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 41 Cl O O N 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 H H 1 2 2 3 4 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 5 273.62969999999984 AuxInfo=1/0/N:20,11,12,16,19,17,18,13,14,6,9,15,7,8,10,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:42nClOO1NC3CC3C3CC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s7;s8;s8;s1s10;s2;s13;s14;s17s18;s16;s6;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:-.3195,4.1325,-.3264;-1.9954,-1.8748,.1851;-1.0686,2.3098,2.0074;-.2998,.5155,.8629;.3347,-.0345,-.2917;-.9559,-.4276,1.7655;-.1501,.1968,-1.5206;1.5017,-.8907,.0123;-2.2624,-.9806,1.2383;-.3618,1.8386,1.1267;-1.4128,.9581,-1.7802;.5288,-.2684,-2.7717;1.6074,-2.1767,-.5179;2.4938,-.4449,.8869;.5799,2.7499,.3611;-3.1394,-2.27,-.5409;2.698,-2.9801,-.2163;3.5829,-1.2481,1.1903;3.6911,-2.5174,.6362;-2.7002,-3.1095,-1.7174;-1.1399,.0639,2.718;-.2634,-1.2486,1.9653;-2.7805,-1.4898,2.0627;-2.915,-.1613,.9088;-2.0282,1.1232,-.8988;-1.1951,1.9318,-2.2255;-2.0162,.417,-2.5136;1.5534,-.5994,-2.6218;-.0293,-1.0904,-3.2275;.5392,.5405,-3.5058;.8247,-2.558,-1.1623;2.4216,.5409,1.3308;1.2955,3.1514,1.079;1.1295,2.2751,-.4432;-3.6924,-1.3888,-.8917;-3.8255,-2.8401,.0997;2.7642,-3.9745,-.6384;4.3482,-.8825,1.8626;4.5396,-3.1453,.8747;-2.061,-2.5408,-2.3956;-3.5711,-3.4424,-2.2815;-2.1547,-3.997,-1.3945; 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 1224 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 158 Dim 939 ENuc 1792.9650449259 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 6.312e-06 Time for diagonalization 0.421 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.704 sec Total time needed 1.139 sec 17 8 8 7 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 1 1 273.62969999999984 AuxInfo=1/0/N:20,11,12,16,19,17,18,13,14,6,9,15,7,8,10,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:42nClOO1NC3CC3C3CC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s7;s8;s8;s1s10;s2;s13;s14;s17s18;s16;s6;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:-.3195,4.1325,-.3264;-1.9954,-1.8748,.1851;-1.0686,2.3098,2.0075;-.2998,.5155,.8629;.3347,-.0345,-.2917;-.9559,-.4276,1.7655;-.1501,.1968,-1.5206;1.5017,-.8907,.0123;-2.2624,-.9806,1.2383;-.3618,1.8386,1.1267;-1.4128,.9581,-1.7802;.5288,-.2684,-2.7717;1.6074,-2.1767,-.5179;2.4938,-.4449,.8869;.5799,2.7499,.3611;-3.1394,-2.27,-.5409;2.698,-2.9801,-.2163;3.5829,-1.2481,1.1903;3.6911,-2.5174,.6362;-2.7002,-3.1095,-1.7174;-1.1399,.0639,2.718;-.2634,-1.2486,1.9653;-2.7805,-1.4898,2.0626;-2.915,-.1613,.9088;-2.0281,1.1232,-.8988;-1.1951,1.9318,-2.2255;-2.0162,.417,-2.5136;1.5534,-.5994,-2.6218;-.0293,-1.0904,-3.2275;.5392,.5405,-3.5058;.8247,-2.558,-1.1623;2.4216,.5409,1.3308;1.2955,3.1514,1.079;1.1295,2.2751,-.4432;-3.6924,-1.3888,-.8917;-3.8255,-2.8401,.0997;2.7642,-3.9745,-.6384;4.3482,-.8825,1.8626;4.5397,-3.1453,.8747;-2.061,-2.5408,-2.3956;-3.5711,-3.4424,-2.2815;-2.1547,-3.997,-1.3945; 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" 273.62969999999984 