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 34 35 36 S P O O O O N 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 1 2 3 3 3 3 4 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 6 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.3007,1.2804,1.3966;-1.989,.1249,.0208;-.9112,-.3631,-1.1053;3.4747,.3141,.0955;-2.5018,-1.3218,.4923;3.0685,-1.8541,-.2691;-3.2333,.7373,-.8531;4.8632,.0602,.4068;-3.4008,2.1434,-1.1989;.2934,-.9819,-.8722;5,-.4262,1.8364;5.5944,1.3636,.1708;-4.8609,2.5465,-1.1589;1.323,-.2214,-.4806;2.6837,-.7069,-.2182;.2481,-2.4337,-1.1803;-3.4681,-1.4198,1.5402;5.2462,-.6972,-.2811;-2.9797,2.3448,-2.1873;-2.831,2.7375,-.4851;-3.6839,.0917,-1.4913;6.0545,-.5772,2.0707;4.4904,-1.375,2.0021;4.6033,.3067,2.5414;5.2353,2.1536,.8325;5.4908,1.7025,-.8609;6.6576,1.2241,.3663;-4.9679,3.5974,-1.4299;-5.4579,1.9639,-1.8627;-5.2804,2.4089,-.1617;1.1556,.8388,-.3414;1.2292,-2.8925,-1.1854;-.2149,-2.5867,-2.1571;-.3721,-2.9556,-.4477;-3.653,-2.4792,1.7004;-3.0942,-.9794,2.4654;-4.4043,-.9331,1.2641; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1579.8824494746 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 4.501e-05 Time for diagonalization 0.277 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 0.423 sec 16 15 8 8 8 8 7 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.3007,1.2804,1.3966;-1.989,.1249,.0208;-.9112,-.3631,-1.1053;3.4747,.3141,.0955;-2.5018,-1.3218,.4923;3.0685,-1.8541,-.2691;-3.2333,.7373,-.8531;4.8632,.0602,.4068;-3.4008,2.1434,-1.1989;.2934,-.9819,-.8722;5,-.4262,1.8364;5.5944,1.3636,.1708;-4.8609,2.5465,-1.1589;1.323,-.2214,-.4806;2.6837,-.7069,-.2182;.2481,-2.4337,-1.1803;-3.4681,-1.4198,1.5402;5.2462,-.6972,-.2811;-2.9797,2.3448,-2.1873;-2.831,2.7375,-.4851;-3.6839,.0917,-1.4913;6.0545,-.5772,2.0707;4.4904,-1.375,2.0021;4.6033,.3067,2.5414;5.2353,2.1536,.8325;5.4908,1.7025,-.8609;6.6576,1.2241,.3663;-4.9679,3.5974,-1.4299;-5.4579,1.9639,-1.8627;-5.2804,2.4089,-.1617;1.1556,.8388,-.3414;1.2292,-2.8925,-1.1854;-.2149,-2.5867,-2.1571;-.3721,-2.9556,-.4477;-3.653,-2.4792,1.7004;-3.0942,-.9794,2.4654;-4.4043,-.9331,1.2641; 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" 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-1.3007,1.2804,1.3966;-1.989,.1249,.0208;-.9112,-.3631,-1.1053;3.4747,.3141,.0955;-2.5018,-1.3218,.4923;3.0685,-1.8541,-.2691;-3.2333,.7373,-.8531;4.8632,.0602,.4068;-3.4008,2.1434,-1.1989;.2934,-.9819,-.8722;5,-.4262,1.8364;5.5944,1.3636,.1708;-4.8609,2.5465,-1.1589;1.323,-.2214,-.4806;2.6837,-.7069,-.2182;.2481,-2.4337,-1.1803;-3.4681,-1.4198,1.5402;5.2462,-.6972,-.2811;-2.9797,2.3448,-2.1873;-2.831,2.7375,-.4851;-3.6839,.0917,-1.4913;6.0545,-.5772,2.0707;4.4904,-1.375,2.0021;4.6033,.3067,2.5414;5.2353,2.1536,.8325;5.4908,1.7025,-.8609;6.6576,1.2241,.3663;-4.9679,3.5974,-1.4299;-5.4579,1.9639,-1.8627;-5.2804,2.4089,-.1617;1.1556,.8388,-.3414;1.2292,-2.8925,-1.1854;-.2149,-2.5867,-2.1571;-.3721,-2.9556,-.4477;-3.653,-2.4792,1.7004;-3.0942,-.9794,2.4654;-4.4043,-.9331,1.2641; 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 2234 GEPOL Volume 2011.0376 GEPOL Surface-area 1163.8279 