Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 Cl S P O O O O O 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 1 2 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 346.6385609999998 AuxInfo=1/0/N:21,22,17,19,20,15,14,13,11,12,9,10,16,18,1,8,6,7,5,4,3,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.4,22.1/rA:38nClS1P4OOOOO1C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s3;;;s5s9;s9;s4;s10s12;s9;s12s14;s1s11;s11;s5s8s16;s6;s7;s19;s20;s13;s14;s15;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.7642,.9608,-.3682;-3.4201,1.3546,.9015;-3.1156,-.302,-.0173;-1.8954,-1.2139,.5586;2.3495,-.6604,-1.3778;-4.2728,-1.3875,-.0009;-2.7671,-.2321,-1.5653;4.2689,-.4832,-2.4129;1.9911,.2226,.8128;1.5356,-.4475,-.32;3.359,.6987,.8423;-.6179,-.7232,.6343;.2394,-.9243,-.429;1.0915,.3964,1.8711;-.2035,-.0666,1.7896;4.1231,.46,-.2466;3.8422,1.4159,2.0543;3.6321,-.2447,-1.4226;-5.1876,-1.5449,1.1044;-2.8139,.9787,-2.3518;-4.5459,-2.1863,2.3093;-1.4816,1.6834,-2.3561;-.0806,-1.4478,-1.3206;1.4077,.9039,2.7716;-.8892,.0687,2.6146;3.2325,2.3018,2.2389;4.8771,1.7327,1.9709;3.7554,.7756,2.9338;-5.986,-2.1711,.71;-5.6169,-.5732,1.3569;-3.6044,1.6333,-1.982;-3.0911,.6543,-3.3536;-5.3184,-2.3742,3.0561;-4.0839,-3.142,2.0608;-3.7964,-1.5431,2.7718;-1.1979,2.0175,-1.3577;-1.5507,2.5657,-2.9943;-.6892,1.0481,-2.7524; 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 1260 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 939 ENuc 2336.7762467643 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 5.474e-06 Time for diagonalization 0.397 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.206 sec Total time needed 0.609 sec 17 16 15 8 8 8 8 8 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 1 346.6385609999998 AuxInfo=1/0/N:21,22,17,19,20,15,14,13,11,12,9,10,16,18,1,8,6,7,5,4,3,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.4,22.1/rA:38nClS1P4OOOOO1C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s3;;;s5s9;s9;s4;s10s12;s9;s12s14;s1s11;s11;s5s8s16;s6;s7;s19;s20;s13;s14;s15;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.7642,.9608,-.3682;-3.4201,1.3546,.9015;-3.1156,-.302,-.0173;-1.8954,-1.2139,.5586;2.3495,-.6604,-1.3778;-4.2728,-1.3875,-.0009;-2.7671,-.2321,-1.5653;4.2689,-.4831,-2.4129;1.9911,.2226,.8128;1.5356,-.4475,-.32;3.359,.6987,.8423;-.6179,-.7232,.6343;.2394,-.9243,-.429;1.0915,.3964,1.8711;-.2035,-.0666,1.7896;4.1231,.46,-.2466;3.8422,1.4159,2.0543;3.6321,-.2447,-1.4226;-5.1876,-1.5449,1.1044;-2.8139,.9787,-2.3518;-4.5459,-2.1863,2.3093;-1.4816,1.6835,-2.3561;-.0806,-1.4478,-1.3206;1.4077,.9039,2.7716;-.8892,.0687,2.6146;3.2325,2.3018,2.2389;4.8771,1.7327,1.9709;3.7554,.7756,2.9338;-5.986,-2.1711,.71;-5.6169,-.5732,1.3569;-3.6044,1.6333,-1.982;-3.0911,.6543,-3.3536;-5.3184,-2.3742,3.0561;-4.0839,-3.1419,2.0608;-3.7964,-1.5431,2.7718;-1.1979,2.0175,-1.3577;-1.5507,2.5657,-2.9943;-.6892,1.0481,-2.7524; 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" 346.6385609999998 