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:2.0011,.0562,-1.0926;-.3614,-.8154,.4499;2.3906,1.0723,-.1678;1.9475,-1.0441,-.188;.9521,-.5427,.8747;1.2873,.9628,.9018;3.6807,.4897,.4365;3.3495,-1.014,.4497;2.482,2.4294,-.8496;1.593,-2.3299,-.8891;2.8755,3.5076,.1555;3.4267,2.4381,-2.0462;-1.3481,-.4473,1.3886;-2.6982,-.7715,.8192;-3.2142,-.0495,-.2679;-3.4397,-1.811,1.3691;-4.4642,-.4046,-.7667;-2.4571,1.0894,-.887;-4.6876,-2.1511,.8646;-5.1987,-1.4447,-.2118;1.133,-1.0264,1.8441;.4192,1.5584,.6054;1.6067,1.3131,1.8829;3.8885,.8925,1.4278;4.5494,.6982,-.1896;4.0515,-1.5824,-.1629;3.3612,-1.4545,1.4474;1.4753,2.6653,-1.2163;.6416,-2.2687,-1.4165;2.3649,-2.5978,-1.6125;1.5241,-3.1447,-.1668;2.1785,3.5661,.9933;3.8732,3.3329,.5642;2.8888,4.4892,-.3209;4.4625,2.2585,-1.7513;3.3977,3.4116,-2.5392;3.1565,1.6903,-2.7921;-1.2863,.6227,1.6292;-1.1997,-.988,2.3332;-3.033,-2.3636,2.2082;-4.8725,.1463,-1.6061;-3.0372,1.5571,-1.6818;-2.2249,1.8641,-.1523;-1.5089,.7642,-1.316;-5.2514,-2.9616,1.3083;-6.1689,-1.6972,-.6207; 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 1645.8303606864 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 5.771e-06 Time for diagonalization 0.405 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.222 sec Total time needed 0.631 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:2.0011,.0562,-1.0926;-.3614,-.8154,.4499;2.3906,1.0723,-.1678;1.9475,-1.0441,-.188;.9521,-.5427,.8747;1.2873,.9628,.9018;3.6807,.4897,.4365;3.3495,-1.014,.4497;2.482,2.4294,-.8496;1.593,-2.3299,-.8891;2.8755,3.5076,.1555;3.4267,2.4381,-2.0462;-1.3481,-.4473,1.3886;-2.6982,-.7715,.8192;-3.2142,-.0495,-.2679;-3.4397,-1.811,1.3691;-4.4642,-.4046,-.7667;-2.4571,1.0894,-.887;-4.6876,-2.1511,.8646;-5.1987,-1.4447,-.2118;1.133,-1.0264,1.8441;.4192,1.5584,.6054;1.6067,1.3131,1.8829;3.8885,.8925,1.4278;4.5494,.6982,-.1896;4.0515,-1.5824,-.1629;3.3612,-1.4545,1.4474;1.4753,2.6653,-1.2163;.6416,-2.2687,-1.4165;2.3649,-2.5978,-1.6125;1.5241,-3.1447,-.1668;2.1785,3.5661,.9933;3.8732,3.3329,.5642;2.8888,4.4892,-.3209;4.4625,2.2585,-1.7513;3.3977,3.4116,-2.5392;3.1565,1.6903,-2.7921;-1.2863,.6227,1.6292;-1.1997,-.988,2.3332;-3.033,-2.3636,2.2082;-4.8725,.1463,-1.6061;-3.0372,1.5571,-1.6818;-2.2249,1.8641,-.1523;-1.5089,.7642,-1.316;-5.2514,-2.9616,1.3083;-6.1689,-1.6972,-.6207; 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:2.0011,.0562,-1.0926;-.3614,-.8154,.4499;2.3906,1.0723,-.1678;1.9475,-1.0441,-.188;.9521,-.5427,.8747;1.2873,.9628,.9018;3.6807,.4897,.4365;3.3495,-1.014,.4497;2.482,2.4294,-.8496;1.593,-2.3299,-.8891;2.8755,3.5076,.1555;3.4267,2.4381,-2.0462;-1.3481,-.4473,1.3886;-2.6982,-.7715,.8192;-3.2142,-.0495,-.2679;-3.4397,-1.811,1.3691;-4.4642,-.4046,-.7667;-2.4571,1.0894,-.887;-4.6876,-2.1511,.8646;-5.1987,-1.4447,-.2118;1.133,-1.0264,1.8441;.4192,1.5584,.6054;1.6067,1.3131,1.8829;3.8885,.8925,1.4278;4.5494,.6982,-.1896;4.0515