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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:-5.4304,1.143,.3604;2.5462,-1.0513,-1.6889;-.0853,-.9259,-.8772;1.2664,.6885,.1054;1.8146,1.4116,-.8791;1.2652,2.7879,.7184;3.2974,-1.7699,.564;2.1436,-1.5937,-.45;.9674,-.7443,.0249;3.9948,-.4638,.9441;2.7568,-2.4529,1.8215;4.3288,-2.7053,-.078;.9285,1.5549,1.0512;-1.3197,-.4272,-.5279;1.8168,2.6664,-.481;-1.8984,-.6726,.71;-2.0002,.3031,-1.4902;-3.1649,-.1806,.9842;-3.2736,.7812,-1.224;-3.8442,.5403,.0157;1.7085,-2.5923,-.5942;.7011,-1.0212,1.0451;4.8829,-.6875,1.5377;4.3301,.0971,.0701;3.3711,.1888,1.5565;2.2166,-3.3711,1.5802;2.0877,-1.8112,2.3969;3.5816,-2.7227,2.4825;5.0953,-2.9675,.6522;4.8438,-2.245,-.9235;3.8711,-3.6354,-.4227;3.1175,-1.6762,-2.1487;.4502,1.2476,1.9681;2.224,3.4624,-1.0833;-1.3912,-1.2553,1.468;-1.5419,.4923,-2.4522;-3.6158,-.3739,1.9479;-3.8054,1.3452,-1.9777;2.2187,.9546,-1.6966; 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 1191 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 897 ENuc 1761.7597208323 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.010e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.407 sec Total time needed 0.796 sec 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:-5.4304,1.143,.3604;2.5462,-1.0513,-1.6889;-.0853,-.9259,-.8772;1.2664,.6885,.1054;1.8146,1.4116,-.8791;1.2652,2.7879,.7184;3.2974,-1.7699,.564;2.1436,-1.5937,-.45;.9674,-.7443,.0249;3.9948,-.4638,.9441;2.7568,-2.4529,1.8215;4.3288,-2.7053,-.078;.9285,1.5549,1.0512;-1.3197,-.4272,-.5279;1.8168,2.6664,-.481;-1.8984,-.6726,.71;-2.0002,.3031,-1.4902;-3.1649,-.1806,.9842;-3.2736,.7812,-1.224;-3.8442,.5403,.0157;1.7085,-2.5923,-.5942;.7011,-1.0212,1.0451;4.8829,-.6875,1.5377;4.3301,.0971,.0701;3.3711,.1888,1.5565;2.2166,-3.3711,1.5802;2.0877,-1.8112,2.3969;3.5816,-2.7227,2.4825;5.0953,-2.9675,.6522;4.8438,-2.245,-.9235;3.8711,-3.6354,-.4227;3.1175,-1.6762,-2.1487;.4502,1.2476,1.9681;2.224,3.4624,-1.0833;-1.3912,-1.2553,1.468;-1.5419,.4923,-2.4522;-3.6158,-.3739,1.9479;-3.8054,1.3452,-1.9777;2.2187,.9546,-1.6966; 1 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 5 cpcm smd true smdsolvent "WATER" 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:-5.4304,1.143,.3604;2.5462,-1.0513,-1.6889;-.0853,-.9259,-.8772;1.2664,.6885,.1054;1.8146,1.4116,-.8791;1.2652,2.7879,.7184;3.2974,-1.7699,.564;2.1436,-1.5937,-.45;.9674,-.7443,.0249;3.9948,-.4638,.9441;2.7568,-2.4529,1.8215;4.3288,-2.7053,-.078;.9285,1.5549,1.0512;-1.3197,-.4272,-.5279;1.8168,2.6664,-.481;-1.8984,-.6726,.71;-2.0002,.3031,-1.4902;-3.1649,-.1806,.9842;-3.2736,.7812,-1.224;-3.8442,.5403,.0157;1.7085,-2.5923,-.5942;.7011,-1.0212