Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 38 39 O N N C C C 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 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 248.19469999999984 AuxInfo=1/0/N:20,6,7,13,11,12,8,9,18,19,15,16,17,5,14,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40nO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s11s12;s3;s14;s14;;s15s17;s16s17;s17;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s3;/rC:1.2277,-.9844,-1.8804;.4465,-.8499,.2446;-.988,-.7225,-1.5752;1.7416,-.7808,.9194;2.5527,.3942,.3795;2.473,-2.119,.8164;1.4388,-.5073,2.3959;3.919,.3041,.1368;1.9261,1.6231,.1689;.2911,-.8539,-1.0924;4.6397,1.4062,-.3108;2.6405,2.7227,-.28;4.0047,2.6194,-.5238;-2.1767,-.5108,-.8592;-3.2993,-1.2809,-1.1593;-2.2896,.4877,.1045;-4.6124,-.093,.4948;-4.4963,-1.0643,-.4991;-3.4873,.673,.7811;-5.9128,.1246,1.2085;3.3622,-2.1325,1.4467;1.8173,-2.9164,1.1664;2.7779,-2.3524,-.2022;.8784,.4199,2.5251;2.3667,-.422,2.9597;.8557,-1.3224,2.8295;-.3692,-.7946,.8338;4.4437,-.6299,.2863;.8623,1.7263,.3498;5.7012,1.3076,-.4985;2.1297,3.6633,-.4419;4.5637,3.4756,-.8783;-3.2311,-2.0538,-1.9153;-1.4531,1.14,.3228;-5.3551,-1.6739,-.7547;-3.5454,1.4474,1.5366;-5.8009,.8197,2.0395;-6.3124,-.8094,1.6054;-6.6697,.5341,.5368;-1.0914,-1.0219,-2.5341; 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 1200 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 900 ENuc 1505.3666489995 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 5.758e-06 Time for diagonalization 0.319 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.182 sec Total time needed 0.505 sec 8 7 7 6 6 6 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 1 248.19469999999984 AuxInfo=1/0/N:20,6,7,13,11,12,8,9,18,19,15,16,17,5,14,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40nO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s11s12;s3;s14;s14;;s15s17;s16s17;s17;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s3;/rC:1.2277,-.9844,-1.8804;.4465,-.8499,.2446;-.988,-.7225,-1.5752;1.7416,-.7808,.9194;2.5527,.3942,.3795;2.473,-2.119,.8164;1.4388,-.5073,2.3959;3.9191,.3041,.1368;1.9261,1.6231,.1689;.2911,-.8539,-1.0924;4.6397,1.4062,-.3108;2.6405,2.7227,-.28;4.0047,2.6194,-.5238;-2.1767,-.5108,-.8592;-3.2993,-1.2809,-1.1593;-2.2896,.4877,.1045;-4.6123,-.093,.4948;-4.4963,-1.0643,-.4991;-3.4873,.673,.7811;-5.9128,.1246,1.2085;3.3622,-2.1325,1.4467;1.8173,-2.9164,1.1664;2.7779,-2.3524,-.2022;.8784,.4199,2.5251;2.3667,-.422,2.9597;.8557,-1.3224,2.8295;-.3692,-.7946,.8338;4.4437,-.6299,.2863;.8623,1.7263,.3498;5.7012,1.3076,-.4985;2.1297,3.6633,-.4419;4.5637,3.4756,-.8783;-3.2311,-2.0538,-1.9153;-1.4531,1.14,.3228;-5.3551,-1.6739,-.7547;-3.5454,1.4474,1.5366;-5.8009,.8197,2.0395;-6.3124,-.8094,1.6054;-6.6697,.5341,.5368;-1.0914,-1.0219,-2.5341; 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" 248.19469999999984 