Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl N N N 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-3.0118,3.4874,.3882;-.634,-2.3483,-.858;-.7888,-3.4349,-.095;-2.7837,-2.542,-.6055;1.5276,-2.1612,2.1618;1.1738,-.8291,-.0602;2.5695,-.3231,-.4863;.6659,-1.8074,-1.1489;3.2033,.6604,.4872;.1578,.2891,.117;4.5923,1.1128,.0475;1.346,-1.574,1.1882;-.7276,.3228,1.1869;.0401,1.2619,-.8737;4.5974,1.9099,-1.2493;-1.7043,1.3038,1.2789;-.9295,2.2473,-.7971;-1.8292,-1.8221,-1.1391;-1.7973,2.2599,.2841;-2.0879,-3.5098,.0234;2.4725,.1218,-1.4785;3.2206,-1.1926,-.6104;1.3656,-2.6309,-1.2764;.6123,-1.2708,-2.0952;3.2789,.199,1.4756;2.5609,1.5375,.6057;5.245,.2406,-.0529;5.0234,1.723,.8443;-.6778,-.4187,1.9738;.7014,1.2664,-1.7307;3.9298,2.7717,-1.1848;4.2795,1.3113,-2.104;5.596,2.285,-1.4758;-2.3826,1.3117,2.1207;-1.003,2.9943,-1.5756;-1.956,-.939,-1.7462;-2.5576,-4.3048,.5808; 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 Number of auxiliary basis functions 1169 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 869 ENuc 1650.7666207439 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.246e-06 Time for diagonalization 0.332 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.546 sec 17 7 7 7 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 1 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-3.0118,3.4874,.3882;-.634,-2.3483,-.858;-.7888,-3.4349,-.095;-2.7837,-2.542,-.6055;1.5276,-2.1612,2.1618;1.1738,-.8291,-.0602;2.5695,-.3231,-.4863;.6659,-1.8074,-1.1489;3.2033,.6604,.4872;.1578,.2891,.117;4.5923,1.1128,.0475;1.346,-1.574,1.1882;-.7276,.3228,1.1869;.0401,1.2619,-.8737;4.5974,1.9099,-1.2493;-1.7043,1.3038,1.2789;-.9295,2.2473,-.7971;-1.8292,-1.8221,-1.1391;-1.7973,2.2599,.2841;-2.0879,-3.5098,.0234;2.4725,.1218,-1.4785;3.2206,-1.1926,-.6104;1.3656,-2.6309,-1.2764;.6123,-1.2708,-2.0952;3.2789,.199,1.4756;2.5609,1.5375,.6057;5.245,.2406,-.0529;5.0234,1.723,.8443;-.6778,-.4187,1.9738;.7014,1.2664,-1.7307;3.9298,2.7717,-1.1848;4.2795,1.3113,-2.104;5.596,2.285,-1.4758;-2.3826,1.3117,2.1207;-1.0031,2.9943,-1.5756;-1.956,-.939,-1.7462;-2.5576,-4.3048,.5808; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37nClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:-3.0118,3.4874,.3882;-.634,-2.3483,-.858;-.7888,-3.4349,-.095;-2.7837,-2.542,-.6055;1.5276,-2.1612,2.1618;1.1738,-.8291,-.0602;2.5695,-.3231,-.4863;.6659,-1.8074,-1.1489;3.2033,.6604,.4872;.1578,.2891,.117;4.5923,1.1128,.0475;1.346,-1.574,1.1882;-.7276,.3228,1.1869;.0401,1.2619,-.8737;4.5974,1.9099,-1.2493;-1.7043,1.3038,1.2789;-.9295,2.2473,-.7971;-1.8292,-1.8221,-1.1391;-1.7973,2.2599,.2841;-2.0879,-3.5098,.0234