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 O C 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 1 1 1 2 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 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3716,-1.1294,-.1795;-.6217,-.7225,1.7873;4.915,-1.487,-1.0354;-3.1883,-1.7513,.3045;-3.1594,-.2583,.2913;-1.9383,-1.0414,-.1857;-3.2037,-2.4584,1.6379;-3.9568,-2.5003,-.7588;-3.9257,.5701,-.6592;-.6987,-.9501,.6031;-4.1534,1.8837,-.5479;1.6793,-.9644,.3702;-4.9824,2.6077,-1.566;-3.6342,2.75,.5601;2.6564,-1.9411,-.268;2.2235,.4041,.0382;3.4487,.3236,-.5014;3.8374,-1.0831,-.6554;1.4576,1.6308,.3609;4.3548,1.4548,-.8901;4.8294,2.2066,.2653;5.2064,2.819,1.2281;-3.019,.1785,1.2742;-1.7858,-1.08,-1.2583;-2.6821,-3.4162,1.5812;-4.2362,-2.6661,1.9262;-2.7547,-1.8766,2.4394;-3.6003,-3.5299,-.8265;-3.8583,-2.0602,-1.7506;-5.0202,-2.5352,-.5132;-4.3416,.0606,-1.5231;1.6492,-1.0917,1.4547;2.2347,-2.3888,-1.1717;2.9545,-2.7545,.3935;-4.4014,3.3898,-2.0623;-5.3724,1.9396,-2.3341;-5.8324,3.1091,-1.0949;-3.1527,3.6416,.1509;-4.4528,3.1073,1.1911;-2.909,2.256,1.2042;1.9757,2.5362,.0513;1.2738,1.6946,1.4358;.48,1.6235,-.1268;5.2129,1.064,-1.4418;3.8388,2.1347,-1.5734;5.5446,3.3618,2.0822; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1751.1630882135 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 1.463e-05 Time for diagonalization 0.344 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.239 sec Total time needed 0.591 sec 8 8 8 6 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 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3716,-1.1294,-.1795;-.6217,-.7225,1.7873;4.915,-1.487,-1.0354;-3.1883,-1.7513,.3045;-3.1594,-.2583,.2913;-1.9383,-1.0414,-.1857;-3.2037,-2.4584,1.6379;-3.9568,-2.5003,-.7588;-3.9257,.5701,-.6592;-.6987,-.9501,.6031;-4.1534,1.8837,-.5479;1.6793,-.9644,.3702;-4.9824,2.6077,-1.566;-3.6342,2.75,.5601;2.6564,-1.9411,-.268;2.2235,.4041,.0382;3.4487,.3236,-.5014;3.8374,-1.0831,-.6554;1.4576,1.6308,.3609;4.3548,1.4548,-.8901;4.8294,2.2066,.2653;5.2064,2.819,1.2281;-3.019,.1785,1.2742;-1.7858,-1.08,-1.2583;-2.6821,-3.4162,1.5812;-4.2362,-2.6661,1.9262;-2.7547,-1.8766,2.4394;-3.6003,-3.5299,-.8265;-3.8583,-2.0602,-1.7506;-5.0202,-2.5352,-.5132;-4.3416,.0606,-1.5231;1.6492,-1.0917,1.4547;2.2347,-2.3888,-1.1717;2.9545,-2.7545,.3935;-4.4014,3.3898,-2.0623;-5.3724,1.9396,-2.3341;-5.8324,3.1091,-1.0949;-3.1527,3.6416,.1509;-4.4528,3.1073,1.1911;-2.909,2.256,1.2042;1.9757,2.5362,.0513;1.2738,1.6946,1.4358;.48,1.6235,-.1268;5.2129,1.064,-1.4418;3.8388,2.1347,-1.5734;5.5446,3.3618,2.0822; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.3716,-1.1294,-.1795;-.6217,-.7225,1.7873;4.915,-1.487,-1.0354;-3.1883,-1.7513,.3045;-3.1594,-.2583,.2913;-1.9383,-1.0414,-.1857;-3.2037,-2.4584,1.6379;-3.9568,-2.5003,-.7588;-3.9257,.5701,-.6592;-.6987,-.9501,.6031;-4.1534,1.8837,-.5479;1.6793,-.9644,.3702;-4.9824,2.6077,-1.566;-3.6342,2.75,.5601;2.6564,-1.9411,-.268;2.2235,.4041,.0382;3.4487,.3236,-.5014;3.8374,-1.0831,-.6554;1.4576,1.6308,.3609;4.3548,1.4548,-