AuxInfo=1/0/N:20,6,7,13,11,12,8,9,18,19,15,16,17,5,14,10,4,3,2,1/E:(2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:40nO1NNCC3CCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s4;s4;s5;s5;s1s2s3;s8;s9;s11s12;s3;s14;s14;;s15s17;s16s17;s17;s6;s6;s6;s7;s7;s7;s2;s8;s9;s11;s12;s13;s15;s16;s18;s19;s20;s20;s20;s3;/rC:1.2277,-.9844,-1.8804;.4465,-.8499,.2446;-.988,-.7225,-1.5752;1.7416,-.7808,.9194;2.5527,.3942,.3795;2.473,-2.119,.8164;1.4388,-.5073,2.3959;3.919,.3041,.1368;1.9261,1.6231,.1689;.2911,-.8539,-1.0924;4.6397,1.4062,-.3108;2.6405,2.7227,-.28;4.0047,2.6194,-.5238;-2.1767,-.5108,-.8592;-3.2993,-1.2809,-1.1593;-2.2896,.4877,.1045;-4.6124,-.093,.4948;-4.4963,-1.0643,-.4991;-3.4873,.673,.7811;-5.9128,.1246,1.2085;3.3622,-2.1325,1.4467;1.8173,-2.9164,1.1664;2.7779,-2.3524,-.2022;.8784,.4199,2.5251;2.3667,-.422,2.9597;.8557,-1.3224,2.8295;-.3692,-.7946,.8338;4.4437,-.6299,.2863;.8623,1.7263,.3498;5.7012,1.3076,-.4985;2.1297,3.6633,-.4419;4.5637,3.4756,-.8783;-3.2311,-2.0538,-1.9153;-1.4531,1.14,.3228;-5.3551,-1.6739,-.7547;-3.5454,1.4474,1.5366;-5.8009,.8197,2.0395;-6.3124,-.8094,1.6054;-6.6697,.5341,.5368;-1.0914,-1.0219,-2.5341; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2332 GEPOL Volume 1944.5653 GEPOL Surface-area 1121.9176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -844.70559566 1505.36664900 -2350.07224466 -4134.62635838 1784.55411372 -0.04178611 -1685.54465990 840.83906424 2.00459842 72.000051279449 72.000051279449 144.000102558897 -83.957323086189 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -522.3798 -393.0943 -392.9002 -283.2634 -281.1546 -280.9362 -279.9322 -279.8985 -279.7192 -279.7093 -279.6545 -279.6521 -279.6421 -279.6344 -279.5835 -279.5818 -279.5799 -279.2705 -279.2364 -279.0913 -32.0023 -28.9575 -28.3772 -26.6264 -26.4716 -24.8156 -24.0453 -23.5724 -23.4483 -23.1152 -21.8756 -21.7668 -20.3841 -19.7692 -19.5217 -19.3078 -19.0844 -18.2048 -17.8390 -17.2868 -16.7665 -15.8250 -15.5447 -15.3470 -15.2541 -14.8545 -14.8118 -14.6817 -14.5532 -14.2336 -14.1015 -14.0828 -13.9806 -13.4852 -13.1724 -12.9512 -12.8672 -12.7136 -12.6513 -12.6010 -12.1937 -12.0596 -11.7731 -11.5670 -11.4743 -10.6911 -10.3036 -9.7520 -9.3999 -9.2973 -9.0164 -8.2750 1.5184 1.6765 1.7423 1.7907 3.2787 3.6376 3.8138 4.0186 4.0329 4.2228 4.4910 4.7752 4.8390 4.9153 5.0963 5.2092 5.2277 5.4386 5.6202 5.6789 5.8414 5.9245 6.0539 6.1794 6.3156 6.4297 6.5535 6.6496 6.7406 6.8166 6.9876 7.1972 7.4242 7.5022 7.5476 7.9056 7.9717 8.1364 8.2851 8.3278 8.4366 8.4443 8.5889 8.7287 8.8933 9.0883 9.1969 9.3763 9.4453 9.6686 9.6812 9.9424 10.0487 10.1799 10.3464 10.4766 10.6169 10.8233 10.9270 11.0049 11.0960 11.3082 11.4600 11.5525 11.6781 11.8955 11.9528 12.0827 12.1645 12.2823 12.3712 12.4583 12.6068 12.7482 12.9357 13.0433 13.1204 13.3134 13.3771 13.5606 13.7030 13.8370 13.9116 13.9457 13.9946 14.2077 14.2451 14.3400 14.4551 14.5234 14.5706 14.7718 14.7992 14.9137 15.0203 