Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 42 43 44 45 O O C 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 H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.9865,.9543,-.8879;-.4578,-.239,.3669;2.6534,1.104,.3658;1.7033,-.4417,-.8147;.913,-.5429,.5116;1.5966,.556,1.3417;3.7823,.0603,.2643;3.0955,-1.0465,-.5576;3.0532,2.5533,.6068;1.0152,-.9274,-2.0641;3.7245,2.706,1.9687;3.9404,3.1276,-.4935;-1.2986,-1.3584,.2802;-2.7216,-.9314,.0492;-3.7153,-1.9185,-.0352;-3.0719,.4073,-.0857;-5.0324,-1.5304,-.2549;-3.3688,-3.3713,.1062;-4.3935,.7779,-.3025;-5.378,-.1921,-.3881;1.0287,-1.5357,.9614;.8711,1.3332,1.5948;2.0228,.1812,2.2717;4.1166,-.2791,1.2445;4.6526,.4584,-.259;3.6103,-1.2179,-1.5048;3.0421,-2.0057,-.0409;2.1238,3.1352,.6243;1.6303,-.7245,-2.9418;.8619,-2.0057,-2.0171;.0459,-.4514,-2.2148;3.0837,2.3726,2.7862;4.6559,2.1381,2.0227;3.9715,3.7516,2.1589;3.4878,3.0372,-1.4807;4.9174,2.6415,-.5266;4.1182,4.1888,-.3144;-1.2368,-1.9516,1.2054;-.9901,-2.0334,-.5295;-2.3138,1.1756,-.0224;-5.8012,-2.2915,-.3222;-2.921,-3.5892,1.0787;-4.2532,-3.9987,.0055;-2.6497,-3.6934,-.6506;-4.6475,1.8254,-.4038;-6.4104,.0862,-.5576; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1621.8947522456 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 5.602e-06 Time for diagonalization 0.407 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.223 sec Total time needed 0.634 sec 8 8 6 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 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.9865,.9543,-.8879;-.4578,-.239,.3669;2.6534,1.104,.3658;1.7033,-.4417,-.8147;.913,-.5429,.5116;1.5966,.556,1.3417;3.7823,.0603,.2643;3.0955,-1.0465,-.5576;3.0532,2.5533,.6068;1.0152,-.9274,-2.0641;3.7245,2.706,1.9687;3.9404,3.1276,-.4935;-1.2986,-1.3584,.2802;-2.7216,-.9314,.0492;-3.7153,-1.9185,-.0352;-3.0719,.4073,-.0857;-5.0324,-1.5304,-.2549;-3.3688,-3.3713,.1062;-4.3935,.7779,-.3025;-5.378,-.1921,-.3881;1.0287,-1.5357,.9614;.8711,1.3332,1.5948;2.0228,.1812,2.2717;4.1166,-.2791,1.2445;4.6526,.4584,-.259;3.6103,-1.2179,-1.5048;3.0421,-2.0057,-.0409;2.1238,3.1352,.6243;1.6303,-.7245,-2.9418;.8619,-2.0057,-2.0171;.0459,-.4514,-2.2148;3.0837,2.3726,2.7862;4.6559,2.1381,2.0227;3.9715,3.7516,2.1589;3.4878,3.0372,-1.4807;4.9174,2.6415,-.5266;4.1183,4.1888,-.3144;-1.2368,-1.9516,1.2054;-.9901,-2.0334,-.5295;-2.3138,1.1756,-.0224;-5.8012,-2.2915,-.3222;-2.921,-3.5892,1.0787;-4.2532,-3.9987,.0055;-2.6497,-3.6934,-.6506;-4.6475,1.8254,-.4038;-6.4104,.0862,-.5576; 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" 