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.52929878 1579.88244947 -3068.41174825 -5185.71421592 2117.30246766 -0.02462740 -2972.26827295 1483.73897417 2.00322855 75.000029029964 75.000029029964 150.000058059927 -107.350155860070 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.2287 -2103.1057 -524.6417 -524.5012 -524.3884 -522.9023 -392.7954 -283.3430 -282.2254 -281.2106 -280.9557 -280.4467 -279.7430 -279.4655 -279.1869 -279.1857 -279.1577 -217.8188 -184.3479 -162.1263 -161.9712 -161.9678 -134.1016 -134.0756 -134.0294 -33.4466 -32.9976 -31.7953 -30.9161 -28.2148 -25.3635 -24.7638 -23.7716 -22.9396 -22.7209 -22.1533 -21.8562 -20.8769 -20.0766 -19.5658 -18.1154 -17.9083 -17.2354 -17.0508 -16.6369 -16.0993 -15.8952 -15.7844 -15.4649 -15.2483 -15.0358 -14.8558 -14.6471 -14.3167 -13.9093 -13.7975 -13.4199 -13.3502 -13.0562 -13.0285 -12.8972 -12.7020 -12.6498 -12.2507 -12.1895 -12.0009 -11.7300 -11.5704 -11.2004 -10.8657 -10.3434 -10.0754 -9.6464 -9.2433 -9.0720 0.9022 3.0445 3.3435 3.4931 3.5740 3.9437 4.0557 4.1649 4.2963 4.5186 4.5937 4.7001 4.8564 4.9951 5.0869 5.1763 5.3810 5.4810 5.5452 5.5868 5.6242 5.8462 5.9838 6.0573 6.1001 6.2560 6.4073 6.5140 6.5879 6.7540 6.7897 6.9567 7.2491 7.4636 7.5541 7.6835 7.8431 8.0207 8.1059 8.3321 8.4029 8.4864 8.7037 8.7275 8.8164 9.0561 9.3391 9.4568 9.5927 9.7672 9.9314 10.1730 10.5343 10.7777 10.8782 10.9590 11.2250 11.4207 11.4630 11.7201 11.8029 12.0050 12.2393 12.3443 12.4966 12.7278 12.9447 13.0614 13.2352 13.2961 13.3744 13.5012 13.6551 13.7183 13.7902 13.9072 14.0366 14.1254 14.2050 14.2348 14.3082 14.3900 14.7089 14.7836 14.8302 14.9205 15.0209 15.1028 15.1571 15.2283 15.2987 15.3573 15.4531 15.5495 15.5569 15.7718 15.9320 16.0232 16.3509 16.4812 16.6800 16.8827 17.1253 17.1811 17.4639 17.5671 17.8037 18.0183 18.2979 18.5227 18.6169 18.8261 19.0405 19.0985 19.3383 19.6879 19.9247 19.9438 20.0828 20.4332 20.8052 20.9613 21.0334 21.2438 21.4656 21.8147 22.0883 22.3042 22.6129 22.9296 22.9459 23.1792 23.3090 23.6027 23.7444 23.9219 24.5501 24.7386 24.8151 25.0780 25.2339 25.3334 25.5084 25.6068 25.9633 26.1438 26.2142 26.3435 26.5204 26.6169 27.1296 27.2655 27.3972 27.5462 27.6437 27.8490 27.9899 28.0372 28.1408 28.3023 28.3975 28.6203 28.6259 28.9083 28.9907 29.1668 29.2815 29.4946 29.7526 29.8835 30.0587 30.2029 30.4965 30.7017 31.1357 31.2422 31.3782 31.7020 31.8128 32.0420 32.2149 32.3617 32.4947 32.6035 32.8645 32.9921 33.2523 33.2748 33.3886 33.8816 34.1094 34.2369 34.5819 34.7006 34.8388 35.0474 35.2801 35.3488 35.6120 36.0138 36.2545 36.5213 36.7476 36.8893 37.2653 37.5109 37.7974 37.9657 38.2325 38.4777 38.5898 38.9487 38.9830 39.2725 39.5494 39.7626 40.0217 40.1460 40.2250 40.6409 40.8409 40.8805 40.9645 41.1181 41.1537 41.2600 41.4085 41.6045 41.6463 41.8189 42.0129 42.1523 42.2433 42.3680 42.4652 42.5827 42.6731 42.8432 42.9392 43.0090 43.2403 43.5599 43.6165 43.7778 43.9617 44.0855 44.2933 44.4015 44.5104 44.6444 44.8346 45.1076 45.2488 45.4434 45.5304 45.9366 46.0153 46.2621 46.3973 46.5233 46.6921 46.8828 46.9706 47.1195 47.4440 47.7975 47.8214 48.2088 48.3729 48.6127 48.7818 49.1344 49.2238 49.4232 49.6809 49.8550 50.3641 