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 48 O O 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 H H H H 1 1 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 3 3 3 3 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.6151,-.6955,1.1751;3.3065,-1.1766,-.986;-4.2056,-.346,.1412;-3.4682,.9366,.5507;-2.5165,1.503,-.5011;-1.5876,2.5635,.0775;-.6409,3.2215,-.9276;-3.4014,-1.6102,.5046;-5.5788,-.4213,.7995;.1246,4.361,-.2637;.331,2.2206,-1.544;-2.0728,-1.692,-.1631;-.8975,-1.5759,.4649;.4044,-1.5492,-.197;.4392,-1.8385,-1.664;1.4698,-1.2226,.5672;2.859,-1.0477,.1333;5.0158,-.4768,.9685;5.8042,-1.7665,.9878;-4.3525,-.3347,-.9457;-2.9176,.7462,1.48;-4.2001,1.7114,.801;-3.1024,1.9317,-1.3215;-1.9264,.6985,-.9429;-2.1936,3.3421,.5553;-.9905,2.1135,.8807;-1.2482,3.648,-1.7355;-3.9926,-2.4866,.2175;-3.2799,-1.6501,1.5915;-5.4953,-.4052,1.8892;-6.2037,.4242,.5067;-6.1099,-1.3347,.5239;-.5513,5.1118,.1513;.784,4.8684,-.9709;.7467,3.9914,.5559;.9296,1.7269,-.773;-.1789,1.4436,-2.1155;1.0239,2.7157,-2.2276;-2.0969,-1.8189,-1.2417;-.892,-1.4325,1.542;-.0651,-1.0428,-2.2176;-.1001,-2.7617,-1.8809;1.4436,-1.9329,-2.057;1.2954,-1.0385,1.6213;5.3181,.1648,1.7956;5.1837,.0759,.0427;5.6445,-2.3148,1.9169;5.5522,-2.4188,.1523;6.8682,-1.5351,.9184; 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 1261 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 1009 ENuc 1479.1412294631 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 2.599e-05 Time for diagonalization 0.342 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.302 sec Total time needed 0.656 sec 8 8 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 1 1 1 1 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.6151,-.6955,1.1751;3.3065,-1.1766,-.986;-4.2056,-.346,.1412;-3.4682,.9366,.5507;-2.5165,1.503,-.5011;-1.5876,2.5635,.0775;-.6409,3.2215,-.9276;-3.4014,-1.6102,.5046;-5.5788,-.4213,.7995;.1246,4.361,-.2637;.331,2.2206,-1.544;-2.0728,-1.692,-.1631;-.8976,-1.5759,.4649;.4044,-1.5492,-.197;.4392,-1.8385,-1.664;1.4698,-1.2226,.5672;2.859,-1.0477,.1333;5.0158,-.4768,.9685;5.8042,-1.7665,.9878;-4.3525,-.3347,-.9457;-2.9176,.7462,1.48;-4.2001,1.7114,.801;-3.1024,1.9317,-1.3215;-1.9264,.6985,-.9429;-2.1936,3.3421,.5553;-.9905,2.1135,.8807;-1.2482,3.648,-1.7355;-3.9926,-2.4866,.2175;-3.2799,-1.6501,1.5915;-5.4953,-.4052,1.8892;-6.2037,.4242,.5067;-6.1099,-1.3347,.5239;-.5513,5.1118,.1513;.784,4.8684,-.9709;.7467,3.9914,.5559;.9296,1.7269,-.773;-.1789,1.4435,-2.1155;1.0239,2.7157,-2.2276;-2.0969,-1.8189,-1.2417;-.892,-1.4325,1.542;-.0651,-1.0428,-2.2176;-.1001,-2.7617,-1.8809;1.4436,-1.9329,-2.057;1.2954,-1.0385,1.6213;5.3181,.1648,1.7956;5.1837,.0759,.0427;5.6445,-2.3148,1.9169;5.5522,-2.4188,.1523;6.8682,-1.5351,.9184; 