.8901;4.8294,2.2066,.2653;5.2064,2.819,1.2281;-3.019,.1785,1.2742;-1.7858,-1.08,-1.2583;-2.6821,-3.4162,1.5812;-4.2362,-2.6661,1.9262;-2.7547,-1.8766,2.4394;-3.6003,-3.5299,-.8265;-3.8583,-2.0602,-1.7506;-5.0202,-2.5352,-.5132;-4.3416,.0606,-1.5231;1.6492,-1.0917,1.4547;2.2347,-2.3888,-1.1717;2.9545,-2.7545,.3935;-4.4014,3.3898,-2.0623;-5.3724,1.9396,-2.3341;-5.8324,3.1091,-1.0949;-3.1527,3.6416,.1509;-4.4528,3.1073,1.1911;-2.909,2.256,1.2042;1.9757,2.5362,.0513;1.2738,1.6946,1.4358;.48,1.6235,-.1268;5.2129,1.064,-1.4418;3.8388,2.1347,-1.5734;5.5446,3.3618,2.0822; 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 2775 GEPOL Volume 2212.1120 GEPOL Surface-area 1320.9701 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -964.17341922 1751.16308821 -2715.33650743 -4786.88583907 2071.54933163 -0.03100375 -1923.92835194 959.75493272 2.00460377 81.000001200279 81.000001200279 162.000002400558 -94.693680783769 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.7849 -523.1355 -523.0686 -283.4162 -282.2314 -281.6142 -280.6875 -280.4369 -280.3450 -280.1175 -280.0051 -279.9864 -279.9556 -279.8045 -279.7867 -279.5890 -279.5046 -279.3243 -279.2238 -279.1960 -279.1751 -279.1500 -33.6751 -31.7693 -31.1643 -27.3939 -27.0671 -25.1964 -25.1046 -23.8925 -23.4540 -23.1121 -22.5159 -21.9120 -21.7929 -21.6836 -21.4162 -20.1193 -18.7337 -18.3557 -18.0482 -17.5825 -17.3770 -17.0514 -16.4459 -16.2394 -15.8883 -15.7517 -15.4935 -15.4481 -15.2008 -15.1076 -14.6711 -14.4044 -14.3260 -14.1898 -14.0244 -14.0122 -13.6146 -13.5941 -13.4556 -13.2988 -13.1252 -12.9438 -12.9019 -12.8081 -12.7394 -12.4914 -12.3548 -12.2441 -12.0692 -11.3516 -11.2117 -11.0233 -10.5121 -10.3698 -10.1526 -10.0536 -9.6203 -9.5765 -8.4723 0.5875 1.8542 2.8513 2.9724 3.1032 3.2217 3.5066 3.6269 3.6905 3.9652 4.0490 4.2714 4.5054 4.6275 4.7205 4.7677 4.9404 5.1198 5.1728 5.1990 5.3544 5.4244 5.5336 5.6408 5.6928 5.8305 5.8937 6.1146 6.2468 6.3215 6.3755 6.4348 6.5277 6.5955 6.6890 6.9027 6.9671 6.9708 7.1185 7.2463 7.3326 7.5610 7.6902 7.7953 7.8813 7.9528 8.1514 8.2908 8.4088 8.4909 8.6906 8.7288 8.8324 8.9919 9.1796 9.3641 9.4744 9.7203 9.9874 10.1086 10.2312 10.3113 10.4164 10.6311 10.6542 10.7839 10.9158 10.9880 11.1622 11.2665 11.3917 11.5807 11.7793 11.9136 12.0197 12.1324 12.2819 12.4220 12.4496 12.5207 12.6951 12.7378 12.8489 12.9506 13.0416 13.1780 13.2997 13.3825 13.4960 13.5743 13.6257 13.7527 13.7932 13.9828 14.0301 14.1000 14.1760 14.1868 14.3299 14.4139 14.4884 14.6572 14.7499 14.8424 14.8615 14.9800 15.0198 15.1491 15.2869 15.3449 15.4433 15.4828 15.5772 15.6501 15.7046 15.7616 15.9309 16.0862 16.1648 16.2310 16.4106 16.5121 16.6502 16.7239 16.9217 16.9356 17.0136 17.2129 17.2494 17.4201 17.5930 17.8103 17.9723 18.0051 18.1269 18.2015 18.3508 18.6457 18.7834 19.0752 19.1637 19.4672 19.5405 19.6467 19.9819 20.1191 20.1346 20.3222 20.3887 20.5950 20.7572 20.9362 21.0516 21.1151 21.4571 21.5987 21.8532 22.0789 22.2506 22.4747 22.5244 22.7039 22.9733 23.1737 23.4716 23.6251 23.8196 24.2088 24.2825 24.4815 24.6825 24.8367 