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 46 47 N C C 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 H H 1 2 2 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 3 3 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.4524,-.6583,-1.1022;1.4399,-.1745,.3194;1.3441,1.3218,.3991;2.4671,2.1563,.6707;2.2656,3.5644,.7259;-5.0071,-3.2198,.0294;1.2006,-2.1396,-1.2002;.1063,1.886,.2064;3.7764,1.6628,.8936;2.6934,-.286,-1.8214;.9758,4.099,.5082;-.0849,3.2774,.252;3.3615,4.4157,.9997;-5.3789,-2.1358,1.0486;-5.0324,-4.5976,.7014;-5.9929,-3.1921,-1.143;-.1314,-2.5105,-.6374;4.8158,2.5123,1.1578;4.6107,3.9045,1.2121;-3.6563,-2.9578,-.4712;-1.2448,-2.4551,-1.376;-2.5395,-2.7411,-.8745;2.319,-.5949,.8031;.5636,-.6155,.7911;1.2668,-2.3871,-2.2589;2.018,-2.6334,-.6762;-.748,1.2441,.0194;3.9731,.5997,.8616;3.542,-.7601,-1.3348;2.811,.7935,-1.8123;2.6188,-.629,-2.8499;.8407,5.173,.5525;-1.0733,3.6871,.0923;3.1913,5.4849,1.0393;-6.3818,-2.3217,1.437;-5.3737,-1.1439,.595;-4.6876,-2.1268,1.8923;-4.3372,-4.6453,1.5404;-6.0341,-4.8049,1.0822;-4.7699,-5.3887,-.002;-5.749,-3.9523,-1.8862;-7.0049,-3.3857,-.7828;-5.993,-2.2209,-1.6395;-.1805,-2.8131,.4022;5.8062,2.1105,1.3286;5.4425,4.5635,1.4233;-1.1838,-2.1646,-2.4227;.6732,-.1991,-1.5842; 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 1364 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 158 Dim 1046 ENuc 1627.5288705822 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 4.225e-06 Time for diagonalization 0.394 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.374 sec Total time needed 0.777 sec 7 6 6 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 1 1 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.4524,-.6583,-1.1022;1.4399,-.1745,.3194;1.3441,1.3218,.3991;2.4671,2.1563,.6707;2.2656,3.5644,.7259;-5.0071,-3.2198,.0294;1.2006,-2.1396,-1.2002;.1063,1.886,.2064;3.7764,1.6628,.8936;2.6934,-.286,-1.8214;.9758,4.0989,.5082;-.0849,3.2774,.252;3.3615,4.4157,.9997;-5.3789,-2.1358,1.0486;-5.0324,-4.5976,.7014;-5.9929,-3.1921,-1.143;-.1314,-2.5105,-.6374;4.8158,2.5123,1.1578;4.6107,3.9045,1.2121;-3.6563,-2.9578,-.4712;-1.2448,-2.4551,-1.376;-2.5395,-2.7411,-.8745;2.319,-.5949,.8031;.5636,-.6155,.7911;1.2668,-2.3871,-2.2589;2.018,-2.6334,-.6762;-.748,1.2441,.0194;3.9731,.5997,.8616;3.542,-.7601,-1.3348;2.811,.7935,-1.8123;2.6188,-.629,-2.8499;.8407,5.173,.5525;-1.0733,3.6871,.0923;3.1913,5.4849,1.0393;-6.3818,-2.3217,1.437;-5.3737,-1.1439,.595;-4.6876,-2.1268,1.8923;-4.3372,-4.6453,1.5404;-6.0341,-4.8049,1.0822;-4.7699,-5.3887,-.002;-5.749,-3.9523,-1.8862;-7.0049,-3.3857,-.7828;-5.993,-2.2209,-1.6395;-.1805,-2.8131,.4022;5.8062,2.1105,1.3286;5.4425,4.5635,1.4233;-1.1837,-2.1646,-2.4227;.6732,-.1991,-1.5842; 