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" 236.1806999999999 AuxInfo=1/0/N:19,10,11,9,15,18,5,12,6,4,8,13,16,7,3,14,17,2,1/E:(2,3)/CRV:8.3,12.3,13.3,16.3,17.3,18.1/rA:49nOO1CCCCCCCCCC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s3;s3;s7;s7;s8;s12;s13;s14;s14;s1s2s16;s1;s18;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s13;s15;s15;s15;s16;s18;s18;s19;s19;s19;/rC:3.6151,-.6955,1.1751;3.3065,-1.1766,-.986;-4.2056,-.346,.1412;-3.4682,.9366,.5507;-2.5165,1.503,-.5011;-1.5876,2.5635,.0775;-.6409,3.2215,-.9276;-3.4014,-1.6102,.5046;-5.5788,-.4213,.7995;.1246,4.361,-.2637;.331,2.2206,-1.544;-2.0728,-1.692,-.1631;-.8975,-1.5759,.4649;.4044,-1.5492,-.197;.4392,-1.8385,-1.664;1.4698,-1.2226,.5672;2.859,-1.0477,.1333;5.0158,-.4768,.9685;5.8042,-1.7665,.9878;-4.3525,-.3347,-.9457;-2.9176,.7462,1.48;-4.2001,1.7114,.801;-3.1024,1.9317,-1.3215;-1.9264,.6985,-.9429;-2.1936,3.3421,.5553;-.9905,2.1135,.8807;-1.2482,3.648,-1.7355;-3.9926,-2.4866,.2175;-3.2799,-1.6501,1.5915;-5.4953,-.4052,1.8892;-6.2037,.4242,.5067;-6.1099,-1.3347,.5239;-.5513,5.1118,.1513;.784,4.8684,-.9709;.7467,3.9914,.5559;.9296,1.7269,-.773;-.1789,1.4436,-2.1155;1.0239,2.7157,-2.2276;-2.0969,-1.8189,-1.2417;-.892,-1.4325,1.542;-.0651,-1.0428,-2.2176;-.1001,-2.7617,-1.8809;1.4436,-1.9329,-2.057;1.2954,-1.0385,1.6213;5.3181,.1648,1.7956;5.1837,.0759,.0427;5.6445,-2.3148,1.9169;5.5522,-2.4188,.1523;6.8682,-1.5351,.9184; 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 2941 GEPOL Volume 2115.1494 GEPOL Surface-area 1290.6227 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -816.42608688 1479.14122946 -2295.56731635 -4043.80897756 1748.24166121 -0.01666766 -1628.86751754 812.44143066 2.00490455 74.000047804689 74.000047804689 148.000095609377 -82.311033777558 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4845 -522.8596 -283.2233 -280.9565 -280.6057 -279.8064 -279.6404 -279.5417 -279.5410 -279.4021 -279.3680 -279.2586 -279.2009 -279.1005 -279.0550 -279.0382 -278.9979 -278.9146 -278.8987 -33.3865 -30.8415 -26.0643 -25.4684 -25.0245 -24.3426 -23.7943 -23.2291 -22.4331 -21.6198 -21.4276 -21.1687 -20.8649 -19.3827 -18.9647 -18.1920 -17.8948 -17.7451 -17.3537 -16.4895 -16.1354 -15.7342 -15.6243 -15.3711 -15.1311 -14.8267 -14.7655 -14.2891 -14.1679 -14.0810 -13.9413 -13.7965 -13.5726 -13.3128 -13.0532 -12.8344 -12.7355 -12.6932 -12.6005 -12.5859 -12.1738 -12.0792 -11.8963 -11.7629 -11.6846 -11.4892 -11.3135 -11.0968 -10.9403 -10.8981 -10.8744 -10.5632 -10.3552 -10.1656 -8.5345 0.3097 3.0887 3.2872 3.4843 3.5874 3.6855 3.9093 4.1892 4.3315 4.4811 4.6087 4.6892 4.8316 