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 38 39 40 Cl O O N 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 H H 1 2 2 3 4 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 5 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.97,3.2107,.9544;-2.1224,.3417,-1.0271;-.8149,2.2058,1.1984;-.3376,.1324,.4396;.6088,-.8214,-.0493;.8377,-1.9869,.6882;1.2515,-.5897,-1.2735;-1.7371,-.1537,.2241;.2307,-2.2291,2.0444;1.7119,-2.938,.1673;-3.3617,-.1592,-1.5137;2.1268,-1.56,-1.7503;.0044,1.3423,.9573;2.351,-2.7298,-1.0418;1.0644,.6822,-2.0456;1.2012,-1.8787,3.1693;-4.5459,.4352,-.7678;-3.4142,.1574,-2.995;1.4667,1.5409,1.3177;-2.3176,.2863,1.0393;-1.8723,-1.2403,.2637;-.6906,-1.6633,2.1807;-.0431,-3.2834,2.1247;1.8921,-3.8508,.7232;-3.3778,-1.2517,-1.3866;2.6335,-1.396,-2.6935;3.0267,-3.4791,-1.4344;1.5966,1.5175,-1.5827;1.4632,.5778,-3.0539;.0193,.9719,-2.1284;.7543,-2.0873,4.1424;1.4718,-.8224,3.1492;2.1225,-2.4582,3.0956;-4.5407,.1784,.2928;-4.5576,1.5236,-.8546;-5.4797,.0552,-1.1844;-3.4068,1.2349,-3.1719;-4.3274,-.2456,-3.4335;-2.5693,-.2836,-3.5262;2.1548,.8671,.8175;1.5695,1.3883,2.3932; 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 1175 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 908 ENuc 1671.3781870341 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 [canigo2:150476] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:150476] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:150476] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port Smallest eigenvalue 3.187e-06 Time for diagonalization 0.298 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.595 sec Total time needed 0.910 sec 17 8 8 7 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 1 1 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.97,3.2107,.9544;-2.1224,.3417,-1.0271;-.8149,2.2058,1.1984;-.3376,.1324,.4396;.6088,-.8214,-.0493;.8377,-1.9869,.6882;1.2515,-.5897,-1.2735;-1.7371,-.1537,.2241;.2307,-2.2291,2.0444;1.7119,-2.938,.1673;-3.3617,-.1592,-1.5137;2.1268,-1.56,-1.7503;.0044,1.3423,.9573;2.351,-2.7298,-1.0418;1.0644,.6822,-2.0456;1.2012,-1.8787,3.1693;-4.5459,.4352,-.7678;-3.4142,.1574,-2.995;1.4667,1.5409,1.3177;-2.3176,.2863,1.0393;-1.8723,-1.2403,.2637;-.6906,-1.6633,2.1807;-.0431,-3.2834,2.1247;1.8922,-3.8508,.7232;-3.3778,-1.2517,-1.3866;2.6335,-1.396,-2.6935;3.0267,-3.4791,-1.4344;1.5966,1.5175,-1.5827;1.4632,.5778,-3.0539;.0193,.9719,-2.1284;.7543,-2.0873,4.1424;1.4718,-.8224,3.1492;2.1225,-2.4582,3.0956;-4.5407,.1784,.2928;-4.5576,1.5236,-.8546;-5.4797,.0552,-1.1844;-3.4068,1.2349,-3.1719;-4.3274,-.2456,-3.4335;-2.5693,-.2836,-3.5262;2.1548,.8671,.8175;1.5695,1.3883,2.3932; 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" 