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:1.9865,.9543,-.8879;-.4578,-.239,.3669;2.6534,1.104,.3658;1.7033,-.4417,-.8147;.913,-.5429,.5116;1.5966,.556,1.3417;3.7823,.0603,.2643;3.0955,-1.0465,-.5576;3.0532,2.5533,.6068;1.0152,-.9274,-2.0641;3.7245,2.706,1.9687;3.9404,3.1276,-.4935;-1.2986,-1.3584,.2802;-2.7216,-.9314,.0492;-3.7153,-1.9185,-.0352;-3.0719,.4073,-.0857;-5.0324,-1.5304,-.2549;-3.3688,-3.3713,.1062;-4.3935,.7779,-.3025;-5.378,-.1921,-.3881;1.0287,-1.5357,.9614;.8711,1.3332,1.5948;2.0228,.1812,2.2717;4.1166,-.2791,1.2445;4.6526,.4584,-.259;3.6103,-1.2179,-1.5048;3.0421,-2.0057,-.0409;2.1238,3.1352,.6243;1.6303,-.7245,-2.9418;.8619,-2.0057,-2.0171;.0459,-.4514,-2.2148;3.0837,2.3726,2.7862;4.6559,2.1381,2.0227;3.9715,3.7516,2.1589;3.4878,3.0372,-1.4807;4.9174,2.6415,-.5266;4.1182,4.1888,-.3144;-1.2368,-1.9516,1.2054;-.9901,-2.0334,-.5295;-2.3138,1.1756,-.0224;-5.8012,-2.2915,-.3222;-2.921,-3.5892,1.0787;-4.2532,-3.9987,.0055;-2.6497,-3.6934,-.6506;-4.6475,1.8254,-.4038;-6.4104,.0862,-.5576; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.6280 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 2673 GEPOL Volume 2023.5358 GEPOL Surface-area 1174.0367 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -852.12342794 1621.89475225 -2474.01818018 -4378.27148046 1904.25330028 -0.02084224 -1700.17388878 848.05046084 2.00480274 74.999963647404 74.999963647404 149.999927294808 -85.350290299731 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.4792 -523.2472 -280.9178 -280.8665 -280.8526 -280.8347 -279.8804 -279.8415 -279.5463 -279.5214 -279.5099 -279.4998 -279.4939 -279.2818 -279.2745 -279.2282 -279.2226 -279.1316 -279.0436 -278.9575 -32.0618 -31.4335 -26.6934 -25.2691 -24.9084 -24.3193 -23.9363 -23.6018 -23.1854 -21.8654 -21.5325 -21.3846 -21.0484 -19.5455 -19.3320 -18.9545 -18.5439 -18.0477 -17.6219 -16.7148 -16.3394 -16.2734 -15.9494 -15.2714 -15.2497 -14.8881 -14.7721 -14.6632 -14.2121 -14.1575 -14.0028 -13.6550 -13.5823 -13.4340 -13.4023 -13.0144 -12.9439 -12.8096 -12.4870 -12.4505 -12.2958 -12.0857 -11.9489 -11.8311 -11.5472 -11.4773 -11.4237 -11.3043 -11.0738 -10.7770 -10.6499 -10.0452 -9.2959 -9.0992 -8.7420 1.8619 1.8977 3.1091 3.3520 3.7827 3.9244 3.9621 4.1865 4.3813 4.4318 4.6248 4.8494 4.9931 5.0707 5.1503 5.3129 5.3577 5.5070 5.6551 5.7276 5.8288 5.8911 6.0349 6.1150 6.2571 6.3241 6.3725 6.4842 6.6495 6.6963 6.7985 6.8772 7.0685 7.1080 7.2848 7.3834 7.4622 7.6519 7.8350 7.9177 8.1624 8.2422 8.3374 8.4013 8.4617 8.5313 8.8224 8.8843 8.9777 9.0352 9.2147 9.4720 9.5516 9.7390 9.8738 10.0325 10.2431 10.3299 10.4480 10.5683 10.6068 10.7676 10.8644 11.1137 11.2847 11.4292 11.5948 11.7669 11.8492 11.9852 12.0539 12.1724 12.2813 12.3901 12.4774 12.6369 12.8964 12.9032 12.9278 13.0902 13.1927 13.2833 13.3995 13.4439 13.5992 13.6758 13.9039 13.9288 13.9796 14.0863 14.1449 14.2718 14.3354 14.4810 14.5018 14.6040 14.7133 14.7905 14.9681 15.0280 15.1086 15.2236 15.2420 15.4297 15.4889 15.5574 15.6441 15.7763 15.9139 15.9525 16.0851 16.2161 16.2537 16.3629 16.4964 16.6362 16.6815 16.7757 16.9761 17.0503 17.1616 17.2602 17.4823 17.6481 17.9033 17.9828 18.1470 18.6952 18.7957 18.8957 19.0438 19.4009 19.6472 19.7482 19.9946 20.3255 20.4277 20.6546 20.6729 20.7686 20.9082 21.2453 21.4033 21.4196 21.7508 21.7672 22.0278 22.3885 22.6133 22.7437 22.8428 22.9701 23.0546 23.3037 23.4900 23.6012 23.7641 23.9566 24.1854 24.2922 24.4311 