Orca 4.2.1 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 O O O O N 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 1 1 1 1 2 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 4 4 258.16479999999984 AuxInfo=1/0/N:15,16,10,20,19,17,13,14,18,8,9,6,11,7,12,5,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s1;s2;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.4318,-1.6263,-.097;.4826,2.6937,-.2533;-1.9182,.7767,-1.5786;-2.6488,-.0297,1.2521;-.2703,-.1083,-.3344;-1.1112,-1.2869,-.1315;1.123,-.1506,-.0155;1.5806,.3115,1.2182;1.9987,-.6902,-.9675;-.5021,-2.2835,.8469;-.7847,.8642,-1.1226;-2.4701,-.8719,.4076;2.9496,.2512,1.4748;3.3568,-.7275,-.6769;.6744,.8699,2.2714;1.4932,-1.236,-2.2703;3.8313,-.2563,.5383;.1002,2.0559,-1.4421;-4.7564,-1.4264,.4022;1.7472,3.3101,-.3343;-1.264,-1.7955,-1.0878;-.321,-1.8423,1.8262;-1.1848,-3.1231,.975;.4351,-2.6872,.4679;3.3233,.6114,2.4259;4.0462,-1.1358,-1.4053;-.3719,.8492,1.986;.78,.3064,3.199;.9394,1.9024,2.4988;.8523,-2.1076,-2.1233;.9141,-.5085,-2.841;2.3218,-1.5517,-2.9015;4.891,-.2908,.7549;.9699,1.7087,-2.0156;-.4629,2.7292,-2.0968;-5.1065,-.4141,.2039;-4.8137,-1.629,1.4712;-5.3851,-2.1334,-.1306;1.7709,4.1026,-1.09;2.5368,2.5873,-.5675;1.9628,3.7555,.6358; 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 Number of auxiliary basis functions 1211 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 914 ENuc 1732.7769093640 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 2.875e-06 Time for diagonalization 0.326 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.170 sec Total time needed 0.499 sec 8 8 8 8 7 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 1 258.16479999999984 AuxInfo=1/0/N:15,16,10,20,19,17,13,14,18,8,9,6,11,7,12,5,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s1;s2;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.4318,-1.6263,-.097;.4826,2.6937,-.2533;-1.9182,.7767,-1.5786;-2.6488,-.0297,1.2521;-.2703,-.1083,-.3344;-1.1112,-1.2869,-.1315;1.123,-.1506,-.0155;1.5806,.3115,1.2182;1.9987,-.6902,-.9675;-.5021,-2.2835,.8469;-.7847,.8642,-1.1226;-2.4701,-.8719,.4076;2.9496,.2512,1.4748;3.3568,-.7275,-.6769;.6744,.8699,2.2714;1.4932,-1.236,-2.2703;3.8313,-.2563,.5383;.1002,2.0559,-1.4421;-4.7564,-1.4264,.4022;1.7472,3.3101,-.3343;-1.264,-1.7955,-1.0878;-.321,-1.8423,1.8262;-1.1848,-3.1231,.975;.4351,-2.6872,.4679;3.3233,.6114,2.4259;4.0462,-1.1358,-1.4053;-.3719,.8492,1.986;.78,.3064,3.199;.9394,1.9024,2.4988;.8523,-2.1076,-2.1233;.9141,-.5085,-2.841;2.3218,-1.5517,-2.9015;4.891,-.2908,.7549;.9699,1.7087,-2.0156;-.4629,2.7292,-2.0968;-5.1065,-.4141,.2039;-4.8137,-1.629,1.4712;-5.3851,-2.1334,-.1306;1.7709,4.1026,-1.09;2.5368,2.5873,-.5675;1.9628,3.7555,.6358; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 258.16479999999984 