AuxInfo=1/0/N:21,22,17,19,20,15,14,13,11,12,9,10,16,18,1,8,6,7,5,4,3,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.4,22.1/rA:38nClS1P4OOOOO1C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s3;;;s5s9;s9;s4;s10s12;s9;s12s14;s1s11;s11;s5s8s16;s6;s7;s19;s20;s13;s14;s15;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.7642,.9608,-.3682;-3.4201,1.3546,.9015;-3.1156,-.302,-.0173;-1.8954,-1.2139,.5586;2.3495,-.6604,-1.3778;-4.2728,-1.3875,-.0009;-2.7671,-.2321,-1.5653;4.2689,-.4832,-2.4129;1.9911,.2226,.8128;1.5356,-.4475,-.32;3.359,.6987,.8423;-.6179,-.7232,.6343;.2394,-.9243,-.429;1.0915,.3964,1.8711;-.2035,-.0666,1.7896;4.1231,.46,-.2466;3.8422,1.4159,2.0543;3.6321,-.2447,-1.4226;-5.1876,-1.5449,1.1044;-2.8139,.9787,-2.3518;-4.5459,-2.1863,2.3093;-1.4816,1.6834,-2.3561;-.0806,-1.4478,-1.3206;1.4077,.9039,2.7716;-.8892,.0687,2.6146;3.2325,2.3018,2.2389;4.8771,1.7327,1.9709;3.7554,.7756,2.9338;-5.986,-2.1711,.71;-5.6169,-.5732,1.3569;-3.6044,1.6333,-1.982;-3.0911,.6543,-3.3536;-5.3184,-2.3742,3.0561;-4.0839,-3.142,2.0608;-3.7964,-1.5431,2.7718;-1.1979,2.0175,-1.3577;-1.5507,2.5657,-2.9943;-.6892,1.0481,-2.7524; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 2.1200 1.6280 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 2186 GEPOL Volume 2431.1153 GEPOL Surface-area 1311.6953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 13.2s) Overall time for CPCM initialization 13.3s -2119.25416922 2336.77624676 -4456.03041599 -7560.87426454 3104.84384855 -0.02887609 -4232.52982530 2113.27565608 2.00282903 94.000020088946 94.000020088946 188.000040177893 -143.915461861725 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.4827 -2419.4722 -2103.5245 -525.6269 -524.8233 -524.4810 -524.4807 -523.2207 -283.8532 -282.1993 -282.0561 -281.7505 -281.3124 -281.2545 -281.2462 -280.5614 -280.3176 -280.1592 -280.0377 -279.7198 -279.3067 -279.2675 -260.7508 -218.0593 -199.5925 -199.3500 -199.3366 -184.7341 -162.3679 -162.2107 -162.2083 -134.4796 -134.4619 -134.4320 -34.4775 -33.4712 -32.1045 -31.8065 -31.6768 -27.8526 -27.2171 -25.6565 -24.5809 -24.3649 -23.7712 -23.6348 -23.1165 -23.0337 -21.3406 -21.2645 -20.4270 -20.2605 -19.7863 -19.3352 -17.9980 -17.6666 -17.2521 -17.1272 -16.9862 -16.6172 -16.2513 -15.8476 -15.6146 -15.5482 -15.3002 -14.9774 -14.8446 -14.6569 -14.5912 -14.4846 -14.4131 -14.2588 -13.7807 -13.6575 -13.5027 -13.1218 -13.0035 -12.8808 -12.8043 -12.6988 -12.5228 -12.1122 -12.0009 -11.8025 -11.6169 -11.5207 -11.3304 -11.1031 -10.8664 -10.6259 -9.6433 -9.4775 -9.2765 -8.6928 -0.0891 1.3666 1.8334 3.0892 3.1822 3.3494 3.4703 3.4987 3.6673 3.8227 4.1326 4.2458 4.3523 4.3877 4.4736 4.6440 4.8715 5.1927 5.2548 5.4150 5.4743 5.5924 5.6722 5.7084 5.7983 5.9337 6.0173 6.3365 6.4567 6.5932 6.7845 6.8487 7.0184 7.1235 7.2616 7.4620 7.5151 7.7790 7.8108 7.9057 8.0174 8.0908 8.1757 8.3571 8.4323 8.5303 8.5982 8.7974 8.8282 9.1804 9.3387 9.4258 9.5170 9.6627 9.7469 9.7825 9.9566 10.1837 10.2306 10.3010 10.3965 10.4781 10.8082 10.9347 11.2456 11.3082 11.5869 