,1.0451;4.8829,-.6875,1.5377;4.3301,.0971,.0701;3.3711,.1888,1.5565;2.2166,-3.3711,1.5802;2.0877,-1.8112,2.3969;3.5816,-2.7227,2.4825;5.0953,-2.9675,.6522;4.8438,-2.245,-.9235;3.8711,-3.6354,-.4227;3.1175,-1.6762,-2.1487;.4502,1.2476,1.9681;2.224,3.4624,-1.0833;-1.3912,-1.2553,1.468;-1.5419,.4923,-2.4522;-3.6158,-.3739,1.9479;-3.8054,1.3452,-1.9777;2.2187,.9546,-1.6966; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2244 GEPOL Volume 2106.5976 GEPOL Surface-area 1179.9836 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1319.76335137 1761.75972083 -3081.52307220 -5281.67894220 2200.15587001 -0.11665939 -2635.01540281 1315.25205145 2.00342999 77.999948219246 77.999948219246 155.999896438491 -104.288791070113 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3304 -524.8325 -523.9063 -396.4105 -396.1425 -393.4788 -283.3001 -282.8111 -282.8011 -281.7541 -281.6043 -281.5414 -280.2109 -280.1969 -280.1575 -280.1368 -280.0760 -279.1627 -279.1480 -279.1441 -260.6035 -199.4365 -199.2039 -199.1969 -35.0438 -33.1991 -31.7243 -29.4431 -28.2805 -27.7683 -26.2955 -25.8011 -24.5423 -24.0860 -22.9152 -22.1742 -21.9216 -21.7278 -21.6249 -21.4186 -20.4350 -19.9967 -18.9141 -18.4887 -18.1689 -17.8167 -17.3402 -17.0642 -16.5892 -16.2686 -16.1294 -15.6106 -15.4774 -15.2743 -15.1376 -14.7086 -14.5533 -14.4472 -14.1673 -13.6907 -13.3522 -13.1368 -13.0209 -12.8271 -12.7532 -12.4460 -12.2665 -12.1612 -12.0213 -11.9189 -11.7004 -11.4463 -11.4012 -11.2854 -11.1233 -10.4695 -9.8120 -8.9316 0.5760 1.2371 1.4280 2.3561 2.8510 3.0797 3.5944 3.8426 4.0365 4.3221 4.3892 4.4457 4.5521 4.7996 4.8184 4.9655 5.0498 5.1867 5.4123 5.5162 5.5697 5.6458 5.9001 6.0659 6.1705 6.3587 6.4835 6.6097 6.6505 6.7909 6.8519 7.0136 7.1495 7.2375 7.4059 7.5046 7.6976 7.7766 7.9259 8.1069 8.2700 8.3269 8.5330 8.7529 8.8335 9.0187 9.1411 9.2749 9.5122 9.6026 9.6568 9.8256 9.9929 10.0705 10.2061 10.3747 10.4899 10.5308 10.7559 10.9136 11.2331 11.3236 11.3890 11.4853 11.6628 11.7424 11.9176 11.9997 12.1211 12.2480 12.2660 12.5787 12.6355 12.7042 12.8915 12.9478 13.0342 13.3240 13.3645 13.5047 13.7222 13.7638 13.8962 14.0122 14.1676 14.1900 14.2157 14.2877 14.4541 14.6426 14.7694 14.7778 14.8676 14.9136 14.9950 15.1346 15.3212 15.4362 15.5854 15.6568 15.7319 15.9295 16.0171 16.1237 16.2737 16.4638 16.4706 16.7274 16.9865 17.1713 17.3125 17.4216 17.5542 17.7300 17.7960 17.9884 18.1418 18.3910 18.4315 18.7676 18.9036 19.2261 19.4827 19.5952 19.7183 19.8982 20.0347 20.2526 20.3997 20.4761 20.7047 21.0375 21.0628 21.2717 21.5300 21.6903 21.8807 22.0793 22.2407 22.3785 22.7193 22.8111 22.9207 23.0449 23.1019 23.2651 23.3814 23.6154 23.7548 23.8446 24.2327 24.6411 24.7118 