;.467,1.0065,2.669;.3446,-.7435,2.8226;3.6572,-2.4003,-1.7893;-.2773,1.1184,-.3742;-2.0515,-.8474,2.9972;-2.4528,1.2499,-1.4485;-4.2441,-.7017,1.9407;.6593,-4.1578,.3961; 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" 325.17800959999977 AuxInfo=1/0/N:10,18,19,21,22,11,12,15,16,23,17,20,13,14,9,24,1,2,3,8,7,4,5,6/E:(2,3)(4,5)(6,7)(17,18,19)(22,23)/CRV:2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:39nFFFOOON2N2CCCCC3C3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;;s4s5;;s4s10;s5s10;s9;s6s7s13;s8s13;s6;s16;s17;s17;;s18s20;s19s20;s7s8;s1s2s3s20;s9;s10;s10;s11;s11;s12;s12;s16;s16;s15;s18;s19;s21;s22;s23;/rC:-4.7834,.1769,-1.8086;-5.3479,1.6508,-.352;-5.7521,-.4294,.014;2.6613,1.0844,-1.2478;4.1845,.5155,.4076;1.4207,.0277,1.2155;.9557,-2.1759,.8313;2.18,-3.4117,-.7632;3.5102,.0954,-.7413;4.147,2.7894,-.4022;3.3696,2.2667,-1.5968;4.99,1.6607,.1625;2.6873,-1.1066,-.398;1.6653,-1.0997,.5649;2.8883,-2.3127,-1.0284;.3158,.0823,2.1091;-1.0076,.1284,1.3966;-1.1404,.7164,.1419;-2.1389,-.3783,2.0246;-3.5074,.2825,.1667;-2.3799,.7896,-.4712;-3.3846,-.298,1.4223;1.2483,-3.2798,.1574;-4.8446,.4132,-.4913;4.2491,-.178,-1.5162;4.7876,3.6194,-.7064;3.46,3.1639,.3603;4.0529,2.0608,-2.433;2.6282,2.9861,-1.9461;5.4469,1.9335,1.1137;5.7999,1.4073,-.535;.467,1.0065,2.669;.3446,-.7435,2.8226;3.6572,-2.4003,-1.7893;-.2773,1.1184,-.3742;-2.0515,-.8474,2.9972;-2.4528,1.2499,-1.4485;-4.2441,-.7017,1.9407;.6593,-4.1578,.3961; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM F O N C H 1.7300 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 2269 GEPOL Volume 2133.7006 GEPOL Surface-area 1218.8547 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1253.60602308 2098.91981418 -3352.52583727 -5889.85054816 2537.32471089 -0.02937231 -2502.30771511 1248.70169203 2.00392754 87.999992951419 87.999992951419 175.999985902838 -113.863766664649 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -675.3997 -675.3537 -675.2992 -524.7693 -523.7370 -523.7266 -392.6364 -392.5173 -286.5352 -282.8814 -282.6211 -281.6651 -281.3222 -281.1164 -280.8341 -280.8252 -280.4363 -280.3302 -280.2454 -280.1440 -280.1388 -279.9291 -279.9236 -279.4403 -39.1770 -36.6772 -36.5844 -33.3791 -32.8485 -30.8694 -30.3189 -27.5600 -27.2200 -25.8136 -25.0878 -24.4123 -23.8722 -23.2741 -22.1033 -21.9795 -21.5869 -20.6785 -20.5149 -20.0953 -19.7162 -19.1644 -19.0139 -18.9305 -18.4324 -17.9343 -17.6592 -16.9997 -16.7591 -16.5164 -16.0070 -15.8348 -15.8071 -15.5970 -15.3082 -15.2854 -15.2282 -15.1302 -14.9363 -14.7649 -14.7194 -14.6488 -14.2286 -14.1099 -14.0952 -14.0352 -13.8208 -13.5915 -13.2222 -12.9951 -12.5623 -12.1579 -12.0977 -12.0858 -11.9673 -11.4380 -10.9185 -10.9099 -10.0947 -10.0619 -9.9735 -9.6451 -9.5738 -9.4477 0.9371 1.2352 1.2568 1.5050 3.4269 3.8058 3.8926 4.1314 4.3247 4.5853 4.6581 4.7783 4.9021 4.9434 5.0150 5.1616 5.3218 5.4428 5.6121 5.7000 5.8743 5.8782 5.9961 6.1870 6.2437 6.3442 6.5974 6.6846 6.7166 6.9840 7.0335 7.2180 7.5304 7.6859 7.7804 7.9997 8.1767 8.2546 8.3053 8.3741 8.5328 8.5963 8.6975 8.8012 8.9056 9.0490 9.1388 9.3609 9.4159 9.5216 9.5650 9.7464 9.7907 