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 39 40 41 42 43 44 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 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 5 5 5 5 5 5 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-2.1698,-1.3244,-1.1361;-1.3219,-3.2218,-1.688;-2.7794,-3.118,-.1054;.4216,-1.6525,-.2633;1.3097,-1.144,1.7406;.5955,1.8185,-1.6876;2.3229,-.5205,-.2054;1.307,1.9802,.4487;3.2513,.4374,.3594;4.6509,.2506,-.2379;2.7142,1.8702,.1537;5.1773,-1.1532,.0386;5.6284,1.2917,.2991;1.3565,-1.0933,.5285;.3482,1.8556,-.4869;-1.0597,1.7641,.0002;-2.0847,2.1197,-.8738;-1.3994,1.2652,1.256;-3.7568,1.4843,.7549;-.6492,-2.3027,.388;-3.4101,1.9926,-.4959;-2.7287,1.1257,1.6227;-5.1908,1.2895,1.1396;-1.7311,-2.4891,-.6482;3.3097,.2393,1.4322;4.5716,.3859,-1.324;3.2538,2.562,.7992;2.8853,2.1895,-.8753;6.172,-1.2838,-.3906;5.2563,-1.3376,1.1131;4.5364,-1.927,-.3841;6.6333,1.0985,-.0795;5.3694,2.3091,.0048;5.6798,1.2617,1.3905;2.1943,-.4961,-1.2082;1.0456,2.0497,1.4185;-1.8476,2.5038,-1.8576;-.6394,.946,1.9577;-1.0539,-1.7111,1.2121;-.349,-3.2795,.7774;-4.1897,2.2859,-1.1889;-2.967,.7223,2.5997;-5.5289,.2862,.8712;-5.339,1.4022,2.2134;-5.8446,1.9964,.6301; 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 1407 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1038 ENuc 2284.9158853653 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 6.344e-06 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.188 sec Total time needed 0.572 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 1 1 1 1 1 1 325.17800959999977 AuxInfo=1/0/N:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-2.1698,-1.3244,-1.1361;-1.3219,-3.2218,-1.688;-2.7794,-3.118,-.1054;.4216,-1.6525,-.2633;1.3097,-1.144,1.7406;.5955,1.8185,-1.6876;2.3229,-.5205,-.2054;1.307,1.9802,.4487;3.2513,.4374,.3594;4.6509,.2506,-.2379;2.7142,1.8702,.1537;5.1773,-1.1532,.0386;5.6284,1.2917,.2991;1.3565,-1.0933,.5285;.3482,1.8556,-.4869;-1.0597,1.7641,.0002;-2.0847,2.1197,-.8738;-1.3994,1.2652,1.256;-3.7568,1.4843,.7549;-.6492,-2.3027,.388;-3.4101,1.9926,-.4959;-2.7287,1.1257,1.6227;-5.1908,1.2895,1.1396;-1.7311,-2.4891,-.6482;3.3097,.2393,1.4322;4.5716,.3859,-1.324;3.2538,2.562,.7992;2.8853,2.1895,-.8753;6.172,-1.2838,-.3906;5.2563,-1.3376,1.1131;4.5364,-1.927,-.3841;6.6333,1.0985,-.0795;5.3694,2.3091,.0048;5.6798,1.2617,1.3905;2.1943,-.4961,-1.2082;1.0456,2.0497,1.4185;-1.8476,2.5038,-1.8576;-.6394,.946,1.9577;-1.0539,-1.7111,1.2121;-.349,-3.2795,.7774;-4.1897,2.2859,-1.1889;-2.967,.7223,2.5997;-5.5289,.2862,.8712;-5.339,1.4022,2.2134;-5.8446,1.9964,.6301; 