,-1.5824,-.1629;3.3612,-1.4545,1.4474;1.4753,2.6653,-1.2163;.6416,-2.2687,-1.4165;2.3649,-2.5978,-1.6125;1.5241,-3.1447,-.1668;2.1785,3.5661,.9933;3.8732,3.3329,.5642;2.8888,4.4892,-.3209;4.4625,2.2585,-1.7513;3.3977,3.4116,-2.5392;3.1565,1.6903,-2.7921;-1.2863,.6227,1.6292;-1.1997,-.988,2.3332;-3.033,-2.3636,2.2082;-4.8725,.1463,-1.6061;-3.0372,1.5571,-1.6818;-2.2249,1.8641,-.1523;-1.5089,.7642,-1.316;-5.2514,-2.9616,1.3083;-6.1689,-1.6972,-.6207; 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 2665 GEPOL Volume 2025.2869 GEPOL Surface-area 1171.7332 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -852.12399693 1645.83036069 -2497.95435762 -4426.30811268 1928.35375506 -0.02083638 -1700.18564758 848.06165065 2.00479015 75.000033206682 75.000033206682 150.000066413365 -85.349299384138 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 -523.4482 -523.2662 -280.9609 -280.8782 -280.8012 -280.7723 -279.9309 -279.7725 -279.6090 -279.6026 -279.5505 -279.5453 -279.5209 -279.2769 -279.2292 -279.2241 -279.2021 -279.1016 -279.0544 -278.9635 -32.0823 -31.3901 -26.7068 -25.2843 -24.9278 -24.2556 -23.9462 -23.6069 -23.2007 -21.8907 -21.5410 -21.3683 -21.0526 -19.4616 -19.2513 -19.1805 -18.4239 -18.0875 -17.6696 -16.6404 -16.3508 -16.1894 -15.9484 -15.7413 -15.0519 -14.8908 -14.7718 -14.3753 -14.3170 -14.0606 -13.9364 -13.7345 -13.6406 -13.4457 -13.2908 -13.0371 -12.8667 -12.7836 -12.6119 -12.4529 -12.3128 -12.1630 -12.0521 -11.6330 -11.6046 -11.5437 -11.4152 -11.2611 -10.9867 -10.8275 -10.4418 -9.8532 -9.4760 -9.1998 -8.9134 1.6614 1.8530 3.1119 3.4616 3.7167 3.8833 4.0660 4.2398 4.3388 4.3751 4.7220 4.8521 4.9254 5.1493 5.1704 5.3118 5.3948 5.4903 5.6720 5.7028 5.8659 5.9895 6.0553 6.1798 6.2728 6.2940 6.4187 6.4425 6.6614 6.6774 6.7732 7.0210 7.0948 7.1705 7.2616 7.3438 7.5265 7.6407 7.7592 7.9520 8.0542 8.0981 8.2074 8.3237 8.4776 8.5490 8.6722 8.8760 9.0303 9.1855 9.3455 9.3999 9.7607 9.8560 10.0159 10.0851 10.1472 10.2872 10.3183 10.6508 10.7283 10.8591 10.9755 11.1240 11.2444 11.4809 11.6451 11.7004 11.8062 11.8507 12.0481 12.0666 12.2309 12.4928 12.5656 12.6583 12.7431 12.8536 12.9224 13.0201 13.1786 13.2677 13.3924 13.4441 13.5427 13.6812 13.8061 13.9260 14.0102 14.0381 14.2095 14.2333 14.3730 14.4417 14.4538 14.6549 14.7816 14.8594 14.9124 14.9681 15.1439 15.2544 15.3319 15.4418 15.4603 15.5390 15.5928 15.7630 15.9819 16.1215 16.1542 16.2035 16.3649 16.4504 16.5347 16.5580 16.7030 16.8944 17.0995 17.1768 17.3086 17.4755 17.6229 17.8152 18.0259 18.2367 18.2769 18.4800 18.5935 18.9318 19.1326 19.1639 19.4039 19.6635 19.9033 20.1456 20.3331 20.4377 20.6692 20.8349 20.9479 21.2016 21.3315 21.5827 21.7360 21.8654 21.9846 22.2990 22.3775 22.6487 22.9048 22.9378 23.0606 23.1580 23.3146 23.7258 23.7632 24.0227 24.0348 24.1581 24.3214 24.6986 24.9601 25.0778 25.1551 25.3783 25.5187 25.6507 25.8149 25.9440 26.1036 26.2239 26.6074 26.9197 