4.9138 4.9967 5.1788 5.2083 5.3175 5.3465 5.4786 5.5233 5.6963 5.7978 5.8281 5.8618 6.0119 6.1389 6.2174 6.3038 6.4055 6.4609 6.6213 6.6641 6.7450 6.9277 7.1081 7.2006 7.4798 7.5936 7.6780 7.7535 7.9170 8.1346 8.2845 8.3777 8.4902 8.6090 8.7587 8.7837 8.8287 8.9051 9.1638 9.3645 9.4771 9.7164 9.7770 9.8695 10.0521 10.2345 10.3308 10.4162 10.5446 10.6699 11.0142 11.0438 11.1812 11.3149 11.3905 11.4957 11.6384 11.6757 11.9321 12.0724 12.1587 12.4159 12.4643 12.6458 12.8107 12.9252 13.0795 13.2504 13.2808 13.3598 13.5232 13.5754 13.6265 13.7401 13.8314 13.9232 13.9805 14.0267 14.1708 14.2892 14.4019 14.5635 14.6016 14.6980 14.8196 14.8825 14.9786 15.0299 15.0708 15.1843 15.2716 15.3564 15.3642 15.4032 15.5957 15.6939 15.7735 15.8356 15.8661 16.0245 16.1305 16.2584 16.3455 16.4228 16.5133 16.6608 16.7064 16.8271 17.0123 17.0967 17.3507 17.4081 17.4790 17.6819 17.7481 17.9959 18.1444 18.3930 18.5929 18.6723 18.9383 19.0213 19.2077 19.3110 19.5868 19.6289 19.7800 19.9298 20.0899 20.3204 20.4710 20.6400 20.7436 20.9327 21.1306 21.2989 21.6064 21.8625 21.9863 22.1269 22.2035 22.3675 22.5696 22.8179 22.9956 23.2194 23.3937 23.5541 23.8541 23.9867 24.1753 24.3253 24.5641 24.7137 24.9390 25.0365 25.1891 25.3423 25.6107 25.7037 25.8469 25.9195 26.0527 26.4214 26.8475 26.9043 27.0601 27.1424 27.2641 27.5319 27.6279 27.7783 27.8113 27.8989 27.9611 28.1476 28.3867 28.5802 28.8506 28.8956 29.0713 29.2917 29.4081 29.4345 29.6260 29.6683 29.7854 29.9743 30.0170 30.1145 30.2406 30.4012 30.6094 30.7055 31.0382 31.2645 31.3972 31.5789 31.7232 31.8232 32.0681 32.0875 32.2488 32.2861 32.3703 32.4646 32.7771 32.9398 33.1072 33.1870 33.2348 33.3277 33.4756 33.5767 33.8288 34.0077 34.1429 34.2031 34.3394 34.4572 34.6713 34.7667 35.0197 35.0660 35.3182 35.3477 35.4354 35.5743 35.8047 35.8967 36.0777 36.2225 36.3867 36.6822 36.7117 36.8791 36.9419 37.1045 37.3931 37.4723 37.5969 37.9831 38.1680 38.2107 38.5054 38.5678 38.6758 38.7045 39.2334 39.2970 39.4661 39.5824 39.6802 39.9931 40.1712 40.3385 40.3973 40.5891 40.7033 40.8368 40.9710 41.2020 41.3301 41.4153 41.4747 41.6595 41.7003 41.8897 41.9521 42.0572 42.1533 42.2443 42.3049 42.6072 42.6714 42.8084 42.8460 43.0693 43.1483 43.3209 43.4331 43.5367 43.6274 43.7461 43.8801 43.9757 44.1398 44.2068 44.4123 44.4725 44.5252 44.7355 44.9866 45.0240 45.2469 45.2947 45.3929 45.5905 45.7627 46.0140 46.0891 46.2431 46.3067 46.4653 46.5776 46.8237 47.0229 47.1255 47.1755 47.2398 47.4128 47.5449 47.5979 48.0262 48.1527 48.4295 48.7806 48.8705 49.3320 49.3507 49.6442 49.8161 50.2914 50.4720 50.6841 50.9955 51.1551 51.7408 51.8817 52.1284 52.3226 52.7865 52.9070 53.3367 53.5895 53.8480 53.9093 54.7788 55.0933 