;2.4725,.1218,-1.4785;3.2206,-1.1926,-.6104;1.3656,-2.6309,-1.2764;.6123,-1.2708,-2.0952;3.2789,.199,1.4756;2.5609,1.5375,.6057;5.245,.2406,-.0529;5.0234,1.723,.8443;-.6778,-.4187,1.9738;.7014,1.2664,-1.7307;3.9298,2.7717,-1.1848;4.2795,1.3113,-2.104;5.596,2.285,-1.4758;-2.3826,1.3117,2.1207;-1.003,2.9943,-1.5756;-1.956,-.939,-1.7462;-2.5576,-4.3048,.5808; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl N C H 2.3800 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! ( 0.4s) GEPOL surface points 1514 GEPOL Volume 2279.3720 GEPOL Surface-area 1121.5495 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.7s -1261.10541019 1650.76662074 -2911.87203093 -4998.28944574 2086.41741481 -0.03653369 -2518.05225559 1256.94684540 2.00330847 76.000212153811 76.000212153811 152.000424307622 -100.368457565913 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3914 -395.0300 -393.2745 -392.7297 -392.4055 -281.6372 -281.6033 -281.5217 -281.3205 -281.1081 -280.9380 -280.5364 -280.1518 -280.1355 -280.1302 -280.1195 -279.9265 -279.4077 -279.2875 -279.0080 -260.6927 -199.5260 -199.2984 -199.2898 -33.2280 -28.6239 -28.1603 -27.8406 -26.9984 -26.2867 -25.6983 -24.6345 -24.0436 -23.2741 -22.8643 -21.7022 -20.7079 -20.3467 -19.9914 -19.5030 -19.2810 -18.5717 -17.8774 -17.6074 -16.7867 -16.3193 -15.7938 -15.5164 -15.3979 -15.2045 -14.9741 -14.6494 -14.5484 -14.3991 -13.9656 -13.8441 -13.8159 -13.6367 -13.1661 -13.0433 -12.8137 -12.5176 -12.4193 -12.1488 -12.0210 -11.8758 -11.7623 -11.3878 -11.3156 -11.2705 -11.2244 -10.7360 -10.7002 -9.9352 -9.7256 -9.1516 1.1126 1.2763 2.0820 2.6906 2.7909 2.9648 3.4167 3.5096 3.6868 3.9273 3.9682 4.4947 4.5843 4.7660 4.8752 4.9883 5.0879 5.1694 5.3297 5.4118 5.5502 5.6849 5.7978 5.9201 6.0329 6.1629 6.4723 6.6458 6.7649 6.7847 7.0112 7.0679 7.3407 7.5490 7.7472 7.9536 8.0035 8.1588 8.3475 8.4158 8.5008 8.6593 8.7026 8.8545 8.9686 9.0110 9.1391 9.2762 9.4661 9.5803 9.7809 9.9551 10.0840 10.3863 10.4927 10.6137 10.8144 10.9353 10.9856 11.1458 11.2490 11.4869 11.5739 11.7690 11.8403 11.9827 12.1880 12.2642 12.3273 12.4576 12.5582 12.6912 12.7414 12.9013 13.1302 13.2733 13.3771 13.4217 13.6598 13.6907 13.8383 13.9679 14.0088 14.1058 14.2726 14.3386 14.4882 14.5595 14.5859 14.7624 14.8173 14.8703 15.0520 15.1282 15.2448 15.3784 15.5176 15.5957 15.7217 15.8229 15.9304 16.0765 16.1523 16.5119 16.5914 16.7367 16.9073 17.1510 17.2020 17.3172 17.4193 17.5588 17.6815 17.9076 18.1586 18.1857 18.2875 18.3601 18.5719 18.6624 19.0362 19.1288 19.5324 19.7016 19.8994 20.1448 20.2332 20.4371 20.7426 20.8823 20.9555 21.1317 21.4037 21.4817 21.7783 21.9080 21.9707 22.3559 22.4081 22.8260 