Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 O O O N 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 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.0534,1.5069,-1.2833;2.9513,-.6703,.3741;-2.974,2.0066,.9149;3.6696,-2.6355,-.5776;3.8432,.0784,-.4531;3.2697,1.478,-.5586;5.2356,.1122,.1487;.8529,1.6059,-.6688;.6164,1.4127,.6882;-.2182,1.9352,-1.5015;-1.7301,1.846,.3574;2.9428,-2.0066,.3198;-.6748,1.5259,1.1915;-1.4989,2.0582,-.9967;-4.0571,1.4048,.3423;2.1287,-2.6639,1.2497;-3.9807,.1877,-.326;-5.2794,2.0485,.4933;2.0946,-4.04,1.2111;3.6231,-3.9676,-.6025;2.8571,-4.7201,.2624;-5.1365,-.3702,-.8546;-6.4267,1.473,-.0312;-6.3621,.2656,-.714;3.8813,-.3644,-1.4519;3.1718,1.9429,.4271;3.9765,2.0851,-1.1287;5.6491,-.891,.245;5.9095,.6827,-.4914;5.2315,.5775,1.1359;1.4086,1.1511,1.3741;-.0403,2.103,-2.5566;-.8505,1.3623,2.2475;-2.3091,2.3273,-1.6632;1.5508,-2.1005,1.9705;-3.0355,-.3283,-.4375;-5.3278,2.994,1.0192;1.4796,-4.5849,1.9158;4.233,-4.4498,-1.3582;2.8562,-5.7993,.2023;-5.0725,-1.3159,-1.3776;-7.3758,1.9797,.0887;-7.258,-.1761,-1.1301; 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 1385 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1010 ENuc 1888.2442341464 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 7.264e-06 Time for diagonalization 0.416 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.341 sec Total time needed 0.764 sec 8 8 8 7 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 1 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.0534,1.5069,-1.2833;2.9513,-.6703,.3741;-2.974,2.0066,.9149;3.6696,-2.6355,-.5776;3.8432,.0784,-.4531;3.2697,1.478,-.5586;5.2356,.1122,.1487;.8529,1.6059,-.6688;.6164,1.4127,.6882;-.2182,1.9352,-1.5015;-1.7301,1.846,.3574;2.9428,-2.0066,.3198;-.6748,1.5259,1.1915;-1.4989,2.0582,-.9967;-4.0571,1.4048,.3423;2.1287,-2.6639,1.2497;-3.9807,.1877,-.326;-5.2794,2.0485,.4933;2.0946,-4.04,1.2111;3.6231,-3.9676,-.6025;2.8571,-4.7201,.2624;-5.1365,-.3702,-.8546;-6.4267,1.473,-.0312;-6.3621,.2656,-.714;3.8813,-.3644,-1.4519;3.1718,1.9429,.4271;3.9765,2.0851,-1.1287;5.6491,-.891,.245;5.9095,.6827,-.4914;5.2315,.5775,1.1359;1.4086,1.1511,1.3741;-.0403,2.103,-2.5566;-.8505,1.3623,2.2475;-2.3091,2.3273,-1.6632;1.5508,-2.1005,1.9705;-3.0355,-.3283,-.4375;-5.3278,2.994,1.0192;1.4796,-4.5849,1.9158;4.233,-4.4498,-1.3582;2.8562,-5.7993,.2023;-5.0725,-1.3159,-1.3776;-7.3758,1.9797,.0887;-7.258,-.1761,-1.1301; 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" 302.2188999999998 AuxInfo=1/0/N:7,24,22,23,19,21,17,18,16,9,10,13,14,20,6,5,8,15,11,12,4,1,2,3/E:(3,4)(7,8)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2/rA:43nOOON2CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s2;s1s5;s5;s1;s8;s8;s3;s2s4;s9s11;s10s11;s3;s12;s15;s15;s16;s4;s19s20;s17;s18;s22s23;s5;s6;s6;s7;s7;s7;s9;s10;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:2.0534,1.5069,-1.2833;2.9513,-.6703,.3741;-2.974,2.0066,.9149;3.6696,-2.6355,-.5776;3.8432,.0784,-.4531;3.2697,1.478,-.5586;5.2356,.1122,.1487;.8529,1.6059,-.6688;.6164,1.4127,.6882;-.2182,1.9352,-1.5015;-1.7301,1.846,.3574