26.9895 27.1066 27.2051 27.4435 27.5996 27.6825 27.9522 28.1659 28.2915 28.4464 28.5470 28.7995 28.9533 29.0262 29.1524 29.2251 29.3780 29.5173 29.6475 29.7802 29.9088 30.0595 30.1678 30.3416 30.4786 30.6431 30.7332 30.8654 31.0806 31.1600 31.3682 31.6368 31.7067 31.8055 32.0443 32.1271 32.2225 32.3804 32.4722 32.7194 32.8968 33.0714 33.2083 33.3461 33.4931 33.6940 33.8048 34.0852 34.1894 34.2606 34.4038 34.4717 34.8749 35.0468 35.1208 35.2597 35.5285 35.6528 35.7516 35.8805 36.0629 36.3234 36.4619 36.5927 36.6463 36.8189 36.8421 37.0973 37.1526 37.3896 37.4558 37.7266 37.9660 38.0212 38.2716 38.3278 38.4993 38.5907 38.7000 38.9125 39.0827 39.3309 39.5106 39.6650 39.7736 39.8397 39.9902 40.2535 40.4091 40.5456 40.6864 40.9075 41.0155 41.0635 41.1214 41.2996 41.5409 41.6967 41.7750 41.8612 41.9703 42.1101 42.1883 42.4623 42.5593 42.7249 43.0157 43.1419 43.3024 43.4486 43.5262 43.6095 43.7174 43.9595 43.9809 44.2776 44.4126 44.5159 44.5789 44.6233 44.7054 44.8610 45.0392 45.2233 45.4243 45.5311 45.7615 45.9035 45.9126 46.1530 46.2896 46.3575 46.4899 47.0486 47.1340 47.2361 47.4931 47.5506 47.7773 47.7990 48.1934 48.4649 48.5613 48.7732 48.8487 49.2995 49.3659 49.5531 49.6579 49.8599 50.0361 50.2069 50.5312 50.5485 51.1070 51.2714 51.6274 51.8727 52.1280 52.2028 52.3950 53.2279 53.5303 53.6670 54.1121 54.2997 54.8881 55.2575 55.7746 55.8401 56.1214 56.4694 56.6835 56.9150 57.2734 57.5627 57.8047 57.8981 58.0063 58.2439 58.6927 58.9799 59.0261 59.3284 59.4597 60.2056 60.4081 60.5807 60.6995 60.9528 61.5012 61.6627 62.3750 62.5917 62.9763 63.4430 63.9774 64.0367 64.5020 64.5525 64.8479 65.1209 65.3015 65.5802 65.6185 66.2611 66.5148 66.9630 67.0504 67.3727 67.7904 67.8155 68.0270 68.4445 68.7601 68.8670 69.2505 69.6558 69.8790 70.2471 70.6267 70.8839 71.1424 71.4053 71.5349 72.0212 72.2666 72.4507 72.5589 72.7636 73.0809 73.2711 73.5901 73.8051 74.0288 74.1164 74.6188 74.7263 74.9234 75.1390 75.3385 75.3818 75.7748 75.9019 75.9912 76.4778 76.7658 76.9080 77.1720 77.3112 77.6351 77.7039 77.8780 77.9865 78.1732 78.3844 78.5317 78.6376 78.7392 78.9290 79.0085 79.1724 79.2735 79.4511 79.7259 79.8071 79.9963 80.1667 80.2200 80.3014 80.6080 80.8374 81.0831 81.1341 81.1877 81.3722 81.5097 81.8231 81.9327 82.1671 82.3150 82.5052 82.6078 82.6586 82.8494 82.9903 83.5068 83.7902 83.8330 83.9598 84.1549 84.4052 84.4820 84.6930 84.8409 84.9999 85.1522 85.3101 85.4632 85.5429 85.6405 85.7758 85.8072 85.9785 86.0921 86.1848 86.4313 86.5391 86.6877 86.7477 86.9729 87.0424 87.1953 87.3825 87.6846 87.9033 87.9704 88.1868 88.5470 88.6576 88.6934 88.9589 89.1248 89.2475 89.4147 89.4435 89.5350 89.7231 89.7827 89.9626 90.0984 90.2190 90.4621 90.7279 91.0088 91.0773 91.1535 91.3369 91.5100 91.8862 91.9427 92.2014 92.3521 92.3966 92.6360 92.8976 93.0232 93.1833 93.2786 93.3983 93.5682 93.8230 94.0241 94.1539 94.3571 94.4841 94.5277 94.7893 94.8901 94.9469 95.2409 