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:-.4419,-.325,.4982;-1.5974,-.7348,2.3676;3.9151,-1.2607,-.6201;-2.8634,1.2219,-.4994;-3.0099,-.1725,-1.0016;-2.7658,.0701,.4894;-1.6645,2.0593,-.8729;-4.1254,2.044,-.3692;-2.019,-.8111,-1.9047;-1.5594,-.3619,1.2165;-1.7976,-2.1249,-1.9875;.7967,-.7667,1.0556;-.8157,-2.6914,-2.9668;-2.4699,-3.1284,-1.103;1.5891,-1.5461,.0148;1.6586,.4231,1.3934;2.8587,.3471,.7999;2.9382,-.8679,-.0198;1.1626,1.4928,2.292;3.9939,1.3207,.9126;3.6354,2.6446,.4191;3.314,3.7299,.0154;-4.0357,-.4843,-1.1837;-3.6435,-.0548,1.1131;-1.4556,2.799,-.0974;-.7547,1.4918,-1.0444;-1.8806,2.608,-1.7921;-4.9883,1.4289,-.1105;-4.0198,2.8093,.4025;-4.3515,2.5508,-1.3098;-1.4675,-.1528,-2.5703;.6142,-1.3612,1.9532;1.13,-1.4658,-.9739;1.6825,-2.6075,.2459;-.0416,-3.2717,-2.4573;-1.3055,-3.3795,-3.6612;-.3238,-1.916,-3.5541;-1.7363,-3.6212,-.458;-3.2345,-2.6939,-.4614;-2.9382,-3.9197,-1.6941;.4833,2.1596,1.7541;1.971,2.1032,2.691;.6012,1.0739,3.128;4.3205,1.4028,1.9533;4.8552,.947,.354;3.0329,4.6958,-.3391; 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 1853.6666212552 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 1.452e-05 Time for diagonalization 0.440 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.249 sec Total time needed 0.703 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:-.4419,-.325,.4982;-1.5974,-.7348,2.3676;3.9151,-1.2607,-.6201;-2.8634,1.2219,-.4994;-3.0099,-.1725,-1.0016;-2.7658,.0701,.4894;-1.6645,2.0593,-.8729;-4.1254,2.044,-.3692;-2.019,-.8111,-1.9047;-1.5594,-.3619,1.2165;-1.7976,-2.1249,-1.9875;.7967,-.7667,1.0556;-.8157,-2.6914,-2.9668;-2.4699,-3.1284,-1.103;1.5891,-1.5461,.0148;1.6586,.4231,1.3934;2.8587,.3471,.7999;2.9382,-.8679,-.0198;1.1626,1.4928,2.292;3.9939,1.3207,.9126;3.6354,2.6446,.4191;3.314,3.7299,.0154;-4.0357,-.4843,-1.1837;-3.6435,-.0548,1.1131;-1.4556,2.799,-.0974;-.7547,1.4918,-1.0444;-1.8806,2.608,-1.7921;-4.9883,1.4289,-.1105;-4.0198,2.8093,.4025;-4.3515,2.5508,-1.3098;-1.4675,-.1528,-2.5703;.6142,-1.3612,1.9532;1.13,-1.4658,-.974;1.6825,-2.6075,.2459;-.0416,-3.2717,-2.4573;-1.3055,-3.3795,-3.6612;-.3238,-1.916,-3.5541;-1.7363,-3.6212,-.458;-3.2345,-2.6939,-.4614;-2.9382,-3.9197,-1.6941;.4833,2.1596,1.7541;1.971,2.1032,2.691;.6012,1.0739,3.128;4.3205,1.4028,1.9533;4.8553,.947,.354;3.0329,4.6958,-.3391; 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:-.4419,-.325,.4982;-1.5974,-.7348,2.3676;3.9151,-1.2607,-.6201;-2.8634,1.2219,-.4994;-3.0099,-.1725,-1.0016;-2.7658,.0701,.4894;-1.6645,2.0593,-.8729;-4.1254,2.044,-.3692;-2.019,-.8111,-1.9047;-1.5594,-.3619,1.2165;-1.7976,-2.1249,-1.9875;.7967,-.7667,1.0556;-.8157,-2.6914,-2.9668;-2.4699,-3.1284,-1.103;1.5891,-1.5461,.0148;1.6586,.4231,1.3934;2.8587,.3471,.7999;2.9382,-.8679,-.0198;1.1626,1.4928,2.292;3.9939,1.3207,.9126;3.6354,2.6446,.4191;3.314,3.7299,.0154;-4.0357,-.4843,-1.1837;-3.6435,-.0548,1.1131;-1.4556,2.799,-.0974;-.7547,1.4918,-1.0444;-1.8806,2.608,-1.7921;-4.9883,1.4289,-.1105;-4.0198,2.8093,.4025;-4.3515,2.5508,-1.3098;-1.4675,-.1528,-2.5703;.6142,-1.3612,1.9532;1.13,-1.4658,-.9739;1.6825,-2.6075,.2459;-.0416,-3.2717,-2.4573;-1.3055,-3.3795,-3.6612;-.3238,-1.916,-3.5541;-1.7363,-3.6212,-.458;-3.2345,-2.6939,-.4614;-2.9382,-3.9197,-1.6941;.4833,2.1596,1.7541;1.971,2.1032,2.691;.6012,1.0739,3.128;4.3205,1.4028,1.9533;4.8552,.947,.354;3.0329,4.6958,-.3391; 