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 S S P O O 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 1 1 2 3 3 4 4 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 5 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.3372,1.8194,-.1784;-.4852,-1.2168,-1.4797;-1.5673,-.2524,.0353;-3.0467,-.4133,-.5343;-1.2845,-.7616,1.3976;.413,1.9619,.1063;.9791,-1.6887,-.5853;-4.1671,-.7053,.336;1.2162,2.4168,-.9341;.9407,-2.752,.3098;.9636,1.6847,1.3536;2.1729,-1.0288,-.8499;-4.6471,.5245,1.0645;2.5763,2.5936,-.7239;2.1032,-3.135,.961;2.3275,1.8406,1.5455;3.3319,-1.4233,-.1981;3.1341,2.298,.5114;3.2966,-2.4701,.7118;-4.937,-1.0941,-.3268;-3.8947,-1.4986,1.0333;.7836,2.6319,-1.9024;.0152,-3.2806,.4942;.3364,1.3527,2.1698;2.1969,-.209,-1.5547;-4.9326,1.3157,.3709;-5.526,.2657,1.6563;-3.8947,.9152,1.7512;3.1998,2.9541,-1.5316;2.0758,-3.9589,1.6617;2.759,1.6125,2.5109;4.2607,-.9057,-.3996;4.1963,2.429,.671;4.2009,-2.7737,1.2225; 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 1102 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 832 ENuc 1916.9426498852 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.068e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.415 sec 16 16 15 8 8 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 1 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.3372,1.8194,-.1784;-.4852,-1.2168,-1.4797;-1.5673,-.2524,.0353;-3.0467,-.4133,-.5343;-1.2845,-.7616,1.3976;.413,1.9619,.1063;.9791,-1.6887,-.5853;-4.1671,-.7053,.336;1.2162,2.4168,-.9341;.9407,-2.752,.3098;.9636,1.6847,1.3536;2.1729,-1.0288,-.8499;-4.6471,.5245,1.0645;2.5763,2.5936,-.7239;2.1032,-3.135,.961;2.3275,1.8406,1.5455;3.3319,-1.4233,-.1981;3.1341,2.298,.5114;3.2966,-2.4701,.7118;-4.937,-1.0941,-.3268;-3.8947,-1.4986,1.0333;.7836,2.6319,-1.9024;.0152,-3.2806,.4942;.3364,1.3527,2.1698;2.1969,-.209,-1.5547;-4.9326,1.3157,.3709;-5.526,.2657,1.6563;-3.8947,.9152,1.7512;3.1998,2.9541,-1.5316;2.0758,-3.9589,1.6617;2.759,1.6125,2.5109;4.2607,-.9057,-.3996;4.1963,2.429,.671;4.2009,-2.7737,1.2225; 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" 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:-1.3372,1.8194,-.1784;-.4852,-1.2168,-1.4797;-1.5673,-.2524,.0353;-3.0467,-.4133,-.5343;-1.2845,-.7616,1.3976;.413,1.9619,.1063;.9791,-1.6887,-.5853;-4.1671,-.7053,.336;1.2162,2.4168,-.9341;.9407,-2.752,.3098;.9636,1.6847,1.3536;2.1729,-1.0288,-.8499;-4.6471,.5245,1.0645;2.5763,2.5936,-.7239;2.1032,-3.135,.961;2.3275,1.8406,1.5455;3.3319,-1.4233,-.1981;3.1341,2.298,.5114;3.2966,-2.4701,.7118;-4.937,-1.0941,-.3268;-3.8947,-1.4986,1.0333;.7836,2.6319,-1.9024;.0152,-3.2806,.4942;.3364,1.3527,2.1698;2.1969,-.209,-1.5547;-4.9326,1.3157,.3709;-5.526,.2657,1.6563;-3.8947,.9152,1.7512;3.1998,2.9541,-1.5316;2.0758,-3.9589,1.6617;2.759,1.6125,2.5109;4.2607,-.9057,-.3996;4.1963,2.429,.671;4.2009,-2.7737,1.2225; 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 2020 GEPOL Volume 2205.0921 GEPOL Surface-area 1166.7096 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.90374929 1916.94264989 -3747.84639917 -6329.59627244 2581.74987327 -0.02321378 -3656.64610610 