24.5701 24.6146 24.9640 25.0706 25.3027 25.5059 25.6650 25.7230 26.0521 26.1924 26.4750 26.5543 26.8029 27.0858 27.1235 27.2701 27.3087 27.5614 27.6870 27.8299 27.8934 28.1010 28.2488 28.3545 28.5667 28.7232 28.8242 28.9258 29.0820 29.2747 29.5258 29.5436 29.7433 29.7967 30.1265 30.1957 30.2625 30.5487 30.6529 30.7541 30.9990 31.1370 31.2155 31.3276 31.3832 31.5847 31.7330 31.9013 32.0616 32.1877 32.4516 32.6222 32.7579 32.8371 33.1053 33.1434 33.2799 33.5547 33.6226 33.8202 33.9610 34.1385 34.2160 34.4216 34.5897 34.5998 34.8425 34.8942 35.0715 35.1585 35.4184 35.5987 35.7300 35.8124 36.1377 36.2176 36.4830 36.6086 36.7676 36.8422 37.1548 37.4388 37.5273 37.6185 37.7038 37.9524 38.0850 38.2822 38.4646 38.5258 38.6925 38.8453 38.8872 39.2729 39.3743 39.4202 39.8481 39.9728 40.0659 40.1214 40.3406 40.3851 40.5082 40.6163 40.7510 40.9873 41.1147 41.1916 41.5153 41.5911 41.6855 41.7560 41.8721 42.0593 42.3113 42.4468 42.4783 42.6133 42.7783 42.9516 43.0766 43.0833 43.2223 43.4774 43.5028 43.6803 43.9103 43.9605 44.1371 44.2133 44.5167 44.5510 44.6542 44.7354 44.9478 45.1084 45.1565 45.4641 45.5126 45.6827 45.8102 45.8739 46.0526 46.2950 46.3431 46.5427 46.6290 46.9044 47.0851 47.2712 47.5008 47.6425 47.8816 48.1088 48.3467 48.5837 48.7470 48.8955 49.2432 49.5726 49.5877 49.7464 49.8578 49.9699 49.9879 50.1606 50.3099 50.4262 51.0550 51.5302 51.6603 51.9630 52.3560 52.7024 52.9588 53.2248 53.6385 53.9004 54.4886 54.6550 55.2284 55.4379 55.8261 55.8867 56.1672 56.6721 56.9670 57.1140 57.3097 57.5896 57.8084 58.1975 58.5160 58.8536 59.0118 59.2251 59.4181 59.6304 59.6692 60.4459 60.6621 60.8239 61.1126 61.5793 61.7509 62.0984 62.3291 62.8380 63.3599 63.8684 64.6095 64.6919 64.7444 64.8697 64.9597 65.0512 65.4265 65.8113 66.0936 66.4068 66.4828 67.1553 67.4060 67.8076 68.0794 68.1870 68.5151 68.9451 69.3377 69.8357 69.9848 70.0049 70.5762 70.7322 70.9392 71.0356 71.3264 71.7601 71.9219 72.1653 72.4319 72.5310 72.8596 72.9349 73.2820 73.3361 73.7888 73.9637 74.1180 74.4860 74.6126 75.0135 75.0503 75.2985 75.4582 76.0427 76.1824 76.4882 76.5920 76.7068 76.8155 76.9666 77.2405 77.4015 77.5609 77.6308 77.8151 78.0143 78.1793 78.3407 78.5922 78.6672 78.8328 78.9125 79.2824 79.3593 79.5966 79.7624 79.7722 79.9087 80.0742 80.0952 80.2957 80.5902 80.6471 80.8114 81.1158 81.3602 81.3628 81.6355 81.7018 81.8559 81.8906 82.2914 82.3974 82.4244 82.7281 82.9323 83.3443 83.5035 83.6608 83.9047 83.9696 84.1852 84.2771 84.2967 84.5518 84.6604 84.9551 85.0981 85.4753 85.5020 85.5341 85.6632 85.7500 85.8170 86.0230 86.1736 86.2190 86.2988 86.4429 86.6042 86.8649 87.0464 87.2313 87.3957 87.5276 87.8204 87.9776 88.0749 88.2605 88.3363 88.6393 88.7348 88.8108 88.9395 89.1376 89.3596 89.5130 89.5423 89.7175 89.8207 89.9236 90.0713 90.2087 90.3485 90.5875 90.7486 90.9649 91.2210 91.3411 91.5214 91.6257 91.8681 92.1732 92.1994 92.2784 92.5225 92.5440 92.7130 92.7901 92.9170 93.1905 93.4454 93.7143 93.7530 93.9785 94.0036 94.1071 94.4403 94.5815 94.7490 