AuxInfo=1/0/N:20,11,12,16,19,17,18,13,14,6,9,15,7,8,10,5,1,4,3,2/E:(2,3)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,19.1/rA:42nClOO1NC3CC3C3CC3CCC3C3CCC3C3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s7;s8;s8;s1s10;s2;s13;s14;s17s18;s16;s6;s6;s9;s9;s11;s11;s11;s12;s12;s12;s13;s14;s15;s15;s16;s16;s17;s18;s19;s20;s20;s20;/rC:-.3195,4.1325,-.3264;-1.9954,-1.8748,.1851;-1.0686,2.3098,2.0074;-.2998,.5155,.8629;.3347,-.0345,-.2917;-.9559,-.4276,1.7655;-.1501,.1968,-1.5206;1.5017,-.8907,.0123;-2.2624,-.9806,1.2383;-.3618,1.8386,1.1267;-1.4128,.9581,-1.7802;.5288,-.2684,-2.7717;1.6074,-2.1767,-.5179;2.4938,-.4449,.8869;.5799,2.7499,.3611;-3.1394,-2.27,-.5409;2.698,-2.9801,-.2163;3.5829,-1.2481,1.1903;3.6911,-2.5174,.6362;-2.7002,-3.1095,-1.7174;-1.1399,.0639,2.718;-.2634,-1.2486,1.9653;-2.7805,-1.4898,2.0627;-2.915,-.1613,.9088;-2.0282,1.1232,-.8988;-1.1951,1.9318,-2.2255;-2.0162,.417,-2.5136;1.5534,-.5994,-2.6218;-.0293,-1.0904,-3.2275;.5392,.5405,-3.5058;.8247,-2.558,-1.1623;2.4216,.5409,1.3308;1.2955,3.1514,1.079;1.1295,2.2751,-.4432;-3.6924,-1.3888,-.8917;-3.8255,-2.8401,.0997;2.7642,-3.9745,-.6384;4.3482,-.8825,1.8626;4.5396,-3.1453,.8747;-2.061,-2.5408,-2.3956;-3.5711,-3.4424,-2.2815;-2.1547,-3.997,-1.3945; 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 2476 GEPOL Volume 2177.2737 GEPOL Surface-area 1234.4759 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.8s) Overall time for CPCM initialization 2.0s -1288.44050449 1792.96504493 -3081.40554942 -5324.52301673 2243.11746731 -0.03536075 -2572.42339990 1283.98289541 2.00347170 79.000045334178 79.000045334178 158.000090668356 -102.814214573937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.0099 -523.4634 -522.7437 -393.6251 -282.8833 -281.3023 -280.7575 -280.6518 -280.5584 -280.4559 -280.0658 -280.0287 -279.7193 -279.7083 -279.6995 -279.6893 -279.6762 -279.2698 -279.2498 -279.1063 -260.2758 -199.1149 -198.8720 -198.8689 -31.9933 -31.5131 -29.2410 -26.7206 -26.5693 -25.3954 -24.3477 -23.8810 -23.5122 -23.1974 -22.2402 -21.8485 -21.6730 -20.1957 -19.5609 -19.4752 -19.2799 -18.7037 -17.4008 -17.0963 -16.6375 -16.3756 -16.0102 -15.7710 -15.6238 -15.2756 -15.0011 -14.8608 -14.6578 -14.5101 -14.4243 -14.1077 -14.0372 -13.8275 -13.3607 -13.2943 -13.2135 -12.9840 -12.9362 -12.8626 -12.5651 -12.3451 -12.1948 -11.9655 -11.7996 -11.6831 -11.4954 -11.0832 -10.9338 -10.3951 -9.9464 -9.7693 -9.5361 -9.3438 -8.2739 1.1742 1.5659 1.8877 2.8956 3.0348 3.4243 3.7154 3.8602 3.9881 4.3010 4.5414 4.7093 4.7928 4.9733 5.0053 5.2467 5.3509 5.3775 5.5047 5.5373 5.6230 5.8395 5.9678 6.0433 6.1298 6.1985 6.2943 6.4349 6.5625 6.7353 6.8476 7.1133 7.3540 7.3967 7.5478 7.6421 7.8348 7.9760 8.1932 8.2293 8.2895 8.3812 8.7022 8.7628 8.9211 9.1039 9.1474 9.2538 9.3840 9.4116 9.6365 9.7492 9.8624 10.0666 10.1946 10.2948 10.3627 10.7906 10.9827 11.0193 11.0945 11.2339 11.3441 11.3901 11.6249 11.7989 11.8684 12.0520 12.1696 12.2704 12.4504 12.5066 12.6394 12.7410 12.9413 13.0347 13.0446 13.1603 13.3319 13.4274 13.4786 13.5498 13.6335 13.7873 13.9081 