1 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" 266.23139999999984 AuxInfo=1/0/N:14,15,16,10,21,19,18,22,17,12,13,11,8,9,20,7,2,5,3,4,6,1/E:(1,2,3)/CRV:5.3,6.3,7.3,8.2,9.3,10.3,11.3,12.3,13.3,14.3,15.2,18.3,19.3,20.3,22.4/rA:48nN4CC3C3C3CCC3C3CC3C3C3CCCC3C3C3C2C3C2HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;;s1;s3;s4;s1;s5;s8s11;s5;s6;s6;s6;s7;s9;s13s18;s6;s17;s20s21;s2;s2;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s21;s1;/rC:1.4524,-.6583,-1.1022;1.4399,-.1745,.3194;1.3441,1.3218,.3991;2.4671,2.1563,.6707;2.2656,3.5644,.7259;-5.0071,-3.2198,.0294;1.2006,-2.1396,-1.2002;.1063,1.886,.2064;3.7764,1.6628,.8936;2.6934,-.286,-1.8214;.9758,4.099,.5082;-.0849,3.2774,.252;3.3615,4.4157,.9997;-5.3789,-2.1358,1.0486;-5.0324,-4.5976,.7014;-5.9929,-3.1921,-1.143;-.1314,-2.5105,-.6374;4.8158,2.5123,1.1578;4.6107,3.9045,1.2121;-3.6563,-2.9578,-.4712;-1.2448,-2.4551,-1.376;-2.5395,-2.7411,-.8745;2.319,-.5949,.8031;.5636,-.6155,.7911;1.2668,-2.3871,-2.2589;2.018,-2.6334,-.6762;-.748,1.2441,.0194;3.9731,.5997,.8616;3.542,-.7601,-1.3348;2.811,.7935,-1.8123;2.6188,-.629,-2.8499;.8407,5.173,.5525;-1.0733,3.6871,.0923;3.1913,5.4849,1.0393;-6.3818,-2.3217,1.437;-5.3737,-1.1439,.595;-4.6876,-2.1268,1.8923;-4.3372,-4.6453,1.5404;-6.0341,-4.8049,1.0822;-4.7699,-5.3887,-.002;-5.749,-3.9523,-1.8862;-7.0049,-3.3857,-.7828;-5.993,-2.2209,-1.6395;-.1805,-2.8131,.4022;5.8062,2.1105,1.3286;5.4425,4.5635,1.4233;-1.1838,-2.1646,-2.4227;.6732,-.1991,-1.5842; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2814 GEPOL Volume 2264.0050 GEPOL Surface-area 1317.8059 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -870.50544022 1627.52887058 -2498.03431080 -4386.42498710 1888.39067630 -0.09745801 -1736.70846262 866.20302240 2.00496699 79.000135514792 79.000135514792 158.000271029585 -89.064234406443 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -396.2450 -281.6091 -281.5691 -281.1758 -280.9018 -280.7719 -280.6375 -280.5735 -280.5321 -280.4148 -280.2500 -280.1477 -280.1041 -280.0879 -280.0810 -280.0663 -280.0544 -280.0069 -279.9245 -279.4324 -279.4200 -279.4068 -31.2957 -27.6951 -26.3091 -26.2129 -25.9325 -25.2303 -24.1716 -23.9358 -23.7948 -23.0120 -22.6484 -21.9692 -21.9622 -21.8221 -20.4013 -20.1993 -19.9936 -19.4949 -19.0563 -18.2392 -17.3802 -17.2301 -17.1025 -16.9290 -16.7662 -16.4313 -15.9510 -15.4043 -15.2479 -14.9573 -14.9464 -14.8880 -14.6033 -14.3684 -14.2048 -14.1710 -14.0372 -13.8362 -13.8131 -13.5210 -13.4830 -13.4294 -13.0465 -12.9685 -12.6270 -12.4694 -12.3472 -12.1770 -12.0287 -11.9839 -11.8156 -11.7562 -10.8020 -10.0730 -9.4263 -9.2802 -8.5878 0.0673 0.5319 0.9939 2.0302 2.5596 2.9009 3.0849 3.2937 3.5327 3.8093 3.8369 4.0844 