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 40 41 O O O N N C 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 H H H H H 1 1 1 2 2 3 3 3 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 4 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.1351,-1.4311,.2941;2.4041,2.5777,-.143;1.7352,-3.1009,-1.1729;1.9185,.3902,-1.5698;1.8524,-.9471,-1.8497;-1.4384,1.0101,-.1021;.8787,.9559,-.8307;-.4007,.4254,-.8341;-2.789,.412,-.1167;1.1348,2.1206,-.0849;-1.1644,2.1525,.6387;.1125,2.7035,.6454;2.1322,-2.3101,1.4392;-2.9607,-.9741,-.1261;-3.9298,1.2176,-.121;3.5041,-2.9254,1.617;1.7133,-1.4524,2.6136;-4.2289,-1.5353,-.1413;-5.1983,.6567,-.1334;-5.3547,-.7227,-.1445;1.8958,-1.9276,-.9081;2.7693,3.6685,.6775;-.6027,-.455,-1.4315;-1.9349,2.6156,1.2414;.2958,3.5861,1.2437;1.389,-3.0951,1.2822;2.8461,.6944,-1.3108;-2.095,-1.625,-.1018;-3.8276,2.2958,-.1363;3.5091,-3.565,2.5004;3.7872,-3.5426,.764;4.2665,-2.1567,1.7559;2.4222,-.642,2.7924;1.6668,-2.0618,3.5164;.7251,-1.0182,2.4551;1.6344,-1.2129,-2.7984;-4.3369,-2.6126,-.1428;-6.0678,1.3018,-.1438;-6.3446,-1.1604,-.1565;2.2185,4.577,.4198;3.8288,3.8444,.5038;2.6195,3.4491,1.7381; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1798.6046140548 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 5.666e-06 Time for diagonalization 0.512 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.845 sec Total time needed 1.361 sec 8 8 8 7 7 6 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 1 1 1 1 1 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.1351,-1.4311,.2941;2.4041,2.5777,-.143;1.7352,-3.1009,-1.1729;1.9185,.3902,-1.5698;1.8524,-.9471,-1.8497;-1.4384,1.0101,-.1021;.8787,.9559,-.8307;-.4007,.4254,-.8341;-2.789,.412,-.1167;1.1348,2.1206,-.0849;-1.1644,2.1525,.6387;.1125,2.7035,.6454;2.1322,-2.3101,1.4392;-2.9607,-.9741,-.1261;-3.9298,1.2176,-.121;3.5041,-2.9254,1.617;1.7133,-1.4524,2.6136;-4.2289,-1.5353,-.1413;-5.1983,.6568,-.1334;-5.3547,-.7227,-.1445;1.8958,-1.9276,-.9081;2.7693,3.6685,.6775;-.6027,-.455,-1.4315;-1.9349,2.6156,1.2414;.2958,3.5861,1.2437;1.389,-3.0951,1.2822;2.8461,.6944,-1.3108;-2.095,-1.625,-.1018;-3.8276,2.2958,-.1363;3.5091,-3.565,2.5004;3.7872,-3.5426,.764;4.2665,-2.1567,1.7559;2.4222,-.642,2.7924;1.6668,-2.0618,3.5164;.7251,-1.0182,2.4551;1.6344,-1.2129,-2.7984;-4.3369,-2.6126,-.1428;-6.0678,1.3018,-.1438;-6.3446,-1.1604,-.1565;2.2185,4.577,.4198;3.8288,3.8444,.5038;2.6195,3.4491,1.7381; 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" 