Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.062,.0481,-.8305;-.836,.8222,-.8099;2.4585,1.1458,-.0069;1.0585,-.5043,.0199;.1101,.696,.2322;1.1154,1.8651,.2185;2.8392,.4471,1.3124;1.8256,-.7113,1.3394;3.5302,1.9844,-.6892;.4595,-1.7566,-.5624;3.9293,3.1646,.1918;4.76,1.1763,-1.0904;-2.1791,.9812,-.3915;-2.7875,-.2948,.129;-3.1512,-1.3301,-.7451;-2.9462,-.47,1.4998;-3.6457,-2.5145,-.2069;-3.0415,-1.1758,-2.2342;-3.4428,-1.6556,2.0249;-3.7887,-2.6844,1.1643;-.3982,.6059,1.1966;.8946,2.5346,-.6167;1.0939,2.4566,1.1338;2.753,1.1137,2.1704;3.8645,.0754,1.2913;2.3273,-1.6806,1.3331;1.1661,-.6955,2.2082;3.0811,2.3884,-1.6046;1.2243,-2.5253,-.6869;-.2988,-2.1579,.1111;-.007,-1.5859,-1.532;4.6571,3.7962,-.3205;3.0771,3.7966,.4465;4.3896,2.8335,1.1254;5.2878,.7763,-.2227;5.4665,1.8105,-1.6287;4.5125,.3406,-1.745;-2.7268,1.342,-1.2651;-2.2571,1.7636,.3734;-2.6778,.339,2.17;-3.9273,-3.3209,-.8742;-3.7863,-.4731,-2.616;-2.0661,-.8021,-2.5442;-3.2069,-2.1271,-2.7389;-3.5558,-1.7717,3.0953;-4.1745,-3.6178,1.5545; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 984 ENuc 1668.9038270460 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.394e-06 Time for diagonalization 0.406 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.226 sec Total time needed 0.636 sec 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.062,.0481,-.8305;-.836,.8222,-.8099;2.4585,1.1458,-.0069;1.0585,-.5043,.0199;.1101,.696,.2322;1.1154,1.8651,.2185;2.8392,.4471,1.3124;1.8256,-.7113,1.3394;3.5302,1.9844,-.6892;.4595,-1.7566,-.5624;3.9293,3.1646,.1918;4.76,1.1763,-1.0904;-2.1791,.9812,-.3915;-2.7875,-.2948,.129;-3.1512,-1.3301,-.7451;-2.9462,-.47,1.4998;-3.6457,-2.5145,-.2069;-3.0415,-1.1758,-2.2342;-3.4428,-1.6556,2.0249;-3.7887,-2.6844,1.1643;-.3982,.6059,1.1966;.8946,2.5346,-.6167;1.0939,2.4566,1.1338;2.753,1.1137,2.1704;3.8645,.0754,1.2913;2.3273,-1.6806,1.3331;1.1661,-.6955,2.2082;3.0811,2.3884,-1.6046;1.2243,-2.5253,-.6869;-.2988,-2.1579,.1111;-.007,-1.5859,-1.532;4.6571,3.7962,-.3205;3.0771,3.7966,.4465;4.3896,2.8335,1.1254;5.2878,.7763,-.2227;5.4665,1.8105,-1.6287;4.5125,.3406,-1.745;-2.7268,1.342,-1.2651;-2.2571,1.7636,.3733;-2.6778,.339,2.17;-3.9273,-3.3209,-.8742;-3.7863,-.4731,-2.616;-2.0661,-.8021,-2.5442;-3.2069,-2.1271,-2.7389;-3.5558,-1.7717,3.0953;-4.1745,-3.6178,1.5545; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 248.19139999999987 AuxInfo=1/0/N:11,12,18,10,20,19,17,16,8,7,6,13,9,15,14,5,4,3,2,1/E:(1,2)/CRV:5.3,6.3,7.3,8.3,14.3,15.3/rA:46nOOCCCCCCCCCCCC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s1;s2s4;s3s5;s3;s4s7;s3;s4;s9;s9;s2;s13;s14;s14;s15;s15;s16;s17s19;s5;s6;s6;s7;s7;s8;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s16;s17;s18;s18;s18;s19;s20;/rC:2.062,.0481,-.8305;-.836,.8222,-.8099;2.4585,1.1458,-.0069;1.0585,-.5043,.0199;.1101,.696,.2322;1.1154,1.8651,.2185;2.8392,.4471,1.3124;1.8256,-.7113,1.3394;3.5302,1.9844,-.6892;.4595,-1.7566,-.5624;3.9293,3.1646,.1918;4.76,1.1763,-1.0904;-2.1791,.9812,-.3915;-2.7875,-.2948,.