9.9795 10.0567 10.2069 10.4800 10.6278 10.6755 10.8721 11.0009 11.0650 11.2346 11.2674 11.4940 11.6928 11.8642 11.9016 11.9536 12.0936 12.1905 12.4015 12.5331 12.6471 12.6807 12.8076 12.9715 13.0432 13.1883 13.4635 13.5646 13.5949 13.7332 13.7906 13.8574 14.0906 14.1985 14.2655 14.3617 14.4363 14.4511 14.4952 14.7153 14.7719 14.9741 15.1064 15.2056 15.3399 15.6227 15.6790 15.7526 15.9857 16.1578 16.2541 16.3444 16.4133 16.4412 16.5672 16.8228 16.9322 17.2820 17.4599 17.6271 17.7737 17.9907 18.1541 18.2869 18.3456 18.5353 18.7259 19.3920 19.5323 19.6455 19.7528 19.8618 19.9946 20.1629 20.2800 20.3922 20.5200 20.5858 20.7723 20.8790 20.9581 21.1984 21.3480 21.5604 21.6410 21.7445 21.9135 21.9820 22.0327 22.2036 22.3241 22.5622 22.6804 22.9608 23.1484 23.3343 23.4054 23.5469 23.6579 23.8852 23.9670 24.0518 24.3061 24.3364 24.5739 24.7338 24.8858 25.0553 25.0738 25.4195 25.4893 25.5590 25.6447 25.8115 26.0068 26.2832 26.4940 26.6585 26.8896 26.9189 27.2043 27.4550 27.5366 27.7341 27.9692 28.1622 28.5388 28.7402 28.8604 29.0531 29.2479 29.3401 29.4854 29.5797 29.7504 29.8559 30.0328 30.1241 30.3630 30.5978 30.6844 30.7782 31.0202 31.1730 31.2836 31.5937 31.6928 31.8746 32.0216 32.2261 32.2638 32.5259 32.6150 32.9256 33.0796 33.1924 33.4426 33.7854 34.1639 34.2162 34.2760 34.4958 34.7553 34.8444 34.9716 35.3777 35.4834 35.5513 35.7676 35.8659 35.9907 36.1824 36.4258 36.4813 36.7327 36.9236 37.1189 37.5547 37.6528 37.8735 38.0941 38.3289 38.5611 38.6027 38.6761 39.0232 39.0945 39.4273 39.6060 39.7736 39.8449 39.9232 40.2280 40.2925 40.4301 40.5096 40.8515 40.9974 41.1593 41.3698 41.5036 41.8204 41.9515 42.1336 42.2365 42.4528 42.6246 42.6531 42.7648 42.9834 43.2582 43.4257 43.6384 43.8241 43.9406 44.0436 44.1843 44.3931 44.4538 44.6054 44.8293 45.0208 45.1737 45.3310 45.8170 45.9058 46.1656 46.6288 46.7088 47.0103 47.0968 47.1783 47.5110 47.5601 47.8626 48.1282 48.3225 48.4562 48.5346 48.5834 48.9754 49.0847 49.2590 49.3927 49.7593 50.0270 50.2267 50.5852 50.8237 51.0996 51.2395 51.4401 51.8640 52.2910 52.6383 52.9960 53.1722 53.3720 53.8231 54.0228 54.4268 54.7548 54.9850 55.1695 55.3419 55.7659 55.9240 56.0658 56.4911 56.5867 56.7513 56.9440 57.2420 57.2829 57.9283 58.3488 58.7138 58.8256 59.1291 59.2647 59.3537 59.5750 59.7065 60.0604 60.2294 60.4521 60.5806 60.9142 61.1781 61.2412 61.9211 62.0345 62.2870 62.9732 63.0866 63.4217 63.5813 63.9135 64.4173 64.6482 64.7328 64.9144 65.0538 65.3154 65.6294 65.9570 66.1345 66.4829 66.5834 66.9796 67.1687 67.2917 67.5643 67.7254 67.8197 67.8947 68.4548 68.6482 69.1118 69.1887 69.4306 69.8576 70.0581 70.2891 70.7791 70.9377 71.6427 71.8050 71.9724 72.3733 72.6778 73.1894 73.2538 73.4691 73.9412 74.0469 74.2738 74.6923 74.7392 74.8967 75.5416 75.6125 75.7983 76.3479 76.3883 76.5434 76.6729 76.8640 77.1696 77.3523 77.4535 77.6687 77.9628 78.1035 78.3700 78.4706 78.7781 78.9668 79.1081 79.1987 79.5101 79.7496 79.8596 79.9319 80.0209 80.4183 80.5174 80.6332 81.0008 81.1235 81.2713 81.5486 81.6495 81.7276 81.8183 81.9396 82.1508 82.1850 82.5336 82.6555 82.8440 83.0809 83.2988 83.6308 83.7586 83.8498 84.0070 84.0641 