AuxInfo=1/0/N:15,16,10,20,19,17,13,14,18,8,9,6,11,7,12,5,3,4,2,1/E:(1,2)(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3,14.3,15.3,17.1,18.1/rA:41nOOO1O1NCC3C3C3CC3C3C3C3CCC3CCCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s7;s7;s6;s3s5;s1s4s6;s8;s9;s8;s9;s13s14;s2s11;s1;s2;s6;s10;s10;s10;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:-3.4318,-1.6263,-.097;.4826,2.6937,-.2533;-1.9182,.7767,-1.5786;-2.6488,-.0297,1.2521;-.2703,-.1083,-.3344;-1.1112,-1.2869,-.1315;1.123,-.1506,-.0155;1.5806,.3115,1.2182;1.9987,-.6902,-.9675;-.5021,-2.2835,.8469;-.7847,.8642,-1.1226;-2.4701,-.8719,.4076;2.9496,.2512,1.4748;3.3568,-.7275,-.6769;.6744,.8699,2.2714;1.4932,-1.236,-2.2703;3.8313,-.2563,.5383;.1002,2.0559,-1.4421;-4.7564,-1.4264,.4022;1.7472,3.3101,-.3343;-1.264,-1.7955,-1.0878;-.321,-1.8423,1.8262;-1.1848,-3.1231,.975;.4351,-2.6872,.4679;3.3233,.6114,2.4259;4.0462,-1.1358,-1.4053;-.3719,.8492,1.986;.78,.3064,3.199;.9394,1.9024,2.4988;.8523,-2.1076,-2.1233;.9141,-.5085,-2.841;2.3218,-1.5517,-2.9015;4.891,-.2908,.7549;.9699,1.7087,-2.0156;-.4629,2.7292,-2.0968;-5.1065,-.4141,.2039;-4.8137,-1.629,1.4712;-5.3851,-2.1334,-.1306;1.7709,4.1026,-1.09;2.5368,2.5873,-.5675;1.9628,3.7555,.6358; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.5s) GEPOL surface points 1595 GEPOL Volume 2021.9872 GEPOL Surface-area 1005.4340 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.8s -940.00307964 1732.77690936 -2672.77998901 -4724.62417121 2051.84418220 -0.03802743 -1875.92340468 935.92032504 2.00436229 75.000143368269 75.000143368269 150.000286736539 -90.043185714046 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.8904 -523.7535 -523.2394 -522.9410 -393.6422 -283.4640 -282.7520 -281.2368 -281.1188 -280.8604 -280.7167 -280.5501 -280.1017 -280.0689 -279.6839 -279.5687 -279.5527 -279.5301 -279.4035 -279.1716 -33.7846 -32.2257 -31.6277 -31.2054 -29.3561 -26.6913 -25.0005 -24.6471 -23.8367 -23.3812 -22.9339 -22.1729 -21.5707 -21.1117 -20.5353 -19.8142 -18.8589 -18.7506 -17.9501 -17.3345 -17.1023 -16.8217 -16.4222 -16.1997 -16.0424 -15.8873 -15.6945 -15.3784 -14.9348 -14.7237 -14.3831 -14.2484 -14.2014 -13.8899 -13.6872 -13.6509 -13.6045 -13.4330 -13.2637 -13.0358 -13.0067 -12.6525 -12.5330 -12.3949 -12.2099 -11.9410 -11.8843 -11.7300 -11.2053 -10.6108 -10.2783 -10.0554 -9.6627 -9.1068 -8.8987 1.5365 1.6904 2.0638 2.4079 3.1917 3.7015 3.8432 4.1626 4.2276 4.3978 4.6137 4.7726 4.9039 4.9982 5.2211 5.2548 5.4766 5.5412 5.5635 5.7009 5.7628 5.8264 5.9685 6.0569 6.1264 6.3288 6.5394 6.6835 6.7209 7.0410 7.1112 7.2145 7.3834 7.5764 7.7593 7.9348 8.0170 8.1403 8.1774 8.4868 8.6374 8.7522 8.8235 9.0396 9.1063 9.3099 9.4042 9.4725 9.6947 10.0481 10.1250 10.3708 10.4305 10.5679 10.6936 10.7850 10.9679 11.0224 11.1832 11.3534 11.4874 11.6165 11.8269 11.9727 12.2163 12.2662 12.4017 12.4613 12.5729 12.5933 12.9131 12.9395 13.1467 13.2172 13.3244 13.3973 13.5820 13.6449 13.7293 13.8677 13.9569 14.0900 14.2809 14.3141 14.4892 14.5457 14.6828 14.7201 14.8090 14.9578 15.0244 15.2089 15.3011 15.4148 15.4584 15.6716 15.7672 15.8066 15.8910 16.1060 16.2464 