24.8603 25.0771 25.2379 25.5022 25.7139 25.9776 26.1095 26.2257 26.3687 26.7229 26.9248 26.9736 27.3836 27.6387 27.8087 27.8941 28.1711 28.4217 28.5399 28.6317 28.9731 29.0446 29.0931 29.2807 29.4103 29.5119 29.5598 29.6493 30.0992 30.2423 30.2529 30.5433 30.7554 30.8984 31.0921 31.2457 31.4053 31.5583 31.7129 31.8707 32.2708 32.3379 32.5278 32.8603 32.9621 33.2841 33.4044 33.4679 33.6336 33.9118 34.1856 34.3817 34.5340 34.9964 35.1203 35.2363 35.4172 35.4766 35.6798 35.9151 36.1137 36.2815 36.5937 36.8837 36.9483 37.1283 37.3161 37.4240 37.5664 37.6496 37.9492 38.0707 38.1864 38.3521 38.6076 38.6192 38.6416 39.0431 39.1269 39.2359 39.5925 39.7262 39.9827 40.0755 40.3597 40.4970 40.5224 40.7530 41.0839 41.1822 41.5332 41.6310 41.7259 41.9757 42.2130 42.2297 42.5644 42.5954 42.8924 42.9992 43.1951 43.3712 43.4959 43.6064 43.6721 43.7745 43.9558 44.1330 44.3836 44.5985 44.7508 44.8644 45.0038 45.1879 45.3148 45.5229 45.6846 45.7432 46.1598 46.3870 46.4290 46.5620 46.8736 47.3096 47.3444 47.3686 47.6225 47.9876 48.1619 48.2147 48.3685 48.6528 48.9508 49.0720 49.3519 49.4425 49.9837 50.1805 50.2578 50.6829 50.9552 51.0012 51.1349 51.4192 51.6481 52.0151 52.2221 52.3753 52.6452 52.8712 52.9333 53.0645 53.8092 53.8946 54.2441 54.5044 54.6068 55.1716 55.3321 55.5374 56.1269 56.2713 56.5184 56.7537 56.9851 57.0718 57.2484 57.7249 57.8425 58.1942 58.4646 58.5487 58.8360 59.2461 59.4151 59.6995 59.9047 60.0003 60.4173 60.8204 61.0160 61.2338 61.3403 61.7926 62.2599 62.3144 62.6897 62.7608 63.0913 63.1112 63.4538 64.0395 64.1658 64.4732 64.5726 64.7882 65.0363 65.1470 65.5831 65.6579 65.9125 66.0425 66.1672 66.3034 66.6319 66.9873 67.2288 67.4215 67.9407 68.0564 68.2094 68.9147 69.8653 70.1335 70.4373 70.8827 71.1645 72.0397 72.3205 72.5480 72.9815 73.3892 73.5669 73.7419 74.3155 74.4280 74.4697 74.8420 75.0210 75.3679 75.9267 76.1482 76.2475 76.5648 76.8019 76.8382 76.9586 77.2928 77.3735 77.4659 77.5346 77.7415 78.1561 78.4992 78.8014 78.9043 79.0157 79.2052 79.3996 79.7200 79.8127 80.0378 80.0936 80.2086 80.4418 80.6388 80.8535 80.9721 81.1921 81.4314 81.5250 81.6398 82.0036 82.1044 82.3354 82.4017 82.4660 82.7866 82.9671 83.1129 83.2340 83.5086 83.6705 83.7726 83.9677 84.2096 84.3007 84.6746 84.7294 84.9360 85.0150 85.2114 85.3154 85.4620 85.6392 85.8220 86.1046 86.2514 86.5394 86.6635 86.9511 87.1496 87.4410 87.4934 87.6513 87.7261 87.8947 88.0493 88.2753 88.4769 88.8246 88.9536 89.0152 89.2829 89.4500 89.5527 89.6378 89.6795 90.0928 90.3783 90.5255 90.7204 90.7633 91.0024 91.2403 91.4099 91.5278 91.8152 91.8944 92.0714 92.3673 92.4182 92.5610 92.7350 92.8023 93.1832 93.2873 93.6248 93.7205 94.0708 94.2270 94.4320 94.5230 94.7351 