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:12,13,23,21,22,17,18,11,20,10,19,16,9,15,14,24,1,2,3,8,7,6,5,4/E:(1,2)(4,5)(6,7)(17,18,19)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,14.3,15.3,22.1,23.1/rA:45nFFFOO1O1NNCCCCCC3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s9;s8s9;s10;s10;s4s5s7;s6s8;s15;s16;s16;;s4;s17s19;s18s19;s19;s1s2s3s20;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s7;s8;s17;s18;s20;s20;s21;s22;s23;s23;s23;/rC:-2.1698,-1.3244,-1.1361;-1.3219,-3.2218,-1.688;-2.7794,-3.118,-.1054;.4216,-1.6525,-.2633;1.3097,-1.144,1.7406;.5955,1.8185,-1.6876;2.3229,-.5205,-.2054;1.307,1.9802,.4487;3.2513,.4374,.3594;4.6509,.2506,-.2379;2.7142,1.8702,.1537;5.1773,-1.1532,.0386;5.6284,1.2917,.2991;1.3565,-1.0933,.5285;.3482,1.8556,-.4869;-1.0597,1.7641,.0002;-2.0847,2.1197,-.8738;-1.3994,1.2652,1.256;-3.7568,1.4843,.7549;-.6492,-2.3027,.388;-3.4101,1.9926,-.4959;-2.7287,1.1257,1.6227;-5.1908,1.2895,1.1396;-1.7311,-2.4891,-.6482;3.3097,.2393,1.4322;4.5716,.3859,-1.324;3.2538,2.562,.7992;2.8853,2.1895,-.8753;6.172,-1.2838,-.3906;5.2563,-1.3376,1.1131;4.5364,-1.927,-.3841;6.6333,1.0985,-.0795;5.3694,2.3091,.0048;5.6798,1.2617,1.3905;2.1943,-.4961,-1.2082;1.0456,2.0497,1.4185;-1.8476,2.5038,-1.8576;-.6394,.946,1.9577;-1.0539,-1.7111,1.2121;-.349,-3.2795,.7774;-4.1897,2.2859,-1.1889;-2.967,.7223,2.5997;-5.5289,.2862,.8712;-5.339,1.4022,2.2134;-5.8446,1.9964,.6301; 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 2655 GEPOL Volume 2283.0601 GEPOL Surface-area 1323.5894 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1257.31893652 2284.91588537 -3542.23482188 -6265.76874205 2723.53392017 -0.03721715 -2509.50585347 1252.18691695 2.00409845 91.000271879340 91.000271879340 182.000543758681 -115.096073257912 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -675.5020 -675.4509 -675.4428 -524.9411 -522.8432 -522.4799 -393.1358 -393.1232 -286.5879 -283.9670 -282.6125 -281.7753 -280.7052 -280.4624 -280.1252 -280.0358 -279.9344 -279.8259 -279.7291 -279.6841 -279.6574 -279.3174 -279.1198 -279.0393 -39.2970 -36.7853 -36.7382 -33.9740 -31.6708 -31.2240 -29.0348 -28.2904 -26.8543 -25.4292 -24.6213 -24.5756 -23.6197 -23.2141 -22.1331 -21.7948 -21.5058 -20.8415 -19.7363 -19.6363 -19.3724 -19.3352 -19.1933 -18.8592 -18.6110 -18.1816 -17.8609 -17.6545 -16.8515 -16.3295 -16.0174 -15.9647 -15.8602 -15.6937 -15.5418 -15.2941 -15.1881 -14.8523 -14.7939 -14.7023 -14.4973 -14.2831 -14.1935 -14.1768 -14.1487 -14.0326 -13.8662 -13.7679 -13.5242 -13.1212 -12.9463 -12.8662 -12.8526 -12.5377 -12.3605 -12.1139 -11.8107 -11.7219 -11.6218 -11.3606 -11.3183 -10.7536 -10.1674 -10.0243 -9.4555 -9.3562 -9.0081 0.9021 1.5916 3.0713 3.3844 3.4384 3.6348 3.8375 