14.0118 14.0870 14.2228 14.3166 14.5000 14.6001 14.6535 14.7506 14.8785 14.9060 14.9702 15.1100 15.2291 15.3747 15.4306 15.5263 15.6105 15.7627 15.8706 15.9095 16.0252 16.1382 16.3178 16.4427 16.6252 16.6634 16.8113 16.9220 17.0801 17.2104 17.3380 17.4763 17.7042 17.8658 18.0273 18.1520 18.4899 18.5322 18.8418 18.8712 19.1867 19.3327 19.5744 19.6299 19.9664 20.1739 20.3530 20.4898 20.6579 20.7423 20.8063 20.9934 21.1795 21.2397 21.3472 21.6162 21.8603 21.8911 22.1015 22.1954 22.4818 22.6925 22.8305 22.9149 23.3680 23.4102 23.8209 23.9041 24.0167 24.1369 24.3095 24.6238 24.7566 24.7892 25.2546 25.3330 25.6878 25.8210 26.1149 26.1545 26.3569 26.6288 26.7844 27.0859 27.2015 27.3628 27.4524 27.6633 27.8066 27.9328 28.0566 28.1202 28.3207 28.4141 28.4772 28.6431 28.9758 29.1274 29.4546 29.6395 29.6728 29.6886 29.7784 29.9608 30.3140 30.4488 30.6782 30.8615 31.1061 31.2566 31.3992 31.5293 31.7941 31.9574 32.0889 32.1669 32.2618 32.5500 32.6043 32.8296 32.9367 33.0081 33.2936 33.4417 33.4830 33.5553 33.7047 34.0623 34.2389 34.3040 34.5304 34.6127 34.6424 34.8051 35.1902 35.2787 35.4481 35.6997 35.8937 35.9220 36.1053 36.2447 36.2973 36.5858 36.8297 36.9173 37.1549 37.3696 37.4757 37.6283 37.8074 37.9116 38.0067 38.3370 38.6559 38.8109 39.0882 39.1701 39.3329 39.5085 39.6121 39.8121 39.9135 40.1199 40.4841 40.5334 40.7215 40.9402 41.0139 41.0704 41.2797 41.6012 41.7019 41.7419 41.9084 42.3545 42.3978 42.4155 42.5402 42.6260 42.7237 42.9780 43.0579 43.3514 43.3831 43.4120 43.7198 43.7692 43.9845 44.0233 44.3011 44.4159 44.5979 44.6576 44.8916 45.2072 45.3503 45.4365 45.5811 45.7554 45.8644 46.1626 46.2420 46.5382 46.6229 46.7447 47.1421 47.3003 47.3782 47.6724 47.9159 48.1042 48.3918 48.4899 48.5753 48.7189 48.9161 48.9983 49.4413 49.7720 50.1438 50.2876 50.4071 50.6142 50.9250 51.4239 51.9392 52.0614 52.2064 52.2932 52.4394 52.7655 52.9065 53.0785 53.3413 53.4030 53.6580 54.2807 54.3910 54.4442 54.9908 55.3645 55.4522 55.9010 56.0711 56.7698 56.8952 57.0583 57.2919 57.6640 57.7153 57.9305 58.3103 58.6830 58.8241 58.9392 59.2098 59.6437 59.8446 59.8849 60.1497 60.3652 60.5554 60.6904 60.9868 61.1963 61.4595 61.6646 61.9669 62.1462 62.4376 62.9059 63.0339 63.2879 63.3998 63.9084 64.1975 64.3972 64.4749 64.5873 64.8773 65.3575 65.5134 65.5651 65.8935 66.0555 66.5614 66.7027 66.8495 66.9828 67.2950 67.6334 67.7399 68.0297 68.3354 68.6265 68.9269 69.4948 70.2798 70.4864 70.8347 71.4242 71.5984 71.6668 72.3078 72.5710 72.6042 73.0593 73.2551 73.4920 73.9791 74.0098 74.3817 74.6632 74.7698 75.0325 75.1187 75.1816 75.5040 75.5986 75.8991 75.9477 75.9663 76.3908 76.6382 76.7797 77.0702 77.2153 77.4913 77.7367 78.0137 78.1078 78.3979 78.5881 78.8898 79.0147 79.2476 79.4266 79.5047 79.6052 79.6550 80.0036 80.1090 80.3494 80.4574 80.7030 80.7973 80.9377 81.0194 81.1882 81.4171 81.4695 81.6055 81.8919 82.0633 82.6617 82.7794 83.0170 83.2094 83.3582 83.5169 83.7195 83.9163 84.1843 84.2600 84.3773 84.5512 84.6895 84.8290 85.1116 85.3510 85.4052 85.4755 85.6303 85.7741 85.8564 86.0255 86.0533 86.3124 86.3879 86.5580 86.5796 