1825.74235681 2.00282701 81.000105818742 81.000105818742 162.000211637484 -123.394824778209 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.9035 -2420.8630 -2102.8200 -524.4960 -522.7956 -281.2796 -280.9082 -280.8772 -280.0151 -279.9881 -279.9710 -279.9659 -279.9009 -279.8774 -279.8747 -279.8702 -279.8404 -279.8357 -279.3040 -219.4489 -219.4096 -184.1336 -163.7602 -163.7171 -163.6705 -163.6329 -163.5324 -163.4950 -133.8776 -133.8509 -133.8146 -32.3643 -29.9903 -27.1064 -27.0134 -25.1182 -24.7197 -24.0598 -23.7691 -23.7356 -22.8292 -22.3154 -20.7275 -19.7191 -19.6887 -19.2790 -19.1420 -18.0713 -17.1014 -16.9637 -16.2452 -16.0572 -15.5266 -15.3754 -15.3232 -15.1081 -14.9243 -14.4132 -14.3313 -14.3191 -14.1106 -13.8884 -13.6017 -13.4416 -13.0069 -12.9025 -12.8008 -12.1256 -12.1022 -11.9936 -11.9457 -11.7900 -11.4321 -11.2013 -10.9151 -10.2549 -9.6827 -9.5850 -9.4985 -9.4504 -8.7828 0.7164 1.2389 1.3179 1.5456 1.7941 2.6505 3.0861 3.3875 3.8079 3.9742 3.9944 4.3435 4.3855 4.5576 4.6660 4.9168 5.0456 5.1131 5.3337 5.3542 5.5261 5.6012 5.7017 5.7290 5.8858 5.9750 6.1586 6.2614 6.4857 6.6416 6.7933 7.0131 7.2278 7.3374 7.4839 7.7799 7.9013 7.9996 8.1602 8.2774 8.3555 8.5305 8.6212 8.6532 8.7358 8.8670 8.9206 8.9677 8.9898 9.1777 9.2536 9.3778 9.8342 9.9821 10.0268 10.3160 10.5766 10.6416 10.8514 11.0156 11.0845 11.2255 11.4015 11.4437 11.6367 11.8115 11.9268 12.1565 12.2278 12.5206 12.5797 12.7935 12.9044 13.0172 13.0924 13.2980 13.4570 13.5299 13.6890 13.7567 13.7758 13.8873 13.9772 14.0502 14.1341 14.2638 14.3318 14.4325 14.5382 14.6368 14.9092 14.9108 15.0312 15.2286 15.3553 15.3895 15.5874 15.8318 15.8584 16.0233 16.0925 16.1793 16.2938 16.4428 16.6610 16.8005 16.8831 17.3007 17.4230 17.5439 17.7064 17.8456 18.0639 18.3125 18.5040 18.7050 18.9067 18.9777 19.2694 19.3224 19.6673 19.9433 20.1806 20.3458 20.5046 20.5585 20.7748 20.9036 21.1710 21.2710 21.4412 21.5435 21.7050 21.8411 22.0603 22.2514 22.3196 22.4937 22.6621 22.8055 22.9566 23.0505 23.2276 23.2633 23.7527 23.8334 23.9081 24.1429 24.4299 24.5298 24.7729 24.9309 25.2648 25.3034 25.6763 25.7444 25.8694 26.0926 26.2764 26.4242 26.8552 27.0392 27.0924 27.4405 27.5786 27.7494 28.2402 28.3530 28.6251 28.7616 28.8195 29.0277 29.2729 29.4614 29.6161 29.7301 29.9959 30.1477 30.1727 30.3947 30.5262 30.6851 30.9836 31.0955 31.4568 31.4921 31.7846 32.1088 32.2557 32.5102 32.5812 32.7090 32.9004 32.9488 33.2000 33.5168 33.6391 33.6887 34.0328 34.2919 34.3819 34.7430 34.9191 35.0149 35.0983 35.3449 35.6106 35.7256 35.9647 36.3764 36.4780 36.5708 36.7012 36.7368 37.1023 37.1562 37.2921 37.5200 37.8299 37.9149 38.0383 38.3502 38.4931 38.6096 38.6455 38.7684 38.8751 39.0502 39.2554 39.3653 39.4263 39.4712 39.6753 39.9844 40.2544 40.5245 40.6407 40.7869 40.9752 41.2153 41.3310 41.4945 41.7109 41.8934 42.1984 42.3444 42.4075 42.5474 42.5795 43.0099 43.0875 43.1641 43.4513 43.5572 43.6693 43.8256 44.0852 44.2187 44.4582 44.6106 44.7293 44.9243 45.0932 45.2763 45.6204 45.7577 45.9839 46.0442 46.3538 46.5025 46.7369 46.8353 46.8751 47.0862 47.1670 47.4585 47.5979 47.7666 48.0031 48.0436 48.1945 48.5279 48.7598 48.8525 49.0545 