95.4785 95.5583 95.7850 95.7970 95.9023 96.1241 96.2380 96.3227 96.4527 96.6120 96.7665 96.9400 97.0848 97.2418 97.3473 97.4840 97.5761 97.7884 97.9370 98.1088 98.2330 98.3788 98.5762 98.7193 98.8140 98.8927 99.0750 99.2314 99.3239 99.3545 99.5135 99.7631 99.9666 100.1067 100.3403 100.5698 100.8115 101.0075 101.1015 101.2051 101.3210 101.5145 101.6870 101.7638 101.9419 102.1450 102.1785 102.6126 102.7623 102.9397 103.1610 103.2454 103.4807 103.6648 103.7200 104.0974 104.2773 104.3541 104.5304 104.8269 105.0130 105.2231 105.3460 105.4427 105.7470 105.7830 105.8297 105.9895 106.1809 106.3201 106.5975 106.6530 106.7993 107.0321 107.1309 107.3154 107.5296 107.7119 107.7916 107.9168 108.1822 108.4494 108.6149 108.7886 109.0704 109.1403 109.2313 109.3608 109.5810 109.6587 109.9246 110.0729 110.2788 110.3875 110.6258 110.7635 110.9057 111.1250 111.4115 111.6562 111.7526 112.0586 112.1730 112.2350 112.4500 112.4877 112.9058 113.1416 113.2437 113.4511 113.5327 113.5614 113.8854 113.9484 114.1321 114.2917 114.4137 114.6059 114.7194 114.7814 114.9449 115.0947 115.1379 115.2549 115.3500 115.6315 115.6737 115.9997 116.2200 116.2840 116.6037 116.8705 116.9502 117.0736 117.1079 117.2932 117.4601 117.6576 117.8455 117.9871 118.0449 118.2018 118.4350 118.5605 118.5963 118.7963 118.8415 119.0244 119.1948 119.3346 119.4044 119.4726 119.8970 119.9751 120.1944 120.2432 120.4556 120.7056 120.8336 120.9705 121.2150 121.2962 121.4603 121.7468 121.9414 122.1330 122.1925 122.3098 122.6315 122.9916 123.2252 123.3161 123.5680 123.7303 124.0179 124.0714 124.3525 124.5668 124.9636 125.1556 125.3461 125.5475 126.0642 126.2078 126.5102 126.6034 126.6711 126.9860 127.1598 127.6487 127.8940 128.1797 128.5588 128.8047 129.0747 129.1793 129.3546 129.3830 129.4246 129.7182 129.8012 130.0706 130.2336 130.3373 130.6772 130.7640 130.9500 131.1834 131.4377 132.0192 132.2037 132.3086 132.4977 132.8738 132.9164 133.1605 133.5126 133.5647 133.8710 134.0081 134.2113 134.5316 134.7840 134.9908 135.4243 135.5104 135.6847 135.9491 136.2328 136.3765 136.5842 136.7071 136.9410 137.2379 137.6013 137.9356 138.0811 138.3738 138.4815 138.8359 139.1852 139.4712 139.6555 140.0410 140.1298 140.2909 140.8904 141.0165 141.4752 141.7992 141.9707 142.3672 142.6339 142.8793 142.9552 143.1669 143.8476 144.1636 144.3143 144.6186 144.6971 144.9806 145.3976 145.6819 145.8017 145.9555 146.1687 146.5248 146.7008 146.8129 147.0798 147.2795 147.6418 147.6599 147.8265 147.9178 148.2238 148.5284 148.8875 149.1374 149.3723 149.5473 149.6877 149.8947 150.1093 150.1898 150.5408 150.6081 150.7911 151.0661 151.1378 151.6291 151.7752 152.2069 152.3763 152.6624 152.9063 153.0260 153.6372 154.2050 154.3686 154.4926 154.8246 155.1449 155.3618 155.8395 156.2224 156.6481 156.6958 157.1001 157.1632 157.4353 157.8092 157.8456 158.0846 158.3678 158.5543 158.8813 159.0244 159.4131 159.6378 159.9723 160.2222 161.1800 161.3737 