84.2553 84.4468 84.4949 84.7286 84.8881 85.0876 85.1024 85.2047 85.3481 85.5264 85.5844 85.7571 86.0760 86.1671 86.3170 86.5133 86.6467 86.8808 87.0464 87.1651 87.3012 87.5987 87.7414 87.8754 88.0920 88.1622 88.3719 88.4248 88.5223 88.8417 88.8989 89.2247 89.2667 89.4525 89.5930 89.6696 89.9311 90.1769 90.3410 90.4957 90.5284 90.6204 90.7994 90.9889 91.1578 91.2310 91.5566 91.6988 91.9330 91.9789 92.0683 92.2390 92.4312 92.6419 92.8572 93.0842 93.2531 93.4749 93.5547 93.8325 93.9164 94.0589 94.1439 94.4647 94.7343 94.8404 95.0237 95.1293 95.3131 95.4870 95.6273 95.7980 95.9540 96.1271 96.2844 96.3430 96.4225 96.7952 97.0555 97.2536 97.3998 97.5998 97.8646 98.0433 98.2560 98.4268 98.7586 98.9538 99.0093 99.4617 99.6157 99.8498 99.9585 100.3459 100.5815 100.6937 100.8161 101.0789 101.2601 101.3077 101.6130 101.7178 101.9977 102.3898 102.5306 102.6385 102.8841 103.1049 103.1243 103.2716 103.5721 103.7162 103.8355 104.1204 104.2746 104.5859 104.7351 104.9387 105.0199 105.1201 105.3962 105.4710 105.7611 105.9117 105.9832 106.1428 106.7131 106.7784 106.9178 107.0759 107.2391 107.4007 107.7437 107.9460 108.2010 108.2374 108.3918 108.5132 108.6332 108.8274 109.0934 109.3331 109.5131 109.5771 109.8175 110.0649 110.2104 110.5320 110.6040 110.8161 110.9630 111.0945 111.1884 111.3678 111.4975 111.5736 111.6601 112.0490 112.2316 112.4311 112.8661 112.9844 113.1525 113.2570 113.4150 113.7458 114.0646 114.0804 114.2507 114.3958 114.7713 115.0198 115.1108 115.3417 115.6574 115.7629 116.0127 116.2093 116.4027 116.5591 116.8747 116.9670 117.1876 117.4629 117.7368 117.9231 118.0775 118.3024 118.5334 118.6668 118.7022 118.9171 119.1524 119.5456 119.8845 119.9671 120.3077 120.6311 120.8046 121.1220 121.4269 121.8240 122.0791 122.2544 122.4191 122.6181 122.7669 123.0703 123.3557 123.5984 123.7502 124.1236 124.3641 124.6383 125.0678 125.4866 126.0369 126.2988 126.8664 127.4959 127.5478 127.7014 128.6081 129.0508 129.2584 129.5605 129.7647 129.9188 130.1896 130.3327 130.6843 131.0083 131.1509 131.6216 132.0058 132.2961 132.3706 132.6661 132.9701 133.1330 133.4654 133.9866 134.1831 134.3329 134.4560 134.5543 134.6651 134.8683 135.1255 135.2327 135.9175 136.2178 136.4839 136.6796 136.7454 137.1916 137.2723 137.6219 138.0562 138.5209 138.6188 138.9411 139.1796 139.7152 139.7955 140.0066 140.0900 140.2402 140.5404 140.9354 141.1988 141.7158 142.0868 142.6014 142.8617 142.9712 143.3108 143.8969 144.0676 144.1270 144.5299 144.8156 145.7764 146.1294 146.6398 146.7572 146.8043 148.0840 148.5006 148.6089 148.8148 149.2057 149.2718 149.3847 149.9243 150.2265 150.5332 150.8168 151.0518 151.1310 151.3881 151.4967 151.6768 151.7859 152.0813 152.3228 152.9895 153.1081 153.4189 153.6167 154.2676 154.6442 155.2973 155.5766 155.7819 156.3989 156.7940 156.9558 157.7880 157.9940 158.1309 158.4231 158.5285 159.9560 160.4168 161.2276 161.8836 162.2810 162.5732 163.1032 163.2721 163.8135 164.6590 165.9266 166.1129 167.0128 168.7117 170.6883 170.8037 171.4122 171.9814 172.5271 175.2268 175.4485 176.7106 177.3342 179.6495 180.4340 181.4618 186.7315 187.0520 187.5600 187.7422 188.6076 188.6732 