94.7964 94.8263 94.9331 95.1992 95.3173 95.6057 95.9869 96.3127 96.3250 96.5124 96.6984 96.7981 96.8249 97.0363 97.3006 97.4563 97.4914 97.5825 97.8391 98.0414 98.3053 98.6016 98.7792 98.9279 98.9836 99.1962 99.3713 99.5613 99.6796 99.9734 100.1995 100.3469 100.7659 100.8861 101.1339 101.5863 101.9558 102.1220 102.2101 102.3946 102.7005 102.7139 103.1138 103.1205 103.3214 103.6022 103.7562 104.0172 104.1319 104.3523 104.5377 104.7078 104.8612 105.0776 105.2971 105.5700 105.6955 105.8409 106.0660 106.1716 106.3971 106.4830 106.5116 106.7498 107.1667 107.3016 107.4951 107.7381 107.9078 108.1092 108.4163 108.4974 108.8008 108.9110 109.1111 109.1982 109.6295 109.8331 110.0503 110.2765 110.5765 110.6611 110.9899 111.0861 111.4444 111.7063 112.0241 112.2276 112.4044 112.6959 112.9358 113.0890 113.2563 113.4627 113.6288 113.9512 114.1205 114.2771 114.5275 114.8526 115.3854 115.4810 115.6221 115.7280 115.9572 116.3055 116.3983 116.6138 116.7168 116.9541 117.0113 117.1243 117.2851 117.6565 117.7120 117.8665 117.9601 118.1337 118.4285 118.5775 118.6713 118.8818 119.0540 119.1727 119.3755 119.7978 119.9116 119.9642 120.2504 120.3670 120.7717 120.9906 121.0528 121.4355 121.5111 121.7566 122.0861 122.2387 122.5422 123.0100 123.2817 123.4426 124.1459 124.1771 124.7554 124.9003 125.3265 125.7484 125.9200 125.9808 126.3542 126.5274 127.1515 127.5068 127.5548 127.7185 128.4150 128.4978 128.6643 129.1203 129.3868 129.7132 129.9908 130.2987 130.5110 130.7678 130.8403 131.1894 131.3136 131.4823 131.5796 131.7578 131.7811 131.9699 132.1643 132.6538 132.6867 132.8721 133.0657 133.2017 133.6624 133.7644 134.1355 134.4812 134.5502 134.9692 135.1097 135.3609 135.6514 136.2691 136.3822 136.7252 137.2930 137.5303 137.6598 138.2693 138.3335 138.5528 138.7691 139.1495 139.2361 139.8673 140.4906 140.7096 141.1333 141.5382 141.7172 141.8500 142.1870 142.4210 142.5144 142.8350 143.2620 143.5843 143.7632 144.3000 144.5259 144.7702 145.2746 145.3997 145.7268 145.9215 146.0466 146.7128 146.9342 147.1830 147.6615 147.6896 147.9051 148.0242 148.1125 148.1692 148.4483 149.0298 149.5599 149.7258 149.9433 150.1047 151.0928 151.2109 151.4614 151.5973 152.2933 152.4213 152.5988 152.8999 153.4136 153.7675 153.8085 154.5167 154.7109 154.7802 155.4842 155.5077 156.4025 156.4935 156.7822 156.9007 157.0115 157.3174 157.5303 158.2938 158.5128 158.5661 158.9344 159.1718 159.8012 159.9435 160.2556 160.7172 161.3275 161.6683 162.1578 163.4828 163.5877 164.7621 166.1058 166.9035 168.5164 169.1102 169.9554 171.3375 171.8919 173.0980 173.3052 176.2909 178.5783 180.9278 185.2613 185.9072 186.5048 187.3726 187.9169 189.5482 191.0044 191.4768 192.7269 195.6183 196.7306 198.7885 203.5875 