11.7543 11.8096 11.8870 12.0665 12.0948 12.1815 12.2454 12.3833 12.5578 12.8494 12.8736 12.9978 13.1468 13.2222 13.3861 13.4784 13.5355 13.6258 13.7557 13.7849 13.8569 13.9765 13.9901 14.1958 14.3458 14.4344 14.5108 14.6004 14.7108 14.8016 14.8734 15.0371 15.1134 15.1885 15.3000 15.3183 15.5791 15.6155 15.7883 15.8646 16.0165 16.0740 16.2765 16.3517 16.4514 16.7829 16.8767 16.9704 17.2760 17.4281 17.5704 17.7555 17.7937 17.9815 18.1572 18.2876 18.5643 18.6693 18.8585 18.9464 19.2101 19.3858 19.5279 19.7879 19.8794 19.9376 20.1306 20.3136 20.5714 20.6505 21.0203 21.0795 21.2442 21.3552 21.4702 21.6351 21.6543 21.8062 21.9311 22.2181 22.3488 22.4680 22.7000 22.7409 22.9487 23.0293 23.1598 23.4809 23.7979 23.9210 24.0640 24.3796 24.5273 24.5934 24.6762 24.7051 24.8625 25.1056 25.1796 25.4041 25.5851 25.6978 25.7258 25.9620 26.1493 26.3192 26.5036 26.6424 26.8384 26.9972 27.1387 27.2444 27.3498 27.6032 27.7276 27.9006 27.9204 28.1294 28.1446 28.3913 28.5145 28.7060 28.8315 29.1293 29.2337 29.5232 29.8078 29.8622 30.0929 30.3898 30.4160 30.6376 30.7637 31.1071 31.2594 31.3352 31.4581 31.7355 31.9345 32.1670 32.3809 32.6588 32.7131 32.7771 33.0182 33.2211 33.4090 33.6156 33.6523 34.1242 34.2869 34.4421 34.6041 34.8363 34.9851 35.1077 35.4268 35.5679 35.6790 35.9123 36.1687 36.2666 36.3405 36.6540 36.6712 37.0138 37.0728 37.3807 37.6050 37.6505 37.7596 38.0137 38.1623 38.7253 38.9369 38.9983 39.1554 39.2705 39.5342 39.6309 39.9758 40.1266 40.3928 40.5522 40.6268 40.7875 40.9781 41.2104 41.2776 41.3979 41.6478 41.8109 41.8736 42.0490 42.2434 42.3383 42.4508 42.4943 42.7950 42.8739 42.9440 43.1629 43.3488 43.5312 43.6270 43.8663 43.9513 44.1310 44.1988 44.5005 44.8107 45.0726 45.1268 45.2648 45.3616 45.4830 45.5878 45.6578 45.7852 45.9535 46.1998 46.3166 46.4032 46.5626 46.8015 46.8125 47.0688 47.3699 47.4394 47.5175 47.5475 47.8195 48.2367 48.4382 48.7305 48.8831 48.9205 49.2521 49.6333 49.8618 50.1198 50.4946 50.7771 50.8308 50.9392 51.1234 51.4508 51.7613 51.8138 51.9313 52.2092 52.2451 52.3295 52.6110 52.8701 53.2591 53.3615 54.0800 54.3066 54.5283 55.0443 55.1386 55.3092 55.6640 55.7083 56.2890 56.4634 56.5607 56.7779 57.1422 57.3565 57.4014 57.5600 57.9848 58.1048 58.1928 58.2924 58.5365 58.6814 58.8003 59.0960 59.1716 59.3403 59.3916 59.7126 59.9664 60.1125 60.3458 60.5619 60.8334 60.8593 61.4384 61.6736 61.8703 62.0925 62.2871 62.7585 63.0214 63.2228 63.3254 63.6575 63.7099 63.7906 64.1232 64.2277 64.6142 64.9334 65.1901 65.5358 65.7204 65.7541 66.1763 66.5957 66.8071 67.0236 67.3394 67.5649 67.8042 68.1129 68.2123 68.5041 68.5970 69.3553 69.5617 70.1345 70.3501 70.6841 70.8272 71.2680 71.3195 71.7402 72.0755 72.3351 72.7509 72.8356 73.1411 73.4561 73.5047 73.8270 73.9445 74.0195 74.1702 74.4963 74.7711 74.9119 75.1597 75.2507 75.6703 76.1886 76.4389 76.8083 77.0036 77.1124 77.2799 77.4276 77.5922 77.7818 78.0142 78.1903 78.5024 78.6247 79.1492 79.2664 79.4053 79.5896 79.7526 79.7944 80.1807 80.1905 80.2687 80.6786 80.8836 80.9362 80.9749 81.3324 