55.1733 55.4277 55.6761 55.7920 56.0069 56.6227 57.4217 57.6864 58.0925 58.3303 58.4343 58.7218 58.9324 59.0202 59.4644 59.6082 59.9878 60.3809 60.5554 60.6560 60.8010 61.0162 61.6722 61.7490 62.0362 62.2117 62.4486 62.7262 63.1732 63.4646 63.5439 64.1665 64.3261 64.6827 65.0299 65.4014 65.8247 65.9364 66.2960 66.5185 67.4241 67.9320 68.8127 69.0274 69.2938 69.4448 69.7087 70.1348 70.3201 70.4660 70.5744 70.7878 70.8681 71.0753 71.5058 71.7987 71.8355 71.9151 72.2982 72.4260 72.6627 72.8597 72.9335 73.0583 73.1989 73.3247 73.5821 73.8733 74.1098 74.1966 74.5422 74.8465 75.0729 75.3867 75.4927 75.6243 75.7676 75.9225 76.3956 76.4540 76.8143 77.0566 77.3296 77.6098 77.7000 77.8844 78.2485 78.5778 78.6289 78.6954 78.9943 79.1421 79.2857 79.4421 79.6152 79.6424 79.7070 79.8709 79.9749 80.0357 80.3463 80.4208 80.5648 80.6339 80.7969 81.0045 81.0701 81.2955 81.4166 81.5067 81.5437 81.8220 81.9863 82.1202 82.2924 82.3684 82.5456 82.5783 82.8702 82.9461 83.1603 83.3089 83.4517 83.5647 83.6038 83.9638 84.0578 84.3117 84.4810 84.6357 84.8738 84.9125 85.1160 85.2207 85.2755 85.4498 85.5829 85.8776 85.9016 86.0869 86.1723 86.2308 86.3983 86.4292 86.6095 86.9480 86.9530 87.2566 87.3084 87.5853 87.7477 87.7848 87.9122 88.0419 88.2273 88.3908 88.4747 88.5668 88.6804 88.9411 89.0185 89.0892 89.2109 89.3484 89.4188 89.5477 89.6354 89.8790 89.9757 90.2062 90.3650 90.5300 90.5867 90.6911 90.9471 91.0307 91.0800 91.5750 91.7695 91.8809 92.1091 92.4096 92.5529 92.5764 92.7642 92.9340 92.9732 93.1065 93.2303 93.4926 93.6296 93.8775 93.9955 94.1206 94.2439 94.4545 94.6050 94.7402 94.8956 95.0998 95.1685 95.3108 95.4625 95.5648 95.8161 95.9562 96.1416 96.4754 96.5604 96.6821 96.9148 97.2765 97.3500 97.4127 97.5070 97.5597 97.8530 98.0721 98.2100 98.3858 98.5242 98.6650 98.8392 98.9919 99.0997 99.2662 99.3198 99.4730 99.5469 99.7260 99.9876 100.1652 100.2501 100.3773 100.6048 100.7080 100.8858 101.2646 101.3543 101.3868 101.5262 101.8847 101.9161 102.1414 102.3205 102.3488 102.5404 102.6605 102.8037 103.0218 103.2718 103.4398 103.5643 103.7389 103.9306 104.1480 104.3422 104.4469 104.6166 104.8249 105.0782 105.2385 105.5141 105.6550 105.7578 106.0068 106.0547 106.6564 106.7012 107.0016 107.0734 107.2308 107.4382 107.5624 107.7676 108.0862 108.3057 108.4348 108.5557 108.7180 108.7418 108.7760 109.1487 109.3094 109.3405 109.6197 109.6537 109.8603 109.9527 110.1222 110.3741 110.4541 110.5990 110.7087 110.8998 111.1272 111.1485 111.1959 111.3644 111.6252 111.7853 111.9223 111.9659 112.1483 112.2374 112.4218 112.5771 112.6947 112.7946 112.9685 112.9979 113.1766 113.3806 113.5552 113.6085 113.8221 113.9259 114.1305 114.3081 114.3428 114.4998 114.6645 114.8229 