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.97,3.2107,.9544;-2.1224,.3417,-1.0271;-.8149,2.2058,1.1984;-.3376,.1324,.4396;.6088,-.8214,-.0493;.8377,-1.9869,.6882;1.2515,-.5897,-1.2735;-1.7371,-.1537,.2241;.2307,-2.2291,2.0444;1.7119,-2.938,.1673;-3.3617,-.1592,-1.5137;2.1268,-1.56,-1.7503;.0044,1.3423,.9573;2.351,-2.7298,-1.0418;1.0644,.6822,-2.0456;1.2012,-1.8787,3.1693;-4.5459,.4352,-.7678;-3.4142,.1574,-2.995;1.4667,1.5409,1.3177;-2.3176,.2863,1.0393;-1.8723,-1.2403,.2637;-.6906,-1.6633,2.1807;-.0431,-3.2834,2.1247;1.8921,-3.8508,.7232;-3.3778,-1.2517,-1.3866;2.6335,-1.396,-2.6935;3.0267,-3.4791,-1.4344;1.5966,1.5175,-1.5827;1.4632,.5778,-3.0539;.0193,.9719,-2.1284;.7543,-2.0873,4.1424;1.4718,-.8224,3.1492;2.1225,-2.4582,3.0956;-4.5407,.1784,.2928;-4.5576,1.5236,-.8546;-5.4797,.0552,-1.1844;-3.4068,1.2349,-3.1719;-4.3274,-.2456,-3.4335;-2.5693,-.2836,-3.5262;2.1548,.8671,.8175;1.5695,1.3883,2.3932; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2400 GEPOL Volume 2120.7030 GEPOL Surface-area 1202.4333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 2.0s) Overall time for CPCM initialization 2.1s -1250.37001614 1671.37818703 -2921.74820317 -5030.47222062 2108.72401744 -0.02938937 -2496.41044547 1246.04042933 2.00347468 75.999926195796 75.999926195796 151.999852391592 -99.062842458822 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 -2765.0060 -523.5310 -522.7937 -393.6218 -282.9557 -281.7910 -281.3856 -280.9691 -280.8269 -280.1441 -280.0794 -279.7342 -279.6200 -279.6097 -279.5770 -279.2945 -279.2147 -279.0932 -279.0725 -260.2717 -199.1124 -198.8663 -198.8647 -32.2660 -31.6333 -29.2111 -26.7012 -26.6065 -24.9415 -24.5208 -23.9523 -23.0451 -22.9053 -21.8367 -21.7798 -21.1671 -20.3891 -19.8375 -18.9150 -18.5550 -17.9878 -17.3186 -16.8338 -16.6597 -16.0392 -15.8130 -15.4615 -15.3416 -14.8448 -14.5479 -14.5170 -14.3813 -14.2576 -13.9507 -13.8331 -13.6834 -13.4802 -13.3038 -13.1188 -13.0208 -12.8725 -12.7004 -12.3201 -12.2097 -12.0907 -12.0107 -11.6386 -11.5833 -11.2472 -11.0237 -10.8661 -10.3559 -9.9044 -9.8279 -9.0633 -8.9672 1.4759 1.6298 1.9505 3.0463 3.3137 3.7085 3.8836 3.9880 4.1955 4.3381 4.5196 4.6824 4.9304 4.9809 5.1494 5.3047 5.4448 5.5008 5.5429 5.6095 5.8253 5.9198 6.0372 6.2086 6.3976 6.5019 6.5562 6.6758 6.7104 6.8350 6.9612 7.1551 7.2118 7.3634 7.5239 7.7148 7.8030 7.8431 8.3030 8.3434 8.3707 8.5902 8.7090 8.8643 8.9615 9.1330 9.2521 9.3759 9.6789 9.7681 9.8409 10.0040 10.1863 10.3257 10.4319 10.6456 10.8418 10.9120 11.1634 11.1958 11.3555 11.4112 11.5271 11.8777 11.9385 11.9927 12.0698 12.1963 12.3538 12.4442 12.6311 12.6832 12.9393 13.0177 13.1570 13.2590 13.3199 13.4616 13.4838 13.5585 13.7342 13.8298 13.9644 14.0703 14.0837 14.2176 14.2402 14.4539 14.6042 14.6683 14.7203 14.8221 14.9507 14.9763 15.0355 15.2536 15.3473 15.3942 15.5709 15.6790 15.7809 15.8806 16.0254 16.1252 16.3079 16.4013 16.5121 16.6839 16.8252 16.9976 17.1747 17.3838 17.5271 17.7336 17.8066 17.9319 18.0293 18.2555 18.5946 18.8493 19.0432 19.1497 19.2790 