15.1609 15.2246 15.3580 15.4088 15.6283 15.8054 15.9134 15.9688 16.1732 16.2509 16.3782 16.4252 16.5185 16.7279 16.9709 17.0668 17.4237 17.4770 17.5830 17.8731 18.1855 18.2669 18.5661 18.6270 18.7642 19.1175 19.2268 19.4895 19.5299 19.9187 19.9584 20.1751 20.3631 20.4881 20.6134 20.7634 20.8240 20.9337 21.1907 21.3012 21.4994 21.7037 21.7601 21.9293 22.1070 22.1417 22.2909 22.4761 22.6624 22.9284 22.9737 23.2045 23.3980 23.4746 23.6248 24.0425 24.2165 24.4227 24.6052 24.7276 24.8543 25.0636 25.1509 25.3729 25.4460 25.5832 25.6776 25.8308 26.1286 26.3024 26.6237 26.8643 26.9669 27.1602 27.3218 27.4762 27.6240 27.8119 28.1815 28.2345 28.3568 28.5625 28.7856 28.9400 29.0289 29.2614 29.4672 29.6658 29.7225 29.8363 29.9265 30.0794 30.1983 30.3998 30.6257 30.6621 30.9446 31.1591 31.2649 31.4835 31.5782 31.9387 32.1324 32.3279 32.4939 32.5884 32.8122 32.8973 33.2337 33.4605 33.5836 33.6825 33.9093 34.0963 34.1284 34.3790 34.4976 34.6231 34.9352 35.0230 35.2233 35.4907 35.5732 35.8688 35.9189 36.0326 36.2207 36.2990 36.4430 36.6476 36.7864 37.0983 37.2612 37.4770 37.6558 37.9354 37.9793 38.0845 38.4558 38.6445 38.6824 38.7865 38.9868 39.0036 39.2291 39.3620 39.6251 39.7305 39.8359 40.1470 40.2761 40.4591 40.5565 40.6785 40.7485 41.1523 41.1966 41.4002 41.6244 41.8079 41.9563 42.0704 42.2558 42.3554 42.8027 42.8604 42.9788 43.2575 43.2886 43.3299 43.4208 43.7478 43.9645 44.0576 44.1635 44.4477 44.5461 44.6036 44.9449 45.0182 45.1260 45.3885 45.5486 45.5890 45.9285 46.0364 46.1145 46.3807 46.4798 46.7962 46.9105 46.9599 47.1458 47.3867 47.5554 47.7422 48.0069 48.1116 48.2276 48.4226 48.6381 48.9673 49.0252 49.4084 49.5816 49.8855 50.2410 50.4376 50.7037 50.8364 50.9674 51.0809 51.4747 51.6841 52.1344 52.3663 52.5543 53.0661 53.1970 53.5626 53.7973 54.2609 54.3184 54.5546 55.0135 55.1713 55.7186 55.8996 56.4082 56.8892 57.2011 57.3999 57.6164 57.7465 58.0092 58.3142 58.7955 58.8293 59.1170 59.2171 59.3150 59.7644 60.0606 60.4277 60.6377 60.7956 60.9076 61.4442 61.9358 62.2744 62.3972 62.9086 63.3279 63.5487 63.9035 64.1927 64.7545 65.0535 65.1907 65.3667 65.6676 66.0537 66.1803 66.8078 67.1727 67.4446 67.5492 67.8577 68.2225 68.2456 68.5142 68.8701 69.1186 70.0991 70.1481 70.5599 70.8331 71.2831 71.4301 71.7786 72.1067 72.3793 72.8915 73.1423 73.4537 73.8072 74.2285 74.6690 74.8605 75.0765 75.3033 75.5011 75.9999 76.1263 76.2158 76.4429 76.5755 76.6491 76.9788 77.2842 77.5398 77.6334 77.8100 78.1051 78.1839 78.3148 78.4178 78.7294 78.9949 79.0943 79.3075 79.4421 79.5110 79.6291 79.9309 79.9907 80.3043 80.3455 80.6454 80.7185 81.1002 81.3018 81.3336 81.5970 81.6920 81.8783 82.1892 82.2622 82.3868 82.5443 82.7690 82.8354 82.9987 83.1271 83.7119 83.7862 83.9568 84.2643 84.4260 84.4752 84.5254 84.6414 84.9564 85.1138 85.1982 85.3383 85.4540 85.6436 85.7246 85.8694 85.9264 86.0346 86.1937 86.3604 86.4774 86.5611 86.6960 86.8538 87.0305 87.1271 87.3018 87.4623 87.5592 