Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O 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 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.965,-.9349,.5072;3.6332,.7783,1.3517;2.1428,.732,.1391;-1.1522,-2.7358,.2135;1.1774,2.0108,.1417;2.4557,.6069,-1.423;-1.5711,-2.3681,-1.9573;-.4094,-.7011,-.6988;-1.435,.3163,-.2627;-1.1,-2.0374,-.9014;-1.8155,1.3156,-1.1515;-2.0332,.2577,.9933;-2.7748,2.2513,-.7893;-2.9917,1.1923,1.3538;-3.3647,2.1921,.4648;-1.8865,-3.9764,.232;-3.3661,-3.7409,.4172;.7091,2.5636,1.3736;3.229,1.6146,-2.0903;.0151,-.4105,-1.6597;-1.3539,1.3687,-2.1301;-1.7433,-.5049,1.7052;-3.0566,3.0287,-1.4878;-3.4481,1.1401,2.3339;-4.1108,2.9227,.7501;-1.677,-4.5476,-.6731;-1.4712,-4.5219,1.0774;-3.8655,-4.7046,.5255;-3.567,-3.1602,1.318;-3.8144,-3.2299,-.4345;1.526,3.0326,1.9225;.2429,1.8059,2.0049;-.0316,3.3173,1.1189;4.1151,1.8842,-1.5136;2.6291,2.5056,-2.2736;3.5419,1.1899,-3.0407; 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 1124 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 860 ENuc 2018.0593818922 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 6.964e-06 Time for diagonalization 0.288 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.447 sec 16 16 15 8 8 8 8 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 1 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.965,-.9349,.5072;3.6332,.7783,1.3517;2.1428,.732,.1391;-1.1522,-2.7358,.2135;1.1774,2.0108,.1417;2.4557,.6069,-1.423;-1.5711,-2.3681,-1.9573;-.4094,-.7011,-.6988;-1.435,.3163,-.2627;-1.1,-2.0374,-.9014;-1.8155,1.3156,-1.1515;-2.0332,.2577,.9933;-2.7748,2.2513,-.7893;-2.9917,1.1923,1.3538;-3.3647,2.1921,.4648;-1.8865,-3.9764,.232;-3.3661,-3.7409,.4172;.7091,2.5636,1.3736;3.229,1.6146,-2.0903;.0151,-.4105,-1.6597;-1.3539,1.3687,-2.1301;-1.7433,-.5049,1.7052;-3.0566,3.0287,-1.4878;-3.4481,1.1401,2.3339;-4.1108,2.9227,.7501;-1.677,-4.5476,-.6731;-1.4712,-4.5219,1.0774;-3.8655,-4.7046,.5255;-3.567,-3.1602,1.318;-3.8144,-3.2299,-.4345;1.526,3.0326,1.9225;.2429,1.8059,2.0049;-.0316,3.3173,1.1189;4.1151,1.8842,-1.5136;2.6291,2.5056,-2.2736;3.5419,1.1899,-3.0407; 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" 303.2297609999998 AuxInfo=1/0/N:17,18,19,16,15,13,14,11,12,9,8,10,7,5,6,4,3,2,1/E:(2,3)(6,7)(8,9)(14,15)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.1,17.4,18.1/rA:36nSS1P4OOOO1CC3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHH/rB:;s1s2;;s3;s3;;s1;s8;s4s7s8;s9;s9;s11;s12;s13s14;s4;s16;s5;s6;s8;s11;s12;s13;s14;s15;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:.965,-.9349,.5072;3.6332,.7783,1.3517;2.1428,.732,.1391;-1.1522,-2.7358,.2135;1.1774,2.0108