51.2199 51.6053 51.8182 52.1007 52.2772 52.7073 52.9989 53.3187 53.7328 53.9433 54.4382 54.9816 55.1501 55.7000 55.7929 55.9209 56.1102 56.9252 57.1432 57.3495 57.6639 57.7892 57.9803 58.2226 58.3638 58.9823 59.3252 59.6422 59.6769 59.8530 60.4024 60.8967 61.3445 61.4057 61.6381 62.0149 62.2467 62.6393 62.8483 63.0472 63.1635 63.6123 64.1935 64.5735 64.6846 65.0278 65.3712 65.8934 66.2031 66.7434 67.0448 67.8108 67.9545 68.5239 69.0557 69.1807 69.4541 69.9373 70.1400 70.5228 70.7558 70.9612 71.1018 71.5681 71.7361 71.8769 71.9318 72.1888 72.2789 72.4385 72.6286 73.0298 73.3132 73.4624 73.9663 74.1051 74.6194 74.9063 75.1288 75.4916 76.0531 76.3718 76.4382 76.8967 76.9470 77.4449 77.8581 78.1499 78.3048 78.4521 78.9086 78.9297 79.0131 79.1220 79.3428 79.4992 79.7562 79.8207 79.9307 80.5913 80.6254 80.8174 80.9252 81.1172 81.3070 81.3652 81.5816 81.7751 82.1042 82.2152 82.5598 82.7260 82.8715 83.0693 83.2516 83.5895 83.7253 83.9476 84.2202 84.5045 84.5178 84.6246 84.8839 85.1610 85.2375 85.3470 85.4207 85.6866 85.8505 85.9688 86.2250 86.3032 86.6995 86.8621 87.0087 87.2528 87.2846 87.4625 87.9197 87.9920 88.2377 88.4728 88.7047 88.8405 88.9147 89.1933 89.3169 89.8740 90.1013 90.1633 90.4310 90.7126 90.8141 91.1393 91.1856 91.5768 91.6932 92.2435 92.2488 92.8352 93.0554 93.1751 93.4045 93.6261 93.8451 93.9783 94.1489 94.2268 94.6629 94.9508 95.3402 95.6192 95.7570 96.1303 96.6848 96.8166 96.8772 97.1953 97.3840 97.4651 97.6382 97.7454 97.9030 97.9629 98.2379 98.3551 98.6697 98.9004 98.9588 99.3249 99.5392 100.0077 100.1370 100.2081 100.3763 100.5556 100.6260 100.6937 101.2210 101.4122 101.5610 101.7244 101.9629 102.0388 102.1556 102.3198 102.8400 103.1500 103.3857 103.6680 103.9876 104.7380 104.8999 105.1829 105.3834 105.6784 105.8746 106.2489 106.3412 106.9310 106.9853 107.2192 107.3477 107.6253 107.7732 107.9144 107.9536 108.6242 108.7028 108.8798 109.1524 109.5974 109.9330 110.0252 110.1678 110.5940 110.6774 110.7614 111.3858 111.4507 111.7085 111.9334 112.0693 112.4562 112.5247 112.6639 112.8850 112.9750 113.1184 113.1693 113.3296 113.4409 113.6155 113.7619 114.2476 114.4183 114.5135 114.7708 114.9474 115.0349 115.1677 115.4799 115.5369 115.6618 115.9671 116.2120 116.3189 116.5450 116.9252 117.2462 117.4621 117.5028 118.0130 118.4679 118.8892 118.9770 119.1285 119.4706 119.6827 120.3868 120.5073 120.8676 120.9395 121.0541 121.2414 121.5169 122.0156 122.2362 122.8640 123.1726 123.4485 124.6939 124.9017 125.1591 125.1621 125.5209 125.8287 126.5797 126.6384 126.6526 126.8347 127.0652 127.6375 128.0698 128.2644 128.6001 128.9400 129.1800 130.1478 130.5445 130.9472 131.2382 131.4922 131.8171 132.3009 132.7307 132.9191 132.9272 133.0608 133.5323 134.1431 134.2515 134.6337 134.7749 135.7854 136.2900 136.3417 136.5968 136.9506 137.2455 137.3765 137.4964 137.9569 138.6664 139.2169 139.3408 139.6121 139.8781 140.1973 140.9152 141.3603 141.8568 142.0920 142.3491 142.4934 143.1989 143.5616 143.6771 143.7776 143.9127 144.3389 144.7736 145.0766 145.4251 145.4824 145.6402 145.9079 146.4825 146.7376 146.9029 147.2737 147.5823 147.6033 147.8481 147.8927 148.2407 148.4128 148.6585 148.8091 148.8976 