Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 34 35 36 37 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 2 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 5 5 5 5 5 5 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:-.0324,-1.1235,-.7363;-.1293,1.5151,-.7729;-1.7181,.5175,.4957;-2.3105,1.8082,.835;-2.4165,-.6935,.9058;-3.3208,2.3326,-.1768;-3.3835,-1.2634,-.1258;-.6573,.5079,-.3281;-3.7937,3.7268,.2021;-4.0192,-2.5474,.3799;1.5379,-.7011,-1.5557;2.6776,-.5845,-.5897;3.3851,-1.7244,-.2126;3.043,.6429,-.0418;4.4289,-1.6434,.6973;4.0862,.7254,.8707;4.7812,-.4166,1.245;-1.5097,2.5359,.9697;-2.7883,1.6943,1.8091;-2.959,-.4519,1.8206;-1.6847,-1.4533,1.1931;-2.8719,2.3504,-1.1724;-4.1759,1.6558,-.2287;-4.1589,-.5279,-.3481;-2.8577,-1.4572,-1.0637;-2.9649,4.4366,.2181;-4.5313,4.0994,-.509;-4.256,3.737,1.1906;-4.578,-2.3786,1.3021;-4.7118,-2.9595,-.3538;-3.2652,-3.3094,.5851;1.7071,-1.52,-2.2554;1.394,.204,-2.143;3.116,-2.6845,-.6375;2.5131,1.5418,-.3282;4.9696,-2.5385,.9761;4.3585,1.6865,1.2875;5.5961,-.3506,1.9541; 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 1066 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 832 ENuc 1327.8373175390 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 8.116e-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 0.144 sec Total time needed 0.414 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:-.0324,-1.1235,-.7363;-.1293,1.5151,-.7729;-1.7181,.5175,.4957;-2.3105,1.8082,.835;-2.4165,-.6935,.9058;-3.3208,2.3326,-.1768;-3.3835,-1.2634,-.1258;-.6573,.5078,-.3281;-3.7937,3.7268,.2021;-4.0192,-2.5474,.3799;1.5379,-.7011,-1.5557;2.6776,-.5845,-.5897;3.3851,-1.7244,-.2126;3.043,.6429,-.0418;4.4289,-1.6434,.6973;4.0862,.7254,.8707;4.7812,-.4166,1.245;-1.5097,2.5359,.9697;-2.7883,1.6943,1.8091;-2.959,-.4519,1.8206;-1.6847,-1.4533,1.1931;-2.8719,2.3504,-1.1724;-4.1759,1.6558,-.2287;-4.1589,-.5279,-.3481;-2.8577,-1.4572,-1.0637;-2.9649,4.4366,.2181;-4.5313,4.0994,-.509;-4.256,3.737,1.1906;-4.578,-2.3786,1.3021;-4.7118,-2.9595,-.3538;-3.2652,-3.3094,.5851;1.7071,-1.52,-2.2554;1.394,.204,-2.143;3.116,-2.6845,-.6375;2.5131,1.5418,-.3282;4.9696,-2.5385,.9761;4.3585,1.6865,1.2875;5.5961,-.3506,1.9541; 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 "WATER" 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:-.0324,-1.1235,-.7363;-.1293,1.5151,-.7729;-1.7181,.5175,.4957;-2.3105,1.8082,.835;-2.4165,-.6935,.9058;-3.3208,2.3326,-.1768;-3.3835,-1.2634,-.1258;-.6573,.5079,-.3281;-3.7937,3.7268,.2021;-4.0192,-2.5474,.3799;1.5379,-.7011,-1.5557;2.6776,-.5845,-.5897;3.3851,-1.7244,-.2126;3.043,.6429,-.0418;4.4289,-1.6434,.6973;4.0862,.7254,.8707;4.7812,-.4166,1.245;-1.5097,2.5359,.9697;-2.7883,1.6943,1.8091;-2.959,-.4519,1.8206;-1.6847,-1.4533,1.1931;-2.8719,2.3504,-1.1724;-4.1759,1.6558,-.2287;-4.1589,-.5279,-.3481;-2.8577,-1.4572,-1.0637;-2.9649,4.4366,.2181;-4.5313,4.0994,-.509;-4.256,3.737,1.1906;-4.578,-2.3786,1.3021;-4.7118,-2.9595,-.3538;-3.2652,-3.3094,.5851;1.7071,-1.52,-2.2554;1.394,.204,-2.143;3.116,-2.6845,-.6375;2.5131,1.5418,-.3282;4.9696,-2.5385,.9761;4.3585,1.6865,1.2875;5.5961,-.3506,1.9541; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2236 