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.1351,-1.4311,.2941;2.4041,2.5777,-.143;1.7352,-3.1009,-1.1729;1.9185,.3902,-1.5698;1.8524,-.9471,-1.8497;-1.4384,1.0101,-.1021;.8787,.9559,-.8307;-.4007,.4254,-.8341;-2.789,.412,-.1167;1.1348,2.1206,-.0849;-1.1644,2.1525,.6387;.1125,2.7035,.6454;2.1322,-2.3101,1.4392;-2.9607,-.9741,-.1261;-3.9298,1.2176,-.121;3.5041,-2.9254,1.617;1.7133,-1.4524,2.6136;-4.2289,-1.5353,-.1413;-5.1983,.6567,-.1334;-5.3547,-.7227,-.1445;1.8958,-1.9276,-.9081;2.7693,3.6685,.6775;-.6027,-.455,-1.4315;-1.9349,2.6156,1.2414;.2958,3.5861,1.2437;1.389,-3.0951,1.2822;2.8461,.6944,-1.3108;-2.095,-1.625,-.1018;-3.8276,2.2958,-.1363;3.5091,-3.565,2.5004;3.7872,-3.5426,.764;4.2665,-2.1567,1.7559;2.4222,-.642,2.7924;1.6668,-2.0618,3.5164;.7251,-1.0182,2.4551;1.6344,-1.2129,-2.7984;-4.3369,-2.6126,-.1428;-6.0678,1.3018,-.1438;-6.3446,-1.1604,-.1565;2.2185,4.577,.4198;3.8288,3.8444,.5038;2.6195,3.4491,1.7381; 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 2454 GEPOL Volume 2095.4036 GEPOL Surface-area 1219.2667 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -995.13859076 1798.60461405 -2793.74320481 -4927.04288884 2133.29968402 -0.02955224 -1985.92200161 990.78341085 2.00439569 79.999913787016 79.999913787016 159.999827574033 -96.153917478371 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.5446 -524.3299 -522.7399 -393.8577 -393.6112 -283.8684 -281.3522 -281.2884 -280.8293 -280.8005 -280.0189 -279.8901 -279.6656 -279.6636 -279.6588 -279.6400 -279.6387 -279.6202 -279.5972 -279.5420 -279.2070 -279.1869 -33.8006 -32.5231 -31.0869 -30.7643 -27.1022 -26.6046 -25.7460 -24.7716 -24.2745 -23.5080 -23.1950 -23.1314 -21.9039 -21.8826 -20.8934 -19.9583 -19.7763 -19.2620 -18.8840 -18.3675 -18.0193 -17.8023 -17.3283 -16.9586 -16.5257 -16.0943 -15.7056 -15.6493 -15.5657 -15.1619 -14.9462 -14.8554 -14.7157 -14.4612 -14.1108 -14.0274 -14.0026 -13.5985 -13.4175 -13.1116 -13.0940 -12.9747 -12.8185 -12.5495 -12.2968 -11.8883 -11.7433 -11.6746 -11.5795 -11.5052 -11.4742 -10.9578 -10.5242 -10.0654 -9.6278 -9.3299 -8.6135 -7.6963 1.1210 1.6815 1.8838 2.8796 3.0458 3.4400 3.5116 3.8110 3.9965 4.0961 4.2572 4.4711 4.6398 4.9157 5.0719 5.1243 5.2216 5.3306 5.4152 5.5440 5.5962 5.7619 5.7910 5.8951 5.9713 6.2359 6.2896 6.5320 6.6568 6.7362 6.8874 6.9457 6.9839 7.1150 7.3340 7.6446 7.6821 7.8887 7.9538 8.0173 8.1873 8.2789 8.4259 8.5724 8.6151 8.7025 8.9251 8.9402 9.1228 9.2340 9.2586 9.6068 9.6886 9.8758 10.0531 10.1676 10.2492 10.3495 10.6544 10.6731 10.7764 10.9130 11.0632 11.1493 11.2311 11.3470 11.5791 11.6572 11.7833 11.8989 11.9418 12.0643 12.2088 12.2776 12.3200 12.4179 12.6344 12.6966 12.8801 13.0005 13.1794 13.2849 13.3031 13.5427 13.6141 13.7079 13.8661 13.9070 14.0266 14.0675 14.1356 14.2400 14.3045 14.3968 14.4821 14.7346 14.7957 14.8587 14.9544 14.9875 15.0630 15.2281 15.3164 15.4577 15.6084 15.6616 15.8503 16.0000 16.0538 16.1503 16.2254 16.5073 16.7218 16.8740 16.9851 17.1472 17.2504 17.4130 17.5884 17.7514 17.8720 18.0430 18.2008 18.3742 18.5495 18.7188 18.9402 19.0694 19.1603 19.3383 19.4907 19.7336 20.0439 20.1528 20.1834 20.3275 20.4993 20.5728 20.8493 20.9864 21.1453 21.1827 21.2806 21.5240 21.7181 21.8185 21.9567 22.0649 22.2685 22.3899 22.5451 22.7456 22.7833 22.8741 23.0608 23.2905 23.4439 23.4670 23.7154 24.0238 24.2745 24.4921 24.5500 24.7023 24.9333 