114.9074 114.9814 115.2616 115.3405 115.4514 115.6036 115.7540 116.1894 116.2566 116.3426 116.4497 116.5482 116.6370 116.8190 116.8602 117.0287 117.2897 117.3580 117.5105 117.9146 117.9532 118.0628 118.1986 118.3526 118.4529 118.6941 118.9579 119.0940 119.4083 119.4941 119.6371 119.7222 119.9779 120.1284 120.2007 120.2996 120.8025 120.8222 121.0287 121.1842 121.3535 121.4878 121.8291 121.8880 122.0303 122.1336 122.2802 122.4111 122.5815 122.6829 122.7995 122.9039 123.1793 123.4386 123.6272 123.9115 124.1192 124.2246 124.2767 124.9733 125.1228 125.4443 125.8288 126.0507 126.4352 126.6048 126.7223 127.0187 127.2886 127.3257 127.6666 127.8355 127.9484 128.2160 128.5256 128.6144 128.7869 128.9715 129.1547 129.4306 129.7098 129.8637 129.9776 130.2366 130.4103 130.5347 130.8624 131.2145 131.3079 131.5477 131.8813 132.1673 132.5246 132.6065 132.9675 133.2006 133.4532 133.7846 133.9350 134.0788 134.2006 134.3046 134.4115 134.4832 134.6429 134.8893 135.0823 135.3993 135.4611 135.6252 136.0657 136.1624 136.6196 136.7791 137.3054 137.8052 137.8563 138.2415 138.4127 138.5518 138.7190 139.0369 139.2579 139.5483 140.1453 140.4104 140.6071 140.8991 141.0199 141.1969 141.8434 142.0033 142.1780 142.3822 142.5690 142.7336 142.9884 143.0454 143.4208 143.5504 143.9626 144.1611 144.2982 144.5401 144.8727 145.2433 145.3634 145.6786 145.9926 146.5592 146.6116 146.9341 147.1409 147.3030 147.5213 147.6354 147.6813 148.1638 148.4213 148.4682 148.6155 148.8808 148.9940 149.2710 149.4362 149.7650 149.8931 150.0844 150.3202 150.4755 150.5800 150.7828 150.8404 150.9651 151.3546 151.6166 151.8488 151.9702 152.2206 152.3537 152.6750 152.8000 152.8981 153.0730 153.3917 153.4929 153.7129 153.9092 154.1005 154.3130 154.5795 154.7283 154.9258 155.1626 155.1991 155.7145 155.9309 156.3231 156.6988 156.8739 157.0121 157.1461 157.3751 157.7923 157.9069 158.0828 158.2347 158.4393 158.5774 158.8214 159.0085 159.1594 159.7844 159.9831 160.2108 160.6464 161.1987 161.7284 161.7498 162.3411 162.9014 163.8525 164.5962 165.0318 168.7415 172.4042 172.7262 173.0923 176.8682 178.2965 179.5838 182.5495 185.5653 186.6190 188.1401 193.0435 193.5413 195.9676 199.3055 204.9261 206.9508 626.5170 631.2492 633.6930 634.3211 636.8068 637.8048 639.1234 640.5409 642.0744 642.7072 643.0686 643.9572 646.3901 646.4423 647.9478 648.9621 651.7264 1199.4949 1209.9694 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 46 47 48 O O 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 H H H H -0.293881 -0.489256 0.079950 -0.187881 -0.119934 -0.171662 0.094417 -0.131598 -0.308946 -0.296028 -0.318001 -0.085354 -0.182803 0.008211 -0.265255 -0.192856 0.486786 0.038933 -0.255652 0.046440 