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 O O N 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 2 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 4 250.18739999999985 AuxInfo=1/0/N:10,11,18,20,19,16,17,14,13,15,8,4,9,6,5,7,12,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:39nOO1NCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3;;s5s6;s7;s4;s4;s2s3s7;s5;s6;s7;s13s14;s9;s9;s15;s17s19;s4;s8;s3;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:-4.1182,.1305,-.7108;2.0211,-2.1654,.2087;.596,-.4022,-.0474;-4.025,1.551,-.8664;-3.0353,-.6195,-.4431;-.6678,-1.0011,-.1056;2.9348,.0268,.1339;-1.7352,-.1357,-.3712;3.2132,.7547,1.2947;-5.2744,1.9699,-1.613;-3.9114,2.2387,.482;1.8149,-.9697,.1073;-3.2718,-1.9826,-.2447;-.8997,-2.3586,.09;3.7219,.1673,-1.0033;-2.2085,-2.8227,.0152;4.2911,1.6363,1.2679;2.3854,.601,2.5373;4.7847,1.0576,-1.012;5.0667,1.7943,.1288;-3.1539,1.7951,-1.4848;-1.5211,.9147,-.5223;.5981,.6001,-.1695;-5.2637,3.0466,-1.7825;-5.3386,1.4822,-2.5862;-6.1756,1.7293,-1.0461;-3.834,3.3174,.3407;-3.0327,1.9227,1.0449;-4.7931,2.0431,1.0947;-4.2821,-2.367,-.3004;-.0999,-3.0489,.2976;3.4981,-.413,-1.89;-2.3961,-3.8778,.1675;4.5295,2.2064,2.1578;2.1929,-.4461,2.7752;2.8897,1.042,3.3963;1.4164,1.0954,2.444;5.3895,1.1702,-1.9021;5.8963,2.4896,.1364; 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 1189 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 886 ENuc 1453.2981913958 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 5.788e-06 Time for diagonalization 0.282 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.164 sec Total time needed 0.450 sec 8 8 7 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 1 250.18739999999985 AuxInfo=1/0/N:10,11,18,20,19,16,17,14,13,15,8,4,9,6,5,7,12,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:39nOO1NCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3;;s5s6;s7;s4;s4;s2s3s7;s5;s6;s7;s13s14;s9;s9;s15;s17s19;s4;s8;s3;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:-4.1182,.1305,-.7108;2.0211,-2.1654,.2087;.596,-.4022,-.0474;-4.025,1.551,-.8664;-3.0353,-.6195,-.4431;-.6678,-1.0011,-.1056;2.9348,.0268,.1339;-1.7352,-.1357,-.3712;3.2132,.7547,1.2947;-5.2744,1.9699,-1.613;-3.9114,2.2387,.482;1.8149,-.9697,.1073;-3.2718,-1.9826,-.2447;-.8997,-2.3586,.09;3.7219,.1673,-1.0033;-2.2085,-2.8227,.0152;4.2911,1.6363,1.2679;2.3854,.601,2.5373;4.7847,1.0576,-1.012;5.0667,1.7943,.1288;-3.1539,1.7951,-1.4848;-1.5211,.9147,-.5223;.5981,.6001,-.1695;-5.2637,3.0466,-1.7825;-5.3386,1.4822,-2.5862;-6.1756,1.7293,-1.0461;-3.834,3.3174,.3407;-3.0327,1.9227,1.0449;-4.7931,2.0431,1.0947;-4.2821,-2.367,-.3004;-.0999,-3.0489,.2976;3.4981,-.413,-1.89;-2.3961,-3.8778,.1675;4.5295,2.2064,2.1578;2.1929,-.4461,2.7752;2.8897,1.042,3.3963;1.4164,1.0954,2.444;5.3895,1.1702,-1.9021;5.8963,2.4896,.1364; 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 "1-OCTANOL" 250.18739999999985 AuxInfo=1/0/N:10,11,18,20,19,16,17,14,13,15,8,4,9,6,5,7,12,3,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:39nOO1NCC3C3C3C3C3CCC3C3C3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3;;s5s6;s7;s4;s4;s2s3s7;s5;s6;s7;s13s14;s9;s9;s15;s17s19;s4;s8;s3;s10;s10;s10;s11;s11;s11;s13;s14;s15;s16;s17;s18;s18;s18;s19;s20;/rC:-4.1182,.1305,-.7108;2.0211,-2.1654,.2087;.596,-.4022,-.0474;-4.025,1.551,-.8664;-3.0353,-.6195,-.4431;-.6678,-1.0011,-.1056;2.9348,.0268,.1339;-1.7352,-.1357,-.3712;3.2132,.7547,1.2947;-5.2744,1.9699,-1.613;-3.9114,2.2387,.482;1.8149,-.9697,.1073;-3.2718,-1.9826,-.2447;-.8997,-2.3586,.09;3.7219,.1673,-1.0033;-2.2085,-2.8227,.0152;4.2911,1.6363,1.2679;2.3854,.601,2.5373;4.7847,1.0576,-1.012;5.0667,1.7943,.1288;-3.1539,1.7951,-1.4848;-1.5211,.9147,-.5223;.5981,.6001,-.1695;-5.2637,3.0466,-1.7825;-5.3386,1.4822,-2.5862;-6.1756,1.7293,-1.0461;-3.834,3.3174,.3407;-3.0327,1.9227,1.0449;-4.7931,2.0431,1.0947;-4.2821,-2.367,-.3004;-.0999,-3.0489,.2976;3.4981,-.413,-1.89;-2.3961,-3.8778,.1675;4.5295,2.2064,2.1578;2.1929,-.4461,2.7752;2.8897,1.042,3.3963;1.4164,1.0954,2.444;5.3895,1.1702,-1.9021;5.8963,2.4896,.1364; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.3s) GEPOL surface points 1599 GEPOL Volume 1995.2783 GEPOL Surface-area 1098.5398 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.6s -864.56402187 1453.29819140 -2317.86221327 -4058.35440079 1740.49218753 -0.02904395 -1725.27183595 860.70781408 2.00448028 71.999900978432 71.999900978432 143.999801956863 -84.968752930887 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.1852 -522.8942 -393.6609 -282.8945 -281.5314 -281.2224 -281.2164 -280.2379 -280.0904 -279.8983 -279.7736 -279.7720 -279.7177 -279.7030 -279.6962 -279.4693 -279.4544 -279.4070 -279.2016 -279.1897 -32.3899 -32.0302 -29.1948 -26.9723 -26.4840 -24.8818 -24.4506 -24.1027 -23.5568 -23.1293 -21.9255 -21.8801 -20.9353 -20.4289 -19.6315 -19.2095 -19.1515 -18.0954 -17.7897 -17.3145 -16.3281 -16.2522 -15.9340 -15.7732 -15.5932 -15.3594 -14.9158 -14.6451 -14.4603 -14.2974 -14.2651 -14.1015 -13.8860 -13.5127 -13.3102 -13.1421 -13.1194 -12.8957 -12.7574 -12.6352 -12.5006 -12.1743 -11.9975 -11.9065 -11.7027 -11.3605 -10.8448 -10.1517 -9.3693 -9.1478 -8.8831 -8.2675 1.1933 1.5390 1.7031 1.9542 3.0505 3.3160 3.6335 3.9517 4.1691 4.3005 4.4598 4.5475 4.6928 4.9362 5.0755 5.1284 5.3004 5.4337 5.5924 5.6336 5.7814 5.9445 6.0453 6.2698 6.2967 6.4957 6.5984 6.6101 6.6875 6.7564 6.8818 7.0402 7.2219 7.4234 7.4926 7.5119 7.7344 8.0262 8.0682 8.2218 8.3105 8.4507 8.5628 8.6506 8.8927 9.0220 9.1181 9.1731 9.4206 9.6877 9.8628 9.9104 10.0269 10.1365 10.2278 10.4512 10.5662 10.6883 10.8113 10.8822 11.0897 11.2333 11.3566 11.4661 11.4969 11.6602 11.8466 12.0700 12.1408 12.2285 12.3901 12.4871 12.5602 12.6299 12.7017 12.9854 13.1312 13.2433 13.3794 13.4995 13.5863 13.8082 