3.8663 4.0844 4.3196 4.4027 4.5956 4.7451 4.8764 4.9825 5.1329 5.2979 5.4185 5.5708 5.5872 5.7790 5.8475 6.0202 6.0862 6.2071 6.3320 6.3809 6.4360 6.5369 6.6020 6.7227 6.8279 6.9112 7.0318 7.3362 7.4714 7.6503 7.7820 7.8462 7.9892 8.1112 8.2497 8.4133 8.4913 8.5732 8.6312 8.8194 9.0725 9.1619 9.1728 9.3242 9.4462 9.5489 9.6117 9.7967 10.0059 10.1007 10.1753 10.2106 10.4221 10.4556 10.8285 10.8793 10.9412 11.0540 11.2062 11.4484 11.6463 11.7407 11.8821 11.9759 12.0450 12.3463 12.3601 12.3784 12.5085 12.6311 12.7519 12.9468 12.9740 13.1559 13.2398 13.3578 13.4673 13.5311 13.5967 13.7225 13.8456 13.9218 14.0202 14.1879 14.2518 14.3659 14.4039 14.4563 14.6306 14.7442 14.8539 15.0426 15.1239 15.1957 15.2255 15.2600 15.3556 15.4765 15.5576 15.6682 15.8271 15.8884 15.9592 16.0837 16.2695 16.3258 16.5235 16.7612 16.8618 16.8863 17.1436 17.2964 17.4950 17.5661 17.7680 17.7922 17.9545 18.1073 18.2478 18.4232 18.5467 18.7846 18.9510 19.0591 19.2575 19.6240 19.7214 19.9660 19.9870 20.1959 20.3009 20.4413 20.6101 20.8297 21.0353 21.0787 21.3128 21.4061 21.5114 21.6226 21.8618 21.9809 22.0474 22.0771 22.4353 22.6188 22.7709 22.8611 22.9571 23.0968 23.3787 23.5815 23.7441 23.8968 24.0603 24.1489 24.3140 24.3201 24.4166 24.8429 25.0007 25.0787 25.2846 25.3395 25.5947 25.7814 25.8525 25.9210 26.0854 26.2943 26.3578 26.4765 26.6885 26.8457 26.8934 27.0601 27.3200 27.6701 27.6913 27.9516 28.0322 28.3012 28.4056 28.4777 28.6856 28.7980 28.9323 29.0253 29.1016 29.2093 29.3751 29.4284 29.5335 29.7700 29.9095 30.2443 30.4234 30.5648 30.6243 30.6399 30.9085 31.1119 31.1817 31.3682 31.7180 31.7805 31.9089 32.0501 32.3691 32.5438 32.6646 32.6998 33.0978 33.1816 33.3770 33.4028 33.7462 33.9473 33.9606 33.9754 34.2245 34.3769 34.4161 34.5864 34.8290 34.9982 35.1805 35.2968 35.4511 35.6454 35.9358 36.1209 36.2285 36.4721 36.5883 36.7143 37.0253 37.1688 37.2393 37.4214 37.4690 37.5842 37.8632 37.8940 38.2085 38.4599 38.6505 38.7570 38.8760 38.9624 39.2866 39.4474 39.5134 39.5913 39.8144 39.9741 40.0769 40.4458 40.6165 40.8171 40.9009 41.0498 41.0902 41.3363 41.4358 41.5950 41.7441 41.7702 42.0606 42.3103 42.3361 42.3814 42.6033 42.6860 42.9341 43.0411 43.2155 43.3399 43.5196 43.6015 43.8114 43.9435 44.2512 44.3873 44.4496 44.5586 44.6536 44.8361 44.9775 45.0458 45.2962 45.4603 45.6846 45.7761 45.8976 46.1431 46.1887 46.4174 46.7273 46.9189 47.1352 47.3244 47.5176 47.5905 47.9214 48.1098 48.4513 48.6501 48.7065 48.7940 49.0281 49.1211 49.4340 49.6558 49.7842 50.2790 50.4494 50.6638 50.8308 50.9713 51.1277 51.4116 51.7201 52.1198 52.2248 52.4362 52.9100 53.1187 53.1917 53.5248 53.7786 54.1027 54.3081 54.4545 54.8614 55.0981 55.1905 