25.2345 25.3294 25.4470 25.6254 25.7332 26.1510 26.1971 26.2808 26.4358 26.6782 26.7403 26.8047 26.9484 27.2007 27.3127 27.4793 27.6278 27.7320 27.9798 28.1626 28.2013 28.2418 28.5911 28.6987 28.8241 28.9049 29.0421 29.1757 29.2519 29.5045 29.5127 29.6797 29.8100 29.9507 30.2167 30.4993 30.5864 30.7101 31.0059 31.0829 31.2093 31.4777 31.6902 31.8416 32.1164 32.2453 32.3727 32.4828 32.5283 32.7362 33.0707 33.1264 33.3375 33.5217 33.5851 33.8114 33.8924 34.1332 34.3376 34.5796 34.6983 34.8330 35.0968 35.2315 35.5674 35.6810 35.7817 35.9135 36.0824 36.4054 36.4527 36.6326 36.8505 36.9815 37.1447 37.2035 37.5779 37.7699 37.9094 38.1005 38.3060 38.4388 38.6681 38.7098 38.7882 39.0633 39.1365 39.1980 39.3908 39.6145 39.6982 39.8052 40.0218 40.1490 40.3967 40.5237 40.7315 40.8323 41.0399 41.2562 41.3094 41.3935 41.6331 41.7825 41.9279 42.0103 42.1008 42.3005 42.4244 42.6172 42.6335 42.9103 43.0775 43.3011 43.4861 43.5400 43.6130 43.9165 44.1062 44.2116 44.4439 44.6744 44.8003 44.8832 45.0606 45.2000 45.3570 45.3995 45.5851 45.6271 45.7792 46.0396 46.0873 46.2551 46.3506 46.6668 46.8701 47.1016 47.2598 47.4395 47.4614 47.6215 47.8888 48.0560 48.5249 48.9272 49.0068 49.1624 49.6027 49.7380 49.8093 50.0583 50.3291 50.4894 50.9408 51.0098 51.4481 51.7714 51.8914 52.0673 52.3508 52.5731 52.7907 53.3756 53.7963 53.9562 54.2041 54.5682 54.7868 55.3695 55.4635 55.7258 55.9973 56.5168 56.6248 57.0702 57.2821 57.3962 57.5789 57.7803 58.0033 58.2676 58.3435 58.6002 58.9231 58.9993 59.6245 59.7608 59.8924 60.3342 60.6260 60.8017 61.0539 61.2111 61.5455 61.8915 62.2352 62.3090 62.7165 62.9080 63.3134 63.5487 63.8640 63.9278 64.0969 64.4944 64.7292 65.1546 65.5781 65.6135 65.7204 65.9296 66.2124 66.8356 67.1662 67.4228 67.6596 67.9397 68.1171 68.3813 68.4722 69.1070 69.4585 69.8386 69.9370 70.2606 70.6141 70.8061 71.3379 71.5853 71.8227 72.0595 72.4561 72.7133 72.7992 73.0112 73.3361 73.7742 74.2463 74.3132 74.7688 74.9818 75.4109 75.5091 75.9128 76.1648 76.2573 76.5410 76.5970 76.9902 77.0293 77.2614 77.5003 77.6522 77.9214 78.2314 78.4228 78.5616 78.7263 78.9830 79.0653 79.2019 79.3280 79.4217 79.4734 79.6225 79.7222 79.7942 79.8747 80.1778 80.2919 80.5551 80.7426 80.9477 81.0263 81.4050 81.5369 81.8789 82.0171 82.0400 82.0667 82.1783 82.3376 82.4676 82.7752 82.8624 83.0084 83.1717 83.4307 83.6788 83.8217 83.8723 84.0076 84.2510 84.4115 84.5050 84.5601 84.7966 84.9686 85.1820 85.1959 85.2707 85.4767 85.5481 85.7134 85.7834 85.8516 85.9894 85.9957 86.1862 86.3623 86.5241 86.6593 86.8881 87.0336 87.1824 87.2929 87.6107 87.7575 87.8562 88.2318 88.3759 88.4834 88.6341 88.7170 88.7399 88.8400 88.9957 89.1002 89.3503 89.7696 89.9442 90.0484 90.1172 90.2206 90.2527 90.4550 90.6195 90.6937 90.7948 91.0537 91.3239 91.4841 91.6222 91.8183 91.9624 92.1019 92.4697 92.4972 92.7675 92.8075 93.0738 93.1203 93.3196 93.4651 93.5246 93.6169 93.7227 93.7596 94.0641 94.1790 94.3898 94.4801 