Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S P O O O N N 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 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34nS1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:1.5314,1.952,1.4538;1.8001,.7215,.0169;.5968,.6511,-1.1067;2.9887,1.1352,-.9394;2.0598,-.8093,.3511;-.9277,-.2838,.3179;-2.8661,.1157,-1.6496;-2.216,-.6481,.5382;-3.1981,-.4412,-.4563;-.6558,.2504,-.8214;3.3993,.3897,-2.1118;1.9192,-1.3971,1.6601;-2.5818,-1.231,1.7652;-4.5326,-.8126,-.2062;-1.6314,.4571,-1.8375;-3.8877,-1.584,1.9854;-4.8691,-1.3729,.9976;3.1502,1.2075,-3.3518;3.2548,-1.4781,2.3532;4.4621,.1885,-1.9798;2.8882,-.5728,-2.1695;1.203,-.8265,2.2515;1.4988,-2.3876,1.4901;-1.8221,-1.3876,2.5203;-5.2734,-.6432,-.9771;-1.3488,.9059,-2.7836;-4.1715,-2.0304,2.9295;3.6631,2.1684,-3.3067;3.5331,.6661,-4.2176;2.0873,1.3865,-3.5126;3.6627,-.4869,2.5528;3.1306,-1.9866,3.3103;3.98,-2.0429,1.767;-5.8944,-1.6563,1.1955; 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 1100 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 156 Dim 821 ENuc 1776.8258899756 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 7.362e-06 Time for diagonalization 0.265 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.137 sec Total time needed 0.406 sec 16 15 8 8 8 7 7 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 1 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34nS1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:1.5314,1.952,1.4538;1.8001,.7215,.0169;.5968,.6511,-1.1067;2.9887,1.1352,-.9394;2.0598,-.8093,.3511;-.9277,-.2838,.3179;-2.8661,.1157,-1.6496;-2.216,-.6481,.5382;-3.1981,-.4412,-.4563;-.6558,.2504,-.8214;3.3993,.3897,-2.1118;1.9192,-1.3971,1.6601;-2.5818,-1.231,1.7652;-4.5326,-.8126,-.2062;-1.6314,.4571,-1.8375;-3.8877,-1.584,1.9854;-4.8691,-1.3729,.9976;3.1502,1.2075,-3.3518;3.2548,-1.4781,2.3532;4.4621,.1885,-1.9798;2.8882,-.5728,-2.1695;1.203,-.8265,2.2515;1.4988,-2.3876,1.4901;-1.8221,-1.3876,2.5203;-5.2734,-.6432,-.9771;-1.3488,.9059,-2.7836;-4.1715,-2.0304,2.9295;3.6631,2.1684,-3.3067;3.5331,.6661,-4.2176;2.0873,1.3865,-3.5126;3.6627,-.4869,2.5528;3.1306,-1.9866,3.3103;3.98,-2.0429,1.767;-5.8944,-1.6563,1.1955; 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" 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34nS1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:1.5314,1.952,1.4538;1.8001,.7215,.0169;.5968,.6511,-1.1067;2.9887,1.1352,-.9394;2.0598,-.8093,.3511;-.9277,-.2838,.3179;-2.8661,.1157,-1.6496;-2.216,-.6481,.5382;-3.1981,-.4412,-.4563;-.6558,.2504,-.8214;3.3993,.3897,-2.1118;1.9192,-1.3971,1.6601;-2.5818,-1.231,1.7652;-4.5326,-.8126,-.2062;-1.6314,.4571,-1.8375;-3.8877,-1.584,1.9854;-4.8691,-1.3729,.9976;3.1502,1.2075,-3.3518;3.2548,-1.4781,2.3532;4.4621,.1885,-1.9798;2.8882,-.5728,-2.1695;1.203,-.8265,2.2515;1.4988,-2.3876,1.4901;-1.8221,-1.3876,2.5203;-5.2734,-.6432,-.9771;-1.3488,.9059,-2.7836;-4.1715,-2.0304,2.9295;3.6631,2.1684,-3.3067;3.5331,.6661,-4.2176;2.0873,1.3865,-3.5126;3.6627,-.4869,2.5528;3.1306,-1.9866,3.3103;3.98,-2.0429,1.767;-5.8944,-1.6563,1.1955; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2014 