129;-3.1512,-1.3301,-.7451;-2.9462,-.47,1.4998;-3.6457,-2.5145,-.2069;-3.0415,-1.1758,-2.2342;-3.4428,-1.6556,2.0249;-3.7887,-2.6844,1.1643;-.3982,.6059,1.1966;.8946,2.5346,-.6167;1.0939,2.4566,1.1338;2.753,1.1137,2.1704;3.8645,.0754,1.2913;2.3273,-1.6806,1.3331;1.1661,-.6955,2.2082;3.0811,2.3884,-1.6046;1.2243,-2.5253,-.6869;-.2988,-2.1579,.1111;-.007,-1.5859,-1.532;4.6571,3.7962,-.3205;3.0771,3.7966,.4465;4.3896,2.8335,1.1254;5.2878,.7763,-.2227;5.4665,1.8105,-1.6287;4.5125,.3406,-1.745;-2.7268,1.342,-1.2651;-2.2571,1.7636,.3734;-2.6778,.339,2.17;-3.9273,-3.3209,-.8742;-3.7863,-.4731,-2.616;-2.0661,-.8021,-2.5442;-3.2069,-2.1271,-2.7389;-3.5558,-1.7717,3.0953;-4.1745,-3.6178,1.5545; 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 2670 GEPOL Volume 2028.6451 GEPOL Surface-area 1172.5857 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -852.12053986 1668.90382705 -2521.02436690 -4472.44345237 1951.41908547 -0.01972140 -1700.17316323 848.05262337 2.00479677 75.000108726085 75.000108726085 150.000217452170 -85.349308550601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.3743 -523.2234 -280.8908 -280.8510 -280.7811 -280.7586 -279.9383 -279.7228 -279.6302 -279.6283 -279.5681 -279.5356 -279.5342 -279.2480 -279.2225 -279.2039 -279.1839 -279.0672 -279.0395 -278.9510 -31.9922 -31.2710 -26.7007 -25.2512 -24.8738 -24.2684 -23.9186 -23.5715 -23.2607 -21.8538 -21.5542 -21.3637 -20.9943 -19.4672 -19.2896 -19.2001 -18.4912 -17.9431 -17.6178 -16.6137 -16.3811 -16.1846 -15.8768 -15.6308 -15.1071 -14.8416 -14.7588 -14.4692 -14.1710 -14.1022 -13.9238 -13.7244 -13.5670 -13.4731 -13.3895 -13.0023 -12.9289 -12.7683 -12.5305 -12.4113 -12.2510 -12.0500 -11.9236 -11.8486 -11.5904 -11.5251 -11.4022 -11.2658 -10.8947 -10.8164 -10.5070 -10.0026 -9.2689 -9.1587 -8.8881 1.5950 1.8092 3.1791 3.5064 3.6819 3.8536 4.1439 4.2021 4.2765 4.5263 4.6358 4.7225 4.9436 5.0749 5.1604 5.2784 5.3469 5.5114 5.5986 5.6128 5.7875 5.8602 5.9450 6.1127 6.2674 6.3218 6.3609 6.5307 6.6057 6.8401 6.9442 7.0315 7.1105 7.2269 7.3280 7.4192 7.5347 7.7542 7.7924 7.9461 8.1176 8.2621 8.2896 8.4558 8.5075 8.7505 8.8440 8.9421 9.0683 9.3055 9.4139 9.6574 9.8325 9.9091 9.9650 10.1193 10.2497 10.4241 10.5330 10.5567 10.6741 11.0278 11.0804 11.2613 11.3074 11.4283 11.6483 11.7870 11.8433 11.8984 12.0555 12.1579 12.3762 12.4284 12.5589 12.6388 12.8410 12.9196 13.0970 13.1358 13.2871 13.3672 13.4528 13.6873 13.7786 13.8605 13.8796 14.0017 14.0968 14.2349 14.2656 14.3621 14.4443 14.5484 14.5923 14.6733 14.8032 15.0050 15.0299 15.0991 15.2761 15.3382 15.4041 15.5004 15.5947 15.7581 15.7641 15.8482 15.8967 16.0809 16.1896 16.2460 16.2711 16.4042 16.5331 16.6020 16.8465 16.8842 16.9572 17.0409 17.2953 17.4186 17.5995 17.7315 17.9053 18.1256 18.3258 18.6001 18.6888 18.7653 19.0357 19.1304 19.5984 19.8557 20.2204 20.3253 20.4653 20.8046 20.8455 21.0279 21.1544 21.4403 21.5084 21.6966 21.8605 22.0399 22.2456 22.3010 22.4042 22.6222 22.9575 23.2261 23.3047 23.6004 23.6534 23.8567 23.9596 24.0936 