94.6317 94.8476 95.0080 95.1161 95.3770 95.5350 95.6544 95.9052 96.0513 96.1820 96.3006 96.5401 96.6961 96.8510 97.0343 97.1060 97.3086 97.5929 97.6255 97.6726 98.0717 98.1393 98.2470 98.3518 98.7525 98.8847 98.9623 99.0340 99.1832 99.3812 99.4336 99.6021 99.9271 100.0715 100.3653 100.5184 100.5995 100.8223 101.0112 101.4088 101.4482 101.5787 101.6904 102.0910 102.4364 102.5183 102.7794 102.9541 103.1522 103.3480 103.7835 103.8821 104.3261 104.3579 104.5072 104.9927 105.0439 105.2385 105.4762 105.6581 105.7923 105.9120 106.0654 106.1492 106.2113 106.3152 106.4584 106.7575 107.0260 107.1785 107.3102 107.3808 107.5117 107.7542 107.9671 108.1175 108.3493 108.3618 108.6085 108.8627 108.8961 109.2668 109.4528 109.6269 109.9034 110.0222 110.2492 110.3491 110.4842 110.7206 111.0299 111.1256 111.4086 111.4679 111.6906 111.8568 112.0229 112.0522 112.2067 112.5140 112.8987 113.0771 113.1595 113.2866 113.5017 113.8794 113.9425 114.0818 114.2196 114.4872 114.6012 114.8333 114.9049 115.1809 115.2794 115.4762 115.5292 115.7465 115.9482 116.0012 116.1986 116.3484 116.4988 116.5978 116.7938 117.0254 117.2121 117.4452 117.6883 117.7744 117.9262 118.2464 118.5010 118.5706 118.8507 118.9408 119.0041 119.1223 119.3674 119.5242 119.8837 120.0062 120.4041 120.4671 120.6327 120.7874 121.0808 121.2266 121.5516 121.8723 122.0142 122.3652 122.5104 122.6706 123.2108 123.3959 123.9066 124.2481 124.5190 124.8481 125.1219 125.3567 125.5708 125.7891 125.9710 126.3366 126.4743 126.7692 127.0254 127.1648 127.2815 127.5969 128.0296 128.5481 128.7028 128.9626 129.1290 129.3772 129.5522 129.6468 129.9437 130.3080 130.3879 130.5088 130.8223 130.9100 131.6236 131.7402 132.0309 132.2075 132.4877 132.5803 132.6779 132.7850 132.9439 132.9938 133.2913 133.5962 133.7057 134.1225 134.5742 135.3117 135.4550 135.8058 135.9661 136.1804 136.5357 136.8394 137.1904 137.5901 138.0148 138.1424 138.4891 138.8102 138.9071 139.0193 139.3359 139.8768 139.9452 139.9904 140.2901 140.6267 140.9034 141.2884 142.1002 142.2400 142.3547 142.7369 142.9431 143.3941 143.6698 143.7284 144.1500 144.4902 144.7429 144.8701 145.0160 145.3573 145.4891 145.7204 146.0154 146.5070 146.9067 147.3041 147.8187 147.9584 148.3329 148.4042 148.5810 148.7478 149.1572 149.1713 149.3055 149.5803 149.7842 149.9706 150.3261 150.6222 150.9470 151.1629 151.2813 151.6436 151.8266 152.5451 153.0423 153.1432 153.7394 153.8718 154.1907 154.3078 154.5626 154.7106 155.3330 155.4497 155.9029 156.0590 156.8431 157.4341 157.4827 157.7949 158.0348 158.3937 158.6282 158.7713 159.0966 159.3532 159.4825 160.2088 161.6451 161.9850 162.4871 163.2420 163.6778 163.8893 164.8834 166.9712 167.7830 168.4354 168.6743 168.8571 169.7052 170.6905 171.7776 171.8681 173.1539 174.1525 174.2370 176.5873 177.0155 178.8914 179.5201 180.4228 180.7279 181.1343 184.6669 185.3596 185.8835 186.8962 187.8476 188.7100 189.2915 191.1585 192.2483 193.5908 194.5758 195.0792 196.8780 