GEPOL Volume 1920.7913 GEPOL Surface-area 1097.5926 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1074.41190586 1327.83731754 -2402.24922340 -4104.43993742 1702.19071402 -0.02396724 -2144.97230920 1070.56040334 2.00359765 67.999965098904 67.999965098904 135.999930197809 -87.040021629508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.6354 -522.7643 -393.4122 -283.1539 -280.4796 -280.4114 -280.3006 -280.0439 -279.6847 -279.6781 -279.6544 -279.6438 -279.6400 -279.3438 -279.3140 -279.0764 -279.0581 -219.1705 -163.4897 -163.3810 -163.2601 -31.9812 -28.9858 -26.7833 -25.1872 -24.6654 -24.2731 -23.4850 -23.4324 -22.0382 -21.8913 -20.7619 -19.5153 -19.4743 -19.0230 -18.7842 -17.5189 -16.8464 -16.4423 -16.1780 -15.5004 -15.3736 -15.1451 -15.0284 -14.9066 -14.4129 -14.1881 -14.0047 -13.7123 -13.6180 -13.4253 -13.1915 -12.9282 -12.8275 -12.6508 -12.3057 -12.1429 -11.9524 -11.8504 -11.6949 -11.6058 -11.5775 -11.1653 -9.9019 -9.5682 -9.3380 -9.2572 -8.7895 1.4712 1.6479 2.5199 2.9651 3.4226 3.7373 4.0056 4.0416 4.1385 4.2375 4.4487 4.5133 4.8329 5.1147 5.2154 5.3046 5.4659 5.5275 5.5851 5.6548 5.8940 5.9380 6.1106 6.1769 6.1933 6.2548 6.5226 6.6646 6.8588 7.0020 7.0357 7.3079 7.4337 7.5040 7.7918 7.8967 8.0181 8.1260 8.2179 8.2851 8.4382 8.5970 8.7858 8.9102 9.0521 9.1720 9.3481 9.4195 9.6356 9.9305 9.9681 10.2172 10.4070 10.5761 10.7136 10.8244 10.9133 11.1467 11.2777 11.4822 11.5769 11.6118 11.8884 12.0317 12.1265 12.1588 12.2925 12.3945 12.7462 12.8200 12.9103 13.1380 13.3177 13.4701 13.5800 13.6509 13.8252 13.9592 13.9813 14.0744 14.1901 14.2737 14.4297 14.4893 14.5598 14.6866 14.8864 14.9690 15.1838 15.2116 15.2696 15.3334 15.4458 15.5598 15.6174 15.8251 15.8998 16.0213 16.0900 16.1938 16.3254 16.3762 16.5115 16.7005 16.8526 17.0234 17.3425 17.4780 17.8094 18.1337 18.1679 18.3858 18.6297 18.7398 18.8259 19.2175 19.3686 19.5722 19.7704 20.0183 20.1278 20.1670 20.5349 20.5843 20.8012 20.9540 21.0963 21.2839 21.4775 21.8195 22.1406 22.2713 22.5627 22.8197 23.0013 23.1736 23.2827 23.3436 23.5337 23.7939 23.8679 24.1341 24.5314 24.5748 24.7534 25.0519 25.1712 25.2524 25.7412 25.9025 26.0424 26.3710 26.3982 26.6271 27.0762 27.1740 27.2146 27.6909 27.8263 28.0001 28.1632 28.5780 28.6794 28.7457 28.8766 29.0193 29.0530 29.1435 29.4134 29.4626 29.5859 29.8418 30.1191 30.3371 30.4237 30.6162 30.8775 30.9503 31.1371 31.2546 31.4072 31.8196 31.8911 32.0557 32.1461 32.4660 32.6261 32.7965 32.9585 33.3135 33.4376 33.5016 33.7017 33.7438 33.8836 34.0299 34.3981 34.4677 34.6148 34.9431 35.0183 35.2207 35.2887 35.4301 35.4694 35.6601 35.7697 36.0945 36.2880 36.3995 36.7897 37.1642 37.2758 37.6143 37.8590 38.1573 38.2472 38.6466 38.7224 38.8437 38.9018 39.0478 39.2178 39.3079 39.5764 39.8268 39.9214 40.1427 40.3620 40.6455 40.8612 41.1688 41.2637 41.4518 41.5673 41.8288 42.0290 42.1203 42.2380 42.4087 42.4558 42.5211 42.8220 42.8583 43.1127 43.2824 43.3468 43.5302 43.5460 43.7915 43.9072 44.0591 44.3750 44.4556 44.6480 44.8730 45.0123 45.1838 45.5068 45.8304 45.8878 45.9788 46.1858 46.3323 46.4419 46.5470 46.6757 46.7781 47.0823 47.2792 47.3339 47.6298 47.8892 48.1133 48.2173 48.4048 48.7322 48.8301 49.2618 49.4958 49.7669 49.9605 