Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 1 2 2 2 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 351.2203095999998 AuxInfo=1/0/N:24,23,21,22,20,18,19,17,15,14,13,16,3,4,2,12,11,10,9,8,5,6,7,1/E:(3,4)(6,7)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,21.1,22.1/rA:32nSFFFO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s1;;;s1;s8;;;s1s10s11;s8s11;s9;s7s8s12;s2s14;s3s15;s4s15;s12s17;s18;s19;s21s22;s7;s9;s20;s21;s22;s23;s24;s24;s24;/rC:1.0108,1.835,-.1058;-3.2456,-.3867,-3.1333;4.3146,1.1686,.6838;1.09,-1.6894,-1.1086;1.3683,1.8705,1.2929;.8685,3.0318,-.9023;-3.2494,-.5119,2.2221;-2.2726,.0388,.2794;2.0936,.8769,-.8795;-1.1936,.597,.8366;-1.0799,.7224,-1.4226;-4.3136,-1.0255,.2483;-.5394,.9774,-.2277;-2.1961,.1171,-1.0844;2.6804,-.2253,-.2316;-3.3372,-.5314,.9224;-3.2735,-.4325,-1.8059;3.8191,-.0586,.5485;2.1856,-1.5171,-.3673;-4.2945,-.9836,-1.1076;4.4465,-1.1194,1.1683;2.791,-2.6065,.222;3.9241,-2.3923,.993;-4.3402,-1.0665,2.9666;2.0099,.8548,-1.8922;-5.1453,-1.4161,-1.6192;5.3313,-.9543,1.7681;2.3828,-3.5987,.0843;4.4097,-3.2345,1.4667;-4.0712,-.94,4.0107;-4.4674,-2.1254,2.7448;-5.2665,-.5323,2.7584; 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 1266 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 867 ENuc 2344.3009425451 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 1.145e-05 Time for diagonalization 0.305 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.160 sec Total time needed 0.469 sec 16 9 9 9 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 351.2203095999998 AuxInfo=1/0/N:24,23,21,22,20,18,19,17,15,14,13,16,3,4,2,12,11,10,9,8,5,6,7,1/E:(3,4)(6,7)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,21.1,22.1/rA:32nSFFFO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s1;;;s1;s8;;;s1s10s11;s8s11;s9;s7s8s12;s2s14;s3s15;s4s15;s12s17;s18;s19;s21s22;s7;s9;s20;s21;s22;s23;s24;s24;s24;/rC:1.0108,1.835,-.1058;-3.2456,-.3867,-3.1333;4.3146,1.1686,.6838;1.09,-1.6894,-1.1086;1.3683,1.8705,1.2929;.8685,3.0318,-.9023;-3.2494,-.5119,2.2221;-2.2726,.0388,.2794;2.0936,.8769,-.8795;-1.1936,.597,.8366;-1.0799,.7224,-1.4226;-4.3136,-1.0255,.2483;-.5394,.9774,-.2277;-2.1961,.1171,-1.0844;2.6804,-.2253,-.2316;-3.3372,-.5314,.9224;-3.2735,-.4325,-1.8059;3.8191,-.0586,.5485;2.1856,-1.5171,-.3673;-4.2945,-.9836,-1.1076;4.4465,-1.1194,1.1683;2.791,-2.6065,.222;3.9241,-2.3923,.993;-4.3402,-1.0665,2.9666;2.0098,.8548,-1.8922;-5.1453,-1.4161,-1.6192;5.3313,-.9543,1.7681;2.3828,-3.5987,.0843;4.4097,-3.2345,1.4667;-4.0712,-.94,4.0107;-4.4674,-2.1254,2.7448;-5.2665,-.5323,2.7584; 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" 351.2203095999998 