55.3971 55.5125 56.0512 56.1617 56.5309 56.6853 56.7835 57.1778 57.4342 57.7691 57.9710 58.1230 58.5660 58.7376 58.9479 59.1835 59.3401 59.5338 59.7692 60.0629 60.1496 60.3234 60.5359 60.8019 60.9181 61.1685 61.5704 61.9425 62.1594 62.2953 62.6676 63.0001 63.3730 63.7326 63.9925 64.2113 64.3661 64.7350 64.9575 65.1447 65.2996 65.5269 65.9977 66.2785 66.5689 66.6192 66.8912 67.2074 67.3038 67.5812 67.7606 67.9303 68.6504 68.9927 69.2633 69.5095 69.7211 70.2166 70.7148 70.7614 70.8869 71.0341 71.2998 71.3655 71.5204 71.8126 72.0391 72.3967 72.7471 72.9512 73.1580 73.4463 73.5058 73.8467 73.9739 74.4150 74.6286 74.7594 75.1826 75.2653 75.2825 75.7535 75.9017 76.0790 76.1432 76.8178 77.2957 77.3954 77.6674 77.6839 77.8029 78.0145 78.1692 78.2961 78.4850 78.6338 78.7708 79.0467 79.1131 79.3234 79.4334 79.6804 79.8000 79.9992 80.1147 80.2574 80.5111 80.5775 80.8337 80.9831 81.2293 81.3706 81.5934 81.7220 81.8913 81.9929 82.1236 82.3219 82.3521 82.6254 82.7200 82.8432 82.9666 83.1055 83.2408 83.4178 83.7040 83.8410 84.1253 84.1718 84.2523 84.6220 84.8223 84.9020 85.0095 85.0630 85.2596 85.4244 85.5831 85.6239 85.7909 85.9347 86.0827 86.1549 86.3164 86.4326 86.5708 86.6269 86.7452 86.9267 86.9577 87.1895 87.3486 87.4986 87.6144 87.8313 87.9994 88.1577 88.3172 88.4890 88.6309 88.7763 88.8075 88.9954 89.2127 89.2877 89.5199 89.5983 89.7527 89.8712 90.0573 90.2451 90.2807 90.4576 90.5491 90.7630 90.9679 91.1324 91.2679 91.5400 91.6375 91.9063 92.0764 92.2089 92.4704 92.5596 92.5795 92.6956 92.8658 93.0661 93.2508 93.6075 93.7528 93.9040 93.9910 94.1777 94.4053 94.4706 94.5444 94.8885 95.0463 95.1484 95.3816 95.4246 95.6371 95.7953 95.9208 96.0139 96.1072 96.2869 96.6349 96.9015 97.0040 97.0420 97.2199 97.4608 97.5489 97.7827 97.8826 97.9721 98.2199 98.5099 98.7312 98.8559 98.9199 99.0866 99.1921 99.3301 99.3957 99.5941 99.8393 99.9157 100.0029 100.2071 100.2846 100.4418 100.4668 100.9284 100.9941 101.1690 101.2669 101.4072 101.4749 101.7097 101.9027 102.2663 102.4434 102.5514 102.7060 102.8643 103.2315 103.5166 103.6967 103.8183 104.0047 104.3744 104.4449 104.6070 104.7714 104.8199 104.9916 105.1983 105.5760 105.7246 105.8818 106.0764 106.1853 106.2658 106.6794 106.9455 107.0767 107.1828 107.4579 107.5543 107.9247 108.1320 108.2838 108.4851 108.5293 108.6004 108.8581 108.9464 109.1500 109.4929 109.5464 109.7569 109.8831 109.9637 110.1552 110.3137 110.3700 110.4463 110.6313 110.6563 110.9684 111.1734 111.2985 111.3031 111.7749 111.8652 111.9561 112.0422 112.2173 112.3729 112.5871 112.7698 112.9078 112.9976 113.2468 113.4315 113.5319 113.7380 114.0583 114.2179 114.2794 114.3207 114.5870 114.9479 114.9682 