24.1875 24.2698 24.5471 24.7500 24.9910 25.2249 25.4578 25.5295 25.6694 25.8147 26.0176 26.1780 26.2634 26.6805 26.7403 26.9515 27.1623 27.4116 27.4653 27.6411 27.7583 28.0258 28.2872 28.4281 28.5499 28.5969 28.7719 28.8824 29.0423 29.1086 29.1814 29.4356 29.6459 29.7929 29.9525 30.1877 30.2820 30.3410 30.5813 30.6253 30.8158 30.9088 31.1225 31.4009 31.5525 31.6179 31.7664 31.7988 31.9194 31.9329 32.1044 32.4239 32.5649 32.7508 32.9066 32.9309 32.9635 33.3204 33.4508 33.6335 33.7036 33.7980 33.9354 33.9422 34.0409 34.1577 34.4886 34.6342 34.8353 34.9889 35.0225 35.1786 35.2701 35.4096 35.7105 35.7972 35.9975 36.2182 36.4009 36.5061 36.8619 36.9569 37.0884 37.2220 37.3686 37.5132 37.6451 37.7153 37.8730 38.2141 38.4346 38.5191 38.5480 38.7977 39.0155 39.0879 39.2170 39.4774 39.6193 39.7451 39.9766 40.1200 40.1469 40.3722 40.5507 40.6904 40.7782 40.8403 41.0987 41.1738 41.2289 41.5567 41.6612 41.7103 42.0780 42.1723 42.3137 42.6353 42.7081 42.9201 42.9790 43.0707 43.1774 43.2542 43.5120 43.6118 43.6652 43.6798 43.8255 44.0616 44.1892 44.4115 44.5966 44.6773 44.7657 44.8325 45.1360 45.2892 45.3720 45.5175 45.5670 45.8567 45.8973 46.0768 46.2454 46.4051 46.5962 46.6486 46.7477 47.0832 47.2439 47.4645 47.5990 47.6686 48.0281 48.1597 48.3841 48.5297 48.8260 48.9390 49.1774 49.2941 49.4064 49.8447 50.0125 50.0943 50.4021 50.5206 50.6155 50.9412 51.1938 51.5472 51.7234 52.2200 52.4298 52.6179 52.7301 52.8628 53.4529 53.7081 53.8976 54.5165 54.6892 55.1469 55.8336 55.8780 56.0248 56.3922 56.8154 57.1485 57.3122 57.7168 57.9836 58.1063 58.3092 58.6013 58.8908 59.0217 59.3047 59.5300 59.7532 60.1435 60.3131 60.6321 60.8874 60.9713 61.5110 61.9754 62.2094 62.4922 63.1207 63.2557 63.6104 63.9357 64.1605 64.4576 64.8043 65.1337 65.3720 65.5314 65.7955 66.3631 66.6399 66.7321 66.9321 67.3497 67.8496 68.0276 68.1440 68.5682 68.9245 69.4736 69.5331 69.7912 70.2588 70.5384 70.8852 70.9273 71.0878 71.4338 71.6706 71.8513 72.1834 72.4749 72.8380 73.0445 73.1216 73.3664 73.5459 73.7796 74.0973 74.1992 74.5256 74.7647 75.0235 75.4085 75.5451 75.5533 75.9402 76.1313 76.3296 76.7963 76.9341 77.0771 77.1777 77.4303 77.5368 77.6554 77.7446 77.9300 78.2395 78.3207 78.5042 78.6343 78.8829 78.9574 79.0896 79.2543 79.5512 79.6160 79.8152 79.8855 80.0409 80.2056 80.3248 80.4876 80.7061 80.8741 80.9078 81.3481 81.4173 81.4865 81.6595 81.8394 82.0203 82.4146 82.5332 82.6965 82.8004 83.0975 83.2720 83.4485 83.5651 83.7630 83.8771 83.9497 84.4367 84.5219 84.5882 84.7433 85.0564 85.1793 85.2480 85.4769 85.4927 85.6824 85.6977 85.7840 85.9739 86.1076 86.3258 86.3981 86.4270 86.5134 86.7871 86.9495 87.1875 87.3666 87.5096 87.6647 87.9848 88.1411 88.2622 88.3480 88.6602 88.6916 88.8768 89.0630 89.1205 89.2322 89.4035 89.6162 89.7247 89.8272 90.0517 90.1710 90.3893 90.5608 90.7796 90.8952 91.0450 91.3919 91.5945 91.7412 91.8009 92.0042 92.2064 92.3803 92.4451 92.6355 92.6619 93.0226 93.1305 93.2757 93.3183 93.3971 93.4838 93.6911 94.1205 94.1694 94.3145 94.4786 94.6119 94.7135 94.9078 