;2.9428,-2.0066,.3198;-.6748,1.5259,1.1915;-1.4989,2.0582,-.9967;-4.0571,1.4048,.3423;2.1287,-2.6639,1.2497;-3.9807,.1877,-.326;-5.2794,2.0485,.4933;2.0946,-4.04,1.2111;3.6231,-3.9676,-.6025;2.8571,-4.7201,.2624;-5.1365,-.3702,-.8546;-6.4267,1.473,-.0312;-6.3621,.2656,-.714;3.8813,-.3644,-1.4519;3.1718,1.9429,.4271;3.9765,2.0851,-1.1287;5.6491,-.891,.245;5.9095,.6827,-.4914;5.2315,.5775,1.1359;1.4086,1.1511,1.3741;-.0403,2.103,-2.5566;-.8505,1.3623,2.2475;-2.3091,2.3273,-1.6632;1.5508,-2.1005,1.9705;-3.0355,-.3283,-.4375;-5.3278,2.994,1.0192;1.4796,-4.5849,1.9158;4.233,-4.4498,-1.3582;2.8562,-5.7993,.2023;-5.0725,-1.3159,-1.3776;-7.3758,1.9797,.0887;-7.258,-.1761,-1.1301; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 1.6280 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 2534 GEPOL Volume 2220.3589 GEPOL Surface-area 1272.5956 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1054.07552821 1888.24423415 -2942.31976235 -5183.73319980 2241.41343744 -0.02320767 -2103.55730738 1049.48177917 2.00437716 84.999923913650 84.999923913650 169.999847827300 -102.361808551805 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.4723 -524.2851 -524.1682 -392.3306 -282.2573 -281.4920 -281.4057 -281.2544 -281.2044 -281.0181 -280.6331 -280.1519 -279.7993 -279.7800 -279.7702 -279.7683 -279.7646 -279.6989 -279.6909 -279.6861 -279.6495 -279.6202 -279.5644 -279.2426 -32.8427 -32.7986 -32.2823 -28.9582 -26.8409 -26.4548 -25.2309 -25.0449 -24.0625 -23.7284 -23.5837 -23.4908 -22.9823 -21.8413 -20.8199 -20.3733 -20.0222 -19.9966 -19.5857 -18.9925 -18.6379 -17.9481 -17.7565 -17.3858 -16.7154 -16.4049 -16.3639 -16.0529 -15.7656 -15.6380 -15.0765 -14.9219 -14.8506 -14.7309 -14.5421 -14.3208 -14.2379 -14.0538 -13.8339 -13.8229 -13.5933 -13.4345 -13.2640 -13.1095 -12.7628 -12.6772 -12.6159 -12.4256 -12.1477 -12.0019 -11.7729 -11.6261 -11.3121 -10.9432 -10.3766 -9.9303 -9.5717 -9.3639 -8.9208 -8.7400 -7.9751 1.2861 1.3817 1.7653 1.8871 1.9797 2.3531 3.4895 3.8189 3.9306 4.0887 4.1994 4.2721 4.5149 4.7267 4.7846 4.8908 5.0128 5.1008 5.1732 5.3577 5.4812 5.5205 5.6009 5.7677 5.9651 5.9933 6.1614 6.2727 6.3326 6.4553 6.5260 6.6012 6.8057 6.9335 7.1818 7.2497 7.4828 7.5537 7.6956 7.7826 7.8829 7.9258 8.0130 8.0288 8.1238 8.1982 8.2801 8.4822 8.5721 8.6734 8.7791 8.9421 9.1122 9.2210 9.3215 9.3657 9.5391 9.5737 9.6331 9.8086 10.0206 10.2480 10.3881 10.5006 10.5707 10.6675 10.7507 10.9330 10.9567 11.1704 11.2882 11.3861 11.4376 11.5049 11.7530 11.7690 11.8643 12.0155 12.0870 12.1284 12.4429 12.4579 12.5494 12.5965 12.8696 12.9545 13.0361 13.0799 13.2231 13.4018 13.4267 13.4567 13.5644 13.7593 13.8401 13.9907 14.0042 14.0872 14.1212 14.2279 14.3116 14.3395 14.4477 14.5260 14.5716 14.7412 14.8588 14.9772 15.0549 15.2466 15.3108 15.4441 15.5118 15.6051 15.7172 15.8492 15.9856 15.9958 16.1447 16.2535 16.2668 16.5323 16.5675 16.6594 16.7453 16.9874 17.1419 17.2455 17.4618 17.5621 17.7521 17.8794 18.1309 18.3627 18.7994 18.8732 18.9693 19.1103 19.2700 19.4980 19.5991 19.6883 19.8856 19.9480 20.1125 20.3286 20.4538 20.6108 20.7349 20.8069 20.9186 