AuxInfo=1/0/N:24,23,21,22,20,18,19,17,15,14,13,16,3,4,2,12,11,10,9,8,5,6,7,1/E:(3,4)(6,7)(13,14)(21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2,18.2,21.1,22.1/rA:32nSFFFO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s1;s1;;;s1;s8;;;s1s10s11;s8s11;s9;s7s8s12;s2s14;s3s15;s4s15;s12s17;s18;s19;s21s22;s7;s9;s20;s21;s22;s23;s24;s24;s24;/rC:1.0108,1.835,-.1058;-3.2456,-.3867,-3.1333;4.3146,1.1686,.6838;1.09,-1.6894,-1.1086;1.3683,1.8705,1.2929;.8685,3.0318,-.9023;-3.2494,-.5119,2.2221;-2.2726,.0388,.2794;2.0936,.8769,-.8795;-1.1936,.597,.8366;-1.0799,.7224,-1.4226;-4.3136,-1.0255,.2483;-.5394,.9774,-.2277;-2.1961,.1171,-1.0844;2.6804,-.2253,-.2316;-3.3372,-.5314,.9224;-3.2735,-.4325,-1.8059;3.8191,-.0586,.5485;2.1856,-1.5171,-.3673;-4.2945,-.9836,-1.1076;4.4465,-1.1194,1.1683;2.791,-2.6065,.222;3.9241,-2.3923,.993;-4.3402,-1.0665,2.9666;2.0099,.8548,-1.8922;-5.1453,-1.4161,-1.6192;5.3313,-.9543,1.7681;2.3828,-3.5987,.0843;4.4097,-3.2345,1.4667;-4.0712,-.94,4.0107;-4.4674,-2.1254,2.7448;-5.2665,-.5323,2.7584; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F O N C H 2.4900 1.7300 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 1825 GEPOL Volume 2096.7484 GEPOL Surface-area 1132.0286 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1659.35535387 2344.30094255 -4003.65629641 -6940.45043776 2936.79414135 -0.03894903 -3313.20470330 1653.84934943 2.00332921 91.000024131524 91.000024131524 182.000048263048 -131.105302839684 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.7136 -675.4520 -675.2987 -675.1961 -525.3376 -523.8839 -523.8578 -396.2040 -394.2402 -394.0350 -393.2114 -393.1218 -284.2359 -282.8005 -282.7193 -282.6074 -282.5755 -282.5257 -281.4769 -281.4739 -281.1555 -280.3481 -280.0916 -280.0713 -224.3436 -168.6831 -168.6439 -168.6092 -37.3892 -37.2391 -37.1638 -34.7926 -34.3489 -33.5925 -31.3107 -30.2531 -29.4757 -29.0325 -27.2763 -27.1179 -25.3096 -24.2793 -24.0669 -23.5559 -22.8039 -22.0607 -21.0205 -20.7384 -20.6429 -19.9863 -19.4764 -18.7680 -18.5425 -18.2163 -17.9527 -17.8936 -17.7408 -17.6232 -17.4968 -16.8259 -16.5316 -16.3868 -16.3009 -16.0965 -15.9706 -15.8710 -15.6586 -15.4425 -15.1635 -14.8553 -14.3683 -14.1104 -13.6576 -13.5281 -13.2083 -13.0688 -12.9385 -12.8137 -12.7398 -12.6565 -12.4326 -12.1146 -11.9914 -11.7571 -11.5076 -11.4087 -11.0791 -10.7218 -9.6281 -9.4415 -9.0589 0.6059 0.6458 1.1177 1.6523 2.4550 3.0463 3.5533 3.7503 3.7715 4.1545 4.3748 4.6146 4.7046 4.7994 4.9284 5.1052 5.2366 5.2865 5.4928 5.5507 5.6085 5.8982 6.0086 6.2036 6.4287 6.6157 6.8434 7.1093 7.1960 7.2807 7.6438 7.7056 7.8638 8.0244 8.1972 8.2263 8.3363 8.3767 8.5500 8.6003 8.7624 8.9082 9.0215 9.1315 9.4132 9.4926 9.6566 9.7308 9.8903 10.1719 10.3375 10.4028 10.5887 10.6761 10.8679 11.0336 