86.8967 86.9295 87.0422 87.2472 87.4824 87.5262 87.6134 88.1113 88.1742 88.2646 88.4661 88.5341 88.5795 88.6845 88.9591 89.0085 89.1958 89.3973 89.5999 89.6978 89.7929 89.9306 90.0579 90.2064 90.2759 90.3160 90.7206 90.9308 91.1046 91.2268 91.5524 91.6836 91.9676 92.2889 92.4537 92.6115 92.7081 92.8965 92.9336 93.0043 93.5420 93.6446 93.6719 93.9769 94.0692 94.1903 94.4042 94.6645 94.7886 94.9219 95.1522 95.3873 95.6429 95.7381 96.0099 96.1270 96.4088 96.5311 96.8259 96.9476 97.3223 97.3803 97.4398 97.6038 97.8786 97.9765 98.0797 98.2099 98.4456 98.5825 98.9090 99.1119 99.2989 99.4869 99.7050 99.7703 99.8495 100.0477 100.2506 100.4401 100.8340 100.8613 101.0337 101.3849 101.4620 101.5682 101.6651 101.8587 101.9121 102.1809 102.5393 102.6179 102.7675 102.9929 103.0778 103.2045 103.4972 103.5591 103.9716 104.1198 104.3881 104.4983 104.6211 104.7695 104.8773 105.0331 105.3200 105.4730 105.7759 105.8271 105.9798 106.1184 106.3072 106.4543 106.5442 106.7712 107.1271 107.1701 107.3738 107.6979 107.8646 108.0132 108.3525 108.4932 108.7745 108.9462 109.1315 109.1906 109.2964 109.4518 109.6137 109.9089 110.0796 110.2274 110.3702 110.7991 110.9683 111.1867 111.2196 111.4626 111.6556 111.8082 112.0011 112.1080 112.3459 112.7249 112.8175 112.9710 113.2064 113.3836 113.5947 113.9680 114.0446 114.1845 114.5640 114.6550 114.8326 114.9835 115.2417 115.3225 115.4219 115.6734 115.7222 115.9312 116.0250 116.2881 116.5037 116.6592 116.7583 117.0112 117.2202 117.3360 117.5614 117.9053 117.9837 118.1307 118.3280 118.5202 118.6905 118.8842 118.9191 119.0997 119.2034 119.4233 119.4617 119.8892 120.0733 120.1923 120.3143 120.4833 120.6723 120.7815 121.2746 121.3668 121.4207 121.7183 121.8463 122.0453 122.3011 122.4810 122.6218 122.8882 123.0832 123.2661 123.3584 124.0938 124.4693 124.7275 125.1055 125.4462 125.7170 126.1465 126.2160 126.6032 127.0004 127.1563 127.4090 127.6087 128.2137 128.3495 128.5247 128.7680 128.9789 129.3943 129.6235 129.7361 130.1958 130.3222 130.4520 130.8891 131.2334 131.3459 131.5899 131.8271 131.9691 132.1977 132.4360 132.7727 132.9632 133.1670 133.2717 133.4825 133.7203 134.1407 134.2214 134.3083 134.4990 134.8603 135.0271 135.2756 135.3931 135.6252 135.8444 136.0614 136.4916 136.5950 137.0281 137.5041 138.1730 138.8327 139.0743 139.3205 139.6600 139.7855 140.4885 140.9410 141.2248 141.2859 141.8578 142.0249 142.3926 142.6250 143.1008 143.5820 143.9332 144.2594 144.9495 145.0458 145.2510 145.3408 145.6413 146.0459 146.1821 146.2907 146.5906 147.0576 147.4095 147.6379 147.6686 147.8990 148.2530 148.6899 148.7949 148.8688 149.0964 149.2062 149.4493 149.7021 149.8607 150.1922 150.2886 150.5741 150.7274 150.9696 151.1949 151.3639 151.7292 151.9736 152.3689 152.6399 153.1058 153.1287 153.2550 153.4252 153.6790 153.9112 154.0203 154.3028 155.0402 155.3304 156.0221 156.4328 157.0082 157.1790 157.5957 157.8467 158.0666 158.2468 158.5776 158.9365 159.2102 159.4516 159.5994 159.7459 159.9503 160.1262 160.8254 161.6104 162.7033 164.2613 165.1809 166.2006 166.9276 168.3813 169.1839 169.6728 170.3442 