24.8495 25.1152 25.2797 25.3703 25.6465 25.7449 25.7916 26.0254 26.1661 26.2238 26.5278 26.7841 26.8626 26.9886 27.1282 27.4297 27.5902 27.7854 27.7965 27.9893 28.0534 28.3007 28.3527 28.4588 28.6185 28.7460 28.8710 29.1260 29.2435 29.3924 29.4831 29.6307 29.6898 29.7791 29.8994 29.9760 30.2140 30.2871 30.4033 30.5419 30.7825 30.9556 30.9681 31.1855 31.4789 31.6504 31.7361 31.8883 31.9629 31.9917 32.1363 32.2466 32.5237 32.6218 32.7026 32.8176 33.0463 33.0900 33.2555 33.3251 33.4816 33.6014 33.6640 33.9824 34.1163 34.2460 34.3064 34.4917 34.5489 34.6917 34.8816 35.2012 35.2767 35.3656 35.7657 36.0408 36.1100 36.4578 36.6223 36.6713 36.7371 36.8344 36.9054 37.1269 37.3423 37.4430 37.5092 37.7824 37.8389 38.1416 38.2698 38.4153 38.4484 38.7138 38.8251 38.9325 39.1467 39.2729 39.3898 39.5975 39.8309 40.0524 40.2038 40.2298 40.4908 40.6387 40.8126 41.0277 41.2022 41.3055 41.4318 41.6994 41.7846 41.8161 41.8976 42.0863 42.3211 42.3658 42.4196 42.5123 42.6764 42.7832 42.8867 43.0286 43.0697 43.1711 43.3274 43.3874 43.5990 43.8078 43.8973 43.9085 44.0972 44.2019 44.2640 44.3263 44.4485 44.5978 44.6558 45.0055 45.1402 45.2835 45.3704 45.7357 45.8087 46.0550 46.2433 46.2831 46.4433 46.6207 46.7791 47.0976 47.2660 47.4399 47.5303 47.6038 47.6755 47.9888 48.0865 48.2086 48.5865 48.7719 49.0198 49.1255 49.3697 49.5047 49.7785 49.8559 50.4248 50.6634 50.9227 51.1465 51.3815 51.6767 51.7180 52.1776 52.3488 52.6554 53.3068 53.3676 53.4063 53.7474 54.1666 54.5409 54.6075 55.2215 55.6113 55.8498 56.2176 56.3928 56.7022 56.7846 56.9479 57.4610 57.5639 57.8015 58.2279 58.3803 58.6894 58.8871 59.0860 59.3799 59.8565 60.0874 60.2666 60.4761 61.0115 61.2645 61.6847 61.7283 62.3046 62.3945 62.6714 62.8626 62.9825 63.0957 63.1750 63.5664 64.2248 64.5285 64.6692 65.0068 65.5230 65.6498 66.1739 66.5235 66.9373 67.0863 67.6074 67.8838 68.0694 68.6326 68.9858 69.2178 69.4908 69.5204 69.6018 70.3011 70.3732 70.6853 70.9159 71.0824 71.2661 71.4796 71.6720 71.9429 72.1297 72.2444 72.4073 72.5667 72.7800 72.9764 73.2429 73.2896 73.4425 73.5795 73.7309 74.0929 74.3003 74.5252 74.7084 74.7413 74.9997 75.3881 75.5768 75.7837 75.9716 76.1594 76.3144 76.5684 76.6779 76.7038 77.1257 77.2684 77.4076 77.7728 77.9368 77.9742 78.1773 78.2761 78.3255 78.4133 78.5100 78.9267 78.9636 79.1705 79.3124 79.5486 79.5751 79.7558 79.9200 80.0478 80.1283 80.2935 80.5002 80.6492 80.8137 80.9304 80.9871 81.2788 81.3500 81.5223 81.6647 81.8033 81.8637 82.0562 82.1680 82.2963 82.4768 82.5433 82.7010 82.8582 82.9840 83.0386 83.1297 83.1941 83.5034 83.7485 83.7831 83.8160 83.9895 84.2524 84.2744 84.5405 84.5934 84.6493 84.9206 84.9816 85.1189 85.3149 85.4115 85.6448 85.6830 85.8313 85.9753 86.0820 86.1629 86.1999 86.4018 86.4449 86.5938 86.9573 87.0154 87.1306 87.2361 87.4181 87.5322 87.6421 87.7138 87.9197 88.1160 88.3582 88.4460 88.5169 88.7667 88.9173 89.0961 89.2961 89.3961 89.5901 89.7801 89.8713 90.0432 90.0882 90.5050 90.5745 90.7443 90.8300 91.1082 91.2000 91.4377 91.6071 91.7591 91.8796 92.0214 92.1132 92.2909 92.4735 92.6414 