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 2772 GEPOL Volume 2206.7103 GEPOL Surface-area 1309.3621 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -964.16657433 1853.66662126 -2817.83319558 -4991.81694627 2173.98375069 -0.03150078 -1923.93599251 959.76941819 2.00458147 81.000028696684 81.000028696684 162.000057393368 -94.697207877320 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 -524.7279 -523.1455 -522.9787 -283.3872 -282.2400 -281.6229 -280.6721 -280.4408 -280.2875 -280.1190 -279.9936 -279.9840 -279.9645 -279.7920 -279.7230 -279.5689 -279.5095 -279.2595 -279.1964 -279.1765 -279.1707 -279.1682 -33.6750 -31.7740 -31.0921 -27.3901 -27.0241 -25.1720 -25.1011 -23.8600 -23.4176 -23.0772 -22.3882 -22.0182 -21.8014 -21.6324 -21.3738 -20.2435 -18.9610 -18.3633 -18.0571 -17.6618 -17.0901 -16.9612 -16.3299 -16.1103 -15.8145 -15.7656 -15.5450 -15.3761 -15.2618 -15.0477 -14.5988 -14.5317 -14.3696 -14.3325 -14.0727 -13.8806 -13.7736 -13.7056 -13.4071 -13.2359 -13.0344 -12.9136 -12.8353 -12.7844 -12.7710 -12.4402 -12.3171 -12.2286 -11.8783 -11.4207 -11.0389 -10.9238 -10.4899 -10.3514 -10.1742 -9.8333 -9.6801 -9.4997 -8.6191 0.5905 1.9587 2.7004 2.8670 3.0112 3.2062 3.3751 3.5374 3.5866 3.9539 4.0762 4.3568 4.4266 4.6504 4.6993 4.9072 4.9484 5.0884 5.1932 5.2567 5.3789 5.4516 5.4620 5.7432 5.8860 5.9675 6.0664 6.1246 6.2644 6.3433 6.4780 6.5521 6.6006 6.6993 6.8713 6.9394 6.9831 7.0327 7.2221 7.4356 7.5199 7.6184 7.8093 7.9135 8.0767 8.1205 8.2259 8.2941 8.5336 8.5938 8.9612 9.1672 9.2665 9.3289 9.5578 9.7055 9.7691 9.9264 10.0979 10.2528 10.4565 10.5152 10.5639 10.5900 10.8204 10.9849 11.0747 11.2236 11.3114 11.4908 11.6418 11.9054 11.9389 12.1835 12.2375 12.4248 12.4903 12.5128 12.6073 12.6946 12.7197 12.9707 12.9938 13.2372 13.2951 13.3649 13.4351 13.5828 13.6154 13.6490 13.7644 13.8650 13.9646 14.0038 14.1205 14.3226 14.4011 14.5137 14.5282 14.6878 14.7649 14.8701 14.8944 15.0671 15.1723 15.2082 15.2741 15.4325 15.4777 15.5776 15.6112 15.6640 15.8057 15.9248 15.9913 16.0403 16.1844 16.2662 16.4027 16.5761 16.7144 16.8500 16.8868 16.9848 17.1478 17.2141 17.2490 17.4937 17.5754 17.7904 17.8344 17.8772 18.2318 18.3173 18.4217 18.6027 18.6953 18.9381 19.1065 19.4189 19.4989 19.6824 19.7500 19.8614 19.9420 19.9919 20.2263 20.5348 20.6983 20.8391 20.9147 21.1960 21.4872 21.6075 21.7154 22.1301 22.2774 22.4322 22.6918 22.9173 23.0111 23.2947 23.4798 23.6215 23.9386 24.1045 24.1938 24.3592 24.6000 24.7245 24.7936 25.0666 25.1520 25.3668 25.5114 25.7288 25.8668 25.9963 26.3941 26.4898 26.7161 