19.3718 19.8093 20.1138 20.2842 20.3483 20.4378 20.6371 20.7389 20.9413 21.1281 21.3313 21.5533 21.7657 22.1076 22.2499 22.3545 22.5102 22.7841 22.8723 22.9433 23.2342 23.4785 23.5610 23.6624 23.8033 24.1583 24.2857 24.4224 24.7333 24.9517 25.1889 25.2868 25.5530 25.6483 25.8589 25.9151 26.1026 26.2467 26.4672 26.9058 27.0426 27.1622 27.4489 27.5666 27.6820 27.8825 27.9414 28.1581 28.3009 28.5216 28.6376 28.7662 28.8267 29.0873 29.2127 29.2668 29.4792 29.6111 29.9296 30.0205 30.2925 30.3249 30.5770 30.6476 30.7881 30.9853 31.1728 31.3003 31.5103 31.6340 31.8206 31.8924 32.0416 32.4811 32.5435 32.8414 32.8846 33.0709 33.1738 33.4306 33.4789 33.7084 33.8181 34.0990 34.2213 34.4602 34.5882 34.7091 34.8546 34.9796 35.1685 35.5283 35.6275 35.8208 36.0762 36.1318 36.3622 36.5656 36.7801 36.8955 37.0415 37.2349 37.4476 37.7186 37.9050 38.0262 38.0929 38.3226 38.5871 38.8938 38.9393 39.0928 39.3474 39.4804 39.6900 39.8592 39.8738 40.3565 40.4065 40.5691 40.6243 40.9088 41.1202 41.2623 41.3699 41.3883 41.7913 41.9938 42.0910 42.3479 42.4566 42.5593 42.6937 42.7344 42.7960 42.8863 43.0713 43.3120 43.4182 43.5984 43.7551 43.9168 44.1218 44.4439 44.5166 44.5927 44.7443 44.8460 44.8985 45.1672 45.3810 45.6740 45.7773 46.0063 46.1516 46.3069 46.4405 46.6710 47.0258 47.2140 47.3527 47.5043 47.6513 48.1770 48.2888 48.3398 48.4829 48.6951 49.0438 49.2743 49.4955 49.5867 49.6663 49.8263 50.1233 50.6457 50.7995 51.1309 51.4186 51.5376 51.8697 51.9910 52.2281 52.5134 52.8969 53.2786 53.4100 53.8696 54.1325 54.3433 54.9604 55.4506 55.4799 55.6138 56.2229 56.3417 56.7181 56.9281 57.0190 57.3557 57.5940 57.9376 58.1750 58.3935 58.9705 59.2067 59.3378 59.6242 59.7319 59.7670 60.0392 60.2418 60.5106 60.7990 61.2679 61.4786 61.5742 62.2823 62.6392 62.6721 63.0955 63.1264 63.3298 63.6079 64.0330 64.2494 64.4245 64.4815 64.6849 65.1466 65.3109 65.4456 65.7853 66.0315 66.2844 66.7258 66.8455 67.1907 67.4969 67.6072 68.0575 68.4571 68.7053 69.4458 69.6982 70.2374 70.4963 70.9253 71.1258 71.3594 71.6144 71.7208 72.0375 72.3124 72.4557 72.6105 72.6834 73.0454 73.4133 73.5607 73.8289 73.9101 74.2283 74.4756 75.0206 75.3462 75.7798 76.1621 76.3286 76.4842 76.5050 76.6671 76.8849 77.3138 77.4758 77.5275 77.7246 77.8613 78.5060 78.6289 78.7444 78.9868 79.0810 79.1452 79.4071 79.5200 79.6364 79.7419 79.8690 79.9892 80.3131 80.4325 80.7256 80.9363 80.9858 81.0876 81.5352 81.7560 82.0850 82.1995 82.2781 82.3287 82.5361 82.7184 82.8578 83.0696 83.1795 83.3655 83.5789 83.8768 84.1078 84.2617 84.4685 84.5676 84.6338 84.6936 84.8797 85.1730 85.3659 85.6583 85.7312 86.1025 86.2179 86.2978 86.5019 86.6212 86.7894 86.8744 87.0531 87.2064 87.2313 87.4252 87.5832 87.7102 87.8773 88.0769 88.3291 88.4117 88.6761 88.8717 88.9523 88.9741 89.2603 89.3254 89.3597 89.6919 89.7677 90.1306 90.2771 90.3483 90.4734 90.7537 90.8818 91.2229 91.3476 91.4152 91.6830 91.9351 