13.8930 14.0092 14.0857 14.2261 14.3714 14.3781 14.4924 14.5681 14.7128 14.8891 14.9059 15.0611 15.2018 15.2591 15.3741 15.4722 15.4930 15.7762 15.9108 15.9370 16.1103 16.3042 16.3312 16.3560 16.4775 16.6957 16.8411 16.9583 17.1915 17.2704 17.5440 17.7123 17.9872 18.1610 18.4837 18.6415 18.7903 19.0439 19.3524 19.4114 19.5532 19.6018 19.7637 19.8216 19.9092 20.2453 20.5174 20.6803 20.8087 20.8246 21.1737 21.2157 21.4100 21.5093 21.7509 21.7638 22.0303 22.1847 22.2812 22.7646 22.8249 22.9312 23.0964 23.2809 23.3567 23.5604 23.6238 23.8043 24.1176 24.2735 24.3530 24.6771 24.7583 24.9044 25.1292 25.3055 25.4746 25.5907 25.7285 25.9090 26.0927 26.2723 26.4013 26.7923 27.0727 27.2631 27.3117 27.5326 27.6719 27.8491 28.1726 28.4022 28.4208 28.5226 28.7026 28.7774 28.8528 29.1771 29.2551 29.3668 29.5452 29.7594 29.8940 29.9789 30.1014 30.1455 30.4421 30.4729 30.5950 30.9419 31.2038 31.2727 31.4260 31.8521 31.9018 32.1005 32.2303 32.6133 32.7661 32.8755 33.1325 33.1695 33.5316 33.6678 33.8849 34.0044 34.2370 34.2677 34.3412 34.6973 34.9282 35.1743 35.2076 35.3867 35.5928 35.7310 36.0523 36.3041 36.5163 36.5791 36.8482 36.9389 37.1124 37.2895 37.4937 37.6466 37.7049 38.1730 38.3054 38.4710 38.6377 38.7257 38.8213 38.9157 39.1824 39.3633 39.5693 39.6286 39.7041 39.9173 40.1164 40.2438 40.5871 40.7098 40.8376 41.1244 41.2075 41.2904 41.5144 41.9249 41.9541 42.0155 42.0866 42.3273 42.3889 42.4833 42.5503 42.9639 43.0468 43.1847 43.4019 43.4788 43.7185 43.8473 43.9001 44.0533 44.2574 44.3320 44.7889 44.9153 45.0868 45.1753 45.3689 45.4591 45.7124 45.8406 46.0311 46.0739 46.3502 46.6301 46.9485 46.9688 47.3197 47.6559 47.7199 48.0331 48.1698 48.1904 48.4634 48.7681 48.9361 49.1155 49.2579 49.3553 49.6326 49.6427 49.7801 50.1156 50.1971 50.6957 50.7312 51.1119 51.8085 51.9009 52.3697 52.9762 53.0646 53.3531 54.1602 54.2815 54.8139 55.3007 55.6054 55.7873 56.0801 56.3710 56.5506 56.7809 57.1125 57.3996 57.5122 57.6613 58.0313 58.2036 58.3946 58.7687 59.1103 59.1618 59.5908 60.1017 60.1994 60.6512 60.6584 61.0545 61.7450 62.1101 62.4351 62.9019 62.9599 63.3403 63.5337 64.0223 64.1630 64.4451 64.5885 64.8149 65.1789 65.2825 65.6417 66.2288 66.6860 66.9798 67.0716 67.1883 67.8365 67.8976 68.4417 68.5658 68.9506 69.2209 69.5211 69.8823 70.0789 70.4593 70.8705 71.3025 71.6479 71.7187 72.0170 72.5131 72.6102 72.8975 73.1567 73.5408 73.9674 74.3886 74.6236 74.9720 75.3635 75.5104 75.7304 75.9530 76.0932 76.4900 76.6607 76.8172 77.0378 77.2056 77.6588 77.8260 77.9803 78.1351 78.3527 78.5270 78.7301 78.9113 78.9722 79.1702 79.2540 79.3716 79.5694 79.6828 79.7271 79.9918 80.1066 80.3589 80.7098 80.9084 80.9954 81.3903 81.4266 81.5365 81.7391 81.7904 82.0079 82.2415 82.2684 82.3603 82.6997 82.7770 83.0004 83.2516 83.3388 83.5150 83.6403 83.8573 83.9704 84.0073 84.3389 84.4004 84.6364 84.7668 84.9667 85.0017 85.1799 85.2656 85.5618 85.5720 85.7826 