22.8614 22.9538 23.0134 23.3277 23.4083 23.6277 23.9157 23.9644 24.1506 24.4447 24.6690 24.8895 25.2609 25.3253 25.4965 25.7837 25.8768 26.0571 26.3048 26.3992 26.4650 26.6997 26.9273 27.2766 27.3457 27.4382 27.6953 28.0829 28.2219 28.3757 28.6045 28.8124 28.8968 29.0921 29.2610 29.3911 29.4762 29.6055 29.7700 30.1217 30.3387 30.4680 30.8062 31.0415 31.1246 31.3847 31.6127 31.7482 31.8717 32.0050 32.2616 32.4192 32.6590 32.7230 32.9501 33.0809 33.4177 33.5589 33.8217 33.8949 34.0014 34.1414 34.4622 34.8704 34.9835 35.1268 35.1772 35.4237 35.6823 35.8300 35.9271 36.2064 36.2892 36.3892 36.6405 36.7347 37.0485 37.2501 37.4282 37.6275 37.7498 38.0036 38.0765 38.2512 38.6200 38.7754 38.9249 39.1319 39.2548 39.4583 39.7622 39.8674 39.9703 40.2677 40.5239 40.6299 40.7973 40.8324 41.0895 41.2157 41.6385 41.7286 41.8479 41.8852 41.9975 42.2539 42.3805 42.4861 42.6164 42.7999 43.0670 43.2403 43.5169 43.6254 43.7496 43.8779 43.9604 44.1177 44.1730 44.3516 44.5304 44.6001 44.9177 44.9761 45.3535 45.6012 45.6561 45.9261 46.2284 46.3560 46.4679 46.5968 46.8045 46.9274 47.1948 47.3978 47.4541 47.6822 47.8005 48.1657 48.4724 48.6386 48.7498 48.8841 49.0520 49.4433 49.5823 49.6979 50.1143 50.2086 50.5341 50.8091 51.0807 51.1943 51.3210 51.5657 51.7742 51.9640 52.3660 52.4996 52.7496 52.9636 53.1855 53.2895 53.5192 53.7093 54.0725 54.4492 54.8674 54.9482 55.3282 55.6202 56.2131 56.5747 56.9439 57.1234 57.2749 57.7710 58.1393 58.4352 58.6847 58.8618 59.0257 59.1588 59.3462 59.4578 59.7613 59.9226 60.1229 60.3432 60.4218 60.8302 61.2221 61.4790 61.7267 61.8054 62.5246 62.7707 62.8600 62.8725 63.3766 63.9476 64.3797 64.8620 64.9868 65.2700 65.3933 65.7231 65.8613 66.0759 66.3519 66.6260 66.6393 67.0290 67.1957 67.4880 67.9533 68.4726 68.6446 69.0130 69.5244 69.5714 69.9912 70.3749 70.6344 70.9769 71.6009 71.6973 72.0017 72.3804 72.8369 72.9910 73.3366 73.5122 73.5441 73.9230 74.1640 74.5548 74.9239 75.0762 75.5905 75.8172 75.9922 76.1292 76.5332 76.6602 77.0647 77.1840 77.6025 77.7926 78.0094 78.1437 78.3595 78.6631 78.8861 78.9937 79.2095 79.4846 79.6679 79.7875 80.0354 80.1115 80.2869 80.3641 80.6111 80.8160 80.9790 81.3447 81.5214 81.6316 81.7941 81.9116 82.2140 82.2457 82.4214 82.7755 82.9579 83.0902 83.2116 83.3484 83.4360 83.6152 83.7115 84.0050 84.2977 84.4408 84.6547 84.9515 85.1476 85.2802 85.5212 85.7212 85.7835 85.8592 86.0034 86.1685 86.3203 86.5853 86.8373 86.9918 87.2329 87.4468 87.6552 87.8197 87.8426 88.1037 88.1949 88.4045 88.6526 88.8045 88.9406 89.0288 89.2921 89.4684 89.5200 89.7561 89.7701 90.1341 90.2609 90.3692 90.5283 90.6880 90.8725 91.0047 91.1319 91.3540 91.4244 91.4357 91.5735 91.9427 