26.7860 26.9304 27.0481 27.3257 27.5483 27.7170 27.8439 27.9335 28.0420 28.1785 28.3443 28.4559 28.6152 28.8023 28.8528 28.9692 29.0732 29.2789 29.3320 29.5367 29.6384 29.8251 29.8396 29.8827 30.0201 30.1651 30.3640 30.4193 30.5842 30.7640 30.8445 31.1861 31.3467 31.4232 31.5816 31.6165 31.8847 32.0731 32.2598 32.3160 32.4719 32.5803 32.7462 32.8355 32.8851 33.0792 33.1558 33.2214 33.3057 33.5298 33.8308 33.8435 33.9701 34.2284 34.3201 34.5226 34.6868 34.8751 35.1414 35.2661 35.3324 35.4381 35.6373 35.6641 35.9497 36.1669 36.2960 36.4243 36.6867 36.7542 36.9688 37.0362 37.1055 37.1428 37.4763 37.6340 37.9209 38.1102 38.1436 38.3525 38.5028 38.6344 38.7617 38.8762 39.0606 39.1678 39.3056 39.3597 39.4056 39.6597 39.8011 40.2073 40.2646 40.3186 40.6376 40.8155 41.0170 41.0653 41.2361 41.3199 41.4264 41.5392 41.7150 41.8845 42.0678 42.1447 42.3345 42.4358 42.6015 42.8029 42.8663 42.9347 43.0089 43.0822 43.3631 43.4039 43.5063 43.6765 43.7298 43.9766 44.0498 44.0853 44.3086 44.4685 44.5762 44.6303 44.7433 44.8361 44.9596 45.1046 45.3273 45.4056 45.6125 45.7069 45.9640 46.0698 46.1715 46.3607 46.4063 46.6155 46.9208 46.9804 47.1126 47.4542 47.5658 47.7550 47.8294 48.2108 48.3475 48.6766 48.8425 49.1067 49.4627 49.5074 49.7855 50.0784 50.2682 50.4666 50.6815 50.8095 51.0911 51.3213 51.5394 51.9428 52.1325 52.4242 52.6033 52.9413 53.2996 53.3471 53.6559 53.7558 54.0651 54.6552 54.8521 55.2423 55.6218 55.7832 56.0563 56.4158 56.7225 56.8789 56.9678 57.1379 57.5626 57.7650 58.1979 58.4046 58.7400 58.9899 59.4597 59.6529 59.8874 60.1809 60.3099 60.5773 61.1027 61.2966 61.3912 61.9818 62.1124 62.3187 62.8667 63.0180 63.2144 63.3584 63.5363 63.9890 64.1082 64.3034 64.6661 64.8993 65.4211 65.5036 65.8640 66.3080 66.6448 66.7664 67.2110 67.9906 68.1607 68.2971 68.4021 68.5312 68.9325 69.3411 70.2445 70.4566 70.5413 70.8011 70.9243 70.9836 71.0606 71.4218 71.6972 71.9558 72.0233 72.4209 72.4998 72.6596 73.0571 73.1209 73.1938 73.3407 73.5506 73.9007 74.0792 74.3277 74.4536 74.5735 74.6440 74.8864 75.0235 75.2081 75.4140 75.6878 75.8973 76.0772 76.2218 76.4562 76.7334 77.0269 77.1330 77.2724 77.7270 77.8515 77.9749 78.1712 78.3013 78.4698 78.5984 78.6817 78.9761 79.1271 79.3341 79.4105 79.5731 79.6542 79.7648 79.8400 79.9536 80.0618 80.2282 80.4066 80.5092 80.7715 80.7856 80.9974 81.1119 81.2213 81.4131 81.6226 81.6452 81.6951 81.8885 82.1228 82.3089 82.5093 82.6462 82.8227 82.8863 82.9373 83.0577 83.2284 83.2810 83.6647 83.6939 83.8237 83.8604 83.9649 84.1415 84.3994 84.5077 84.6166 84.7141 84.8184 84.9685 85.1304 85.2417 85.3020 85.3259 85.6475 85.7151 85.9384 86.0991 86.3093 86.3511 86.5253 86.5729 86.9763 87.0031 87.0824 87.2183 87.3439 87.5445 87.5928 87.7477 87.9082 88.0927 88.1248 88.2139 88.3724 88.4880 88.6199 88.9557 88.9911 89.1316 89.3567 89.6197 89.7150 89.9640 90.0359 90.1623 90.4162 90.6302 90.7511 90.9226 90.9980 91.0590 91.4403 91.6062 91.8098 91.9882 92.0603 92.1790 92.4944 92.5086 92.7110 92.8292 