21.0184 21.0483 21.1370 21.1503 21.2842 21.4586 21.5970 21.7916 22.0890 22.1705 22.2476 22.3778 22.5974 22.8356 22.9224 23.0647 23.2126 23.3152 23.7119 23.8028 23.8557 24.0724 24.2835 24.3304 24.5357 24.7248 24.7797 24.8918 25.0860 25.1847 25.2419 25.3665 25.5951 25.6639 25.8103 26.0627 26.1252 26.3614 26.4757 26.9102 26.9491 27.0126 27.2210 27.4133 27.5206 27.8218 28.0448 28.1853 28.2801 28.7709 28.7913 28.9502 29.0522 29.1608 29.1964 29.3178 29.4728 29.6016 29.7665 29.8380 29.9479 30.1310 30.2904 30.3749 30.5551 30.6574 30.7525 31.1221 31.2647 31.4214 31.5087 31.6903 31.8548 32.1011 32.3993 32.4480 32.5234 32.6359 32.8139 32.9350 33.1328 33.1913 33.5390 33.6408 33.8094 33.9414 34.1786 34.3668 34.4722 34.7185 34.9230 35.0328 35.1771 35.4024 35.4070 35.6540 35.9137 35.9805 36.1619 36.1892 36.2873 36.5428 36.7692 36.9060 37.2460 37.3331 37.4539 37.6981 37.8740 37.9097 38.1003 38.2217 38.3308 38.4632 38.5209 38.6666 38.7773 38.8216 39.0205 39.0639 39.2254 39.2861 39.5631 39.8345 39.8777 39.9619 40.0499 40.0700 40.2039 40.3826 40.7374 40.8784 40.9915 41.0737 41.3823 41.5173 41.6728 41.9800 42.3047 42.4223 42.4420 42.6194 42.7281 42.7774 43.0953 43.2882 43.3229 43.4256 43.7016 43.8271 43.9663 44.0466 44.1073 44.1902 44.3710 44.4528 44.5513 44.6835 45.0335 45.2181 45.3435 45.5521 45.6214 45.6921 45.8318 46.1194 46.2043 46.2639 46.5076 46.5935 46.8129 46.9202 47.1166 47.2340 47.3880 47.6813 48.0877 48.1269 48.3316 48.6008 48.6948 49.0120 49.0949 49.1951 49.3410 49.5049 49.6622 49.8871 50.1482 50.3957 50.7498 51.0590 51.2389 51.3815 51.7704 52.0211 52.4312 52.5949 52.8660 52.9223 53.4027 53.4938 53.6469 54.1306 54.3343 54.6083 54.8674 54.9074 55.1824 55.3856 55.6164 55.7487 55.8485 56.1683 56.3423 56.5154 56.7920 57.1968 57.2734 57.6626 57.7628 58.0027 58.2280 58.6790 58.7671 58.9727 59.1825 59.6253 59.9287 60.1104 60.6173 60.7249 60.9481 61.6563 62.1778 62.4767 62.7959 62.9395 63.1298 63.6769 63.8298 63.9754 64.0767 64.2813 64.6638 64.8010 65.1637 65.4551 65.5711 65.9956 66.2261 66.4899 66.5632 66.7377 66.7833 67.0065 67.1823 67.4502 67.5862 67.6344 68.0695 68.1788 68.2737 68.8907 68.9634 69.1096 69.2397 69.8542 70.1974 70.7141 70.9727 71.6344 71.9461 72.2231 72.4747 72.8863 73.3935 73.6193 73.8866 74.2680 74.4647 74.6226 74.6517 74.8371 75.1149 75.2783 75.5893 75.8885 75.9583 76.1340 76.2283 76.3482 76.5050 76.8319 76.9262 77.1104 77.4836 77.5188 77.6621 77.8654 77.9044 78.1193 78.2406 78.3236 78.4863 78.6225 78.8222 78.9744 79.1671 79.3276 79.4804 79.6028 79.7244 79.7502 79.8192 80.2957 80.3891 80.5155 80.8039 81.0407 81.1823 81.5693 81.6353 81.7425 81.8304 81.9502 82.1294 82.3173 82.4484 82.5273 82.7536 82.8420 83.0826 83.1572 83.2515 83.3297 83.7276 83.8184 83.9770 84.1735 84.4283 84.4701 84.5290 84.5776 84.8744 85.0681 85.1689 85.2050 85.3046 85.3420 85.5762 85.7082 85.7125 85.8413 85.9347 86.0593 86.1692 86.4073 86.6222 86.6987 86.7767 86.9389 87.1294 87.1760 87.4610 87.7380 87.8118 87.9798 88.1279 88.2239 88.3545 88.4355 88.6554 88.7447 88.8336 89.0117 89.1187 89.1317 89.2724 89.4121 89.6120 89.6264 89.6545 89.8567 89.9450 90.1077 