16.2659 16.4812 16.6237 16.7245 16.7396 16.9877 17.0916 17.2722 17.3091 17.5805 17.7534 17.8005 18.0054 18.1060 18.2864 18.4271 18.6344 18.8635 19.0739 19.2828 19.4615 19.6647 19.8262 20.1378 20.3285 20.5616 20.8261 20.9120 21.1113 21.4962 21.7448 21.8528 22.0604 22.2004 22.3009 22.6292 22.7915 22.8947 22.9895 23.2375 23.4695 23.5873 23.8363 24.0270 24.2990 24.3916 24.5303 24.7043 24.8024 25.0466 25.2480 25.3437 25.7683 25.8690 26.2243 26.3057 26.3565 26.6436 26.7198 26.8691 26.9167 27.3103 27.5046 27.5882 27.6915 27.8193 28.0530 28.2490 28.4136 28.4536 28.8041 28.8637 29.0110 29.2922 29.4273 29.6763 29.8456 30.0281 30.0989 30.3735 30.4331 30.5560 30.6688 30.9237 31.0429 31.1447 31.2445 31.3308 31.4162 31.7102 31.9085 32.0868 32.1363 32.3979 32.6449 32.6696 32.7186 32.9251 33.0446 33.2590 33.4807 33.5633 33.8251 33.8837 34.0736 34.3750 34.5772 34.8501 34.9959 35.2152 35.3634 35.6532 35.8753 35.9717 35.9817 36.2794 36.6294 36.8025 36.9649 37.0577 37.2699 37.4353 37.4868 37.7608 37.8746 38.3977 38.4759 38.5906 38.7645 38.8387 39.0610 39.2727 39.3414 39.5648 39.6040 39.6770 39.9376 40.1271 40.2211 40.4768 40.6193 40.7706 41.0675 41.1396 41.3352 41.5380 41.6575 41.6912 41.7838 42.0962 42.1467 42.3271 42.5108 42.6524 42.7778 43.0819 43.4295 43.6529 43.7323 43.9275 44.0937 44.1802 44.2728 44.5542 44.6541 44.7907 44.8900 45.1288 45.2149 45.3144 45.5564 45.7805 46.0817 46.2609 46.3183 46.3993 46.7368 46.8232 47.3297 47.5203 47.7091 47.8934 48.1968 48.3822 48.5523 48.6479 48.9651 49.2466 49.3462 49.5592 49.6811 49.8499 50.0650 50.2312 50.6011 50.9069 51.1193 51.6169 52.0109 52.1911 52.3137 52.5953 53.1109 53.4000 53.7840 53.8412 53.9940 54.4659 54.7022 54.9595 55.2477 55.4263 55.6310 56.1753 56.3345 56.3745 56.7686 57.1603 57.3749 57.4618 57.7270 58.1876 58.2165 58.9763 59.1669 59.5788 60.0451 60.4371 60.4969 60.8500 61.0737 61.1200 61.2739 61.7453 62.1346 62.2195 62.3002 62.6244 62.9965 63.3600 63.6892 64.1236 64.3888 64.6372 65.2521 65.4111 65.7858 66.1234 66.5471 66.7762 67.0702 67.5194 67.5828 68.1326 68.3207 68.7772 69.0899 69.5968 69.7565 69.9290 70.6123 70.8256 71.0420 71.2386 71.5440 72.2150 72.3004 72.5499 72.6698 72.9582 73.3392 73.4260 73.7344 74.0218 74.4404 74.5145 74.7867 74.9940 75.4206 75.6952 75.7182 75.9717 76.4767 76.6332 76.7281 76.8845 77.1103 77.3015 77.4328 77.6842 77.8635 78.1397 78.3810 78.5473 78.6470 78.8914 79.1380 79.2836 79.4447 79.4962 79.7626 79.8808 80.0104 80.0702 80.1844 80.4817 80.8056 80.8650 80.9475 81.0646 81.4164 81.4809 81.6898 81.9222 81.9482 82.0977 82.3028 82.4097 82.6177 82.7175 82.9833 83.2462 83.2833 83.3084 83.4098 83.6101 83.8957 84.0074 84.1145 84.3054 84.4970 84.6077 84.8971 85.0303 85.2483 85.3621 85.6119 85.6336 85.7512 86.0699 86.1400 86.2616 86.5940 86.7631 86.9051 87.0592 87.3576 87.4366 87.6287 87.7332 87.9229 88.0880 88.1954 88.3328 88.6217 88.8214 89.0485 89.1825 89.2133 89.3650 89.5837 89.7127 90.0374 90.1749 90.2840 90.5135 90.7954 