92.0137 92.1089 92.3655 92.6942 92.9853 93.1786 93.3433 93.5003 93.5094 93.7119 93.8540 94.3079 94.4713 94.5590 94.8980 95.0103 95.1591 95.2522 95.4499 95.7667 95.9663 96.1243 96.3871 96.7570 97.0781 97.2376 97.4655 97.6409 97.8805 98.1236 98.3332 98.5696 98.7176 98.8611 99.0419 99.0517 99.4267 99.6399 99.7510 100.1968 100.2578 100.6192 100.9923 101.1330 101.2973 101.3528 101.6225 101.6889 102.1784 102.3206 102.5247 102.7742 102.9493 103.0960 103.6907 103.8119 103.9926 104.1413 104.2328 104.5129 104.5960 104.7084 105.0145 105.4251 105.5877 105.9857 106.0760 106.3279 106.4457 106.6473 106.7249 106.8018 107.0564 107.2821 107.3367 107.4749 107.8436 107.8954 107.9732 108.5299 108.5394 108.6257 109.0318 109.4214 109.4678 109.5288 109.6613 109.7770 109.9858 110.3325 110.4398 110.6393 110.6969 110.9093 111.1118 111.3645 111.6387 111.8823 111.9578 112.1859 112.5293 112.6817 112.8416 113.0242 113.1892 113.2141 113.8950 114.0090 114.1321 114.4583 114.6245 114.7524 115.0235 115.1399 115.2182 115.5034 115.7653 115.9008 116.0561 116.1827 116.6823 116.9634 117.0288 117.1375 117.2886 117.6100 117.7401 117.9963 118.2754 118.4079 118.6358 118.7961 119.0339 119.5021 119.6536 119.8237 120.1337 120.3439 120.4799 120.8185 120.8777 121.2855 121.5972 121.8187 122.1300 122.4421 122.6949 122.7286 122.8920 123.3552 123.4584 123.8422 123.9715 124.4841 124.6260 125.0025 125.1439 125.6611 126.0434 126.3380 126.5319 127.0427 127.1740 127.4240 127.8767 127.8953 128.0917 128.2747 128.7860 128.9748 129.4708 129.6046 129.6631 129.9285 130.0900 130.2435 130.6380 131.0221 131.2242 131.8162 131.9213 132.2325 132.4341 132.5866 132.7220 132.9794 133.1918 133.5908 133.8347 134.2158 134.3398 134.6073 134.6915 134.9226 135.6315 135.6592 136.1322 136.2233 136.3733 136.5439 136.9690 137.1810 137.3043 137.7399 137.7874 138.3251 138.5920 138.6669 139.1029 139.3120 139.5501 139.7699 140.1214 140.4021 140.7674 141.1469 141.4758 141.8621 141.8864 142.2538 142.5195 142.8627 143.4777 143.5980 143.9347 144.4017 144.4813 144.8704 145.2127 145.6862 145.8649 146.1982 146.5005 146.7730 147.0351 147.3912 147.5628 148.4317 148.4683 148.9119 149.0593 149.2802 149.3838 149.4593 149.5514 149.9872 150.4602 151.0071 151.0854 151.7453 151.9339 152.1495 152.6089 152.7754 153.0196 153.3637 153.9394 154.0702 154.4156 154.8358 155.1444 155.4972 155.7288 156.4363 156.7183 156.7840 157.3155 157.5152 157.6649 157.9419 157.9805 158.3376 159.0750 159.2867 159.4830 159.7089 160.0197 160.3538 160.7152 161.2951 161.4066 162.0100 162.8581 163.2945 165.6115 166.0820 167.4725 171.1152 171.5571 172.4337 172.7898 176.0506 178.8234 183.0310 196.4610 221.5189 222.9242 223.3916 