50.2297 50.4295 50.7710 51.1122 51.2326 51.4658 51.6448 51.9997 52.7037 52.7473 53.0122 53.3378 53.5464 53.7433 54.2062 54.6511 54.8189 55.2804 55.9166 56.0298 56.3790 56.8513 57.1335 57.2908 57.5942 57.9330 58.1557 58.5258 58.8525 59.0763 59.1572 59.5578 59.8648 60.2528 60.3922 60.5137 60.9028 61.1227 61.6633 62.0313 62.2972 62.7295 62.8826 63.2905 63.5631 64.1165 64.7543 65.0393 65.1069 65.4825 66.3175 66.4298 66.9794 67.2067 67.4683 67.7399 68.5665 68.5955 68.9955 69.9883 70.0699 70.2989 70.6750 70.8783 71.1466 71.7361 72.1422 72.4485 72.5853 72.6249 72.8935 73.2597 73.6305 73.7723 73.9271 73.9964 74.5385 74.8717 74.9327 75.3328 75.4614 75.6584 76.0701 76.0888 76.3621 76.6233 77.2280 77.3393 77.7494 77.8823 78.1354 78.2495 78.5891 78.8185 78.9154 79.1075 79.2964 79.3908 79.4824 79.8038 79.8445 80.0586 80.1369 80.4522 80.5675 80.9291 81.2998 81.3084 81.7912 81.9148 82.0297 82.3683 82.5770 82.7647 82.9571 83.1956 83.4055 83.5490 83.6267 83.7508 84.2027 84.3588 84.5761 84.7249 84.9403 85.2542 85.4969 85.5898 85.6736 85.8279 85.9800 86.0413 86.1641 86.2796 86.4646 86.6417 86.7453 86.9433 87.2475 87.4138 87.5461 87.7279 87.9585 88.0016 88.2615 88.3571 88.4872 88.6031 88.6363 88.8467 89.0298 89.1753 89.4041 89.4502 89.5739 89.7429 89.7989 90.1008 90.2553 90.5669 90.8190 90.8693 91.1885 91.2632 91.4085 91.6892 91.9689 92.4022 92.4188 92.7502 92.9115 92.9775 93.0545 93.3493 93.5220 93.5859 93.8607 94.1286 94.4106 94.5614 94.6876 94.9281 95.0267 95.2772 95.3045 95.5396 95.6774 96.1676 96.2509 96.6701 96.8324 97.1571 97.3051 97.4065 97.6488 97.8784 98.0939 98.2743 98.4183 98.5369 98.8822 98.9842 99.1778 99.3517 99.4414 99.6325 99.7712 100.3048 100.3713 100.5913 100.8418 101.1665 101.3730 101.5138 101.7463 102.1082 102.2681 102.4395 102.5557 102.6128 103.0832 103.1462 103.3758 103.4530 103.8211 104.1885 104.5227 104.6115 105.3992 105.4496 105.6400 105.7094 105.7769 105.9375 106.0655 106.3228 106.5461 106.6861 106.8706 107.1283 107.2119 107.3033 107.4448 107.7952 107.9837 108.1245 108.2326 108.2771 108.5840 108.7391 108.9914 109.3118 109.5983 109.6978 109.8716 109.9067 110.1612 110.3327 110.5114 110.8861 111.0158 111.3777 111.4336 111.5481 112.0962 112.1982 112.3163 112.4627 112.6343 112.8110 113.1883 113.4784 113.5269 113.7382 114.0682 114.3239 114.5122 114.6370 114.7846 115.0227 115.2262 115.5825 115.6573 115.7921 115.9245 116.0976 116.3257 116.3847 116.4261 116.8213 116.9654 117.0614 117.1601 117.4850 117.8006 118.0514 118.3376 118.4533 118.5827 118.7473 118.9190 119.0523 119.2555 119.3820 119.6150 119.8945 119.9726 120.1520 120.2369 120.6062 120.6430 120.7733 121.2098 121.2993 121.5268 121.8641 122.0002 122.4872 122.5856 122.9151 123.1407 124.1788 124.4640 124.6936 125.2884 125.5582 126.1595 126.5363 126.6269 126.6542 127.0218 127.6958 127.7881 128.3574 128.5314 129.0415 129.1345 129.2032 129.3389 129.7270 129.9849 130.1923 130.3753 130.6280 130.9879 131.3742 131.5697 131.8844 132.0238 132.6669 132.7409 132.8687 133.0273 133.4834 133.9489 134.0076 134.7899 135.0606 135.1876 135.2651 135.6846 135.9739 136.2354 136.5774 136.7313 136.8888 137.1482 137.3091 137.8449 138.0116 138.3558 138.6606 139.0620 139.1418 139.5603 139.9057 140.6111 