90.9999 91.1162 91.3843 91.6402 91.8512 91.8933 92.1198 92.3660 92.6165 92.7260 92.8791 92.9826 93.1888 93.2343 93.6008 93.6453 93.6865 93.9424 94.0386 94.4212 94.5403 94.7486 94.8485 95.1220 95.2580 95.3367 95.6507 95.9708 96.0796 96.2246 96.3586 96.5361 96.6604 96.7662 96.9772 97.0565 97.1167 97.3566 97.5271 97.6767 97.9906 98.0925 98.1441 98.2104 98.3459 98.4411 98.6372 98.6754 99.0242 99.2051 99.4024 99.5043 99.5719 99.8744 99.9399 100.1014 100.4443 100.5750 100.6553 100.9960 101.1704 101.3545 101.3903 101.5013 101.6775 102.0348 102.3286 102.5788 102.6572 102.8761 102.9458 103.0641 103.2760 103.7183 103.8342 104.1877 104.3812 104.6940 104.7799 104.9083 105.1397 105.2827 105.4283 105.9269 106.0521 106.1487 106.4708 106.6503 106.8305 107.1044 107.2031 107.3398 107.5578 107.8375 107.9247 108.1228 108.7000 108.8035 109.0069 109.2478 109.3397 109.6183 109.8666 110.1704 110.3052 110.4926 110.5523 110.9620 111.1624 111.4512 111.6073 111.7514 112.0444 112.0553 112.2160 112.4752 112.5940 112.7688 113.0383 113.1801 113.3764 113.4920 113.7423 113.8561 113.8694 114.1469 114.2423 114.3719 114.7337 114.7549 114.9839 115.2576 115.4405 115.5802 115.9239 116.0371 116.3212 116.4817 116.7192 116.8255 116.8712 117.0126 117.0712 117.2048 117.5255 117.7512 117.9509 118.0508 118.1768 118.4328 118.6096 118.7063 119.0633 119.3036 119.5844 119.7316 119.8134 120.0372 120.1792 120.2531 120.3788 120.5448 120.9640 121.3240 121.5032 121.5787 121.7822 122.0531 122.2211 122.6364 123.3005 123.4066 123.6822 124.3590 124.4951 124.9693 125.3440 125.5400 125.7876 125.9216 126.1049 126.3278 126.3858 126.5408 126.8666 127.0485 127.3865 127.6946 127.9100 128.2231 128.3473 128.6434 129.1349 129.4799 129.9165 130.0374 130.3263 130.8278 131.1082 131.2813 131.6569 132.0533 132.2816 132.3877 132.5603 132.9904 133.1740 133.4826 133.5971 134.0357 134.0814 134.5984 134.9105 135.4384 135.5499 135.6551 136.1043 136.5931 136.8953 137.2347 137.4767 137.8077 138.1879 138.5188 138.8096 138.9269 139.1361 139.3220 139.6016 139.8700 140.1202 140.7552 141.0139 141.5415 141.5760 141.6577 142.0614 142.0936 142.3520 143.2359 143.4597 143.8067 144.1645 144.3171 144.5313 144.5726 144.8647 145.1692 145.4054 145.5826 145.9176 146.0391 146.2392 146.5272 146.6916 146.9416 147.1215 147.3147 147.3919 147.9880 148.0512 148.4271 148.5632 148.9178 149.0288 149.3454 149.5371 149.6998 150.0656 150.2673 150.3619 150.6501 150.8297 151.0062 151.2792 151.7143 152.0815 152.4006 152.7084 152.7972 153.0259 153.2251 153.7223 154.0873 154.2943 154.3961 154.7054 154.9529 155.0857 155.5087 155.6149 156.1836 156.5494 157.0206 157.1283 157.5177 157.6201 157.6732 158.1535 158.4255 158.8338 159.2176 159.3547 159.6434 160.4508 161.1475 161.4723 162.1632 162.6901 164.3357 164.7000 165.5101 166.7884 166.9358 167.9211 168.3676 168.7820 169.4909 171.0109 171.5553 171.9366 172.6090 174.5449 175.0475 175.5071 176.5577 177.4084 177.8148 178.8319 179.3379 181.2488 182.0409 183.5110 