92.7259 92.9005 92.9721 93.2117 93.3377 93.5371 93.6277 93.7687 93.8008 94.0514 94.1854 94.3486 94.5089 94.5284 94.6210 94.9303 95.0811 95.2030 95.4442 95.5869 95.7589 95.9747 96.2644 96.3061 96.4245 96.6068 96.7715 96.9402 97.0491 97.2665 97.4257 97.4811 97.6049 97.9025 97.9851 98.3089 98.4249 98.5737 98.7799 98.8290 98.9454 99.1441 99.2080 99.2683 99.2797 99.6458 99.7960 99.9173 100.1239 100.2890 100.5486 100.5845 100.7380 100.8171 100.9410 101.1492 101.2616 101.3830 101.7160 101.8409 102.1155 102.2633 102.5419 102.5825 102.8123 103.2247 103.5301 103.6119 103.7146 103.8747 103.9894 104.2136 104.5245 104.6592 104.7069 105.0931 105.5162 105.5673 105.8491 105.9494 106.0818 106.1487 106.3095 106.7821 106.8615 107.0068 107.3892 107.4911 107.5867 108.0988 108.2517 108.3073 108.4272 108.5492 108.8033 109.0148 109.0928 109.2926 109.3196 109.4002 109.6767 109.6973 109.8603 110.0473 110.3254 110.4064 110.5263 110.7083 110.9379 111.0107 111.1566 111.3762 111.5725 111.8314 111.8736 112.2077 112.2779 112.3476 112.5228 112.5391 112.6957 112.8676 112.9524 113.2247 113.3904 113.5304 113.7973 114.0266 114.1895 114.2091 114.4057 114.5679 114.6530 114.8721 114.9977 115.1802 115.4312 115.4754 115.6458 115.7035 115.9163 115.9284 116.0925 116.3057 116.6152 116.7414 116.8601 116.8712 116.9736 117.1397 117.2711 117.4562 117.5475 117.6476 117.7280 117.9999 118.0710 118.1718 118.4134 118.6282 118.7211 119.0098 119.2829 119.4967 119.6335 119.8840 120.2143 120.3528 120.5162 120.6165 120.8269 120.9379 121.1062 121.4616 122.0045 122.0433 122.3979 122.5183 122.7456 122.9977 123.0913 123.2913 123.5994 123.9306 124.1920 124.3118 124.4279 124.6490 125.0096 125.4896 125.6203 125.9249 126.1969 126.3909 126.4850 126.8579 127.1834 127.4558 127.7829 127.9751 128.1464 128.5808 128.8789 129.0685 129.3427 129.6043 129.8043 129.9761 130.1389 130.3283 130.5836 130.8083 130.9013 131.1162 131.1542 131.2440 131.5093 131.8449 132.1204 132.4320 132.8932 133.2699 133.4040 133.5339 133.7036 133.8873 134.2128 134.3688 134.5681 134.7235 135.2793 135.3548 135.7580 136.7151 137.0722 137.6679 137.8748 137.9771 138.4017 138.7625 139.0375 139.2518 139.5956 140.1555 140.4362 140.6353 140.7058 141.1117 141.1896 141.4441 141.7382 141.7831 141.8678 142.2382 142.5566 142.8269 143.0511 143.1322 143.2873 143.6215 143.7357 143.9344 144.2056 144.4382 144.6851 144.8645 145.0825 145.1890 145.2343 145.3179 145.6043 145.8476 146.0170 146.2339 146.4420 146.6656 146.7412 146.9818 147.0304 147.4178 147.7929 147.9951 148.0499 148.4185 148.5763 148.6538 148.8784 149.0768 149.3706 149.4459 149.5465 149.7629 149.8885 150.0534 150.2271 150.3729 150.8427 150.9759 151.1196 151.4044 151.5981 151.7210 152.0272 152.4348 152.5274 152.6992 152.9695 153.2856 153.4882 153.5770 154.2213 154.6150 155.0523 155.6990 155.8085 156.7766 157.0332 157.2683 157.3468 157.4943 157.6190 157.9628 158.1931 158.3004 158.8418 158.9379 159.0572 159.5328 159.6515 159.9975 160.0937 160.3297 160.8902 161.1714 161.3540 161.7858 163.8529 165.2083 167.9882 168.6856 168.9844 171.6489 