95.1138 95.2641 95.2900 95.3603 95.5755 95.5940 95.7507 96.0091 96.2223 96.5052 96.5371 96.7845 96.8431 97.0314 97.0883 97.4718 97.5986 97.7454 97.8471 97.8623 98.0111 98.2268 98.3196 98.4912 98.6038 98.6978 98.9102 99.0586 99.2324 99.3058 99.3775 99.3927 99.8242 99.9243 99.9823 100.2202 100.3174 100.5652 100.7242 100.9238 101.0788 101.2975 101.4058 101.6199 101.7036 101.9761 102.2030 102.2502 102.4155 102.5876 102.7566 102.8980 103.0933 103.2221 103.5171 103.6610 103.7604 103.9478 104.1457 104.2624 104.5398 104.6618 104.8117 105.0819 105.2852 105.5084 105.6119 105.9160 105.9983 106.1024 106.2955 106.5252 106.6372 106.6777 106.9601 107.0000 107.2237 107.4596 107.5748 107.7170 107.8500 107.9693 108.2024 108.3878 108.5126 108.6160 108.7642 109.0311 109.4046 109.4636 109.7816 109.9096 110.0220 110.0709 110.3344 110.5341 110.6415 110.8320 111.1711 111.4761 111.5961 111.6816 111.9054 112.1701 112.2241 112.3327 112.4501 112.5896 112.7400 112.9818 113.0207 113.2034 113.2942 113.5153 113.6488 113.8562 113.9650 114.1329 114.3482 114.6416 114.7436 114.9023 115.1211 115.3103 115.4267 115.4881 115.5831 115.7424 115.9478 116.0209 116.4184 116.4448 116.5946 116.8741 116.9482 117.2067 117.3129 117.4345 117.5769 117.6378 117.7550 117.8999 118.1384 118.2479 118.5191 118.6121 118.7228 118.9088 119.0218 119.1432 119.3130 119.3494 119.5748 119.6265 119.6881 119.9930 120.1162 120.4694 120.5862 120.6733 120.7650 120.8555 121.0852 121.2655 121.5414 121.6469 121.8391 122.0276 122.2195 122.3776 122.7065 122.7546 122.9651 123.1745 123.3414 123.4821 123.8523 124.0456 124.5588 124.7744 125.1347 125.3800 125.6160 125.8718 126.0057 126.4102 126.6887 126.9201 127.0304 127.3021 127.6365 127.8337 128.1342 128.2160 128.5339 128.8829 129.0309 129.2302 129.3427 129.4191 129.6225 129.8241 129.9394 130.0676 130.3110 130.3914 130.4932 130.8558 131.1252 131.3090 131.4851 131.8987 132.4943 132.6007 132.7404 132.9046 133.1447 133.3508 133.5916 133.6403 133.9106 134.2523 134.2616 134.5559 134.7133 135.0846 135.3964 135.4968 135.5692 135.8195 135.8868 136.3045 136.5525 136.8082 136.9549 137.2179 137.3387 137.7851 137.9001 138.3016 138.5807 138.7015 138.9932 139.5594 139.7914 139.9250 140.3372 140.4596 140.9111 141.1792 141.2953 141.6368 141.8397 142.1225 142.4947 142.6513 143.1888 143.3994 143.7194 144.0709 144.1478 144.5446 144.7614 145.1240 145.3568 145.5502 145.8402 146.0547 146.3693 146.4329 146.7275 146.9850 147.3139 147.4141 147.5295 147.6984 147.7161 147.8882 148.2290 148.3279 148.7430 148.9325 149.4758 149.5345 149.7210 149.7890 149.9932 150.2327 150.3845 150.6036 150.9500 151.1311 151.5288 151.6014 151.9524 152.1339 152.4701 152.6506 152.8588 153.0540 153.4075 153.6459 153.7946 154.2169 154.7615 155.0868 155.1598 155.6144 156.1565 156.2504 156.7432 156.7922 157.2379 157.5280 157.6477 157.8681 158.1243 158.4215 158.8032 158.9376 159.1283 159.3258 159.5579 160.0217 160.2372 160.9138 161.5367 161.8973 161.9784 162.3062 162.9116 163.4942 165.2510 165.5602 166.2732 166.7305 167.2080 