161.7363 162.1939 162.4348 163.3792 163.7759 164.9680 165.3064 166.7753 167.3192 167.6183 168.1184 169.0098 170.0364 171.4970 175.4299 175.6581 176.2450 181.0676 183.2096 189.6766 190.8033 192.1212 194.1046 194.4857 196.2160 204.7555 206.3263 208.3638 210.3036 612.5921 619.7050 632.3343 633.8149 635.7302 636.3096 636.8217 637.2243 639.7098 641.2509 641.8032 645.1468 645.8560 647.6772 648.4148 648.9213 649.4233 659.4284 1215.4280 1218.9090 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 -0.421599 -0.360934 0.362762 0.320450 0.080765 -0.298774 -0.256022 -0.196804 0.018618 -0.300833 -0.318065 -0.294951 0.012469 -0.047154 -0.048374 -0.126789 -0.144394 -0.230371 -0.183549 -0.154950 0.081518 0.101728 0.100144 0.088065 0.100634 0.085570 0.085875 0.037905 0.090859 0.094493 0.096239 0.096945 0.087874 0.096877 0.078776 0.094992 0.092859 0.115075 0.089555 0.136928 0.137081 0.096526 0.098341 0.092986 0.154950 0.155702 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 8.4216 8.3609 5.6372 5.6796 5.9192 6.2988 6.2560 6.1968 5.9814 6.3008 6.3181 6.2950 5.9875 6.0472 6.0484 6.1268 6.1444 6.2304 6.1835 6.1549 0.9185 0.8983 0.8999 0.9119 0.8994 0.9144 0.9141 0.9621 0.9091 0.9055 0.9038 0.9031 0.9121 0.9031 0.9212 0.9050 0.9071 0.8849 0.9104 0.8631 0.8629 0.9035 0.9017 0.9070 0.8450 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 -0.4216 -0.3609 0.3628 0.3204 0.0808 -0.2988 -0.2560 -0.1968 0.0186 -0.3008 -0.3181 -0.2950 0.0125 -0.0472 -0.0484 -0.1268 -0.1444 -0.2304 -0.1835 -0.1549 0.0815 0.1017 0.1001 0.0881 0.1006 0.0856 0.0859 0.0379 0.0909 0.0945 0.0962 0.0969 0.0879 0.0969 0.0788 0.0950 0.0929 0.1151 0.0896 0.1369 0.1371 0.0965 0.0983 0.0930 0.1550 0.1557 2.0201 1.9452 3.6707 3.7430 3.9669 3.9608 4.0301 3.9609 3.7598 3.9175 3.9536 3.9346 3.8811 3.6621 3.7267 3.8932 3.8825 3.8745 3.9196 3.9042 1.0165 1.0109 1.0139 1.0117 1.0070 1.0154 1.0155 1.0195 1.0156 1.0073 1.0016 1.0007 0.9981 1.0042 1.0037 1.0034 1.0172 0.9800 1.0062 1.0039 1.0022 1.0105 0.9989 1.0223 0.9926 0.9907 2.0201 1.9452 3.6707 3.7430 3.9669 3.9608 4.0301 3.9609 3.7598 3.9175 3.9536 3.9346 3.8811 3.6621 3.7267 3.8932 3.8825 3.8745 3.9196 3.9042 1.0165 1.0109 1.0139 1.0117 1.0070 1.0154 1.0155 1.0195 1.0156 1.0073 1.0016 1.0007 0.9981 1.0042 1.0037 1.0034 1.0172 0.9800 1.0062 1.0039 1.0022 1.0105 0.9989 1.0223 0.9926 0.9907 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9229 0.9892 0.9795 0.9511 0.9003 0.9449 0.8922 0.9668 0.9472 0.8724 0.9579 1.0206 1.0570 1.0020 0.9495 1.0039 1.0224 1.0231 0.9924 0.9284 0.9471 1.0160 0.9993 1.0003 0.9933 0.9933 0.9863 0.9986 0.9845 0.9997 0.9978 0.9433 1.0096 0.9729 1.3184 1.3939 1.4193 0.9341 1.4273 0.9806 1.4152 0.9835 0.9957 0.9910 0.9933 1.4207 0.9834 0.9816 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 -0.023077155 -852.147074089185 15.36182 -14.86969 0.49213 10.20989 -9.72993 0.47996 -1.25199 2.56744 1.31546 1.48424 3.77265