87.8039 88.0759 88.3092 88.3819 88.7187 88.7742 88.8976 89.1770 89.3230 89.3995 89.6119 89.7235 89.8734 90.1879 90.3495 90.3964 90.6146 90.7845 90.8700 91.2230 91.5309 91.6106 91.8527 92.0080 92.1078 92.3476 92.5587 92.6240 92.8978 92.9194 93.0322 93.1542 93.4569 93.7262 93.7670 93.8100 93.9250 93.9509 94.0692 94.3156 94.6623 94.7785 94.8443 94.9064 95.0697 95.2816 95.3736 95.7238 95.8002 96.0017 96.1802 96.4069 96.4574 96.5365 96.6181 96.9084 97.2101 97.3265 97.5202 97.7483 97.9126 98.0229 98.1586 98.3066 98.3545 98.6514 98.8430 99.0353 99.2430 99.2488 99.3934 99.5425 99.7082 99.8150 100.0914 100.2845 100.3408 100.5010 100.7253 101.1011 101.1566 101.3993 101.4166 101.9660 102.6806 102.7181 103.0064 103.1583 103.2511 103.5404 103.6136 103.8186 104.0897 104.1808 104.3677 104.7589 104.8779 105.0527 105.2502 105.4850 105.5642 105.8252 105.8987 106.0980 106.2759 106.3096 106.4036 106.8261 107.1074 107.1886 107.3749 107.6037 107.7231 107.8852 107.9423 108.1097 108.3426 108.3798 108.9360 109.1960 109.2231 109.4286 109.5940 109.8872 109.9401 110.1408 110.4782 110.5359 110.7203 110.9507 111.1237 111.2666 111.6056 111.9114 112.1514 112.3491 112.3888 112.5098 112.7555 112.8676 113.0661 113.2728 113.3875 113.5855 113.8801 114.1067 114.3479 114.4896 114.8102 115.1180 115.3128 115.3303 115.5303 115.6417 115.7995 115.9745 116.0953 116.1830 116.4197 116.7589 116.8710 116.9954 117.1907 117.5187 117.6099 117.6775 117.8051 117.8508 118.0924 118.3938 118.5465 118.7729 118.8230 119.0070 119.2826 119.3090 119.4910 119.5680 119.7112 119.9689 120.1004 120.1234 120.2007 120.3557 120.3688 120.9084 121.0168 121.0661 121.8229 121.9710 122.0665 122.6352 122.7884 123.1678 123.2785 123.4361 123.7424 124.1637 124.5597 124.6548 124.8247 125.5531 126.1092 126.2056 126.3299 126.8489 127.0941 127.2144 127.3314 127.5260 128.2171 128.5805 128.8878 129.0550 129.2805 129.4215 129.7556 130.0059 130.4153 130.5622 130.6008 130.7000 131.3102 131.4444 131.6588 132.0013 132.0937 132.2542 132.6059 132.6660 132.9873 133.1631 133.2205 133.3120 133.5545 133.5969 133.9118 133.9465 134.1733 134.6203 134.8851 134.9900 135.1480 135.3521 135.7464 136.1706 136.5047 137.0373 137.3125 137.8035 138.0602 138.4263 138.8761 139.1164 139.2549 139.3293 139.8543 140.0793 140.6668 141.0160 141.3976 142.3280 142.6257 142.7381 143.1268 143.6523 143.8268 144.1176 144.3508 144.6907 145.0948 145.3873 145.5693 145.8140 146.0140 146.2984 146.5340 146.6947 146.8357 147.2404 147.5271 147.9716 148.3107 148.5190 148.8101 148.9317 149.0100 149.2207 149.3066 149.7113 150.0171 150.2433 150.6007 150.8284 151.1974 151.2416 151.4125 151.5962 151.7008 152.2393 152.5397 153.1699 153.4542 153.9468 154.4365 154.8486 155.2019 155.4595 155.9474 156.2778 156.5225 156.8832 157.1439 157.6796 157.9289 158.6482 158.9136 159.2660 159.4588 159.8261 160.1732 160.3149 160.5974 161.0839 161.2373 162.1490 163.2301 164.3601 165.5274 166.2227 