172.3092 173.0222 175.8669 176.7327 177.9268 178.3744 179.5529 182.2124 182.7918 185.3386 185.7310 187.1246 188.5264 189.1376 193.0349 194.3383 194.9111 195.9572 196.5604 198.8913 205.1085 208.0863 614.4276 621.7630 626.5506 631.1227 633.6734 635.2984 639.1372 639.7094 640.0625 642.2495 642.8389 643.9473 644.7271 645.3117 647.4445 648.4335 650.0544 651.2902 651.3327 1198.6354 1200.9764 1213.4808 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 O C 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 -0.293764 -0.469897 -0.444964 0.117864 -0.014035 -0.062654 -0.273299 -0.291613 -0.260264 0.368767 -0.023400 0.253344 -0.225944 -0.264410 -0.136356 -0.033337 -0.086353 0.288076 -0.242220 -0.106189 -0.459626 0.048690 0.100987 0.090136 0.096958 0.095302 0.092715 0.097843 0.089622 0.102822 0.115214 0.105935 0.102574 0.097871 0.093927 0.087933 0.092515 0.093844 0.101842 0.088599 0.099376 0.119047 0.113562 0.111473 0.134077 0.287415 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 O C 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 8.2938 8.4699 8.4450 5.8821 6.0140 6.0627 6.2733 6.2916 6.2603 5.6312 6.0234 5.7467 6.2259 6.2644 6.1364 6.0333 6.0864 5.7119 6.2422 6.1062 6.4596 5.9513 0.8990 0.9099 0.9030 0.9047 0.9073 0.9022 0.9104 0.8972 0.8848 0.8941 0.8974 0.9021 0.9061 0.9121 0.9075 0.9062 0.8982 0.9114 0.9006 0.8810 0.8864 0.8885 0.8659 0.7126 8.0000 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 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 -0.2938 -0.4699 -0.4450 0.1179 -0.0140 -0.0627 -0.2733 -0.2916 -0.2603 0.3688 -0.0234 0.2533 -0.2259 -0.2644 -0.1364 -0.0333 -0.0864 0.2881 -0.2422 -0.1062 -0.4596 0.0487 0.1010 0.0901 0.0970 0.0953 0.0927 0.0978 0.0896 0.1028 0.1152 0.1059 0.1026 0.0979 0.0939 0.0879 0.0925 0.0938 0.1018 0.0886 0.0994 0.1190 0.1136 0.1115 0.1341 0.2874 2.1230 2.0341 2.0611 3.7447 3.8137 3.8003 3.8960 3.9172 3.9039 4.2010 3.7341 3.7533 3.9279 3.9427 3.9110 3.7487 3.5134 4.0596 3.9387 3.8777 3.8246 3.5306 1.0219 1.0350 0.9998 0.9999 1.0196 1.0017 1.0049 0.9992 1.0112 1.0319 1.0272 1.0252 0.9965 1.0085 0.9951 0.9974 0.9968 1.0112 1.0027 1.0022 1.0019 1.0200 0.9879 0.9467 2.1230 2.0341 2.0611 3.7447 3.8137 3.8003 3.8960 3.9172 3.9039 4.2010 3.7341 3.7533 3.9279 3.9427 3.9110 3.7487 3.5134 4.0596 3.9387 3.8777 3.8246 3.5306 1.0219 1.0350 0.9998 0.9999 1.0196 1.0017 1.0049 0.9992 1.0112 1.0319 1.0272 1.0252 0.9965 1.0085 0.9951 0.9974 0.9968 1.0112 1.0027 1.0022 1.0019 1.0200 0.9879 0.9467 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1611 0.8133 1.8632 2.0057 0.9459 0.8900 0.9375 0.9311 0.8350 1.0179 1.0084 1.0397 1.0155 0.9931 0.9890 0.9907 0.9893 0.9915 0.9960 1.8528 0.9681 0.9604 0.9562 0.9207 0.9839 0.9728 0.9840 1.0016 0.9786 0.9847 0.9826 1.0072 1.0155 0.9764 0.9786 1.6687 0.9499 0.9890 0.9039 1.0039 0.9775 0.9659 1.1332 -0.1391 0.9886 0.9935 2.6671 0.9368 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.021154558 -964.194573776561 -30.51592 28.30560 -2.21032 6.40021 -5.65328 0.74693 -0.76724 0.33699 -0.43025 2.37246 6.03030