4.1829 4.2764 4.3133 4.4679 4.4833 4.5451 4.7076 4.8171 4.8487 4.8842 4.9864 5.0146 5.1048 5.2347 5.2849 5.4994 5.7531 5.7856 5.8227 5.9311 6.2156 6.3397 6.4707 6.5319 6.5882 6.6108 6.7322 6.9312 6.9902 7.0428 7.0886 7.1967 7.2923 7.4444 7.5482 7.6492 7.7789 7.9552 7.9954 8.0728 8.1358 8.2991 8.3903 8.5674 8.6879 8.8502 8.9867 9.1111 9.3442 9.4107 9.5715 9.6479 9.6921 9.7639 9.8095 9.9426 10.0576 10.1029 10.1309 10.3386 10.4320 10.5543 10.7355 10.8128 10.9929 11.1025 11.1523 11.3176 11.4038 11.6322 11.7951 11.8395 12.0037 12.1424 12.2813 12.2920 12.3826 12.5016 12.5978 12.7921 12.8506 12.9937 13.0458 13.2113 13.2852 13.4174 13.4633 13.4900 13.6100 13.7067 13.7373 13.8774 13.9710 14.0152 14.0824 14.1281 14.2887 14.4850 14.5161 14.5987 14.6386 14.6988 14.7830 14.7969 14.9409 15.0272 15.1479 15.2607 15.2774 15.4023 15.5713 15.6705 15.7427 15.8466 15.9724 16.0218 16.2119 16.3360 16.4066 16.5579 16.7118 16.9025 17.0958 17.2404 17.2548 17.5295 17.6059 17.8607 17.9660 18.2760 18.4032 18.5435 18.7884 18.8462 19.1140 19.1535 19.1919 19.5608 19.6416 19.8666 19.9478 20.1580 20.4961 20.5552 20.5974 20.6906 20.8056 21.1464 21.1778 21.2669 21.4125 21.4837 21.6291 21.7778 21.9539 22.0167 22.2078 22.3496 22.4739 22.5136 22.6717 22.8983 22.9501 23.1073 23.3203 23.4429 23.4678 23.6561 23.7258 23.9414 24.0815 24.2441 24.6546 24.8027 24.8665 25.0805 25.1428 25.3395 25.5000 25.7172 26.0295 26.0513 26.1445 26.2992 26.4409 26.6059 26.6965 26.9424 27.2109 27.2541 27.4165 27.4495 27.6726 27.7538 27.8994 27.9431 28.1980 28.2533 28.4341 28.4947 28.6694 28.7498 28.8561 28.9201 29.0104 29.1839 29.4424 29.4635 29.5375 29.7186 29.8711 29.9624 30.2215 30.5389 30.5992 30.9044 31.0140 31.0382 31.2057 31.2719 31.6583 31.7041 31.9477 32.0491 32.1815 32.3339 32.5357 32.6239 32.7867 32.8210 33.1182 33.1855 33.4708 33.5818 33.7478 33.8230 33.9455 34.0152 34.2262 34.3317 34.4642 34.5701 34.6339 34.7695 35.0134 35.1657 35.2505 35.4664 35.6277 35.8089 35.8353 35.9103 36.0920 36.1663 36.3286 36.5358 36.6149 36.7234 36.9667 37.0807 37.1926 37.6029 37.6626 37.8444 37.9066 37.9493 38.0039 38.1185 38.3740 38.5919 38.6281 38.7590 38.8527 39.0410 39.1400 39.2399 39.4141 39.6385 39.6521 39.8622 40.0671 40.2541 40.3340 40.5394 40.6679 41.0388 41.1477 41.2397 41.3490 41.4637 41.6389 41.7538 41.8509 41.9321 41.9796 42.2182 42.2675 42.3784 42.4019 42.5873 42.6560 42.6923 42.8802 43.0090 43.2132 43.2562 43.4145 43.5095 43.8178 43.9584 44.0595 44.3932 44.4289 44.6076 44.7200 44.8589 45.0773 45.1354 45.2084 45.6609 45.7654 45.9253 45.9641 46.1141 46.2199 46.3672 46.3791 46.6385 46.8228 46.9455 47.2842 47.3228 47.4053 47.6113 47.6845 48.1114 48.1939 48.3162 48.5337 48.5699 48.6109 48.9128 48.9542 49.1791 49.2817 