,.1417;2.4557,.6069,-1.423;-1.5711,-2.3681,-1.9573;-.4094,-.7011,-.6988;-1.435,.3163,-.2627;-1.1,-2.0374,-.9014;-1.8155,1.3156,-1.1515;-2.0332,.2577,.9933;-2.7748,2.2513,-.7893;-2.9917,1.1923,1.3538;-3.3647,2.1921,.4648;-1.8865,-3.9764,.232;-3.3661,-3.7409,.4172;.7091,2.5636,1.3736;3.229,1.6146,-2.0903;.0151,-.4105,-1.6597;-1.3539,1.3687,-2.1301;-1.7433,-.5049,1.7052;-3.0566,3.0287,-1.4878;-3.4481,1.1401,2.3339;-4.1108,2.9227,.7501;-1.677,-4.5476,-.6731;-1.4712,-4.5219,1.0774;-3.8655,-4.7046,.5255;-3.567,-3.1602,1.318;-3.8144,-3.2299,-.4345;1.526,3.0326,1.9225;.2429,1.8059,2.0049;-.0316,3.3173,1.1189;4.1151,1.8842,-1.5136;2.6291,2.5056,-2.2736;3.5419,1.1899,-3.0407; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2123 GEPOL Volume 2262.9585 GEPOL Surface-area 1223.5287 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1906.37043061 2018.05938189 -3924.42981250 -6636.42410772 2711.99429521 -0.02555627 -3807.32155656 1900.95112595 2.00285084 84.000062329138 84.000062329138 168.000124658277 -128.464786318399 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.9924 -2419.4162 -2103.1432 -524.9612 -524.5340 -524.5198 -523.3653 -283.7254 -281.3816 -281.1810 -281.0394 -280.9981 -280.3445 -279.8510 -279.8483 -279.8064 -279.7982 -279.7823 -279.3156 -219.5298 -218.0005 -184.4203 -163.8432 -163.7481 -163.6120 -162.3041 -162.1554 -162.1508 -134.1588 -134.1506 -134.1009 -33.9299 -32.7800 -31.6220 -31.4271 -27.0916 -25.8346 -24.4302 -24.1466 -23.6530 -23.1273 -22.3154 -22.1405 -21.8007 -20.8832 -19.6481 -19.2628 -18.3696 -18.1846 -17.3386 -17.0165 -16.7915 -16.6962 -16.1548 -15.9955 -15.8500 -15.4557 -15.2873 -15.1872 -14.8942 -14.8444 -14.4845 -14.3043 -14.1323 -13.6765 -13.4759 -13.2060 -12.9496 -12.7851 -12.6867 -12.2582 -12.1160 -12.0181 -11.8588 -11.7302 -11.4397 -11.2717 -11.0127 -10.7805 -10.0690 -9.4754 -9.4164 -9.2157 -9.0889 0.9832 1.5430 2.2295 2.3941 2.6108 3.0252 3.2023 3.4587 3.9274 4.0258 4.1141 4.1673 4.4363 4.5707 4.7611 4.9554 5.0936 5.2252 5.3116 5.3666 5.4759 5.6043 5.6529 5.6977 5.7602 5.9970 6.1625 6.3074 6.4455 6.5515 6.7006 6.9517 7.3118 7.3971 7.5357 7.6320 7.6597 7.8437 8.0232 8.1275 8.1940 8.2731 8.4712 8.6404 8.6473 8.7765 8.9900 9.3072 9.3501 9.4704 9.6499 9.7322 9.9967 10.1561 10.4576 10.5062 10.6898 10.7687 10.8763 10.9896 11.1729 11.3347 11.5299 11.5912 11.7489 11.8225 11.9183 12.2097 12.3326 12.3372 12.7588 12.8665 12.9150 12.9837 13.0761 13.2728 13.3296 13.4471 13.5498 13.6384 13.7647 13.9054 14.0070 14.1147 14.1769 14.3212 14.3470 14.3923 14.6006 14.6939 14.7467 14.9244 15.0897 15.1403 15.2732 15.4299 15.4556 15.6306 15.7060 15.8825 15.9939 16.0651 16.1693 16.3699 