167.1579 168.2235 168.4430 169.5332 170.7748 172.4198 172.9809 175.0717 175.5752 178.3259 179.1342 180.1757 182.3176 184.8077 185.5241 186.7021 189.3840 194.4566 196.0454 201.5659 619.6186 621.4216 629.5471 631.7488 634.0593 634.6409 635.3855 636.3921 636.6104 637.7101 638.3782 646.9195 647.7160 648.6534 650.9143 657.8250 659.1395 900.5724 908.1074 1201.3410 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 38 39 O N N C C C 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 -0.592821 -0.259044 -0.181430 0.409775 -0.061482 -0.343029 -0.320335 -0.166609 -0.230821 0.415566 -0.165705 -0.205508 -0.160138 0.113819 -0.198115 -0.220354 -0.005616 -0.165994 -0.179424 -0.204365 0.099824 0.103894 0.105985 0.113128 0.106287 0.114216 0.184629 0.145428 0.172274 0.158276 0.155362 0.160926 0.148186 0.199532 0.144848 0.141524 0.092539 0.100691 0.102247 0.171834 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 O N N C C C 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 8.5928 7.2590 7.1814 5.5902 6.0615 6.3430 6.3203 6.1666 6.2308 5.5844 6.1657 6.2055 6.1601 5.8862 6.1981 6.2204 6.0056 6.1660 6.1794 6.2044 0.9002 0.8961 0.8940 0.8869 0.8937 0.8858 0.8154 0.8546 0.8277 0.8417 0.8446 0.8391 0.8518 0.8005 0.8552 0.8585 0.9075 0.8993 0.8978 0.8282 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 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 -0.5928 -0.2590 -0.1814 0.4098 -0.0615 -0.3430 -0.3203 -0.1666 -0.2308 0.4156 -0.1657 -0.2055 -0.1601 0.1138 -0.1981 -0.2204 -0.0056 -0.1660 -0.1794 -0.2044 0.0998 0.1039 0.1060 0.1131 0.1063 0.1142 0.1846 0.1454 0.1723 0.1583 0.1554 0.1609 0.1482 0.1995 0.1448 0.1415 0.0925 0.1007 0.1022 0.1718 1.9051 3.1375 3.1478 3.6334 3.5816 3.9384 3.9157 3.9216 3.9583 4.3355 3.9236 3.9634 3.8804 3.7714 3.9816 3.9416 3.7164 3.9290 3.9663 3.8945 1.0011 1.0115 1.0162 0.9996 1.0051 1.0017 1.0055 1.0016 0.9914 0.9923 0.9940 0.9889 1.0042 0.9719 0.9986 1.0046 1.0046 0.9966 0.9944 1.0209 1.9051 3.1375 3.1478 3.6334 3.5816 3.9384 3.9157 3.9216 3.9583 4.3355 3.9236 3.9634 3.8804 3.7714 3.9816 3.9416 3.7164 3.9290 3.9663 3.8945 1.0011 1.0115 1.0162 0.9996 1.0051 1.0017 1.0055 1.0016 0.9914 0.9923 0.9940 0.9889 1.0042 0.9719 0.9986 1.0046 1.0046 0.9966 0.9944 1.0209 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.8415 0.8763 1.2363 0.9576 1.1806 0.9682 0.9531 0.9011 0.9243 0.9285 1.3604 1.3103 0.9932 0.9957 0.9942 0.9778 0.9919 0.9866 1.4409 0.9737 1.4894 0.9706 1.4192 0.9848 1.3971 0.9899 0.9814 1.3755 1.3670 1.4723 0.9851 1.4618 0.9458 1.3635 1.3898 0.9457 0.9892 0.9886 0.9991 0.9873 0.9773 0 9 1 3 1 9 1 26 2 9 2 13 2 39 3 4 3 5 3 6 4 7 4 8 5 20 5 21 5 22 6 23 6 24 6 25 7 10 7 27 8 11 8 28 10 12 10 29 11 12 11 30 12 31 13 14 13 15 14 17 14 32 15 18 15 33 16 17 16 18 16 19 17 34 18 35 19 36 19 37 19 38 -0.018874838 -844.724470499401 -3.81552 1.86481 -1.95071 -1.40706 1.44506 0.03800 10.85003 -9.04778 1.80224 2.65609 6.75123