188.7601 188.8551 189.0747 189.1417 189.2195 189.5509 189.6120 189.8822 190.7791 192.2945 192.3685 192.6543 192.8048 193.0828 193.8041 194.7440 195.4037 195.6411 196.7735 202.4803 202.7495 202.7904 203.1555 203.7583 205.0511 206.1079 206.5345 206.8827 208.3233 209.5165 210.0311 227.8672 228.5444 228.9687 232.9379 233.1888 235.7144 238.8236 240.9655 241.2191 244.2723 245.8216 247.2432 247.5902 250.1978 251.5977 617.6254 625.3740 629.3566 632.1977 632.4315 635.3193 635.8762 637.0107 637.1727 637.6715 639.4626 640.7169 642.6803 643.0286 646.3334 658.4048 883.8732 893.1012 1210.3801 1212.3216 1213.1065 1557.9727 1559.3182 1561.6513 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 F F F O O O N N C C 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 -0.184614 -0.184644 -0.182735 -0.350887 -0.354191 -0.277647 -0.396611 -0.383064 0.298139 -0.101279 0.002775 0.003999 -0.136646 0.343789 0.077418 0.123113 0.016290 -0.189546 -0.192046 -0.054935 -0.157278 -0.137336 0.173197 0.556610 0.090896 0.074539 0.069158 0.088027 0.099052 0.100579 0.085175 0.120361 0.111594 0.127259 0.142060 0.142977 0.148708 0.150338 0.137409 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 F F F O O O N N C C 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 9.1846 9.1846 9.1827 8.3509 8.3542 8.2776 7.3966 7.3831 5.7019 6.1013 5.9972 5.9960 6.1366 5.6562 5.9226 5.8769 5.9837 6.1895 6.1920 6.0549 6.1573 6.1373 5.8268 5.4434 0.9091 0.9255 0.9308 0.9120 0.9009 0.8994 0.9148 0.8796 0.8884 0.8727 0.8579 0.8570 0.8513 0.8497 0.8626 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 -0.1846 -0.1846 -0.1827 -0.3509 -0.3542 -0.2776 -0.3966 -0.3831 0.2981 -0.1013 0.0028 0.0040 -0.1366 0.3438 0.0774 0.1231 0.0163 -0.1895 -0.1920 -0.0549 -0.1573 -0.1373 0.1732 0.5566 0.0909 0.0745 0.0692 0.0880 0.0991 0.1006 0.0852 0.1204 0.1116 0.1273 0.1421 0.1430 0.1487 0.1503 0.1374 1.1133 1.1020 1.1185 1.9651 1.9672 2.1396 2.9516 3.0261 4.0893 3.8453 3.9067 3.9268 3.7242 4.0500 4.0339 3.7528 3.6406 3.9558 4.0081 3.6684 4.0251 3.9613 4.0811 4.4257 1.0061 1.0238 1.0201 1.0063 0.9966 0.9958 1.0041 0.9906 1.0175 1.0189 1.0273 1.0007 1.0099 1.0077 0.9930 1.1133 1.1020 1.1185 1.9651 1.9672 2.1396 2.9516 3.0261 4.0893 3.8453 3.9067 3.9268 3.7242 4.0500 4.0339 3.7528 3.6406 3.9558 4.0081 3.6684 4.0251 3.9613 4.0811 4.4257 1.0061 1.0238 1.0201 1.0063 0.9966 0.9958 1.0041 0.9906 1.0175 1.0189 1.0273 1.0007 1.0099 1.0077 0.9930 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.1274 1.1291 1.1300 1.0546 0.9282 1.0619 0.9454 1.1883 0.9023 1.3804 1.4613 1.4412 1.5041 0.9652 0.9466 0.9426 0.9466 0.9914 0.9978 0.9953 0.9893 0.9837 0.9977 1.2889 1.4744 0.9867 0.9078 0.9620 1.0227 1.3391 1.3942 1.4857 0.9790 1.4601 0.9929 1.3746 1.3652 1.0024 0.9765 0.9753 0.9707 0 23 1 23 2 23 3 8 3 10 4 8 4 11 5 13 5 15 6 13 6 22 7 14 7 22 8 12 8 24 9 10 9 11 9 25 9 26 10 27 10 28 11 29 11 30 12 13 12 14 14 33 15 16 15 31 15 32 16 17 16 18 17 20 17 34 18 21 18 35 19 20 19 21 19 23 20 36 21 37 22 38 -0.017679797 -1253.623702877662 40.46837 -38.41997 2.04840 7.86218 -6.36428 1.49790 3.31727 -2.88332 0.43395 2.57449 6.54382