0.068226 0.081752 0.076557 0.054071 0.075709 0.062953 0.026417 0.090210 0.079976 0.087508 0.088955 0.088913 0.087061 0.089684 0.081036 0.075106 0.090820 0.098631 0.129337 0.112865 0.102502 0.110189 0.112138 0.112021 0.106490 0.086309 0.086657 0.088577 0.093699 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 O O 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 H H H H 8.2939 8.4893 5.9200 6.1879 6.1199 6.1717 5.9056 6.1316 6.3089 6.2960 6.3180 6.0854 6.1828 5.9918 6.2653 6.1929 5.5132 5.9611 6.2557 0.9536 0.9318 0.9182 0.9234 0.9459 0.9243 0.9370 0.9736 0.9098 0.9200 0.9125 0.9110 0.9111 0.9129 0.9103 0.9190 0.9249 0.9092 0.9014 0.8707 0.8871 0.8975 0.8898 0.8879 0.8880 0.8935 0.9137 0.9133 0.9114 0.9063 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 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 1.0000 1.0000 1.0000 1.0000 -0.2939 -0.4893 0.0800 -0.1879 -0.1199 -0.1717 0.0944 -0.1316 -0.3089 -0.2960 -0.3180 -0.0854 -0.1828 0.0082 -0.2653 -0.1929 0.4868 0.0389 -0.2557 0.0464 0.0682 0.0818 0.0766 0.0541 0.0757 0.0630 0.0264 0.0902 0.0800 0.0875 0.0890 0.0889 0.0871 0.0897 0.0810 0.0751 0.0908 0.0986 0.1293 0.1129 0.1025 0.1102 0.1121 0.1120 0.1065 0.0863 0.0867 0.0886 0.0937 2.1162 2.0060 3.7456 3.8996 3.8470 3.8834 3.8040 3.9413 3.9443 3.9325 3.9461 3.8370 3.8990 3.6637 3.9103 3.7639 4.1482 3.8534 3.9166 1.0209 1.0094 1.0066 1.0148 1.0164 1.0111 1.0124 1.0184 1.0078 1.0127 0.9998 1.0039 1.0047 1.0052 1.0054 1.0024 1.0019 0.9973 1.0075 0.9994 1.0230 0.9956 0.9989 1.0346 1.0346 0.9952 1.0128 1.0044 1.0134 1.0073 2.1162 2.0060 3.7456 3.8996 3.8470 3.8834 3.8040 3.9413 3.9443 3.9325 3.9461 3.8370 3.8990 3.6637 3.9103 3.7639 4.1482 3.8534 3.9166 1.0209 1.0094 1.0066 1.0148 1.0164 1.0111 1.0124 1.0184 1.0078 1.0127 0.9998 1.0039 1.0047 1.0052 1.0054 1.0024 1.0019 0.9973 1.0075 0.9994 1.0230 0.9956 0.9989 1.0346 1.0346 0.9952 1.0128 1.0044 1.0134 1.0073 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1874 0.8698 1.8385 0.9149 0.9111 0.9204 1.0161 0.9233 1.0114 1.0106 0.9191 0.9921 1.0227 0.9404 1.0071 1.0078 0.9403 0.9360 1.0129 0.9577 0.9986 1.0092 0.9891 1.0026 1.0026 0.9989 1.0013 0.9865 0.9854 0.9926 1.0022 1.8177 0.9788 1.0558 0.9846 0.9350 1.6516 0.9776 0.9921 0.9913 1.0889 0.9958 0.9555 0.9820 0.9947 0.9873 0.9903 0.9839 0 16 0 17 1 16 2 3 2 7 2 8 2 19 3 4 3 20 3 21 4 5 4 22 4 23 5 6 5 24 5 25 6 9 6 10 6 26 7 11 7 27 7 28 8 29 8 30 8 31 9 32 9 33 9 34 10 35 10 36 10 37 11 12 11 38 12 13 12 39 13 14 13 15 14 40 14 41 14 42 15 16 15 43 17 18 17 44 17 45 18 46 18 47 18 48 -0.022468640 -816.448555522741 -14.10939 13.11308 -0.99631 11.69072 -11.59000 0.10072 -1.30491 1.83274 0.52783 1.13198 2.87726