81.4853 81.6610 81.9518 82.0063 82.1595 82.2605 82.4461 82.6492 82.7706 83.1007 83.1692 83.3926 83.5651 83.6573 83.8535 84.1960 84.4127 84.4882 84.8060 85.0956 85.2168 85.3748 85.4356 85.5371 85.6538 85.7454 86.1466 86.2033 86.3233 86.5197 86.5804 86.8225 87.0814 87.1573 87.2552 87.3525 87.5692 87.9483 87.9707 88.0576 88.4004 88.4791 88.6896 88.9390 89.0929 89.2656 89.5620 89.6174 89.8945 89.9669 90.1457 90.3068 90.3425 90.6107 90.8944 91.0576 91.2147 91.4439 91.6957 91.9768 92.1392 92.2974 92.6680 92.8085 93.0122 93.1870 93.3376 93.5367 93.6379 93.9348 94.1833 94.3880 94.4225 94.5013 94.7153 94.8275 94.9306 95.2409 95.4583 96.1159 96.3829 96.5761 96.8172 97.0685 97.4121 97.6074 97.7237 97.7554 98.0553 98.1796 98.2894 98.3338 98.4187 98.5279 98.7968 98.9851 99.3615 99.4891 100.0139 100.0826 100.2040 100.2500 100.4178 100.5677 100.8597 100.9028 101.3628 101.6902 101.8233 101.9879 102.0772 102.6064 102.8195 102.9125 103.1780 103.5510 103.6680 103.9812 104.0842 104.1441 104.4001 105.0942 105.1532 105.4646 105.5077 105.8622 105.9973 106.2419 106.3647 106.5147 106.6065 106.8572 107.0154 107.5861 107.6681 108.0143 108.0936 108.7761 108.8768 109.0856 109.2063 109.5462 109.6104 109.7475 110.0110 110.3379 110.5283 110.7516 111.0761 111.1120 111.1814 111.8065 111.8850 112.1833 112.5347 112.6330 112.6938 113.2906 113.4133 113.4682 113.5881 113.9256 114.0235 114.2007 114.3425 114.5875 114.7311 114.9577 115.0299 115.3373 115.4328 115.7283 115.9329 116.2705 116.8530 116.9251 117.0734 117.3482 117.4583 117.7286 118.0293 118.3727 118.5239 118.7432 118.9963 119.2560 119.5480 119.6862 119.8840 120.2055 120.5469 120.7715 121.0796 121.2311 121.3191 121.4479 121.6409 121.7230 122.3248 122.7051 122.9675 123.0925 123.1368 124.0786 124.5987 124.8843 125.8083 126.2115 126.3723 126.7211 127.0695 127.1893 127.3527 128.2553 128.3678 128.4306 128.5825 129.3992 129.5974 129.7492 129.9581 130.0736 130.4470 131.4417 131.5699 132.5180 132.9786 133.2197 133.3335 133.4544 133.7745 133.9956 134.1307 134.2330 134.7850 134.8531 134.9515 135.3162 135.5456 135.9973 136.4708 136.7806 136.9927 137.9517 138.3224 138.5672 138.6723 139.3339 140.2947 140.7229 140.9929 141.1083 141.4938 142.3554 142.8006 142.8774 143.2968 143.4626 143.5480 143.7262 144.0686 144.3140 144.6214 144.7739 145.3708 145.4901 145.8646 146.2314 146.4925 147.0781 147.2572 147.5334 147.7090 148.0538 148.3114 148.4155 148.4919 148.5589 148.6858 148.8537 149.2962 149.6809 149.8143 150.0107 150.1962 150.5738 150.6638 150.8334 151.4676 152.1495 152.2973 152.4923 152.5911 152.7405 153.3057 153.7654 154.1153 154.3058 154.9071 155.2089 155.6231 155.8643 156.0649 156.6392 156.7353 156.9275 157.1129 157.9190 157.9907 158.2356 158.3197 160.0353 160.5758 161.4264 161.7733 162.1050 162.4860 162.9096 163.2742 164.3936 164.9684 166.4524 167.1872 168.8320 169.6369 171.1760 171.7869 172.0862 173.9247 174.9646 175.8025 176.5970 177.5037 178.5428 180.0490 180.8292 181.6513 181.9419 182.4210 182.7357 183.2232 184.6231 185.8718 186.2803 