49.6774 49.7915 50.0110 50.3414 50.3502 50.4867 50.7163 50.9451 51.1802 51.3809 51.6056 51.6861 51.9356 52.3063 52.6055 53.1707 53.4829 53.8210 53.9773 54.2378 54.5196 54.6966 54.8711 55.4095 55.5437 55.6560 56.0666 56.7403 56.8365 57.1998 57.4917 57.7700 57.9711 58.1557 58.4631 58.5427 58.7223 58.8414 58.9959 59.1725 59.2830 59.4359 59.6271 59.9523 60.3220 60.9051 61.1650 61.6226 61.9667 62.0897 62.2768 62.3364 62.4213 62.6940 63.3703 63.7208 64.0373 64.1398 64.4458 64.7318 64.8978 65.3644 65.9844 66.0846 66.4803 66.6551 67.0096 67.3276 67.7762 68.5252 68.6628 68.7435 69.1351 69.4246 69.9234 70.2347 70.4637 70.4794 70.7532 70.9558 71.1741 71.4739 71.7268 71.7978 72.1339 72.1754 72.4670 72.5645 72.8789 73.0806 73.2108 73.2480 73.5988 73.9469 74.1063 74.3704 74.5313 74.7362 75.0130 75.2930 75.3834 75.5820 75.7112 75.8112 75.8904 76.2608 76.4161 76.5411 76.6598 76.8449 76.9303 77.0984 77.1950 77.3892 77.4949 77.6503 78.0786 78.4560 78.5321 78.5884 78.8430 78.9112 78.9934 79.0706 79.1090 79.2290 79.3803 79.4634 79.5242 79.7189 79.8280 79.9841 80.1170 80.1959 80.3216 80.5731 80.6352 80.8414 81.0128 81.2044 81.3025 81.4031 81.5480 81.7920 81.9441 82.0087 82.2017 82.3723 82.5275 82.5761 82.6418 82.8876 83.0528 83.1921 83.2946 83.3454 83.5940 83.7608 83.9274 84.0213 84.1483 84.2361 84.2610 84.3919 84.5596 84.7161 84.7328 84.8928 85.0228 85.2226 85.3872 85.4308 85.5361 85.6740 85.6940 85.9161 86.0629 86.1301 86.3225 86.4006 86.4322 86.5353 86.5972 86.7046 86.8221 86.9196 87.1096 87.1787 87.3393 87.5188 87.6958 87.9693 88.2482 88.3973 88.6072 88.6963 88.7726 88.8545 88.9409 89.0515 89.0984 89.3058 89.3625 89.5989 89.7706 89.9843 90.1385 90.3995 90.6150 90.6749 90.9185 91.0256 91.2273 91.4390 91.5771 91.7531 91.7674 91.9052 91.9306 92.1054 92.2951 92.3707 92.5527 92.7663 92.8235 93.0036 93.2344 93.2913 93.5455 93.5979 93.7068 93.8595 93.9591 94.0387 94.0950 94.2262 94.4101 94.5672 94.5977 94.7418 94.8326 94.8724 94.9663 95.0272 95.2109 95.5203 95.6939 95.7882 95.9114 96.1310 96.3240 96.4753 96.6653 96.7487 97.0043 97.1312 97.2865 97.4460 97.7543 97.8038 97.9141 98.0181 98.1427 98.3109 98.4717 98.5442 98.6290 98.7914 98.9866 99.3955 99.4472 99.6433 99.7716 100.0140 100.0718 100.1217 100.3203 100.4339 100.4454 100.7414 100.8890 101.0929 101.2287 101.4791 101.7716 101.8652 102.0623 102.3944 102.5774 102.8115 102.8971 103.0905 103.2855 103.4004 103.4212 103.5102 103.7062 103.9356 103.9717 104.0005 104.2026 104.2675 104.5368 104.5871 104.6350 104.8537 104.9921 105.1824 105.4098 105.5202 105.6208 105.8304 106.2467 106.4458 106.4825 106.5634 106.5648 107.0113 107.0632 107.3726 107.4562 107.6354 107.9427 108.1282 108.2802 108.3685 108.6144 108.7595 109.1942 109.2843 109.5947 