16.4959 16.7532 16.7690 17.1307 17.2942 17.3350 17.5516 17.7799 17.8658 18.2612 18.3529 18.3802 18.7844 18.8689 19.0693 19.2315 19.5047 19.7299 19.7844 19.9213 20.2013 20.5187 20.5991 20.9798 21.0614 21.2409 21.5113 21.6288 21.6682 21.8486 22.1138 22.3753 22.5462 22.6910 22.7939 22.9355 23.3138 23.3875 23.6354 23.7887 24.0351 24.1628 24.3620 24.6050 24.7993 24.9674 25.1646 25.3126 25.5825 25.7006 25.9510 25.9807 26.3117 26.3968 26.6349 26.8790 27.1848 27.4475 27.5225 27.6173 27.6964 27.7275 27.9795 28.3653 28.5197 28.6337 28.8300 28.8870 29.0475 29.1334 29.3855 29.4444 29.8392 30.0817 30.1381 30.4631 30.4963 30.7343 30.9363 31.1806 31.2239 31.4666 31.6616 31.8463 32.0202 32.1621 32.3115 32.4831 32.5749 32.7634 33.0150 33.0320 33.2160 33.3669 33.7049 33.8505 34.0796 34.2861 34.3519 34.5700 34.6802 35.0570 35.1860 35.4775 35.7161 35.7488 35.9948 36.0203 36.2087 36.6135 36.7527 37.3361 37.3855 37.5922 37.9230 38.0502 38.2932 38.4220 38.5984 38.8608 38.9614 39.1588 39.4546 39.5826 39.7713 39.8486 40.0426 40.2456 40.4103 40.7174 40.9718 41.0554 41.0901 41.2179 41.3936 41.5238 41.6444 41.8024 41.8658 42.0944 42.3325 42.3666 42.4640 42.6098 42.7517 43.0752 43.2906 43.4741 43.6773 43.8506 43.8921 43.9292 44.0063 44.2903 44.4597 44.5438 44.6549 44.9157 44.9928 45.1125 45.3283 45.4354 45.6383 45.7929 46.1108 46.1457 46.2316 46.5347 46.6463 46.8714 47.0270 47.3498 47.4461 47.7023 47.7897 48.1100 48.1658 48.3138 48.5746 48.8034 48.9142 49.0277 49.1541 49.2482 49.5417 49.9592 50.2660 50.3132 50.6867 51.0780 51.2155 51.7099 52.0637 52.3097 52.5539 52.6595 52.9936 53.2163 53.4723 53.9515 54.1052 54.1821 54.2255 54.6354 54.8435 55.0650 55.1942 55.4749 55.8387 56.0824 56.3338 56.5663 56.7684 57.0615 57.2093 57.4055 57.6426 58.3530 58.4787 58.8564 59.1643 59.2514 59.5381 59.9104 60.0785 60.1940 60.3483 60.7182 61.0105 61.4750 61.9725 62.4819 62.7378 63.0682 63.3355 63.5609 63.8294 64.1765 64.4168 64.8751 65.0413 65.1468 65.4968 65.6455 66.0015 66.1523 66.5847 66.9035 67.2222 67.5032 67.5283 67.8995 67.9885 68.1460 68.7972 69.1382 69.7886 70.1515 70.3774 70.5401 70.9082 71.2655 71.6514 71.9887 72.0160 72.4928 72.8162 73.0242 73.3067 73.4491 73.6937 73.8531 74.2517 74.5500 74.9944 75.4281 75.5017 75.9243 76.3555 76.4300 76.6209 76.6645 77.3277 77.4953 77.6018 78.0719 78.2407 78.4794 78.5292 78.7672 78.8976 78.9699 79.1091 79.3977 79.4352 79.6320 79.7520 79.9875 80.3493 80.4633 80.8251 80.9314 81.0665 81.4937 81.8346 81.9229 82.1289 82.3946 82.5271 82.6536 82.9249 83.0608 83.2333 83.4766 83.8020 83.8694 84.0961 84.1822 84.4681 84.5860 84.9996 85.2479 85.3108 85.4889 85.6699 86.0262 86.1432 86.2082 86.3792 86.4787 86.5984 