200.1236 202.8033 206.7440 207.2401 208.8120 618.4123 624.2902 630.7049 631.7053 633.1646 634.2060 635.0828 635.5884 637.2344 637.7723 638.3359 645.8454 645.9686 646.8982 648.7725 654.6536 661.4541 893.3172 896.9647 1198.1055 1211.3149 1212.7497 -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 41 O O O N N C 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 H H H H H -0.300590 -0.345743 -0.513238 -0.119500 -0.131043 0.128289 -0.021030 -0.180844 0.104622 0.266519 -0.244870 -0.197555 0.148398 -0.216655 -0.210026 -0.257862 -0.255120 -0.165220 -0.167086 -0.153053 0.478651 -0.130807 0.132536 0.142492 0.139572 0.066359 0.156623 0.142413 0.143239 0.095732 0.094070 0.088400 0.089570 0.097732 0.093515 0.191771 0.154829 0.154165 0.156729 0.110927 0.121287 0.111805 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 O O O N N C 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 H H H H H 8.3006 8.3457 8.5132 7.1195 7.1310 5.8717 6.0210 6.1808 5.8954 5.7335 6.2449 6.1976 5.8516 6.2167 6.2100 6.2579 6.2551 6.1652 6.1671 6.1531 5.5213 6.1308 0.8675 0.8575 0.8604 0.9336 0.8434 0.8576 0.8568 0.9043 0.9059 0.9116 0.9104 0.9023 0.9065 0.8082 0.8452 0.8458 0.8433 0.8891 0.8787 0.8882 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 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 -0.3006 -0.3457 -0.5132 -0.1195 -0.1310 0.1283 -0.0210 -0.1808 0.1046 0.2665 -0.2449 -0.1976 0.1484 -0.2167 -0.2100 -0.2579 -0.2551 -0.1652 -0.1671 -0.1531 0.4787 -0.1308 0.1325 0.1425 0.1396 0.0664 0.1566 0.1424 0.1432 0.0957 0.0941 0.0884 0.0896 0.0977 0.0935 0.1918 0.1548 0.1542 0.1567 0.1109 0.1213 0.1118 2.1083 2.0376 2.0025 3.0905 3.2119 3.5793 4.0950 3.9207 3.5196 3.8541 3.9884 3.8998 3.8187 3.9355 3.9428 3.9113 3.9285 3.9188 3.9195 3.8954 4.3787 3.8807 1.0256 1.0053 1.0095 1.0239 1.0373 1.0090 1.0069 1.0070 1.0167 1.0068 1.0057 1.0085 1.0070 1.0058 0.9942 0.9940 0.9907 0.9848 0.9937 0.9875 2.1083 2.0376 2.0025 3.0905 3.2119 3.5793 4.0950 3.9207 3.5196 3.8541 3.9884 3.8998 3.8187 3.9355 3.9428 3.9113 3.9285 3.9188 3.9195 3.8954 4.3787 3.8807 1.0256 1.0053 1.0095 1.0239 1.0373 1.0090 1.0069 1.0070 1.0167 1.0068 1.0057 1.0085 1.0070 1.0058 0.9942 0.9940 0.9907 0.9848 0.9937 0.9875 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8556 1.1820 1.0521 0.9163 1.8910 0.9337 1.1151 0.9775 1.2466 0.9552 1.3606 0.8930 1.4110 1.4650 1.3414 0.9420 1.3478 1.3544 1.3823 1.4309 0.9780 0.9718 0.9647 0.9590 1.0048 1.4577 0.9827 1.4609 0.9800 0.9869 0.9861 0.9846 0.9874 0.9876 0.9932 1.4058 0.9829 1.4048 0.9833 0.9801 0.9780 0.9835 0.9786 0 12 0 20 1 9 1 21 2 20 3 4 3 6 3 26 4 20 4 35 5 7 5 8 5 10 6 7 6 9 7 22 8 13 8 14 9 11 10 11 10 23 11 24 12 15 12 16 12 25 13 17 13 27 14 18 14 28 15 29 15 30 15 31 16 32 16 33 16 34 17 19 17 36 18 19 18 37 19 38 21 39 21 40 21 41 -0.019307787 -995.157898546146 5.79142 -5.08888 0.70254 -0.88483 2.36286 1.47804 13.15724 -11.99206 1.16518 2.00893 5.10629