109.6826 109.7715 109.9092 110.0392 110.2863 110.3385 110.4416 110.5138 110.5647 110.7910 111.0233 111.1525 111.4394 111.4679 111.6541 111.8459 112.0154 112.0903 112.2799 112.3657 112.8194 112.9844 113.0866 113.2977 113.3736 113.6849 113.9990 114.2196 114.3106 114.3901 114.4231 114.4877 114.6128 114.8273 115.0639 115.1636 115.2191 115.2359 115.2779 115.4874 115.5729 115.6051 115.6456 115.7589 115.9402 116.1789 116.2908 116.4150 116.4995 116.7087 116.8685 116.9158 117.0745 117.2390 117.3181 117.5834 117.7325 117.7581 117.7599 118.0096 118.2198 118.3087 118.6009 118.6924 118.8619 119.0285 119.2364 119.2691 119.5681 119.7754 119.9074 120.2474 120.4210 120.4898 120.6396 120.7632 120.9077 121.0446 121.2518 121.2910 121.4691 121.7966 122.0097 122.5478 122.6351 123.2078 123.4248 123.4939 123.5957 123.6712 123.8471 124.0989 124.2741 124.4008 124.4978 124.6987 124.9155 125.1842 125.4831 125.9965 126.1258 126.3290 126.8162 127.2216 127.3525 127.4215 128.1379 128.2531 128.4078 128.4231 128.7190 128.7967 129.2358 129.3493 129.6029 129.8078 129.8560 130.0165 130.2603 130.3742 130.4535 130.5265 130.7547 130.9829 131.1989 131.6369 131.7162 131.9706 132.3749 132.6052 132.7426 132.7792 133.0028 133.1168 133.2269 133.3877 133.4862 133.9983 134.1767 134.2376 134.4587 134.7589 134.8902 135.0188 135.1494 135.2883 135.9808 136.5546 136.7157 137.1072 137.5118 137.5152 137.7951 137.8839 138.1302 138.2354 138.9137 139.1821 139.4051 139.7188 140.0560 140.4057 140.7522 141.5116 141.7333 142.0790 142.5016 142.5139 142.7069 143.2427 143.4732 143.5347 143.7652 144.2398 144.3733 144.5028 144.6036 144.8160 145.3074 145.4035 145.5587 145.7175 146.0605 146.3622 146.6881 146.8544 147.1409 147.2711 147.4561 147.6915 147.7901 147.9424 148.0431 148.1385 148.2452 148.5385 148.6080 148.7141 149.1462 149.6107 149.8015 149.8366 149.8940 150.0228 150.2129 150.2952 150.4942 150.7294 150.9857 151.9355 152.0171 152.1650 152.3490 152.6100 153.0730 153.6904 154.0985 154.3027 154.4979 154.7844 154.9755 155.7731 155.8793 156.3801 156.4799 156.6943 157.0322 157.3272 157.4696 157.8319 157.9624 157.9897 158.1047 158.2943 158.9307 159.5943 160.0672 160.1377 160.2035 160.4137 161.5828 162.4572 163.3854 163.8401 164.6186 165.3481 166.5563 166.9566 167.2008 168.6731 170.0371 170.1517 170.7736 173.1907 177.8016 184.3095 187.9909 616.9041 625.0967 627.1327 630.8579 632.2868 633.5825 635.0251 636.2006 636.8426 638.1387 639.2598 640.3759 642.9790 645.8364 645.9483 647.9602 649.5133 650.6807 651.0929 664.1370 665.7952 901.2013 1.0000000 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 46 47 N C C 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 H H 0.213329 -0.141187 0.110731 -0.108627 -0.030701 0.054920 -0.071281 -0.163822 -0.219729 -0.209419 -0.124776 -0.152274 -0.082835 -0.287223 -0.286114 -0.287653 -0.168500 -0.139559 -0.148368 -0.255206 -0.214892 0.240684 0.157039 0.165670 0.140903 0.145455 0.151789 0.141747 0.140641 0.143965 0.144642 0.145503 0.160066 0.143442 0.099329 0.101490 0.100913 0.100326 0.098800 0.102423 0.101075 0.098288 0.100311 0.151128 0.157844 0.159862 0.144992 0.174863 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 N C C 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 H H 6.7867 6.1412 5.8893 6.1086 6.0307 5.9451 6.0713 6.1638 6.2197 6.2094 6.1248 6.1523 6.0828 6.2872 6.2861 6.2877 6.1685 6.1396 6.1484 6.2552 6.2149 5.7593 0.8430 0.8343 0.8591 0.8545 0.8482 0.8583 0.8594 0.8560 0.8554 0.8545 0.8399 0.8566 0.9007 0.8985 0.8991 0.8997 0.9012 0.8976 0.8989 0.9017 0.8997 0.8489 0.8422 0.8401 0.8550 0.8251 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 0.2133 -0.1412 0.1107 -0.1086 -0.0307 0.0549 -0.0713 -0.1638 -0.2197 -0.2094 -0.1248 -0.1523 -0.0828 -0.2872 -0.2861 -0.2877 -0.1685 -0.1396 -0.1484 -0.2552 -0.2149 0.2407 0.1570 0.1657 0.1409 0.1455 0.1518 0.1417 0.1406 0.1440 0.1446 0.1455 0.1601 0.1434 0.0993 0.1015 0.1009 0.1003 0.0988 0.1024 0.1011 0.0983 0.1003 0.1511 0.1578 0.1599 0.1450 0.1749 3.6517 3.8277 3.4155 3.8282 3.8858 4.0389 3.8700 3.9438 3.9346 3.8656 3.9375 3.9223 3.8707 3.8930 3.8934 3.8950 3.8696 3.9325 3.9159 4.0726 3.9920 3.6623 1.0024 0.9898 0.9991 1.0002 0.9994 1.0088 0.9928 0.9889 0.9980 1.0037 0.9909 1.0052 1.0033 1.0055 1.0057 1.0061 1.0032 1.0054 1.0057 1.0035 1.0058 1.0007 0.9922 0.9897 0.9991 0.9969 3.6517 3.8277 3.4155 3.8282 3.8858 4.0389 3.8700 3.9438 3.9346 3.8656 3.9375 3.9223 3.8707 3.8930 3.8934 3.8950 3.8696 3.9325 3.9159 4.0726 3.9920 3.6623 1.0024 0.9898 0.9991 1.0002 0.9994 1.0088 0.9928 0.9889 0.9980 1.0037 0.9909 1.0052 1.0033 1.0055 1.0057 1.0061 1.0032 1.0054 1.0057 1.0035 1.0058 1.0007 0.9922 0.9897 0.9991 0.9969 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8939 0.8816 0.8902 0.9426 0.8478 1.0104 0.9846 1.1365 1.4937 1.3371 1.2342 1.2452 1.2602 0.9375 0.9418 0.9416 1.3950 -0.2719 0.9755 0.9778 0.9870 1.3068 0.9808 1.6003 0.9684 0.9760 0.9698 0.9767 1.5668 0.9676 0.9819 1.5636 0.9688 0.9905 0.9868 0.9869 0.9865 0.9909 0.9872 0.9878 0.9917 0.9873 1.8501 0.9785 1.2750 0.9802 0.9798 2.7314 1.1653 0.9570 0 1 0 6 0 9 0 47 1 2 1 22 1 23 2 3 2 7 3 4 3 8 4 10 4 12 5 13 5 14 5 15 5 19 5 21 6 16 6 24 6 25 7 11 7 26 8 17 8 27 9 28 9 29 9 30 10 11 10 31 11 32 12 18 12 33 13 34 13 35 13 36 14 37 14 38 14 39 15 40 15 41 15 42 16 20 16 43 17 18 17 44 18 45 19 21 20 21 20 46 -0.020609600 -870.526049819787 -17.43683 19.70647 2.26965 -17.96850 16.91343 -1.05507 -3.21651 1.45466 -1.76185 3.06082 7.77997