115.2513 115.3033 115.4673 115.4978 115.8363 115.9973 116.1418 116.4178 116.7450 116.9867 117.1010 117.3379 117.5496 117.5795 117.6519 117.8934 118.1258 118.2523 118.5057 118.7662 118.8589 119.0401 119.2391 119.3819 119.5737 119.6473 119.7442 119.9639 120.2802 120.4498 120.6475 120.7671 121.2107 121.3126 121.4809 121.8168 122.0660 122.1316 122.2417 122.4016 122.8310 123.1551 123.5282 123.8269 124.0599 124.1083 124.3810 124.6712 125.0682 125.2230 125.4751 125.7291 126.2880 126.4057 126.7852 126.9601 127.2441 127.5104 127.8477 128.1060 128.3150 128.8228 129.1580 129.2158 129.3531 129.5443 130.0230 130.2655 130.4179 130.7337 131.0029 131.1784 131.4822 131.6535 132.0102 132.1384 132.2324 132.4454 132.5065 132.9116 132.9198 133.0845 133.2792 133.6137 133.8271 133.8673 134.0799 134.2419 134.5734 134.8987 135.1086 135.4943 135.7065 136.0894 136.3338 136.6971 137.1561 137.5383 137.7343 138.0587 138.2809 138.4700 138.7834 138.8652 139.3201 139.5408 139.9584 140.0977 140.2364 140.7408 141.2271 141.3455 141.9939 142.3327 142.9154 143.2396 143.5441 143.5873 143.7868 143.9107 144.4074 144.7537 145.0276 145.3770 145.5121 145.8759 145.9995 146.3512 146.7139 146.8750 146.9296 147.2573 147.4832 147.7980 148.0675 148.3333 148.4057 148.7526 149.1569 149.1809 149.3364 149.4339 149.6431 149.7249 149.8545 150.0753 150.3604 150.4024 150.5957 150.8061 150.8437 151.1515 151.3622 151.7936 152.0007 152.2757 152.5851 152.9620 153.2433 153.5917 153.8253 154.4036 154.5467 154.6699 155.0456 155.0847 155.4509 155.7119 155.8552 156.3717 157.0656 157.1637 157.3003 157.7483 158.0484 158.3249 158.6208 158.7873 158.9008 159.5078 159.6934 159.8474 160.6214 160.7720 161.0561 161.5118 162.3704 163.1472 163.3740 164.0658 165.0195 165.4498 167.6173 168.5584 168.8669 169.3892 170.4935 172.7392 173.2057 173.7413 174.2571 176.8688 177.2004 177.4394 177.9938 178.7414 180.3425 181.2809 182.7203 183.4832 185.2111 186.1661 186.6366 187.4288 188.5241 188.7200 188.8157 188.9638 188.9757 189.0552 189.1298 189.3529 189.4400 190.0969 192.0506 192.4340 192.5504 192.9919 193.3538 193.7972 194.7495 195.0951 196.1090 196.1847 196.6139 198.9817 200.6153 202.6811 203.3903 203.4609 205.8556 206.7722 207.1294 210.2403 210.5502 227.9437 228.3429 228.5715 232.8535 232.9087 234.8340 238.8819 241.2592 241.6115 244.4273 245.7958 247.0924 249.2717 250.3085 251.1142 619.7371 622.5404 631.9712 634.8186 634.9515 636.0445 636.4306 637.6530 640.0140 642.4294 644.5153 645.9520 646.5553 647.1613 648.8370 659.3316 901.6065 904.3754 1199.9934 1201.5606 1211.2987 1558.0987 1559.9441 1561.0829 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 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 