167.7114 168.5483 169.0710 170.8328 175.4011 175.9922 179.4502 181.2203 183.0829 189.1935 190.6120 190.8146 193.9761 194.5317 197.2892 204.2471 204.6848 207.6233 210.4390 618.9556 619.9660 632.6459 634.9044 635.5609 636.1581 636.9335 637.0864 640.3636 641.0636 641.9908 644.5263 645.9435 647.6479 648.1317 649.3904 649.7450 659.2500 1215.2208 1218.2852 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.420398 -0.388371 0.328761 0.415447 0.058121 -0.251341 -0.247737 -0.223291 0.018810 -0.353694 -0.316855 -0.297837 0.047230 0.004589 -0.102564 -0.145483 -0.125323 -0.253880 -0.186819 -0.157837 0.079519 0.078098 0.093660 0.088051 0.100392 0.084008 0.085397 0.035959 0.103156 0.089981 0.102694 0.096657 0.096073 0.087326 0.078768 0.095017 0.093165 0.114332 0.102398 0.142550 0.136736 0.111441 0.098040 0.094132 0.155217 0.155706 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 8.4204 8.3884 5.6712 5.5846 5.9419 6.2513 6.2477 6.2233 5.9812 6.3537 6.3169 6.2978 5.9528 5.9954 6.1026 6.1455 6.1253 6.2539 6.1868 6.1578 0.9205 0.9219 0.9063 0.9119 0.8996 0.9160 0.9146 0.9640 0.8968 0.9100 0.8973 0.9033 0.9039 0.9127 0.9212 0.9050 0.9068 0.8857 0.8976 0.8574 0.8633 0.8886 0.9020 0.9059 0.8448 0.8443 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4204 -0.3884 0.3288 0.4154 0.0581 -0.2513 -0.2477 -0.2233 0.0188 -0.3537 -0.3169 -0.2978 0.0472 0.0046 -0.1026 -0.1455 -0.1253 -0.2539 -0.1868 -0.1578 0.0795 0.0781 0.0937 0.0881 0.1004 0.0840 0.0854 0.0360 0.1032 0.0900 0.1027 0.0967 0.0961 0.0873 0.0788 0.0950 0.0932 0.1143 0.1024 0.1426 0.1367 0.1114 0.0980 0.0941 0.1552 0.1557 2.0365 1.9212 3.7487 3.5762 4.0306 4.0728 4.0071 3.9718 3.7444 3.9399 3.9510 3.9357 3.8762 3.4485 3.7612 3.8593 3.8713 3.9118 3.9286 3.9114 1.0057 1.0425 1.0116 1.0132 1.0072 1.0146 1.0104 1.0234 1.0118 0.9970 1.0058 1.0042 1.0023 0.9980 1.0038 1.0032 1.0172 0.9896 0.9952 0.9996 1.0000 0.9934 1.0079 1.0049 0.9921 0.9901 2.0365 1.9212 3.7487 3.5762 4.0306 4.0728 4.0071 3.9718 3.7444 3.9399 3.9510 3.9357 3.8762 3.4485 3.7612 3.8593 3.8713 3.9118 3.9286 3.9114 1.0057 1.0425 1.0116 1.0132 1.0072 1.0146 1.0104 1.0234 1.0118 0.9970 1.0058 1.0042 1.0023 0.9980 1.0038 1.0032 1.0172 0.9896 0.9952 0.9996 1.0000 0.9934 1.0079 1.0049 0.9921 0.9901 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9534 0.9751 0.9098 0.9346 0.9428 0.9416 0.8925 0.9440 0.9164 0.8327 1.0111 0.9852 1.0454 1.0083 0.9496 1.0041 1.0220 1.0227 0.9957 0.9265 0.9485 1.0164 0.9983 0.9944 1.0166 0.9988 0.9944 0.9855 0.9844 0.9996 0.9980 0.8820 0.9991 1.0243 1.2832 1.3478 1.4250 0.9682 1.4237 0.9943 1.4150 0.9893 0.9880 0.9911 0.9908 1.4230 0.9846 0.9827 0 2 0 3 1 4 1 12 2 5 2 6 2 8 3 4 3 7 3 9 4 5 4 20 5 21 5 22 6 7 6 23 6 24 7 25 7 26 8 10 8 11 8 27 9 28 9 29 9 30 10 31 10 32 10 33 11 34 11 35 11 36 12 13 12 37 12 38 13 14 13 15 14 16 14 17 15 18 15 39 16 19 16 40 17 41 17 42 17 43 18 19 18 44 19 45 -0.024679660 -852.145219516122 13.85189 -14.27654 -0.42465 4.94825 -4.63975 0.30849 -0.20399 1.41076 1.20678 1.31598 3.34496