49.3026 49.5188 49.8165 50.0430 50.4615 50.5529 50.7026 50.7925 51.3172 51.3882 52.0478 52.1264 52.2753 52.4851 52.6286 53.1408 53.5304 53.5718 53.7409 53.9573 54.2431 54.5669 54.7360 54.8983 55.2718 55.6486 55.7053 55.8277 56.0828 56.2550 56.5453 56.6479 57.0148 57.2466 57.4342 57.5759 57.6775 57.9443 58.0370 58.4063 58.4851 58.9842 59.4624 59.6327 59.8884 60.1926 60.7854 61.4009 61.8339 62.1336 62.4178 62.7655 63.2149 63.5189 63.6255 63.8793 64.2042 64.3314 64.5465 64.9323 65.2725 65.4088 65.6335 65.6984 65.9618 66.2429 66.4207 66.7614 66.8225 67.2966 67.5488 67.8381 67.9197 68.1598 68.4816 69.2618 69.5311 69.6891 70.1569 71.1479 71.3091 71.7614 71.7967 72.1594 72.5063 72.9167 73.6459 74.1848 74.6864 74.7612 74.9945 75.2023 75.5372 76.1948 76.3179 76.5113 76.8291 76.9234 77.2015 77.2652 77.6240 77.6837 77.7828 77.9060 78.0524 78.2021 78.7199 78.7635 78.9371 78.9964 79.0779 79.3717 79.5521 79.8920 80.1561 80.3315 80.4653 80.6274 81.0339 81.2754 81.5676 81.7261 81.8360 82.2200 82.5084 82.5978 82.6765 82.9107 83.2252 83.5251 84.1266 84.1649 84.2121 84.3814 84.7502 84.7901 85.0309 85.2511 85.4529 85.5621 85.8591 85.9529 86.0218 86.2277 86.2926 86.5322 86.5668 86.8196 87.0363 87.0772 87.3419 87.5028 87.5688 87.7558 87.9803 88.1283 88.3576 88.6437 88.8962 88.9877 89.1723 89.2816 89.3126 89.5234 89.6777 89.7555 89.8098 90.2056 90.3584 90.5983 90.8771 90.9824 90.9927 91.2747 91.5500 91.6502 91.8694 92.1635 92.2950 92.8653 93.0927 93.2365 93.3531 93.4054 93.5639 93.6367 93.6869 93.9673 94.0780 94.4669 94.5509 94.8838 94.9165 95.3582 95.4931 96.0524 96.2734 96.4657 96.6183 96.7836 96.9903 97.2083 97.3550 97.3750 97.7158 97.7548 98.1743 98.6936 99.0218 99.0836 99.2673 99.3974 99.5401 99.8770 100.4540 100.6656 100.7985 101.0346 101.2420 101.7108 102.1854 102.2399 102.5875 102.6830 102.7537 102.8632 103.0593 103.7079 103.8739 105.1900 105.4600 105.5066 105.5680 105.5980 105.7493 105.7643 105.9442 105.9666 106.1843 106.4050 106.6137 106.9323 107.2700 107.3957 107.5725 107.6366 107.6624 107.7637 108.1322 108.2326 108.5064 108.9488 108.9983 109.1454 109.4405 109.6257 109.7401 109.9501 110.0572 110.0922 110.4628 110.9663 111.7908 111.8135 112.2394 112.4187 112.9333 113.5840 113.8156 113.8595 114.1646 114.5276 114.5991 114.9248 115.0934 115.1275 115.2178 115.3936 115.7132 116.6043 116.8170 117.1506 117.2847 117.3024 117.5411 117.6172 117.7908 118.1421 118.4573 118.4906 118.8308 118.9974 119.3478 119.4314 119.5505 119.5834 119.7158 120.1437 120.5323 120.6104 120.8752 120.9804 121.1712 121.5154 121.6320 121.8176 121.9664 122.2260 122.3750 122.4299 122.8659 125.2164 125.4889 126.2446 126.7403 126.8450 126.9305 128.1931 128.6003 128.7894 128.8119 128.9640 129.2916 129.3661 129.4483 129.9475 130.1752 130.3840 130.6277 131.3123 131.7231 131.9244 132.1248 132.5984 132.6673 133.0556 133.1461 133.2747 133.6656 134.0489 134.1718 134.2486 134.7148 135.3586 135.5706 136.7305 137.7766 137.9358 138.0958 138.2666 138.3546 138.5210 138.7716 141.3615 141.5217 141.7389 142.4306 142.9120 143.2792 143.4553 143.5651 144.0036 144.1001 144.3076 144.4482 144.5572 144.6699 145.9664 146.4625 146.6711 146.7214 