85.8961 86.0482 86.2817 86.3893 86.5314 86.5478 86.9568 87.1214 87.3368 87.4727 87.7177 87.8521 88.0028 88.1167 88.3113 88.4772 88.5911 88.8369 88.9750 89.0077 89.0671 89.3036 89.3798 89.5513 89.8247 89.9866 90.1771 90.3550 90.5080 90.7217 90.8875 91.1956 91.3621 91.4818 91.5612 91.6639 91.8531 92.2413 92.4606 92.6583 92.6591 92.7435 92.9972 93.2187 93.4468 93.5801 93.7450 93.8920 94.0017 94.1975 94.3042 94.5288 94.5390 94.7143 94.7462 94.8830 95.0486 95.2092 95.3882 95.4663 95.7825 95.9302 96.2124 96.3257 96.5333 96.6580 97.0465 97.1513 97.3156 97.3942 97.7336 97.9313 98.0149 98.1956 98.3039 98.4697 98.5404 98.6403 98.7805 99.1664 99.2308 99.4254 99.5829 99.8472 99.9162 100.3860 100.4976 100.6745 100.7242 100.9406 101.0518 101.3249 101.5007 101.9193 102.3871 102.5888 102.7781 103.0841 103.1908 103.4121 103.4314 103.7636 104.1041 104.2095 104.5996 105.0833 105.2194 105.5061 105.5974 105.6948 105.7474 105.7580 105.9311 106.1267 106.3192 106.4832 106.7289 107.0136 107.0846 107.2526 107.3827 107.6135 107.7592 107.7980 107.9726 108.1534 108.2984 108.4376 108.5630 108.7685 108.8438 109.1892 109.3063 109.6906 109.9053 110.4158 110.5109 110.6948 110.9404 111.0977 111.3846 111.6294 111.8647 111.9590 112.0428 112.5082 112.7860 112.9520 113.1221 113.3048 113.3768 113.4883 113.7675 113.9058 114.1528 114.2712 114.5821 114.7058 114.8160 114.8896 115.0861 115.2168 115.7362 115.8774 115.9648 116.3148 116.4097 116.5419 116.7287 116.8544 117.0187 117.0420 117.2820 117.5253 117.7122 117.8714 117.9807 118.0752 118.2442 118.3136 118.5554 118.6845 118.8516 119.1207 119.3025 119.4527 120.0002 120.1345 120.2648 120.3529 120.4878 120.7207 121.0710 121.2822 121.6424 121.6722 122.1126 122.3824 122.5644 122.6451 123.3282 123.8338 124.2138 124.4215 124.7860 125.0288 125.4844 125.7006 125.9287 126.2518 126.5642 126.7269 127.0529 127.3785 127.6125 127.9067 128.2831 128.5102 128.8869 129.0059 129.4412 129.6949 129.8287 129.9478 130.2758 130.5473 130.8474 131.0719 131.1923 131.4508 131.9382 132.1088 132.3373 132.5140 132.7447 132.8972 133.0167 133.2218 133.5014 133.6320 133.9355 134.2299 134.2973 134.7906 135.0168 135.3422 135.5275 135.5929 135.8349 136.6169 136.8531 137.1827 137.5139 137.8015 138.2350 138.7369 139.3566 139.7554 140.0644 141.1512 141.2543 141.5670 142.0944 142.3741 142.4398 142.8937 143.1599 143.5908 143.7596 144.3716 144.9138 145.1320 145.2143 145.3742 145.7281 145.8492 146.0761 146.2687 146.3820 146.5678 147.4919 147.5828 147.8055 147.9438 148.3078 148.4559 148.6868 148.8115 149.0663 149.3536 149.4853 149.9342 150.0868 150.2748 150.4970 151.2725 151.6235 151.7682 152.0006 152.4196 152.5342 153.0493 153.4213 153.8144 153.9605 154.2926 154.4974 154.6661 155.8090 155.8906 156.1771 156.5394 157.3691 157.4272 157.8351 158.0324 158.2166 158.6768 159.1684 159.6286 160.2649 160.6502 161.5295 163.5513 163.9279 164.2208 165.1487 165.5225 166.5741 