92.1921 92.2251 92.3608 92.6036 92.9544 93.1329 93.3548 93.5034 93.8084 93.9353 94.0169 94.2243 94.4568 94.5377 94.7339 94.8405 95.0335 95.2199 95.3074 95.4893 95.9142 96.1759 96.5609 96.6349 96.8042 96.8577 97.0250 97.2754 97.4172 97.4888 97.6994 97.9315 98.1153 98.2997 98.3697 98.6628 98.7544 98.9205 99.0074 99.0649 99.3205 99.3976 99.6077 99.8508 100.2015 100.3594 100.5843 100.7722 100.9535 101.0616 101.2944 101.5227 101.6655 101.8843 102.0681 102.1958 102.3045 102.7684 102.8776 102.9930 103.3244 103.3910 103.5941 104.0013 104.0877 104.2519 104.5913 104.7439 104.8121 104.8566 104.9910 105.2145 105.4887 105.6254 106.0651 106.1356 106.3784 106.5629 106.6843 106.8476 107.1463 107.3208 107.4629 107.7716 107.9154 108.1307 108.3771 108.6362 108.7355 108.9614 109.2270 109.4636 109.5569 109.7214 110.0023 110.0596 110.1646 110.3116 110.7106 111.0683 111.2489 111.4179 111.5891 111.7171 112.0274 112.1748 112.2846 112.4068 112.6832 112.7644 112.9446 113.2464 113.4064 113.5248 113.7295 113.8016 114.0260 114.1582 114.3881 114.4555 114.6660 114.7778 115.0386 115.1344 115.3402 115.4170 115.4913 115.9338 116.0389 116.2674 116.5508 116.6261 116.7781 116.9452 117.1233 117.2407 117.5039 117.7202 117.7331 117.8355 118.1071 118.3905 118.4882 118.7036 118.8449 119.0189 119.5809 119.7092 119.8311 120.0180 120.2586 120.3889 120.6750 120.8204 120.8982 121.0765 121.1972 121.3504 121.7808 121.9363 122.0620 122.4622 122.7528 123.1317 123.1977 123.7978 123.9737 124.1283 124.5546 124.7852 125.2020 125.3555 125.6048 126.1140 126.2679 126.5205 126.8946 127.1477 127.5229 127.9112 128.0363 128.2730 128.5660 128.8506 129.0664 129.3370 129.8186 129.8844 130.2468 130.4240 130.6982 130.9168 131.0915 131.3836 132.0206 132.1514 132.2471 132.5425 132.7995 132.8878 133.2181 133.4710 133.4926 133.8664 134.0352 134.5068 134.7925 135.1714 135.3395 135.5671 135.7863 136.0640 136.3870 136.5456 136.7732 136.9011 137.4184 137.9171 138.1478 138.3638 139.0019 139.3215 139.9301 140.2159 140.6200 140.9075 141.2008 141.5438 141.9575 142.2513 142.3858 143.2867 143.4944 143.9191 144.1937 144.3141 144.6483 144.9624 145.4827 145.6333 145.9754 146.0413 146.1375 146.3374 146.5126 146.7875 146.9317 147.5514 147.8961 148.1338 148.3827 148.4498 148.6435 148.7186 149.0951 149.1312 149.2505 149.3706 149.5665 149.6290 150.1404 150.4530 150.8179 150.9602 151.0127 151.4183 151.9202 152.0007 152.2027 152.4217 153.4564 153.6435 153.7897 153.9611 154.2846 154.4904 154.7314 155.0952 155.2800 155.6642 155.8225 156.3321 156.7455 157.1493 157.5642 157.8639 157.9393 158.2461 158.4604 158.5639 158.8168 159.1185 159.3667 159.6136 159.7357 159.9188 160.4521 161.0679 162.3136 164.1106 165.1525 165.9703 166.7241 167.3039 168.3738 169.0212 170.9353 171.5347 173.6327 176.2920 176.7049 177.7482 178.0566 180.8876 182.5510 187.3983 188.8935 188.9659 191.4450 195.6251 196.0013 197.2576 