95.0878 95.1941 95.2651 95.3854 95.4513 95.6374 95.6913 95.8412 96.0276 96.1421 96.4236 96.6382 96.6596 96.8159 96.9641 97.2358 97.3983 97.5948 97.6128 97.7106 97.9049 98.1510 98.1755 98.3024 98.4701 98.6480 98.7855 98.9061 99.0220 99.1814 99.3410 99.4610 99.6965 99.7944 99.8910 100.0998 100.2801 100.6288 100.6524 100.8847 100.9947 101.2078 101.2640 101.4256 101.5894 102.0062 102.0498 102.3400 102.3949 102.4862 102.6307 102.8360 102.9505 103.1099 103.3986 103.5383 103.6191 103.7033 104.1179 104.2852 104.4720 104.7599 104.8359 104.9662 105.0816 105.4576 105.7610 105.8898 105.9993 106.0888 106.1654 106.2890 106.4802 106.6998 106.8096 107.0519 107.3299 107.3769 107.4405 107.6905 107.7449 107.9545 107.9737 108.1678 108.4623 108.5150 108.7072 108.8900 109.2711 109.4120 109.5131 109.6397 109.8369 110.2111 110.2118 110.3241 110.6123 110.6567 110.9126 111.1608 111.3394 111.6538 111.7045 111.9639 112.0590 112.2244 112.3640 112.5051 112.7839 112.9060 113.1323 113.2517 113.3836 113.5871 113.6455 113.8232 113.9406 114.0578 114.1337 114.3620 114.6180 114.8952 114.9886 115.1288 115.2364 115.3483 115.5102 115.6071 115.7450 115.9237 116.1417 116.2705 116.5215 116.5987 117.0203 117.0352 117.1062 117.1506 117.3768 117.6308 117.8045 117.9615 118.1140 118.2722 118.2854 118.4472 118.5038 118.6060 118.7908 119.0619 119.1504 119.3694 119.5290 119.5799 119.6266 119.7901 120.0628 120.2688 120.4311 120.5542 120.7994 120.9191 121.1624 121.4607 121.5276 121.7912 121.9122 122.0424 122.2307 122.4831 122.6577 122.7998 122.9836 123.2257 123.4788 123.5453 124.0390 124.2275 124.4033 124.7546 125.1690 125.4872 125.6574 125.8216 125.9593 126.4822 126.6933 126.7050 126.7788 127.2297 127.3360 127.6784 127.7929 128.2163 128.4931 128.8919 129.0627 129.2248 129.3057 129.3271 129.6896 129.8307 129.8551 129.9256 130.0785 130.1450 130.3318 130.7395 130.8788 130.9501 131.1510 131.6464 131.7579 132.4350 132.4843 132.8298 132.9662 133.2580 133.3611 133.5188 133.9204 134.1147 134.4768 134.7924 134.8879 135.1342 135.3469 135.5553 135.6695 135.8778 136.1315 136.4357 136.7399 136.8502 137.1244 137.4417 137.6192 137.8181 137.9281 138.1218 138.5433 138.8850 139.0791 139.3115 139.9895 140.1087 140.3848 140.6787 140.7076 140.9378 141.4203 141.8120 142.0321 142.3730 142.8506 142.9206 143.2059 143.2765 143.6829 144.0292 144.5117 144.7800 144.9339 145.2152 145.2925 145.4493 145.6599 146.0362 146.2546 146.4066 146.4711 147.0984 147.2899 147.3828 147.5667 147.8084 147.8766 148.2205 148.3400 148.5583 148.6368 148.8606 149.2340 149.4090 149.5572 149.9646 150.0338 150.1705 150.4728 150.5617 150.8589 151.0908 151.1595 151.4791 151.9206 152.3384 152.6440 152.8399 153.0778 153.2384 153.5192 153.6133 154.0706 154.4019 154.8698 155.0100 155.4061 155.8619 155.9597 156.4018 156.4857 156.8802 157.2161 157.2839 157.4456 157.7981 158.1528 158.3601 158.6425 158.9148 159.0999 159.4314 159.7430 160.0140 160.2418 160.8667 161.4357 161.6141 161.9383 162.1952 163.3522 163.4187 164.8416 165.6325 166.0698 