186.9886 187.5935 187.7145 187.8471 189.3457 189.4577 189.8935 190.0299 191.1924 191.6544 192.3227 193.7280 195.6724 195.7080 196.0364 198.0689 198.7451 199.4435 199.7243 201.7920 203.0992 204.1671 206.5832 216.2877 221.5843 223.6133 223.6858 227.6256 228.9886 229.7114 232.4839 247.1537 248.3855 258.8630 294.8904 297.8433 312.9081 442.7704 523.9468 615.0557 624.0245 630.7274 632.3576 636.0048 636.0750 636.3856 637.3326 637.5712 642.4677 646.7229 647.1360 648.3338 657.3530 712.8765 1197.5757 1203.3023 1203.7507 1208.3107 1213.1383 -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 Cl S P O O O O O 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 -0.065942 -0.442746 0.750496 -0.347564 -0.226633 -0.343637 -0.351848 -0.407672 -0.045675 0.276037 0.033215 0.330475 -0.280712 -0.105686 -0.207607 0.004544 -0.231670 0.338878 0.029234 0.051486 -0.234670 -0.249593 0.147309 0.158937 0.145646 0.116672 0.089744 0.116710 0.109995 0.093816 0.092351 0.108721 0.099022 0.091202 0.078069 0.079108 0.108443 0.091546 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 Cl S P O O O O O 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 17.0659 16.4427 14.2495 8.3476 8.2266 8.3436 8.3518 8.4077 6.0457 5.7240 5.9668 5.6695 6.2807 6.1057 6.2076 5.9955 6.2317 5.6611 5.9708 5.9485 6.2347 6.2496 0.8527 0.8411 0.8544 0.8833 0.9103 0.8833 0.8900 0.9062 0.9076 0.8913 0.9010 0.9088 0.9219 0.9209 0.8916 0.9085 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 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 -0.0659 -0.4427 0.7505 -0.3476 -0.2266 -0.3436 -0.3518 -0.4077 -0.0457 0.2760 0.0332 0.3305 -0.2807 -0.1057 -0.2076 0.0045 -0.2317 0.3389 0.0292 0.0515 -0.2347 -0.2496 0.1473 0.1589 0.1456 0.1167 0.0897 0.1167 0.1100 0.0938 0.0924 0.1087 0.0990 0.0912 0.0781 0.0791 0.1084 0.0915 1.2671 1.9816 5.5067 2.0901 2.2015 2.1273 2.1115 2.1112 3.7797 3.8638 3.6855 3.6904 4.0548 3.8853 4.0674 3.6774 3.9438 4.4139 3.8640 3.8303 3.8931 3.9043 1.0214 0.9924 1.0073 0.9951 1.0253 0.9950 0.9915 1.0101 1.0136 0.9944 1.0088 1.0067 1.0137 1.0157 1.0096 1.0013 1.2671 1.9816 5.5067 2.0901 2.2015 2.1273 2.1115 2.1112 3.7797 3.8638 3.6855 3.6904 4.0548 3.8853 4.0674 3.6774 3.9438 4.4139 3.8640 3.8303 3.8931 3.9043 1.0214 0.9924 1.0073 0.9951 1.0253 0.9950 0.9915 1.0101 1.0136 0.9944 1.0088 1.0067 1.0137 1.0157 1.0096 1.0013 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.1152 1.7937 1.0849 1.2415 1.2131 0.8100 0.9977 1.1515 0.8637 0.8487 2.0659 1.4147 1.0307 1.2866 1.3392 1.5741 0.9669 1.4313 1.3561 0.9940 1.5154 0.9446 0.9840 1.0509 0.9820 0.9849 0.9801 0.9584 0.9784 0.9964 0.9594 0.9942 0.9775 0.9824 0.9859 0.9823 0.9853 0.9826 0.9856 0 15 1 2 2 3 2 5 2 6 3 11 4 9 4 17 5 18 6 19 7 17 8 9 8 10 8 13 9 12 10 15 10 16 11 12 11 14 12 22 13 14 13 23 14 24 15 17 16 25 16 26 16 27 18 20 18 28 18 29 19 21 19 30 19 31 20 32 20 33 20 34 21 35 21 36 21 37 -0.019740811 -2119.273910033724 -26.04839 24.23836 -1.81002 1.05352 -0.60806 0.44546 8.63729 -6.45796 2.17933 2.86777 7.28928