147.1891 148.1436 148.2677 148.3450 148.3899 148.4766 148.5073 148.7449 148.8437 149.3478 150.1257 150.3966 150.5708 150.6455 151.0047 151.1391 152.1706 152.4099 153.3383 154.0387 154.5431 154.6992 155.8153 156.6333 156.6636 156.8723 157.4396 157.5219 158.1489 159.1388 159.2862 162.1271 162.6993 163.9706 164.7213 164.8223 166.0194 167.4362 167.5217 168.8770 170.2538 171.0108 171.1105 175.1596 176.4448 176.7380 177.7319 181.7956 182.0160 182.6888 185.4500 185.8157 188.0482 188.2432 188.3073 188.7468 189.1115 189.9808 190.1645 190.8879 191.6887 192.6764 192.9247 196.5896 197.1208 197.9881 198.7607 212.3701 217.3643 236.0400 247.4637 248.6924 256.2647 256.6540 262.1990 262.3181 446.3288 541.3374 542.9059 613.8655 620.0461 629.2357 629.6844 633.9000 634.2214 634.8269 635.0071 635.7318 636.3675 636.7438 646.3744 656.5540 656.5606 1194.8043 1203.1860 -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 S S P O O 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 -0.132356 -0.138781 0.719104 -0.370595 -0.592871 0.068385 0.060675 0.044825 -0.132808 -0.125510 -0.111373 -0.115913 -0.257456 -0.155930 -0.167900 -0.159249 -0.192416 -0.140223 -0.111702 0.105770 0.099932 0.138029 0.139483 0.140144 0.159749 0.092936 0.100286 0.086049 0.157438 0.158527 0.158050 0.156743 0.158405 0.160554 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 S S P O O 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 16.1324 16.1388 14.2809 8.3706 8.5929 5.9316 5.9393 5.9552 6.1328 6.1255 6.1114 6.1159 6.2575 6.1559 6.1679 6.1592 6.1924 6.1402 6.1117 0.8942 0.9001 0.8620 0.8605 0.8599 0.8403 0.9071 0.8997 0.9140 0.8426 0.8415 0.8419 0.8433 0.8416 0.8394 16.0000 16.0000 15.0000 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 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 -0.1324 -0.1388 0.7191 -0.3706 -0.5929 0.0684 0.0607 0.0448 -0.1328 -0.1255 -0.1114 -0.1159 -0.2575 -0.1559 -0.1679 -0.1592 -0.1924 -0.1402 -0.1117 0.1058 0.0999 0.1380 0.1395 0.1401 0.1597 0.0929 0.1003 0.0860 0.1574 0.1585 0.1581 0.1567 0.1584 0.1606 2.3224 2.3151 5.3536 2.1099 1.9941 3.6783 3.7286 3.8644 3.8945 3.9188 3.8502 3.8334 3.9023 3.8869 3.9294 3.8725 3.9271 3.8430 3.8749 0.9900 1.0037 1.0118 1.0074 1.0151 0.9951 1.0025 1.0112 1.0157 0.9895 0.9895 0.9906 0.9936 0.9898 0.9874 2.3224 2.3151 5.3536 2.1099 1.9941 3.6783 3.7286 3.8644 3.8945 3.9188 3.8502 3.8334 3.9023 3.8869 3.9294 3.8725 3.9271 3.8430 3.8749 0.9900 1.0037 1.0118 1.0074 1.0151 0.9951 1.0025 1.0112 1.0157 0.9895 0.9895 0.9906 0.9936 0.9898 0.9874 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1168 0.9536 1.1096 0.9558 1.1683 1.8279 0.8589 1.3368 1.3208 1.3547 1.3370 0.9568 0.9758 0.9981 1.4127 0.9964 1.4302 0.9870 1.4162 0.9845 1.4048 0.9745 0.9860 0.9809 0.9846 1.3901 0.9901 1.4024 0.9799 1.3688 0.9908 1.4106 0.9877 0.9892 0.9774 0 2 0 5 1 2 1 6 2 3 2 4 3 7 5 8 5 10 6 9 6 11 7 12 7 19 7 20 8 13 8 21 9 14 9 22 10 15 10 23 11 16 11 24 12 25 12 26 12 27 13 17 13 28 14 18 14 29 15 17 15 30 16 18 16 31 17 32 18 33 -0.019478921 -1830.923228206637 2.15835 -1.43120 0.72715 0.22187 -0.04289 0.17898 6.82209 -6.90802 -0.08594 0.75377 1.91593