167.1974 167.7463 168.0982 168.8376 169.4367 172.5831 175.3748 176.5490 178.0509 181.2386 183.9225 190.0775 190.5587 191.4584 193.7236 194.4280 196.4328 204.7293 205.7234 208.9284 210.3477 613.9816 619.9081 632.8806 634.0302 635.8990 636.1733 636.8542 637.8743 639.9478 641.2607 643.1621 644.4436 645.9058 647.5046 648.0378 649.4007 649.6169 659.6640 1216.7998 1218.0744 -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 42 43 44 45 O O C 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 H H H H H H -0.416460 -0.374635 0.330801 0.357135 0.093973 -0.248788 -0.247271 -0.215595 0.017688 -0.342458 -0.315539 -0.296738 0.033455 0.081359 -0.113548 -0.218704 -0.120816 -0.246477 -0.174055 -0.174394 0.077686 0.084920 0.096278 0.086441 0.102256 0.081640 0.085892 0.036142 0.099291 0.100230 0.098445 0.095614 0.087475 0.096057 0.093019 0.078174 0.095577 0.107675 0.101688 0.141085 0.136981 0.103691 0.091807 0.103627 0.154574 0.154800 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 O O C 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 H H H H H H 8.4165 8.3746 5.6692 5.6429 5.9060 6.2488 6.2473 6.2156 5.9823 6.3425 6.3155 6.2967 5.9665 5.9186 6.1135 6.2187 6.1208 6.2465 6.1741 6.1744 0.9223 0.9151 0.9037 0.9136 0.8977 0.9184 0.9141 0.9639 0.9007 0.8998 0.9016 0.9044 0.9125 0.9039 0.9070 0.9218 0.9044 0.8923 0.8983 0.8589 0.8630 0.8963 0.9082 0.8964 0.8454 0.8452 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.4165 -0.3746 0.3308 0.3571 0.0940 -0.2488 -0.2473 -0.2156 0.0177 -0.3425 -0.3155 -0.2967 0.0335 0.0814 -0.1135 -0.2187 -0.1208 -0.2465 -0.1741 -0.1744 0.0777 0.0849 0.0963 0.0864 0.1023 0.0816 0.0859 0.0361 0.0993 0.1002 0.0984 0.0956 0.0875 0.0961 0.0930 0.0782 0.0956 0.1077 0.1017 0.1411 0.1370 0.1037 0.0918 0.1036 0.1546 0.1548 2.0312 1.9372 3.7411 3.7142 3.9111 4.0260 4.0064 3.9848 3.7528 3.8983 3.9496 3.9344 3.8855 3.4996 3.8656 3.9528 3.8504 3.9360 3.9184 3.9128 1.0109 1.0379 1.0126 1.0136 1.0058 1.0171 1.0114 1.0240 1.0121 0.9978 1.0113 1.0025 0.9980 1.0043 1.0176 1.0037 1.0034 0.9933 0.9655 1.0279 1.0008 0.9962 1.0068 0.9944 0.9929 0.9909 2.0312 1.9372 3.7411 3.7142 3.9111 4.0260 4.0064 3.9848 3.7528 3.8983 3.9496 3.9344 3.8855 3.4996 3.8656 3.9528 3.8504 3.9360 3.9184 3.9128 1.0109 1.0379 1.0126 1.0136 1.0058 1.0171 1.0114 1.0240 1.0121 0.9978 1.0113 1.0025 0.9980 1.0043 1.0176 1.0037 1.0034 0.9933 0.9655 1.0279 1.0008 0.9962 1.0068 0.9944 0.9929 0.9909 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9524 0.9716 0.8599 0.9854 0.9323 0.9404 0.8916 0.9535 0.9451 0.8348 0.9650 0.9895 1.0458 1.0085 0.9504 1.0024 1.0228 1.0224 0.9937 0.9273 0.9470 1.0167 0.9956 1.0066 1.0076 0.9938 0.9860 0.9987 0.9983 0.9848 0.9994 0.8998 0.9681 0.9904 1.3558 1.3616 1.4234 0.9765 1.4307 0.9765 1.4085 0.9853 0.9871 0.9918 0.9865 1.4262 0.9841 0.9835 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.022160364 -852.145588301738 16.02823 -15.31854 0.70969 0.49113 -1.90959 -1.41846 2.04082 -1.35581 0.68501 1.72770 4.39145