11.2801 11.3325 11.4769 11.5829 11.7230 11.8210 11.9590 12.0025 12.1704 12.3288 12.5124 12.5536 12.7456 12.8185 12.9041 13.0747 13.2673 13.2928 13.4556 13.6880 13.7699 13.9233 13.9628 14.1796 14.2158 14.3537 14.4609 14.5701 14.6005 14.7308 14.8534 14.9149 14.9710 15.0689 15.4607 15.6960 15.9190 16.0144 16.1673 16.3032 16.4211 16.4963 16.7679 17.0507 17.1039 17.1685 17.3476 17.5426 17.7595 17.9295 18.1275 18.2537 18.3857 18.4501 18.9115 19.1753 19.4461 19.4569 19.5878 19.7436 19.8526 20.0742 20.1479 20.4188 20.5382 20.7049 20.7375 20.8924 21.0485 21.0794 21.5125 21.6341 21.7732 22.0081 22.2484 22.4388 22.6206 22.6659 22.9293 23.0885 23.1946 23.3272 23.6442 23.9347 24.1246 24.1474 24.2549 24.6840 24.8071 24.8701 24.9405 25.1724 25.3971 25.5558 25.6749 25.7929 25.8762 26.2336 26.4074 26.4812 26.8510 26.9367 27.2006 27.4708 27.6130 27.9423 28.0470 28.1178 28.3444 28.4267 28.6404 28.8001 28.9680 29.0608 29.2497 29.4274 29.6834 29.8751 30.0143 30.1356 30.2353 30.7220 30.8144 31.1698 31.3359 31.5232 31.6830 32.0761 32.1355 32.3030 32.7647 32.9236 33.0968 33.2933 33.7405 34.0302 34.2541 34.6134 34.8385 34.9977 35.1753 35.3103 35.5135 35.6606 35.9012 36.0430 36.1833 36.4706 36.7309 36.9910 37.3728 37.8313 38.1016 38.2687 38.3400 38.5195 38.8201 39.0410 39.1419 39.4805 39.5750 39.8517 39.9067 40.2248 40.3689 40.4573 40.6146 40.8194 40.9551 41.1650 41.2333 41.3670 41.5369 41.6419 41.7744 41.8854 42.0670 42.2923 42.5590 42.8479 43.0094 43.2561 43.6226 43.7296 43.9983 44.0598 44.2012 44.5253 45.0166 45.1130 45.2893 45.3354 45.6874 45.8593 46.1761 46.2810 46.4009 46.7377 46.8683 47.1232 47.3752 47.5722 47.8379 48.0250 48.2675 48.3829 48.9122 49.1290 49.1973 49.3249 49.4366 49.8601 50.1236 50.2913 50.4518 50.8037 50.9131 51.0848 51.2481 51.5643 51.8095 52.1174 52.5141 52.7705 53.0934 53.4290 53.4708 53.7980 54.6704 54.8165 54.9143 55.3329 55.5197 56.1301 56.4476 56.5263 56.6481 56.9080 57.1606 57.2500 57.3713 57.4993 57.7509 57.9143 59.3633 59.4925 59.5469 59.7897 60.0023 60.2931 60.9186 60.9819 61.2002 61.6423 61.7173 61.9704 62.1546 62.6512 62.7470 62.8891 63.1884 63.4317 63.5926 63.8052 64.1595 64.3354 64.5414 64.7648 65.1613 65.5035 65.7947 65.9406 66.0513 66.2285 66.6034 67.0931 67.2884 67.5076 67.7098 67.8049 68.0201 68.2547 68.6529 68.8054 69.0871 69.3590 69.8573 70.0696 70.2208 70.7993 70.9745 71.1122 71.3571 71.4896 71.7296 72.1461 72.5521 72.9535 73.2907 73.6672 73.8646 74.1108 74.2703 74.9570 75.3677 75.6781 75.9951 76.1391 76.5236 76.6849 76.8516 77.0309 77.9320 78.1294 78.3370 78.4365 78.6964 78.7841 79.0110 79.1127 79.4121 79.5419 79.7497 79.8030 79.8579 80.0643 80.4123 80.5379 80.7994 80.9700 81.1036 81.2779 81.6372 81.8578 82.0797 82.1822 82.2752 82.3054 