204.7692 206.4190 222.6332 223.2084 225.2552 226.4638 227.7550 296.3548 297.1379 311.5939 621.0140 631.0102 631.7001 633.3312 634.0520 636.0598 636.5238 641.5020 642.9524 644.0040 646.1531 646.8744 648.3830 648.6998 657.6312 696.2194 905.8829 1199.3003 1213.5659 -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 40 Cl O O N 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 H H -0.154370 -0.362828 -0.477461 -0.045705 0.135383 -0.112252 -0.181250 0.081964 -0.136443 -0.095439 0.153791 -0.080758 0.316573 -0.176332 -0.268666 -0.267845 -0.267244 -0.267111 -0.113109 0.113052 0.122971 0.074107 0.089231 0.140183 0.048158 0.138012 0.156097 0.098147 0.101225 0.110503 0.096198 0.083472 0.087445 0.092987 0.086833 0.092489 0.088312 0.092736 0.092200 0.155703 0.159042 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 Cl O O N 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 H H 17.1544 8.3628 8.4775 7.0457 5.8646 6.1123 6.1813 5.9180 6.1364 6.0954 5.8462 6.0808 5.6834 6.1763 6.2687 6.2678 6.2672 6.2671 6.1131 0.8869 0.8770 0.9259 0.9108 0.8598 0.9518 0.8620 0.8439 0.9019 0.8988 0.8895 0.9038 0.9165 0.9126 0.9070 0.9132 0.9075 0.9117 0.9073 0.9078 0.8443 0.8410 17.0000 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 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 1.0000 -0.1544 -0.3628 -0.4775 -0.0457 0.1354 -0.1123 -0.1813 0.0820 -0.1364 -0.0954 0.1538 -0.0808 0.3166 -0.1763 -0.2687 -0.2678 -0.2672 -0.2671 -0.1131 0.1131 0.1230 0.0741 0.0892 0.1402 0.0482 0.1380 0.1561 0.0981 0.1012 0.1105 0.0962 0.0835 0.0874 0.0930 0.0868 0.0925 0.0883 0.0927 0.0922 0.1557 0.1590 1.1167 1.9552 2.0397 3.0268 3.5577 3.8760 3.9326 3.9279 3.8932 3.8225 3.9016 3.8216 4.1028 3.9518 3.9176 3.9146 3.8885 3.9159 3.9932 0.9984 0.9801 1.0163 1.0011 0.9989 1.0044 1.0021 0.9908 1.0080 1.0045 1.0177 1.0054 1.0065 1.0033 1.0063 1.0099 1.0089 1.0079 1.0072 1.0074 0.9974 1.0078 1.1167 1.9552 2.0397 3.0268 3.5577 3.8760 3.9326 3.9279 3.8932 3.8225 3.9016 3.8216 4.1028 3.9518 3.9176 3.9146 3.8885 3.9159 3.9932 0.9984 0.9801 1.0163 1.0011 0.9989 1.0044 1.0021 0.9908 1.0080 1.0045 1.0177 1.0054 1.0065 1.0033 1.0063 1.0099 1.0089 1.0079 1.0072 1.0074 0.9974 1.0078 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0255 0.9676 0.9529 1.9204 0.9003 0.9253 1.1942 1.3723 1.3999 0.9558 1.3846 1.4058 0.9504 0.9675 0.9896 0.9389 1.0120 1.0011 1.4317 0.9847 0.9491 0.9578 0.9982 1.4144 0.9819 0.9525 0.9854 0.9738 0.9901 0.9956 0.9976 0.9857 0.9959 0.9884 0.9843 0.9878 0.9874 0.9891 0.9947 0.9858 0.9681 0 18 1 7 1 10 2 12 3 4 3 7 3 12 4 5 4 6 5 8 5 9 6 11 6 14 7 19 7 20 8 15 8 21 8 22 9 13 9 23 10 16 10 17 10 24 11 13 11 25 12 18 13 26 14 27 14 28 14 29 15 30 15 31 15 32 16 33 16 34 16 35 17 36 17 37 17 38 18 39 18 40 -0.022032624 -1250.392048763634 -16.34612 16.41521 0.06909 -17.72310 14.77501 -2.94809 -5.51611 5.46633 -0.04978 2.94932 7.49658