205.0024 206.1706 209.0545 221.5825 222.8630 223.4427 227.2799 229.5730 294.8845 297.4061 312.5003 614.6669 626.1652 627.3536 631.3054 632.7558 634.2578 635.6386 636.6162 640.2499 647.2554 647.6065 648.7625 651.7535 653.8216 712.2296 880.7490 894.4404 904.6048 1208.9221 1215.8035 1.0000000 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.096346 -0.409799 -0.315202 0.071639 -0.028839 -0.354337 0.246548 0.084894 0.094231 -0.379573 -0.365724 -0.346144 0.183473 0.236656 0.204762 -0.178143 -0.211774 -0.132890 -0.117394 0.074925 0.126377 0.180431 0.109229 0.106181 0.101456 0.110214 0.097909 0.103171 0.097383 0.099058 0.111119 0.234768 0.203084 0.204863 0.147934 0.149557 0.149258 0.148544 0.258501 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 17.0963 8.4098 8.3152 6.9284 7.0288 7.3543 5.7535 5.9151 5.9058 6.3796 6.3657 6.3461 5.8165 5.7633 5.7952 6.1781 6.2118 6.1329 6.1174 5.9251 0.8736 0.8196 0.8908 0.8938 0.8985 0.8898 0.9021 0.8968 0.9026 0.9009 0.8889 0.7652 0.7969 0.7951 0.8521 0.8504 0.8507 0.8515 0.7415 17.0000 8.0000 8.0000 7.0000 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 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 -0.0963 -0.4098 -0.3152 0.0716 -0.0288 -0.3543 0.2465 0.0849 0.0942 -0.3796 -0.3657 -0.3461 0.1835 0.2367 0.2048 -0.1781 -0.2118 -0.1329 -0.1174 0.0749 0.1264 0.1804 0.1092 0.1062 0.1015 0.1102 0.0979 0.1032 0.0974 0.0991 0.1111 0.2348 0.2031 0.2049 0.1479 0.1496 0.1493 0.1485 0.2585 1.2062 2.0133 2.0711 3.3326 3.4748 3.0492 3.6887 3.9881 3.9905 3.9520 3.9442 3.9149 3.9728 3.7476 3.9499 3.9364 4.0142 3.9541 3.9616 3.8372 1.0129 0.9583 1.0056 1.0152 0.9975 1.0041 1.0016 1.0036 1.0063 1.0084 1.0014 1.0076 0.9794 0.9728 1.0027 1.0066 1.0023 1.0009 0.9955 1.2062 2.0133 2.0711 3.3326 3.4748 3.0492 3.6887 3.9881 3.9905 3.9520 3.9442 3.9149 3.9728 3.7476 3.9499 3.9364 4.0142 3.9541 3.9616 3.8372 1.0129 0.9583 1.0056 1.0152 0.9975 1.0041 1.0016 1.0036 1.0063 1.0084 1.0014 1.0076 0.9794 0.9728 1.0027 1.0066 1.0023 1.0009 0.9955 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0044 0.9630 0.9713 1.0177 0.9441 0.9912 0.8654 1.3594 1.4278 0.8936 1.5020 1.4549 0.9479 0.9093 0.9188 0.9190 0.9157 0.9978 0.9964 0.9933 0.9942 0.9770 0.9909 0.9915 0.9887 0.9978 0.9864 0.9881 0.9424 1.3369 1.3928 0.9380 1.4142 0.9873 1.4360 0.9832 1.3773 0.9745 1.3702 0.9794 0 19 1 7 1 31 2 8 2 13 3 4 3 8 3 12 4 14 4 38 5 12 5 14 6 7 6 9 6 10 6 11 7 8 7 20 8 21 9 22 9 23 9 24 10 25 10 26 10 27 11 28 11 29 11 30 12 32 13 15 13 16 14 33 15 17 15 34 16 18 16 35 17 19 17 36 18 19 18 37 -0.021530731 -1319.784882096392 39.61606 -35.37006 4.24599 -17.00660 16.87947 -0.12713 4.61727 -5.05914 -0.44187 4.27082 10.85555