82.5474 82.7348 82.8833 83.0180 83.2231 83.4089 83.6308 83.7827 84.0389 84.1490 84.2576 84.4168 84.6158 84.7948 84.9352 85.0538 85.5158 85.5969 86.0355 86.1812 86.3526 86.5536 86.6912 86.7763 87.0999 87.1280 87.6012 87.7083 87.8046 87.8835 88.1676 88.3303 88.4244 88.6041 88.8409 88.9262 89.0876 89.2427 89.4714 89.6330 89.9806 90.3097 90.5114 90.6867 90.8469 91.0453 91.2185 91.4871 91.8598 91.9689 92.0467 92.4931 92.5065 92.7927 92.8350 93.0570 93.2058 93.5445 93.6032 94.0166 94.2825 94.4464 94.6910 94.7220 95.1022 95.3669 95.6910 95.8857 96.1374 96.1873 96.2272 96.3555 96.8729 97.0975 97.1520 97.3518 97.4815 97.8798 97.9819 98.0497 98.2942 98.4694 98.6884 98.7823 99.1772 99.5044 99.8850 100.3438 100.4875 100.7973 101.0187 101.2266 101.8611 102.2041 102.3854 102.6453 102.7641 103.0166 103.0686 103.5170 103.9748 104.2851 104.7688 105.0269 105.1381 105.2614 105.2766 105.4493 105.5085 105.6025 106.0590 106.3136 106.5999 106.7562 106.8195 107.3503 107.7020 107.7655 108.2062 108.6117 108.7457 108.9646 109.0833 109.6940 109.8679 110.2816 110.3986 110.6027 110.8257 111.2650 111.4512 111.7638 111.9930 113.0514 113.2727 113.4207 113.5694 113.6681 113.8782 114.0793 114.1461 114.6461 114.7285 115.3919 115.6033 115.7169 116.0070 116.3318 116.7708 116.8990 116.9854 117.1812 117.3239 117.4177 117.7112 117.8197 118.0706 118.4540 118.7718 118.9594 119.5175 119.5754 119.9622 120.1956 120.2430 120.6394 121.9383 122.4524 122.5045 122.5940 122.8251 123.7161 124.2679 124.8915 125.3881 125.6772 126.3879 126.4541 126.5869 127.1790 127.3315 127.5994 128.1554 128.6929 128.9651 128.9802 130.1868 130.6015 130.7691 130.9268 131.3058 131.6329 131.6858 132.3056 132.6450 132.6847 132.9644 133.8538 134.0571 134.4788 134.5944 134.6923 135.1964 135.5687 135.8502 136.2162 136.4195 136.6082 136.8481 137.7583 138.2411 138.4923 139.1966 139.6821 140.1083 140.5820 140.8530 140.8966 141.3002 141.5491 141.7984 141.9197 142.0696 142.1739 142.2497 142.3668 142.5288 142.5780 142.6027 143.1538 143.4486 143.9793 144.3004 144.4403 144.6185 144.7665 144.9718 145.3819 145.4814 145.7336 145.9206 146.2204 146.3369 146.4951 146.6937 146.9420 147.4826 147.7444 148.0478 148.2113 148.7579 149.0060 149.1992 149.5025 149.6587 150.8818 151.3672 151.4670 151.7649 151.9132 152.7246 153.0546 153.4602 153.6933 153.9321 154.1249 154.8413 154.9329 155.2734 155.4257 155.9230 155.9534 156.7864 157.4024 157.9745 158.6220 159.0808 160.1004 160.5685 161.0724 162.0478 162.4713 163.6194 163.7758 164.1143 165.0138 165.1099 167.2595 168.3354 169.2079 170.8125 171.3434 172.6784 174.3178 175.0568 176.0679 176.4787 177.2670 177.4514 178.4066 181.2476 184.5432 184.9325 185.4903 186.4351 187.2025 187.5364 188.9711 189.0791 189.1558 