GEPOL Volume 2046.0163 GEPOL Surface-area 1132.0882 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1541.24945607 1776.82588998 -3318.07534605 -5647.08771472 2329.01236867 -0.02144962 -3077.61833822 1536.36888214 2.00317669 78.000037370008 78.000037370008 156.000074740016 -112.645904674657 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.4107 -2103.5814 -525.0420 -524.4560 -524.4414 -393.1575 -392.9811 -282.9241 -281.2776 -281.1971 -281.1802 -281.1030 -280.9143 -280.0022 -279.9470 -279.9238 -279.9059 -279.2838 -279.2464 -217.9993 -184.7790 -162.3118 -162.1483 -162.1458 -134.5339 -134.5157 -134.4617 -33.7331 -32.3522 -31.6363 -30.2882 -28.4073 -26.6627 -24.7206 -24.0285 -23.8712 -23.8351 -23.0164 -21.8542 -21.0969 -20.5805 -20.2869 -19.7852 -19.0744 -18.2601 -17.7889 -17.3413 -17.1806 -16.3558 -16.1102 -15.8746 -15.6905 -15.6331 -14.9945 -14.8046 -14.5572 -14.5016 -14.3439 -14.0743 -13.6803 -13.4304 -13.1070 -12.9096 -12.6658 -12.5804 -12.4670 -12.4122 -12.0551 -11.9091 -11.6571 -11.6269 -11.4819 -11.0177 -9.9060 -9.4906 -9.3563 -9.1888 -8.9637 -0.1528 1.1842 2.0675 3.1789 3.3367 3.5711 3.6365 3.7578 3.9807 4.1990 4.3352 4.4165 4.5304 4.7340 5.0018 5.1179 5.1638 5.3473 5.3775 5.5760 5.6494 5.7541 5.9668 6.2060 6.2204 6.2991 6.4341 6.8326 6.8490 7.1455 7.2733 7.3872 7.5337 7.7271 7.8142 7.8895 8.0304 8.1153 8.3112 8.3973 8.5218 8.7495 8.7941 8.8849 8.9658 9.1296 9.4304 9.5465 9.7501 9.8829 9.9961 10.1361 10.3069 10.3316 10.3578 10.6959 10.8600 11.0276 11.2044 11.3400 11.4152 11.7401 11.8598 11.9932 12.0626 12.1676 12.2954 12.4881 12.6696 12.8494 12.9841 13.2270 13.3780 13.4421 13.6117 13.7619 13.8192 13.8730 13.8779 14.0874 14.2316 14.3488 14.3854 14.5498 14.6113 14.7428 14.8018 14.9761 15.0897 15.1295 15.2803 15.3747 15.5131 15.6945 15.8963 15.9244 16.1815 16.4756 16.5579 16.6218 16.7957 17.0222 17.2465 17.3503 17.5945 17.6686 17.8098 18.0135 18.2216 18.4413 18.5581 18.6664 18.8408 19.1470 19.2792 19.5554 19.6321 19.8194 20.1065 20.1810 20.6196 20.7133 20.8091 20.9402 21.0668 21.2143 21.3630 21.8521 22.0701 22.1347 22.2769 22.4324 22.5895 22.7385 22.8161 23.0111 23.1256 23.1873 23.6863 23.7966 23.9297 24.3004 24.4605 24.8368 24.9045 25.0160 25.1410 25.4292 25.5044 25.7136 25.8854 26.1679 26.3153 26.4410 26.6179 26.6746 26.7854 27.1125 27.3031 27.7579 27.9239 27.9989 28.2585 28.4368 28.4476 28.6793 29.0384 29.1381 29.3622 29.5145 29.7680 29.9311 30.0401 30.2565 30.5502 30.6251 30.9899 31.1697 31.4273 31.7083 31.9797 32.1733 32.3795 32.5162 32.6045 32.7910 32.8421 33.2224 33.4186 33.6375 33.8732 34.0686 34.3501 34.5697 34.7204 34.9061 35.1821 35.4688 35.7457 35.7830 35.9347 36.0315 36.3966 36.6507 36.7912 37.0637 37.3806 37.5801 37.7655 38.0896 38.1891 38.4706 38.6874 38.8935 38.9144 38.9667 39.1554 39.7277 39.8522 40.2280 40.3662 40.6175 40.6992 40.9984 41.2054 41.2555 41.3561 41.4444 41.5172 41.5690 41.6810 41.8344 41.9568 42.2116 42.4418 42.4666 42.6034 42.7747 43.0830 43.2069 43.3957 43.6654 43.7735 43.8136 44.0271 44.2156 44.2717 44.4733 44.5793 44.7362 45.0197 45.0978 45.3311 45.4376 45.5464 45.6527 45.8398 46.0085 46.1800 46.3320 46.4686 46.6851 46.9916 47.2706 47.4589 47.6424 