227.4287 229.5458 294.7713 297.4125 312.5312 617.8522 625.9000 632.1407 634.4176 635.4958 638.2123 640.1442 640.5649 641.1018 642.6470 644.7588 646.9843 647.3145 649.7785 655.7287 713.1358 877.9651 880.1474 883.5967 902.1267 -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 Cl N N N 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 -0.093102 0.120096 -0.345978 -0.405869 -0.070801 0.683674 -0.266300 -0.131364 -0.108144 -0.227594 -0.101158 -0.360717 -0.123582 -0.212167 -0.279269 -0.151464 -0.149953 0.047872 0.121336 0.070519 0.107678 0.118775 0.141688 0.147842 0.083984 0.080172 0.058800 0.074364 0.137164 0.142189 0.081924 0.079078 0.095626 0.146621 0.147379 0.176397 0.164284 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 Cl N N N 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 17.0931 6.8799 7.3460 7.4059 7.0708 5.3163 6.2663 6.1314 6.1081 6.2276 6.1012 6.3607 6.1236 6.2122 6.2793 6.1515 6.1500 5.9521 5.8787 5.9295 0.8923 0.8812 0.8583 0.8522 0.9160 0.9198 0.9412 0.9256 0.8628 0.8578 0.9181 0.9209 0.9044 0.8534 0.8526 0.8236 0.8357 17.0000 7.0000 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 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 -0.0931 0.1201 -0.3460 -0.4059 -0.0708 0.6837 -0.2663 -0.1314 -0.1081 -0.2276 -0.1012 -0.3607 -0.1236 -0.2122 -0.2793 -0.1515 -0.1500 0.0479 0.1213 0.0705 0.1077 0.1188 0.1417 0.1478 0.0840 0.0802 0.0588 0.0744 0.1372 0.1422 0.0819 0.0791 0.0956 0.1466 0.1474 0.1764 0.1643 1.2120 3.3679 2.8951 3.0216 3.1185 3.5525 3.9106 3.8822 3.8456 3.6201 3.8941 4.1283 3.8859 4.0130 3.9236 4.0454 4.0260 4.0789 3.8176 4.0356 0.9992 1.0098 1.0143 0.9922 1.0202 1.0093 1.0091 1.0062 1.0150 1.0080 1.0016 0.9997 1.0038 1.0056 1.0051 0.9926 0.9941 1.2120 3.3679 2.8951 3.0216 3.1185 3.5525 3.9106 3.8822 3.8456 3.6201 3.8941 4.1283 3.8859 4.0130 3.9236 4.0454 4.0260 4.0789 3.8176 4.0356 0.9992 1.0098 1.0143 0.9922 1.0202 1.0093 1.0091 1.0062 1.0150 1.0080 1.0016 0.9997 1.0038 1.0056 1.0051 0.9926 0.9941 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0014 1.0616 0.8682 1.3476 0.1037 1.6414 1.5852 1.3684 3.0508 0.8543 0.8056 0.8641 0.9078 0.9103 0.9998 0.9773 0.9898 0.9961 0.9376 0.9987 1.0098 1.2736 1.3282 0.9268 1.0069 1.0096 1.4719 0.9928 1.4947 1.0037 0.9936 0.9925 0.9964 1.3872 0.9751 1.3619 0.9763 0.9579 0.9615 0 18 1 2 1 7 1 17 2 17 2 19 3 17 3 19 4 11 5 6 5 7 5 9 5 11 6 8 6 20 6 21 7 22 7 23 8 10 8 24 8 25 9 12 9 13 10 14 10 26 10 27 12 15 12 28 13 16 13 29 14 30 14 31 14 32 15 18 15 33 16 18 16 34 17 35 19 36 -0.020245722 -1261.125655909429 32.05230 -30.44568 1.60662 -0.03489 1.58216 1.54727 -7.80532 5.37856 -2.42676 3.29613 8.37808