148.9376 149.2908 149.3504 149.5595 149.9686 150.4582 150.4809 151.1775 151.5963 151.6895 152.1894 152.3674 152.4200 152.8433 153.1822 153.2282 153.3720 153.5970 153.9599 154.3343 154.5863 154.8742 155.1943 155.4138 155.6191 155.7375 156.5247 156.7100 157.0092 157.2971 157.4067 157.8185 157.9681 158.5555 158.7994 158.9526 159.4094 159.9375 161.3561 161.7509 162.6206 164.2146 165.2063 166.2891 166.8221 167.6345 168.6908 170.3501 171.3466 172.1884 172.5278 172.8954 174.3100 176.8897 177.6312 178.6803 178.8607 180.5242 180.9129 182.2174 182.7232 184.3719 185.8895 186.0590 186.5778 187.0790 187.2792 187.6487 188.0417 189.1803 190.4054 190.6850 192.5967 193.2090 193.3935 194.4226 196.0331 196.5048 198.4823 199.0245 199.1705 202.9094 205.4652 207.2554 215.2894 227.3334 229.0117 247.1160 247.5922 259.5766 446.1771 521.4820 621.7833 631.3677 636.7490 638.9170 642.2233 642.4671 645.8317 646.0825 647.5449 648.5358 894.6432 1198.7406 1201.1293 1205.5723 1212.5385 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 S P O O O O N 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 -0.463121 0.698445 -0.359537 -0.291223 -0.349587 -0.485340 -0.257869 0.158965 -0.008133 0.266113 -0.264224 -0.251464 -0.246369 -0.283593 0.501959 -0.242533 -0.113431 0.063245 0.093192 0.081164 0.160374 0.095030 0.095630 0.089668 0.088435 0.096399 0.088954 0.086924 0.084894 0.079479 0.120198 0.108759 0.107389 0.105810 0.125304 0.104263 0.115832 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 S P O O O O N 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 16.4631 14.3016 8.3595 8.2912 8.3496 8.4853 7.2579 5.8410 6.0081 5.7339 6.2642 6.2515 6.2464 6.2836 5.4980 6.2425 6.1134 0.9368 0.9068 0.9188 0.8396 0.9050 0.9044 0.9103 0.9116 0.9036 0.9110 0.9131 0.9151 0.9205 0.8798 0.8912 0.8926 0.8942 0.8747 0.8957 0.8842 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.4631 0.6984 -0.3595 -0.2912 -0.3496 -0.4853 -0.2579 0.1590 -0.0081 0.2661 -0.2642 -0.2515 -0.2464 -0.2836 0.5020 -0.2425 -0.1134 0.0632 0.0932 0.0812 0.1604 0.0950 0.0956 0.0897 0.0884 0.0964 0.0890 0.0869 0.0849 0.0795 0.1202 0.1088 0.1074 0.1058 0.1253 0.1043 0.1158 1.9801 5.4654 2.1073 2.1370 2.0893 2.0154 3.1219 3.8166 3.8606 3.6909 3.9030 3.9328 3.9337 3.9292 4.1290 3.9537 3.8596 1.0224 0.9959 1.0231 1.0196 1.0060 1.0178 1.0069 1.0070 1.0084 1.0056 1.0084 1.0019 1.0085 1.0422 1.0317 1.0033 1.0077 0.9908 1.0007 0.9949 1.9801 5.4654 2.1073 2.1370 2.0893 2.0154 3.1219 3.8166 3.8606 3.6909 3.9030 3.9328 3.9337 3.9292 4.1290 3.9537 3.8596 1.0224 0.9959 1.0231 1.0196 1.0060 1.0178 1.0069 1.0070 1.0084 1.0056 1.0084 1.0019 1.0085 1.0422 1.0317 1.0033 1.0077 0.9908 1.0007 0.9949 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.8357 1.0760 1.1621 1.2330 0.8815 0.8415 1.1941 0.8836 1.8415 0.9056 0.9543 0.9551 0.9600 1.0021 0.9529 0.9864 0.9872 1.7474 0.9672 0.9860 0.9895 0.9842 0.9863 0.9934 0.9869 0.9907 0.9945 0.9901 1.0688 0.9847 0.9894 0.9761 0.9687 0.9771 0.9749 0.9776 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.015547640 -1488.544846418680 4.60426 -6.25646 -1.65220 3.03689 -3.03517 0.00171 -0.21493 -0.71407 -0.92900 1.89547 4.81791