47.8261 48.1197 48.2038 48.4955 48.8777 49.1280 49.3475 49.5098 49.7566 50.1426 50.4775 50.7102 51.0265 51.1756 51.4279 51.6466 51.8641 52.1508 52.7310 52.9609 53.2197 53.2711 53.3584 53.6567 54.0488 54.2183 54.5287 55.0790 55.2817 55.3797 56.0218 56.2600 56.7641 57.0133 57.0438 57.3619 57.3793 57.5915 57.8607 58.3906 58.9278 59.1276 59.4127 59.5172 59.7987 59.8620 60.3629 60.4876 60.7898 61.0771 61.6954 61.9565 62.3402 62.6173 63.0573 63.5761 63.6884 63.9011 64.0699 64.3960 64.7609 65.3791 65.6064 66.0003 66.1340 66.3755 66.5559 66.8311 67.2695 67.7774 68.1404 68.2724 68.5820 68.7622 69.3721 69.7610 69.8851 70.7114 71.0312 71.2619 71.5694 71.6805 71.7779 72.1687 72.2894 72.6297 72.8036 72.9984 73.3135 73.6641 73.9226 74.2418 74.5576 74.8576 75.5113 75.7522 75.8892 75.9977 76.4076 76.7889 77.2428 77.3527 77.5536 77.9741 78.1051 78.2167 78.3166 78.8172 79.0208 79.1298 79.2351 79.5231 79.7998 79.8734 80.3306 80.5251 80.6413 80.8452 80.8825 81.0458 81.4501 81.5556 81.5999 81.7600 81.9446 82.0332 82.4918 82.6122 82.9235 83.1711 83.6083 83.9823 84.3115 84.3614 84.4682 84.8154 84.9862 85.0105 85.2190 85.4966 85.7049 85.9380 86.0219 86.1686 86.2343 86.4389 86.5436 86.7652 86.8883 87.0661 87.3217 87.4992 87.5670 87.8356 87.9018 88.2354 88.4865 88.5952 88.8135 88.8970 89.1571 89.3132 89.4709 89.5947 89.6920 90.0064 90.1799 90.3440 90.3790 90.6040 90.6970 90.9418 91.5902 91.8893 92.2081 92.5799 92.6620 92.7954 92.9802 93.3105 93.4835 93.4862 93.6841 93.7686 94.0544 94.1843 94.3934 94.5715 94.6680 94.8685 95.1791 95.5048 95.9590 96.7632 96.9149 97.1265 97.3978 97.4691 97.5764 97.7412 98.0012 98.0711 98.2234 98.6515 98.9839 99.1086 99.4054 99.7741 99.8330 100.2415 100.4707 100.6356 100.8980 101.2849 101.5138 101.7524 102.1826 102.3081 102.3838 102.4362 102.8595 102.9730 103.6030 103.7890 104.5202 104.9842 105.1125 105.2314 105.2587 105.4188 105.6341 105.8513 106.0737 106.2789 106.5684 106.7962 106.8658 107.1574 107.2871 107.4612 107.5587 107.6190 107.8867 108.2877 108.3440 108.5785 108.8484 108.9197 109.2843 109.9228 109.9899 110.0727 110.3038 110.6207 110.8961 111.1210 111.5825 111.6289 111.8339 112.1586 112.6846 112.8901 113.0495 113.2144 113.3236 113.4859 113.5797 114.1087 114.2055 114.3766 114.4754 114.7731 114.8872 115.1057 115.2213 115.2602 115.8868 116.2403 116.3065 116.9615 117.1022 117.4097 117.8184 117.9620 118.0083 118.3488 118.8191 118.9458 119.2121 119.7759 119.9674 120.1719 120.3240 120.9262 121.2715 121.5427 121.7892 122.2428 122.4657 122.5995 122.8533 123.0298 123.2204 123.8385 124.3917 125.5233 126.1185 126.4809 127.0181 127.1078 127.1819 127.2460 127.4720 127.8982 128.2906 128.4610 129.0502 129.4305 129.7166 129.8808 130.3726 131.1084 131.4364 131.7191 132.0371 132.1690 132.8185 133.0286 133.1648 133.2827 133.6093 133.6665 134.5512 134.6149 134.6832 134.7530 134.8578 134.9763 135.3815 135.8171 136.6202 136.6311 136.9194 137.5712 138.0515 138.3590 138.6401 139.1141 140.2925 140.8470 141.0640 141.6732 142.1053 142.3679 142.5758 142.8014 143.0190 143.2477 143.4175 143.6008 143.8681 144.1556 144.3779 144.6458 144.9111 145.1142 145.3727 145.9043 146.4884 147.0292 147.4017 147.4217 147.6048 