93.0208 93.1678 93.4449 93.5830 93.6710 93.7358 93.9686 94.0583 94.2301 94.3101 94.4227 94.6378 94.6959 94.7649 94.9762 95.1146 95.3184 95.3994 95.4524 95.5144 95.7549 95.8466 96.1237 96.2448 96.3369 96.5092 96.7858 96.9932 97.0410 97.1985 97.4665 97.5545 97.7043 97.8742 98.0324 98.2572 98.4227 98.6691 98.8486 99.0157 99.2143 99.3454 99.5010 99.6604 99.7749 99.9229 100.0785 100.1244 100.1829 100.4173 100.4956 100.6886 100.7813 101.0014 101.1100 101.2189 101.4700 101.7599 101.8420 102.1115 102.2402 102.6457 102.7195 102.7866 103.0500 103.2460 103.2870 103.4341 103.5989 103.8597 103.9777 104.0655 104.2131 104.5082 104.7598 104.9698 105.2066 105.3372 105.5648 105.7418 105.9193 106.3488 106.5172 106.8384 106.9463 107.1809 107.2548 107.5517 107.7711 107.8755 108.1371 108.2390 108.4622 108.8102 109.0311 109.0830 109.2292 109.3414 109.5194 109.6858 109.8066 110.0393 110.1294 110.2353 110.3451 110.5108 110.7241 110.7469 110.9018 111.1630 111.3854 111.4994 111.7012 111.7394 111.8720 112.0135 112.1609 112.3255 112.3756 112.5118 112.8431 112.8591 113.3249 113.3616 113.6171 113.8846 113.9656 114.2498 114.3406 114.4022 114.5145 114.6660 114.7581 114.9235 115.0760 115.2038 115.4100 115.5141 115.7591 115.8475 116.0361 116.2281 116.3961 116.5788 116.7148 116.7579 116.9377 117.0986 117.1751 117.2150 117.3661 117.5690 117.6432 117.8876 118.0351 118.1045 118.1608 118.3054 118.4908 118.6513 119.0347 119.1311 119.2045 119.6726 119.8270 119.8730 120.0329 120.3136 120.4819 120.5627 120.8411 120.9144 121.1537 121.5233 121.7419 122.1150 122.2796 122.3547 122.7346 122.9048 123.1046 123.5104 123.7260 123.8077 124.0486 124.1635 124.3181 124.6188 124.8206 124.9329 125.2912 125.7715 125.9055 126.1603 126.3716 126.8927 127.0203 127.4899 127.5490 127.9684 128.1574 128.3409 128.8210 129.2065 129.3338 129.5051 129.7011 129.9692 130.3604 130.5092 130.5902 130.6751 130.7906 131.1050 131.3806 131.4508 131.6080 131.6481 132.0136 132.3171 132.5726 133.0411 133.1670 133.4110 133.9260 133.9823 134.1138 134.5208 134.6743 134.9754 135.0633 135.2491 135.9466 136.1031 136.4944 136.9218 137.5767 137.7805 138.1702 138.2956 138.7033 138.7882 139.0308 139.4775 140.2611 140.6167 140.9723 141.1865 141.4074 141.4457 141.5607 141.7491 141.8177 142.0497 142.1511 142.2619 142.4376 143.2492 143.4159 143.5086 143.6463 143.7021 144.0332 144.1306 144.5425 144.8693 144.9525 145.0246 145.3906 145.4244 145.6987 145.7938 145.9792 146.1770 146.2744 146.5019 146.7894 146.8632 147.0131 147.3606 147.5640 147.7515 148.0615 148.2588 148.4587 148.5417 148.7278 149.2018 149.2979 149.4446 149.6204 149.8751 149.9420 150.1300 150.3552 150.5300 150.6444 150.7464 151.0303 151.3678 151.4878 151.9197 152.0384 152.2649 152.6195 152.7531 152.9953 153.4781 153.6347 153.7731 153.9764 154.5575 154.9251 155.3565 155.5926 155.7412 156.3565 156.8788 157.0748 157.2192 157.6421 157.9574 158.0983 158.3111 158.6473 159.0326 159.1729 159.3379 159.4918 159.7789 159.9376 160.1290 160.4873 