185.2703 185.9355 186.9976 188.1256 188.7472 189.1842 190.7459 191.0822 192.7625 194.7533 195.0724 196.8509 198.2816 199.0593 201.6001 203.8280 205.8525 206.2824 624.0385 633.5803 633.8720 635.0650 636.5567 637.4881 639.2015 640.7247 644.6951 645.4849 646.3131 648.8439 649.2667 650.9974 658.4734 909.0124 1199.3201 1200.8466 1208.0981 1208.4600 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 O O O O N 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 -0.286105 -0.361940 -0.518589 -0.468765 0.016220 0.054156 0.204153 -0.166562 -0.274864 -0.271695 0.319908 0.420569 -0.066362 -0.043574 -0.309076 -0.240477 -0.197304 -0.010813 -0.123755 -0.105455 0.102501 0.115559 0.120388 0.113271 0.136495 0.140596 0.093501 0.123091 0.106657 0.107475 0.098589 0.103239 0.160435 0.118376 0.102331 0.117199 0.117725 0.131818 0.121589 0.085213 0.114282 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 O O O O N 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 8.2861 8.3619 8.5186 8.4688 6.9838 5.9458 5.7958 6.1666 6.2749 6.2717 5.6801 5.5794 6.0664 6.0436 6.3091 6.2405 6.1973 6.0108 6.1238 6.1055 0.8975 0.8844 0.8796 0.8867 0.8635 0.8594 0.9065 0.8769 0.8933 0.8925 0.9014 0.8968 0.8396 0.8816 0.8977 0.8828 0.8823 0.8682 0.8784 0.9148 0.8857 8.0000 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 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 -0.2861 -0.3619 -0.5186 -0.4688 0.0162 0.0542 0.2042 -0.1666 -0.2749 -0.2717 0.3199 0.4206 -0.0664 -0.0436 -0.3091 -0.2405 -0.1973 -0.0108 -0.1238 -0.1055 0.1025 0.1156 0.1204 0.1133 0.1365 0.1406 0.0935 0.1231 0.1067 0.1075 0.0986 0.1032 0.1604 0.1184 0.1023 0.1172 0.1177 0.1318 0.1216 0.0852 0.1143 2.1364 1.9181 1.9924 2.0281 2.9653 3.8070 3.2387 3.7945 3.9436 3.9442 4.0677 4.1331 3.8038 3.7743 3.9212 3.9550 3.9417 3.9876 3.8610 3.8826 1.0338 0.9950 1.0104 0.9983 0.9985 1.0005 1.0372 0.9941 1.0006 0.9937 1.0003 1.0052 0.9888 0.9805 1.0193 0.9933 0.9931 0.9945 0.9928 0.9864 0.9908 2.1364 1.9181 1.9924 2.0281 2.9653 3.8070 3.2387 3.7945 3.9436 3.9442 4.0677 4.1331 3.8038 3.7743 3.9212 3.9550 3.9417 3.9876 3.8610 3.8826 1.0338 0.9950 1.0104 0.9983 0.9985 1.0005 1.0372 0.9941 1.0006 0.9937 1.0003 1.0052 0.9888 0.9805 1.0193 0.9933 0.9931 0.9945 0.9928 0.9864 0.9908 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.2294 0.8657 0.9779 0.9114 1.8226 1.8835 0.9017 0.8304 1.2487 0.9363 0.9247 1.0018 1.2858 1.2896 0.1068 1.3825 0.9637 1.4021 1.0114 0.9792 0.9827 0.9799 0.9843 1.4216 0.9995 1.3986 0.9823 1.0096 0.9903 0.9800 0.9868 0.9851 0.9872 0.9887 0.9945 0.9735 0.9783 0.9813 0.9789 0.9850 0.9749 0.9822 0 11 0 18 1 17 1 19 2 10 3 11 4 5 4 6 4 10 5 9 5 11 5 20 6 7 6 8 7 8 7 12 7 14 8 13 8 15 9 21 9 22 9 23 10 17 12 16 12 24 13 16 13 25 14 26 14 27 14 28 15 29 15 30 15 31 16 32 17 33 17 34 18 35 18 36 18 37 19 38 19 39 19 40 -0.024640803 -940.027720445150 6.74306 -4.64749 2.09556 -1.42180 0.17668 -1.24512 1.07743 -1.34556 -0.26812 2.45227 6.23317