90.2244 90.4920 90.5483 90.8733 91.2049 91.3951 91.7155 91.7568 91.8616 92.0727 92.1338 92.3041 92.5424 92.6548 92.7705 92.9097 92.9876 93.1428 93.1971 93.3277 93.3658 93.4120 93.5676 93.6151 93.7575 93.9331 94.0256 94.0748 94.2705 94.4586 94.7373 94.8967 95.0518 95.1249 95.2410 95.4100 95.4731 95.6410 95.8174 95.8819 96.0857 96.2454 96.3225 96.5567 96.8516 97.0935 97.2050 97.3165 97.4153 97.5865 97.7114 97.8680 98.0897 98.2034 98.3188 98.5045 98.6379 98.8121 98.9510 99.0590 99.1900 99.5031 99.6245 99.8738 99.9391 100.3630 100.5187 100.6295 100.7150 101.0395 101.3707 101.6052 102.0408 102.3002 102.3576 102.6826 102.8650 103.1268 103.2498 103.3530 103.4438 103.7885 104.1773 104.4471 104.6249 104.8074 105.0561 105.2084 105.4215 105.5200 105.5992 105.6881 105.8099 105.9648 106.2173 106.2733 106.3527 106.4976 106.6313 106.6803 106.7999 106.9892 107.0534 107.2630 107.3393 107.4197 107.4707 107.5468 107.5842 107.6892 107.8126 108.0110 108.2783 108.3171 108.7160 108.8663 109.0892 109.1752 109.4026 109.5515 109.5911 109.8711 109.9664 110.2345 110.4340 110.5121 111.1546 111.4670 111.6334 111.7461 111.9796 112.4229 112.4674 112.7496 112.8540 112.8960 113.2634 113.6013 113.6400 113.7371 113.9411 114.0692 114.3616 114.5732 114.7040 114.8074 115.0957 115.5265 115.6612 115.8462 115.9189 116.0684 116.1535 116.2930 116.4032 116.5092 116.6265 116.8758 117.0276 117.4073 117.6053 117.7562 117.8461 118.1409 118.2232 118.2860 118.5032 118.6766 118.7190 118.8828 119.1465 119.3712 119.5271 119.6915 119.8728 119.9784 120.2443 120.3499 120.5889 120.9936 121.0420 121.0972 121.1343 121.2240 121.4486 121.5839 121.6508 122.2613 122.4514 122.5975 122.9522 123.1176 123.3809 123.6658 123.9650 124.4328 124.5905 124.8415 125.2670 125.5481 125.8247 126.0690 126.2178 126.7765 126.8768 127.1858 127.5646 128.0106 128.1301 128.7180 129.0470 129.1966 129.3600 129.4305 129.5887 129.8919 130.0894 130.2510 130.5285 130.7811 130.9708 131.1297 131.3800 131.4007 131.6136 131.7907 131.8824 132.0068 132.1766 132.4125 132.5120 132.5713 132.9182 133.1207 133.2967 133.5544 133.9250 134.2701 134.7438 135.1491 135.2265 135.4835 136.1476 136.1730 136.5903 136.8826 137.1506 137.2079 137.7173 137.9076 138.2059 138.3817 138.5302 138.5590 138.7003 139.0231 139.2134 139.5787 140.0204 140.1666 140.5473 141.0753 141.2629 141.3071 142.3867 142.7201 143.0688 143.2864 143.7339 144.0826 144.2840 144.3772 144.4735 144.7735 144.8885 145.4099 146.0731 146.3122 146.8091 147.2613 147.3842 147.6518 147.8018 147.8830 148.0544 148.1342 148.3046 148.4471 148.7683 148.9078 149.2975 149.4550 149.7207 150.1839 150.2383 150.6243 151.1117 151.4837 152.1096 152.1473 152.6605 153.1053 153.2164 153.5590 153.8169 154.4788 154.6079 155.0697 155.4381 155.5009 155.6799 156.5660 156.6476 156.8007 157.3876 157.6019 157.8340 158.0713 158.7862 159.0897 159.9092 160.9174 161.0249 162.2298 163.4091 163.8085 164.5305 165.1921 165.8267 166.1953 167.2144 167.6634 168.2466 169.2612 169.5506 170.0074 171.2749 171.8514 173.1708 175.0837 176.2993 179.2061 179.8719 180.6986 182.1284 183.5378 185.7452 186.0875 186.6628 