160.9318 161.1741 161.3727 161.6799 162.1553 166.0172 166.1346 168.9360 169.1330 171.6470 172.8449 173.2935 176.0887 176.8317 177.0539 178.0499 180.4754 182.1859 182.3429 185.6088 186.4077 188.3070 188.4652 188.7084 194.5042 194.8397 195.2947 196.0990 196.7862 199.1256 206.2334 209.1846 614.0555 622.9428 625.4675 632.7894 634.0957 635.3904 638.4828 640.2053 640.6971 643.2909 643.7952 644.4916 645.3269 645.4070 647.9150 648.7141 650.8970 651.4696 651.5057 1198.7467 1199.8605 1215.0862 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 -0.261073 -0.473558 -0.444847 0.149667 -0.020409 -0.162951 -0.313085 -0.266189 -0.243984 0.423076 -0.045427 0.197281 -0.240965 -0.263963 -0.122895 -0.000720 -0.091372 0.286440 -0.267546 -0.101036 -0.454860 0.037282 0.112288 0.093862 0.101841 0.092061 0.104638 0.086947 0.095732 0.093330 0.122898 0.109731 0.094026 0.106492 0.089964 0.108941 0.094862 0.097923 0.093417 0.105475 0.119078 0.109092 0.117534 0.133636 0.110483 0.286882 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 8.2611 8.4736 8.4448 5.8503 6.0204 6.1630 6.3131 6.2662 6.2440 5.5769 6.0454 5.8027 6.2410 6.2640 6.1229 6.0007 6.0914 5.7136 6.2675 6.1010 6.4549 5.9627 0.8877 0.9061 0.8982 0.9079 0.8954 0.9131 0.9043 0.9067 0.8771 0.8903 0.9060 0.8935 0.9100 0.8911 0.9051 0.9021 0.9066 0.8945 0.8809 0.8909 0.8825 0.8664 0.8895 0.7131 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 -0.2611 -0.4736 -0.4448 0.1497 -0.0204 -0.1630 -0.3131 -0.2662 -0.2440 0.4231 -0.0454 0.1973 -0.2410 -0.2640 -0.1229 -0.0007 -0.0914 0.2864 -0.2675 -0.1010 -0.4549 0.0373 0.1123 0.0939 0.1018 0.0921 0.1046 0.0869 0.0957 0.0933 0.1229 0.1097 0.0940 0.1065 0.0900 0.1089 0.0949 0.0979 0.0934 0.1055 0.1191 0.1091 0.1175 0.1336 0.1105 0.2869 2.0935 2.0297 2.0657 3.7061 3.7994 3.8746 3.9024 3.9030 3.8273 4.1186 3.7081 3.7820 3.9158 3.9459 3.8907 3.6744 3.5097 4.0788 3.9384 3.8953 3.8237 3.5435 1.0052 1.0280 0.9996 1.0103 1.0011 1.0056 1.0021 1.0024 1.0003 1.0340 1.0349 1.0216 0.9952 0.9982 1.0050 0.9970 1.0053 0.9997 0.9930 0.9983 1.0133 0.9875 1.0218 0.9472 2.0935 2.0297 2.0657 3.7061 3.7994 3.8746 3.9024 3.9030 3.8273 4.1186 3.7081 3.7820 3.9158 3.9459 3.8907 3.6744 3.5097 4.0788 3.9384 3.8953 3.8237 3.5435 1.0052 1.0280 0.9996 1.0103 1.0011 1.0056 1.0021 1.0024 1.0003 1.0340 1.0349 1.0216 0.9952 0.9982 1.0050 0.9970 1.0053 0.9997 0.9930 0.9983 1.0133 0.9875 1.0218 0.9472 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1655 0.8211 1.8671 2.0197 0.9474 0.8970 0.9156 0.9362 0.8989 0.9390 1.0087 1.0249 1.0155 0.9949 1.0002 0.9919 0.9842 0.9941 0.9938 1.8435 1.0038 0.9573 0.9621 0.9292 0.9864 0.9683 0.9832 0.9815 1.0015 0.9786 1.0039 0.9860 1.0207 0.9755 0.9690 1.6553 0.9274 0.9908 0.9205 0.9691 1.0020 0.9814 1.1304 -0.1295 0.9861 0.9914 2.6698 0.9394 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 -0.025437244 -964.192011569988 -16.27640 14.90714 -1.36925 1.13834 -0.44162 0.69672 -7.75287 7.77525 0.02238 1.53648 3.90543