H H H H H H -0.172192 -0.179755 -0.182604 -0.308909 -0.506829 -0.527564 -0.218636 -0.176997 0.116978 0.030366 -0.086666 -0.291437 -0.306926 0.482764 0.391278 0.014136 -0.170710 -0.212701 0.010522 -0.047453 -0.168939 -0.175729 -0.200121 0.490931 0.093329 0.047996 0.118040 0.107187 0.095303 0.084784 0.091102 0.093087 0.094111 0.090643 0.169714 0.177329 0.136835 0.131371 0.128686 0.157767 0.140658 0.141069 0.104778 0.096874 0.096529 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 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 H H H H H H 9.1722 9.1798 9.1826 8.3089 8.5068 8.5276 7.2186 7.1770 5.8830 5.9696 6.0867 6.2914 6.3069 5.5172 5.6087 5.9859 6.1707 6.2127 5.9895 6.0475 6.1689 6.1757 6.2001 5.5091 0.9067 0.9520 0.8820 0.8928 0.9047 0.9152 0.9089 0.9069 0.9059 0.9094 0.8303 0.8227 0.8632 0.8686 0.8713 0.8422 0.8593 0.8589 0.8952 0.9031 0.9035 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1722 -0.1798 -0.1826 -0.3089 -0.5068 -0.5276 -0.2186 -0.1770 0.1170 0.0304 -0.0867 -0.2914 -0.3069 0.4828 0.3913 0.0141 -0.1707 -0.2127 0.0105 -0.0475 -0.1689 -0.1757 -0.2001 0.4909 0.0933 0.0480 0.1180 0.1072 0.0953 0.0848 0.0911 0.0931 0.0941 0.0906 0.1697 0.1773 0.1368 0.1314 0.1287 0.1578 0.1407 0.1411 0.1048 0.0969 0.0965 1.1190 1.1233 1.1220 2.0709 2.0023 1.9769 3.1845 3.2056 3.7886 3.8835 3.8546 3.9242 3.9482 4.3459 4.1755 3.4512 4.0287 3.9532 3.7362 3.8756 3.9450 3.9395 3.8960 4.4412 1.0401 1.0196 1.0039 1.0286 1.0055 1.0026 1.0140 1.0051 1.0024 1.0007 1.0280 1.0058 1.0268 1.0336 1.0048 1.0071 1.0011 1.0019 0.9945 1.0019 1.0024 1.1190 1.1233 1.1220 2.0709 2.0023 1.9769 3.1845 3.2056 3.7886 3.8835 3.8546 3.9242 3.9482 4.3459 4.1755 3.4512 4.0287 3.9532 3.7362 3.8756 3.9450 3.9395 3.8960 4.4412 1.0401 1.0196 1.0039 1.0286 1.0055 1.0026 1.0140 1.0051 1.0024 1.0007 1.0280 1.0058 1.0268 1.0336 1.0048 1.0071 1.0011 1.0019 0.9945 1.0019 1.0024 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.1223 1.1292 1.1146 1.1283 0.8847 1.8318 1.8736 0.8774 1.2803 0.9600 0.8837 1.3026 0.9639 0.9777 0.9081 0.9905 0.9395 0.9410 0.9961 0.9923 1.0107 0.9989 0.9847 0.9958 0.9981 0.9921 0.9862 0.9180 1.3668 1.3100 1.4959 0.9751 1.4763 0.9967 1.3665 1.3723 0.9526 0.9975 0.9708 0.9652 0.9907 0.9944 0.9689 0.9954 0.9947 0 23 1 23 2 23 3 13 3 19 4 13 5 14 6 8 6 13 6 34 7 10 7 14 7 35 8 9 8 10 8 24 9 11 9 12 9 25 10 26 10 27 11 28 11 29 11 30 12 31 12 32 12 33 14 15 15 16 15 17 16 20 16 36 17 21 17 37 18 20 18 21 18 22 19 23 19 38 19 39 20 40 21 41 22 42 22 43 22 44 -0.024669609 -1257.343606125507 27.30426 -26.65821 0.64605 19.12657 -18.63192 0.49465 11.30020 -9.77108 1.52912 1.73213 4.40272