171.0672 171.6804 172.7258 175.5005 175.9395 177.3713 177.7165 182.4682 185.2916 187.3016 188.8879 189.2980 191.3908 194.6240 195.6505 197.1168 204.0148 206.9797 222.8794 223.4899 225.3920 226.2668 227.6616 296.4590 297.3347 311.3572 622.5069 625.5911 631.6466 633.3362 634.5743 635.1224 636.7858 638.2553 640.4594 640.7115 641.8128 643.9649 645.9779 646.9131 652.2904 659.6288 696.3131 905.1597 1199.5057 1211.6674 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 41 Cl O O N 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 H H -0.164861 -0.369723 -0.542936 -0.020414 0.064085 -0.038750 0.067407 -0.007132 -0.022273 0.316783 -0.326033 -0.259531 -0.280206 -0.195856 -0.086601 0.032228 -0.165084 -0.168365 -0.154261 -0.264833 0.104421 0.108608 0.105788 0.093449 0.106774 0.113263 0.114848 0.104629 0.107420 0.109858 0.150444 0.147022 0.159633 0.149048 0.080453 0.089043 0.158231 0.157987 0.161109 0.078906 0.098316 0.087104 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 Cl O O N 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 H H 17.1649 8.3697 8.5429 7.0204 5.9359 6.0387 5.9326 6.0071 6.0223 5.6832 6.3260 6.2595 6.2802 6.1959 6.0866 5.9678 6.1651 6.1684 6.1543 6.2648 0.8956 0.8914 0.8942 0.9066 0.8932 0.8867 0.8852 0.8954 0.8926 0.8901 0.8496 0.8530 0.8404 0.8510 0.9195 0.9110 0.8418 0.8420 0.8389 0.9211 0.9017 0.9129 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 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 -0.1649 -0.3697 -0.5429 -0.0204 0.0641 -0.0387 0.0674 -0.0071 -0.0223 0.3168 -0.3260 -0.2595 -0.2802 -0.1959 -0.0866 0.0322 -0.1651 -0.1684 -0.1543 -0.2648 0.1044 0.1086 0.1058 0.0934 0.1068 0.1133 0.1148 0.1046 0.1074 0.1099 0.1504 0.1470 0.1596 0.1490 0.0805 0.0890 0.1582 0.1580 0.1611 0.0789 0.0983 0.0871 1.1089 1.9151 1.9664 3.0097 3.4848 3.8270 3.6220 3.3412 3.9312 4.1142 3.9583 3.9118 3.9935 3.9265 3.9730 3.8772 3.9373 3.9272 3.8889 3.9446 1.0346 1.0081 1.0012 0.9947 1.0025 1.0112 0.9978 1.0035 0.9937 0.9979 0.9974 1.0103 1.0018 1.0089 0.9874 0.9925 0.9926 0.9937 0.9892 1.0009 1.0101 1.0043 1.1089 1.9151 1.9664 3.0097 3.4848 3.8270 3.6220 3.3412 3.9312 4.1142 3.9583 3.9118 3.9935 3.9265 3.9730 3.8772 3.9373 3.9272 3.8889 3.9446 1.0346 1.0081 1.0012 0.9947 1.0025 1.0112 0.9978 1.0035 0.9937 0.9979 0.9974 1.0103 1.0018 1.0089 0.9874 0.9925 0.9926 0.9937 0.9892 1.0009 1.0101 1.0043 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0142 0.9682 0.9344 1.8373 0.9053 0.8670 1.2502 1.7989 0.8381 0.9492 0.9902 0.9778 0.9171 0.9473 1.3332 1.3034 0.9801 0.9951 0.9684 1.0153 0.9904 0.9778 1.0069 0.9817 0.9809 1.4790 1.0018 1.4635 0.9816 0.9606 0.9895 0.9646 0.9885 0.9758 1.4072 0.9853 1.4010 0.9868 0.9814 0.9890 0.9918 0.9920 0 14 1 8 1 15 2 9 3 4 3 5 3 9 4 6 4 7 5 8 5 20 5 21 6 10 6 11 7 12 7 13 8 22 8 23 9 14 10 24 10 25 10 26 11 27 11 28 11 29 12 16 12 30 13 17 13 31 14 32 14 33 15 19 15 34 15 35 16 18 16 36 17 18 17 37 18 38 19 39 19 40 19 41 -0.025013655 -1288.465518147434 -7.33937 7.92556 0.58618 -23.77798 21.78462 -1.99336 -10.02744 8.80877 -1.21867 2.40878 6.12264