189.2841 189.3975 189.5588 189.9246 190.5842 190.8137 190.9256 191.4111 192.4582 192.5981 192.8485 194.7789 195.5701 195.9692 196.2771 196.7880 199.3604 200.2485 200.6597 202.0824 205.2048 205.7168 205.7524 205.9617 206.4784 210.1279 212.4797 213.1432 213.6242 216.6620 229.3122 229.6643 230.3906 234.9339 235.3828 235.4229 240.8534 240.9581 241.4223 246.9341 247.3601 247.5672 247.8321 248.7491 249.2384 260.2188 263.3680 276.2462 614.2366 618.7303 624.6441 629.7979 630.4202 632.9244 633.9497 634.7895 638.4807 643.9778 645.3243 648.2059 653.4254 881.0307 885.7414 887.9811 894.3806 902.8806 1191.2677 1199.2597 1206.9631 1562.4104 1563.8882 1564.3504 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 0.866990 -0.195467 -0.198089 -0.203404 -0.484274 -0.492486 -0.270186 0.171890 -0.222661 -0.287633 -0.357081 -0.395190 0.112847 0.184863 0.049330 0.441120 0.174579 0.241449 0.222385 0.016399 -0.171864 -0.178437 -0.112230 -0.111744 0.205375 0.147715 0.151833 0.153276 0.164907 0.135369 0.120122 0.120298 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 S F F F O O O N N N N N C C C C C C C C C C C C H H H H H H H H 15.1330 9.1955 9.1981 9.2034 8.4843 8.4925 8.2702 6.8281 7.2227 7.2876 7.3571 7.3952 5.8872 5.8151 5.9507 5.5589 5.8254 5.7586 5.7776 5.9836 6.1719 6.1784 6.1122 6.1117 0.7946 0.8523 0.8482 0.8467 0.8351 0.8646 0.8799 0.8797 16.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8670 -0.1955 -0.1981 -0.2034 -0.4843 -0.4925 -0.2702 0.1719 -0.2227 -0.2876 -0.3571 -0.3952 0.1128 0.1849 0.0493 0.4411 0.1746 0.2414 0.2224 0.0164 -0.1719 -0.1784 -0.1122 -0.1117 0.2054 0.1477 0.1518 0.1533 0.1649 0.1354 0.1201 0.1203 5.8738 1.1006 1.1000 1.0923 2.0099 2.0117 2.1722 3.4074 3.0320 2.8996 3.0761 3.0396 4.1254 3.9696 3.5775 4.1393 3.9707 4.0795 4.0435 3.9979 3.8980 3.9230 3.8479 3.8304 1.0067 0.9965 0.9988 0.9981 0.9856 0.9925 0.9962 0.9965 5.8738 1.1006 1.1000 1.0923 2.0099 2.0117 2.1722 3.4074 3.0320 2.8996 3.0761 3.0396 4.1254 3.9696 3.5775 4.1393 3.9707 4.0795 4.0435 3.9979 3.8980 3.9230 3.8479 3.8304 1.0067 0.9965 0.9988 0.9981 0.9856 0.9925 0.9962 0.9965 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.8605 1.8842 1.1074 0.8888 1.0825 1.0667 1.0295 1.2652 0.8626 1.0201 1.1757 1.1315 0.8268 0.9400 1.6262 1.3803 1.5547 1.5717 1.2790 1.1074 1.3372 1.3405 1.6115 1.4493 1.4626 0.9807 1.3799 0.9810 1.3859 0.9774 0.9694 0.9780 0.9795 0.9794 0 4 0 5 0 8 0 12 1 16 2 17 3 18 6 15 6 23 7 9 7 13 7 15 8 14 8 24 9 12 10 12 10 13 11 15 11 19 13 16 14 17 14 18 16 19 17 20 18 21 19 25 20 22 20 26 21 22 21 27 22 28 23 29 23 30 23 31 -0.015370194 -1659.370724060578 -6.33557 4.91817 -1.41740 -10.32967 6.66537 -3.66430 12.19724 -11.71785 0.47939 3.95802 10.06049