86.8814 86.9315 87.1000 87.1935 87.2342 87.5968 87.6826 88.1185 88.2003 88.4628 88.6906 88.8634 89.2283 89.3677 89.5756 89.6416 89.8769 89.9665 90.0838 90.6901 90.7975 90.8890 91.0934 91.7430 92.1106 92.2957 92.5132 92.6709 92.8768 93.0889 93.1438 93.4452 93.5318 93.8271 93.9690 94.1444 94.2126 94.4622 94.6040 94.8147 95.0712 95.2401 95.6806 95.8108 96.3808 96.7358 96.8251 97.1847 97.2258 97.2714 97.5088 97.6884 97.9175 98.1265 98.2678 98.5465 98.8132 99.1397 99.2830 99.4526 99.6984 99.9877 100.2173 100.3360 100.5890 100.7297 100.9309 101.0357 101.2754 101.6222 101.7995 102.0953 102.2623 102.4939 102.5136 102.9774 103.1011 103.3057 103.4863 103.5581 103.8919 104.2722 104.5627 105.3851 105.4152 105.6187 105.7838 106.1311 106.2427 106.3000 106.5165 106.6880 106.9504 107.1689 107.2575 107.3554 107.4081 107.6717 107.8496 108.1077 108.3275 108.6990 108.8333 108.9559 109.6304 110.0857 110.2018 110.3486 110.7016 110.9396 111.0893 111.4556 111.7188 111.9437 112.0470 112.6712 112.7234 112.8369 113.0843 113.4949 113.5575 113.7786 114.1774 114.3979 114.4428 114.8107 115.0059 115.2663 115.5996 115.9452 116.1486 116.3311 116.7405 116.9689 117.1453 117.4466 117.5491 117.8089 118.0639 118.2360 118.4220 118.5009 118.5918 118.7247 118.8514 119.2490 119.3879 119.5919 120.0258 120.3036 120.6306 120.8808 121.0462 121.0836 121.5765 121.9736 122.9788 123.2438 123.7686 123.8946 124.5099 125.1620 125.7511 126.0483 126.2267 126.3776 126.5160 126.7457 126.9955 127.3841 127.7603 128.0527 128.2135 128.6901 129.2975 129.4410 130.0512 130.3971 130.8372 131.0886 132.3193 132.4937 132.8384 133.1113 133.2585 133.8371 134.0586 134.1243 134.3753 135.2380 135.6743 136.7660 136.8202 137.1024 137.3178 137.4407 137.6462 137.8024 138.3435 138.4388 138.7889 138.8577 139.3296 139.4035 139.5981 140.2352 140.3110 140.6935 141.5681 141.8066 142.7024 142.8264 143.1565 143.2159 144.0136 144.2566 144.5845 145.0263 145.1337 145.2666 145.7110 146.3436 146.8848 147.2718 147.4441 147.4785 147.5796 148.0535 148.2760 148.4340 148.4978 148.7049 148.9390 149.3468 150.1474 150.5104 150.7221 151.2706 151.5042 151.7529 152.1990 152.5391 152.6636 152.9377 153.2264 153.7185 153.9603 154.6222 154.9088 155.1518 155.2514 155.6033 155.8326 156.6267 156.9555 157.1370 158.4571 158.9602 159.1242 159.2742 161.1217 161.6045 161.7322 162.6760 163.5168 163.7284 166.3541 166.7004 167.7021 167.8122 168.2498 168.6391 169.3374 169.6097 171.2146 172.0405 172.9060 173.2825 173.9986 176.6476 178.7114 179.5745 180.5021 182.5548 183.2270 184.4665 184.7027 185.0302 185.2319 185.9818 186.1975 186.6038 187.7313 187.8867 188.1088 189.1061 189.1898 189.8665 190.4549 190.8354 