147.8275 148.2143 148.2199 148.3131 148.3839 148.6706 148.9891 149.3395 149.9139 150.1523 150.3923 150.5098 150.8506 151.0793 151.6779 151.7754 152.1521 152.3879 153.0602 153.8100 154.0268 154.1338 154.4961 154.6102 154.9585 155.3171 155.7207 155.9221 156.1690 156.5917 156.7399 157.6280 157.9422 158.1233 158.1832 158.7585 160.0969 160.8475 161.6980 161.8674 162.2444 162.5957 163.2163 163.7479 166.0408 166.6778 167.7910 168.0850 168.4734 170.5285 171.2562 172.1427 172.8602 174.3515 175.7755 178.6433 179.8462 180.4970 181.9030 183.1015 184.5991 185.2573 186.4118 186.6134 187.0321 188.1613 188.4072 189.3649 189.5791 191.4078 192.5900 193.1733 195.1932 196.2901 196.7811 198.0691 201.0984 202.8914 203.3626 217.0901 227.8347 232.4203 246.5221 247.2449 260.1836 443.9493 526.2089 621.5453 631.8272 633.5202 634.1709 635.4428 636.3520 636.6081 637.3332 641.0904 646.3884 646.4585 656.9370 887.0924 896.3938 1202.9346 1204.9709 1206.3091 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 P O O O N N 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 -0.419511 0.725130 -0.307653 -0.342704 -0.331813 -0.337098 -0.290601 0.161990 0.151884 0.376846 0.041107 0.057150 -0.219847 -0.199018 -0.021411 -0.108544 -0.130241 -0.243079 -0.235258 0.106749 0.097964 0.082491 0.108631 0.152552 0.140278 0.139717 0.159961 0.089454 0.092619 0.083419 0.078427 0.092790 0.089528 0.158090 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 P O O O N N 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 16.4195 14.2749 8.3077 8.3427 8.3318 7.3371 7.2906 5.8380 5.8481 5.6232 5.9589 5.9428 6.2198 6.1990 6.0214 6.1085 6.1302 6.2431 6.2353 0.8933 0.9020 0.9175 0.8914 0.8474 0.8597 0.8603 0.8400 0.9105 0.9074 0.9166 0.9216 0.9072 0.9105 0.8419 16.0000 15.0000 8.0000 8.0000 8.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4195 0.7251 -0.3077 -0.3427 -0.3318 -0.3371 -0.2906 0.1620 0.1519 0.3768 0.0411 0.0572 -0.2198 -0.1990 -0.0214 -0.1085 -0.1302 -0.2431 -0.2353 0.1067 0.0980 0.0825 0.1086 0.1526 0.1403 0.1397 0.1600 0.0895 0.0926 0.0834 0.0784 0.0928 0.0895 0.1581 2.0140 5.5024 2.1492 2.1248 2.0707 3.0437 3.1144 3.8820 3.8240 3.9154 3.8485 3.8275 3.9263 4.0384 4.0332 3.9160 3.9229 3.9387 3.9531 0.9954 1.0008 1.0163 0.9911 1.0050 1.0204 1.0016 0.9893 1.0036 1.0076 1.0099 1.0149 1.0087 1.0048 0.9894 2.0140 5.5024 2.1492 2.1248 2.0707 3.0437 3.1144 3.8820 3.8240 3.9154 3.8485 3.8275 3.9263 4.0384 4.0332 3.9160 3.9229 3.9387 3.9531 0.9954 1.0008 1.0163 0.9911 1.0050 1.0204 1.0016 0.9893 1.0036 1.0076 1.0099 1.0149 1.0087 1.0048 0.9894 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.8962 1.0068 1.2710 1.1685 1.0564 0.8254 0.8312 1.2583 1.5755 1.2019 1.7047 1.2851 1.2089 1.2506 1.1662 0.9690 0.9805 0.9912 0.9837 0.9825 0.9756 1.5650 0.9682 1.5798 0.9753 0.9845 1.2832 0.9786 0.9845 0.9871 0.9839 0.9877 0.9783 0.9869 0.9929 0 1 1 2 1 3 1 4 2 9 3 10 4 11 5 7 5 9 6 8 6 14 7 8 7 12 8 13 9 14 10 17 10 19 10 20 11 18 11 21 11 22 12 15 12 23 13 16 13 24 14 25 15 16 15 26 16 33 17 27 17 28 17 29 18 30 18 31 18 32 -0.015515439 -1541.264971510921 8.78655 -8.68851 0.09803 -9.27219 7.24893 -2.02326 -1.25438 0.66540 -0.58898 2.10952 5.36198