141.0836 141.2495 142.5206 143.1967 143.6784 144.2545 144.5482 144.6626 144.7215 144.9957 145.4280 145.5588 145.7851 146.4865 146.6790 146.8013 147.2677 147.3488 147.6107 148.3823 148.4366 148.5510 148.8372 148.8922 149.1635 149.4398 149.5451 150.0658 150.3461 150.7774 151.0528 151.1616 151.2974 152.1575 152.3806 152.4962 152.6399 152.9310 153.1798 153.2105 153.4033 153.5381 153.9589 154.1530 154.4443 154.9961 155.2257 155.5988 156.0946 156.1564 157.4648 157.5831 157.8888 158.1805 158.2818 158.3716 158.7926 159.0777 159.1078 159.6349 160.2990 160.4577 161.1084 161.3212 163.0909 164.3429 165.4153 168.0338 168.3190 168.9269 169.5182 171.7199 176.5393 177.8261 180.3286 183.2950 184.9503 187.8686 188.8327 189.4370 190.5512 193.1555 194.9379 198.0107 200.8489 247.8202 258.1562 263.1898 544.7269 618.0218 632.1337 633.8136 634.7554 635.6769 636.8577 638.0268 639.1132 640.3000 641.6497 642.8613 646.1191 646.4328 659.0260 902.6883 1199.0745 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.118426 -0.549445 -0.127711 -0.039498 -0.090006 -0.097863 -0.085755 0.320921 -0.276983 -0.274874 -0.058096 0.033775 -0.221809 -0.193475 -0.142582 -0.151046 -0.180846 0.092170 0.104065 0.107861 0.107944 0.069180 0.072058 0.077079 0.060547 0.085136 0.092088 0.081972 0.083294 0.093318 0.084575 0.144937 0.126308 0.142433 0.145889 0.161122 0.160822 0.160920 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 16.1184 8.5494 7.1277 6.0395 6.0900 6.0979 6.0858 5.6791 6.2770 6.2749 6.0581 5.9662 6.2218 6.1935 6.1426 6.1510 6.1808 0.9078 0.8959 0.8921 0.8921 0.9308 0.9279 0.9229 0.9395 0.9149 0.9079 0.9180 0.9167 0.9067 0.9154 0.8551 0.8737 0.8576 0.8541 0.8389 0.8392 0.8391 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1184 -0.5494 -0.1277 -0.0395 -0.0900 -0.0979 -0.0858 0.3209 -0.2770 -0.2749 -0.0581 0.0338 -0.2218 -0.1935 -0.1426 -0.1510 -0.1808 0.0922 0.1041 0.1079 0.1079 0.0692 0.0721 0.0771 0.0605 0.0851 0.0921 0.0820 0.0833 0.0933 0.0846 0.1449 0.1263 0.1424 0.1459 0.1611 0.1608 0.1609 2.3214 1.9400 3.2148 3.8184 3.8719 3.8514 3.8220 4.2500 3.9524 3.9503 3.7601 3.5853 3.9858 3.9270 3.8749 3.9052 3.9057 1.0195 1.0049 1.0016 1.0102 1.0168 1.0118 1.0138 1.0324 1.0011 1.0027 1.0007 1.0013 1.0030 1.0013 1.0030 1.0321 1.0049 1.0196 0.9890 0.9905 0.9895 2.3214 1.9400 3.2148 3.8184 3.8719 3.8514 3.8220 4.2500 3.9524 3.9503 3.7601 3.5853 3.9858 3.9270 3.8749 3.9052 3.9057 1.0195 1.0049 1.0016 1.0102 1.0168 1.0118 1.0138 1.0324 1.0011 1.0027 1.0007 1.0013 1.0030 1.0013 1.0030 1.0321 1.0049 1.0196 0.9890 0.9905 0.9895 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1616 0.9124 1.7252 0.8827 0.9097 1.3360 0.9187 0.9941 0.9941 0.9231 0.9876 0.9822 0.9371 1.0044 1.0048 0.9338 1.0005 1.0050 0.9975 0.9968 0.9923 0.9939 0.9962 0.9946 0.8772 0.9889 0.9904 1.3620 1.3426 1.4460 0.9926 1.4459 0.9724 1.3992 0.9812 1.4089 0.9804 0.9803 0 7 0 10 1 7 2 3 2 4 2 7 3 5 3 17 3 18 4 6 4 19 4 20 5 8 5 21 5 22 6 9 6 23 6 24 8 25 8 26 8 27 9 28 9 29 9 30 10 11 10 31 10 32 11 12 11 13 12 14 12 33 13 15 13 34 14 16 14 35 15 16 15 36 16 37 -0.015943039 -1074.427848901113 -22.00962 20.86903 -1.14058 3.95674 -4.74814 -0.79140 3.97140 -3.24077 0.73063 1.56878 3.98752