191.1630 191.9661 192.5598 193.2633 194.9644 195.9491 196.5799 197.7438 198.2415 199.0982 202.4380 204.0654 206.1365 211.9503 219.1469 230.0915 246.1636 246.6366 248.6500 256.1781 259.6187 262.5249 432.5139 523.8851 532.3639 621.7880 630.0436 632.6071 634.9958 636.2892 637.4871 637.8234 642.0407 642.5850 644.7160 646.6016 658.9838 1198.8762 1200.0178 1201.4186 1209.0012 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 S S P O O O O 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 -0.146000 -0.436213 0.618948 -0.274487 -0.320515 -0.336753 -0.433054 0.146410 0.040338 0.381290 -0.208798 -0.252859 -0.127508 -0.120518 -0.177112 0.023951 -0.253200 -0.129866 -0.107244 0.133414 0.139954 0.137658 0.157466 0.157660 0.158117 0.098368 0.110056 0.103053 0.088528 0.092908 0.134329 0.115397 0.130693 0.105753 0.122941 0.126894 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 S S P O O O O 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 16.1460 16.4362 14.3811 8.2745 8.3205 8.3368 8.4331 5.8536 5.9597 5.6187 6.2088 6.2529 6.1275 6.1205 6.1771 5.9760 6.2532 6.1299 6.1072 0.8666 0.8600 0.8623 0.8425 0.8423 0.8419 0.9016 0.8899 0.8969 0.9115 0.9071 0.8657 0.8846 0.8693 0.8942 0.8771 0.8731 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1460 -0.4362 0.6189 -0.2745 -0.3205 -0.3368 -0.4331 0.1464 0.0403 0.3813 -0.2088 -0.2529 -0.1275 -0.1205 -0.1771 0.0240 -0.2532 -0.1299 -0.1072 0.1334 0.1400 0.1377 0.1575 0.1577 0.1581 0.0984 0.1101 0.1031 0.0885 0.0929 0.1343 0.1154 0.1307 0.1058 0.1229 0.1269 2.3339 2.0376 5.4362 2.1359 2.0560 2.0866 2.0751 3.7501 3.4564 4.2404 3.9882 3.9221 3.8708 3.8956 3.9228 3.8567 3.9174 3.8411 3.8458 1.0450 1.0060 1.0243 0.9910 0.9907 0.9906 1.0095 0.9952 1.0079 1.0043 1.0111 1.0078 0.9879 0.9883 1.0040 0.9918 0.9893 2.3339 2.0376 5.4362 2.1359 2.0560 2.0866 2.0751 3.7501 3.4564 4.2404 3.9882 3.9221 3.8708 3.8956 3.9228 3.8567 3.9174 3.8411 3.8458 1.0450 1.0060 1.0243 0.9910 0.9907 0.9906 1.0095 0.9952 1.0079 1.0043 1.0111 1.0078 0.9879 0.9883 1.0040 0.9918 0.9893 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1415 0.9432 1.8720 1.1369 1.1776 1.2143 0.8582 0.8522 0.8693 1.9418 0.8850 0.9568 1.0038 1.3287 1.2632 1.4340 0.9976 1.4506 1.0076 1.4108 0.9845 1.4032 0.9827 0.9808 0.9595 0.9963 0.9810 0.9840 0.9877 0.9875 0.9833 0.9684 0.9758 0.9699 0.9819 0.9758 0 2 0 7 1 2 2 4 2 5 3 9 3 15 4 17 5 18 6 9 7 8 7 9 7 19 8 10 8 11 10 12 10 20 11 13 11 21 12 14 12 22 13 14 13 23 14 24 15 16 15 25 15 26 16 27 16 28 16 29 17 30 17 31 17 32 18 33 18 34 18 35 -0.019805666 -1906.390236277636 -17.34921 15.65109 -1.69811 0.64335 0.20258 0.84593 -0.76057 0.79214 0.03157 1.89741 4.82284