167.7613 168.7072 169.3569 171.0138 171.5119 173.0336 174.1835 177.4351 177.8567 179.2862 180.9154 182.5687 183.4360 184.9203 186.5423 188.4388 188.7904 190.2544 193.6559 194.2132 196.6972 198.5650 203.7181 208.0893 614.4612 621.9821 631.9238 632.2419 632.6149 634.4183 635.1984 635.7812 636.3142 636.8124 637.1822 645.1111 645.9182 648.0810 648.4015 656.6581 658.8804 904.6787 1199.5325 1216.5176 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 O O N 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 -0.330202 -0.481910 -0.119291 0.154403 0.319176 0.111572 -0.011271 -0.200939 -0.074079 -0.257452 -0.261519 0.421295 -0.286360 -0.269886 -0.164864 -0.117623 -0.124253 -0.249357 -0.185640 -0.149891 0.066783 0.118458 0.174715 0.089658 0.097015 0.089997 0.096789 0.095138 0.090616 0.137620 0.155304 0.144351 0.154761 0.139401 0.108749 0.094712 0.105909 0.158394 0.159721 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 O O N 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 8.3302 8.4819 7.1193 5.8456 5.6808 5.8884 6.0113 6.2009 6.0741 6.2575 6.2615 5.5787 6.2864 6.2699 6.1649 6.1176 6.1243 6.2494 6.1856 6.1499 0.9332 0.8815 0.8253 0.9103 0.9030 0.9100 0.9032 0.9049 0.9094 0.8624 0.8447 0.8556 0.8452 0.8606 0.8913 0.9053 0.8941 0.8416 0.8403 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 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 -0.3302 -0.4819 -0.1193 0.1544 0.3192 0.1116 -0.0113 -0.2009 -0.0741 -0.2575 -0.2615 0.4213 -0.2864 -0.2699 -0.1649 -0.1176 -0.1243 -0.2494 -0.1856 -0.1499 0.0668 0.1185 0.1747 0.0897 0.0970 0.0900 0.0968 0.0951 0.0906 0.1376 0.1553 0.1444 0.1548 0.1394 0.1087 0.0947 0.1059 0.1584 0.1597 2.0932 2.0142 3.2449 3.8260 3.8213 3.9113 3.6364 3.8353 3.8006 3.9255 3.9005 3.9867 4.0095 3.9698 3.9609 3.9414 3.8860 3.9310 3.9142 3.8982 0.9998 1.0229 1.0042 1.0054 1.0083 1.0077 1.0070 1.0050 1.0079 1.0128 1.0377 1.0065 0.9908 1.0001 1.0005 1.0055 0.9953 0.9916 0.9890 2.0932 2.0142 3.2449 3.8260 3.8213 3.9113 3.6364 3.8353 3.8006 3.9255 3.9005 3.9867 4.0095 3.9698 3.9609 3.9414 3.8860 3.9310 3.9142 3.8982 0.9998 1.0229 1.0042 1.0054 1.0083 1.0077 1.0070 1.0050 1.0079 1.0128 1.0377 1.0065 0.9908 1.0001 1.0005 1.0055 0.9953 0.9916 0.9890 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8697 1.1052 1.8848 1.0466 1.1925 0.9565 0.9519 0.9571 0.9963 1.3636 1.3232 1.3370 1.4123 1.3469 0.9113 1.3890 0.9469 1.4235 0.9453 0.9876 0.9961 0.9890 0.9865 0.9868 0.9850 1.4861 0.9930 1.4219 0.9534 1.4428 0.9860 0.9830 1.4197 0.9856 0.9953 0.9901 0.9810 1.4086 0.9821 0.9796 0 3 0 4 1 11 2 5 2 11 2 22 3 9 3 10 3 20 4 7 4 12 5 7 5 13 6 8 6 11 6 14 7 21 8 16 8 17 9 23 9 24 9 25 10 26 10 27 10 28 12 15 12 29 13 15 13 30 14 18 14 31 15 32 16 19 16 33 17 34 17 35 17 36 18 19 18 37 19 38 -0.016264415 -864.580286285785 -12.63811 12.21188 -0.42623 13.79107 -10.96727 2.82379 2.14432 -2.22458 -0.08027 2.85691 7.26169