188.8555 189.4874 190.4084 190.6831 192.1207 193.1418 194.0403 195.1593 195.9647 201.5804 202.3931 203.5283 206.5463 207.2031 209.1635 617.9389 619.8817 625.7385 630.8911 631.5671 632.3914 633.1822 633.2358 634.1498 634.5112 634.8746 635.2071 636.7273 637.4570 639.7384 640.7550 647.3938 649.2822 656.1624 657.9335 891.5873 1213.2536 1215.5670 1215.9671 -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 O O O N 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 -0.339780 -0.318250 -0.335761 -0.406443 0.164465 0.033693 -0.294405 0.296481 -0.159610 -0.235023 0.244004 0.437965 -0.275065 -0.164582 0.284377 -0.264429 -0.190213 -0.247860 -0.088179 -0.004194 -0.194529 -0.153744 -0.124376 -0.189449 0.066792 0.105495 0.120698 0.096326 0.100115 0.094787 0.130921 0.138725 0.144416 0.155683 0.143713 0.154118 0.144264 0.162038 0.139445 0.155985 0.158518 0.156620 0.156250 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 O O O N 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 8.3398 8.3183 8.3358 7.4064 5.8355 5.9663 6.2944 5.7035 6.1596 6.2350 5.7560 5.5620 6.2751 6.1646 5.7156 6.2644 6.1902 6.2479 6.0882 6.0042 6.1945 6.1537 6.1244 6.1894 0.9332 0.8945 0.8793 0.9037 0.8999 0.9052 0.8691 0.8613 0.8556 0.8443 0.8563 0.8459 0.8557 0.8380 0.8606 0.8440 0.8415 0.8434 0.8437 8.0000 8.0000 8.0000 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 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 -0.3398 -0.3183 -0.3358 -0.4064 0.1645 0.0337 -0.2944 0.2965 -0.1596 -0.2350 0.2440 0.4380 -0.2751 -0.1646 0.2844 -0.2644 -0.1902 -0.2479 -0.0882 -0.0042 -0.1945 -0.1537 -0.1244 -0.1894 0.0668 0.1055 0.1207 0.0963 0.1001 0.0948 0.1309 0.1387 0.1444 0.1557 0.1437 0.1541 0.1443 0.1620 0.1394 0.1560 0.1585 0.1566 0.1563 2.0561 2.0939 2.0595 2.9761 3.7768 3.8501 3.9508 3.7767 3.8095 4.0097 3.7244 3.8780 4.0508 3.9570 3.6988 3.9597 3.8876 3.9958 3.8927 4.0496 3.8647 3.9024 3.8921 3.9036 1.0423 1.0015 0.9992 1.0144 1.0073 1.0043 1.0292 1.0116 1.0090 0.9940 1.0050 0.9988 1.0091 0.9883 0.9959 0.9930 0.9906 0.9893 0.9910 2.0561 2.0939 2.0595 2.9761 3.7768 3.8501 3.9508 3.7767 3.8095 4.0097 3.7244 3.8780 4.0508 3.9570 3.6988 3.9597 3.8876 3.9958 3.8927 4.0496 3.8647 3.9024 3.8921 3.9036 1.0423 1.0015 0.9992 1.0144 1.0073 1.0043 1.0292 1.0116 1.0090 0.9940 1.0050 0.9988 1.0091 0.9883 0.9959 0.9930 0.9906 0.9893 0.9910 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8996 1.0540 0.8740 1.1196 0.9015 0.9667 1.3662 1.4580 0.9554 0.9524 0.9917 1.0021 0.9776 0.9859 0.9892 0.9868 1.3140 1.3695 1.4001 0.9809 0.1005 1.4817 0.9843 1.4388 1.3513 1.3142 0.9763 0.9735 1.3398 1.3739 1.4953 0.9859 1.4162 0.9709 1.4429 0.9837 1.3375 0.9710 1.4700 0.9790 0.9782 1.4184 0.9758 1.4009 0.9794 0.9832 0 5 0 7 1 4 1 11 2 10 2 14 3 11 3 19 4 5 4 6 4 24 5 25 5 26 6 27 6 28 6 29 7 8 7 9 8 12 8 30 9 12 9 13 9 31 10 12 10 13 11 15 12 32 13 33 14 16 14 17 15 18 15 34 16 21 16 35 17 22 17 36 18 20 18 37 19 20 19 38 20 39 21 23 21 40 22 23 22 41 23 42 -0.018489509 -1054.094017715733 7.78828 -7.09705 0.69122 -2.69888 2.03469 -0.66419 -0.11734 0.42438 0.30704 1.00659 2.55854