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:-2.0915,4.9671,.2644;-.7067,-2.9507,-.6205;-1.0148,-3.7657,.3916;.0421,-4.8937,-1.2272;.5383,-1.6268,2.4936;.0572,-.6725,.1086;1.3925,-.7288,-.6681;-1.0284,-1.5488,-.5697;2.4813,.18,-.1149;-.4855,.75,.1875;3.7777,.0584,-.9067;.3052,-1.2046,1.4502;-.7995,1.3687,1.391;-.6864,1.4594,-.9951;4.8783,.9571,-.3654;-1.2945,2.6646,1.4228;-1.1818,2.7518,-.9801;-.0753,-3.6381,-1.579;-1.4811,3.3482,.235;-.5484,-4.917,-.015;1.1883,-.4707,-1.7109;1.7545,-1.7598,-.6719;-1.175,-1.1945,-1.5891;-1.9752,-1.4424,-.0433;2.6759,-.0654,.9342;2.146,1.2208,-.1313;3.5869,.3052,-1.9556;4.1162,-.9819,-.8951;-.6622,.8563,2.3341;-.4512,1.0191,-1.9558;4.5855,2.0085,-.3951;5.7961,.8564,-.9464;5.1184,.7123,.6712;-1.5265,3.128,2.3718;-1.3262,3.2853,-1.9095;.2634,-3.1897,-2.5001;-.6418,-5.811,.5816; 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 1603.1067812239 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 6.814e-06 Time for diagonalization 0.280 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.187 sec Total time needed 0.469 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:-2.0915,4.9671,.2644;-.7067,-2.9507,-.6205;-1.0148,-3.7657,.3916;.0421,-4.8937,-1.2272;.5383,-1.6268,2.4936;.0572,-.6725,.1086;1.3925,-.7288,-.6681;-1.0284,-1.5488,-.5697;2.4813,.18,-.1149;-.4855,.75,.1875;3.7777,.0584,-.9067;.3052,-1.2046,1.4502;-.7995,1.3687,1.391;-.6864,1.4594,-.9951;4.8783,.9571,-.3654;-1.2945,2.6646,1.4228;-1.1818,2.7518,-.9801;-.0753,-3.6381,-1.579;-1.4811,3.3482,.235;-.5484,-4.917,-.015;1.1883,-.4707,-1.7109;1.7545,-1.7598,-.6719;-1.175,-1.1945,-1.5891;-1.9752,-1.4424,-.0433;2.6759,-.0654,.9342;2.146,1.2208,-.1313;3.5869,.3052,-1.9556;4.1162,-.9819,-.8951;-.6622,.8563,2.3341;-.4512,1.0191,-1.9558;4.5855,2.0085,-.3951;5.7961,.8564,-.9464;5.1184,.7123,.6712;-1.5265,3.128,2.3718;-1.3262,3.2853,-1.9095;.2634,-3.1897,-2.5001;-.6418,-5.811,.5816; 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 "1-OCTANOL" 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:-2.0915,4.9671,.2644;-.7067,-2.9507,-.6205;-1.0148,-3.7657,.3916;.0421,-4.8937,-1.2272;.5383,-1.6268,2.4936;.0572,-.6725,.1086;1.3925,-.7288,-.6681;-1.0284,-1.5488,-.5697;2.4813,.18,-.1149;-.4855,.75,.1875;3.7777,.0584,-.9067;.3052,-1.2046,1.4502;-.7995,1.3687,1.391;-.6864,1.4594,-.9951;4.8783,.9571,-.3654;-1.2945,2.6646,1.4228;-1.1818,2.7518,-.9801;-.0753,-3.6381,-1.579;-1.4811,3.3482,.235;-.5484,-4.917,-.015;1.1883,-.4707,-1.7109;1.7545,-1.7598,-.6719;-1.175,-1.1945,-1.5891;-1.9752,-1.4424,-.0433;2.6759,-.0654,.9342;2.146,1.2208,-.1313;3.5869,.3052,-1.9556;4.1162,-.9819,-.8951;-.6622,.8563,2.3341;-.4512,1.0191,-1.9558;4.5855,2.0085,-.3951;5.7961,.8564,-.9464;5.1184,.7123,.6712;-1.5265,3.128,2.3718;-1.3262,3.2853,-1.9095;.2634,-3.1897,-2.5001;-.6418,-5.811,.5816; Epsilon 9.8629 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: 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! ( 0.3s) GEPOL surface points 1462 GEPOL Volume 2255.3597 GEPOL Surface-area 1157.6028 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -1261.11338486 1603.10678122 -2864.22016609 -4902.86246427 2038.64229818 -0.03187987 -2518.03314649 1256.91976163 2.00333643 75.999810339710 75.999810339710 151.999620679421 -100.360541013627 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 -2765.4026 -395.0694 -393.2556 -392.6981 -392.3952 -281.6950 -281.6244 -281.5485 -281.3950 -281.0528 -280.9344 -280.6109 -280.1939 -280.1769 -280.1617 -280.1445 -279.9926 -279.4550 -279.3375 -279.0478 -260.7034 -199.5373 -199.3088 -199.3002 -33.2220 -28.6132 -28.1420 -27.8598 -26.9890 -26.3536 -25.6418 -24.7026 -24.0774 -23.2149 -23.0708 -21.7804 -20.6232 -20.2428 -20.0168 -19.4103 -19.3524 -18.8090 -18.1796 -17.3434 -16.7507 -16.2618 -15.8532 -15.7059 -15.5859 -15.2282 -14.8978 -14.6922 -14.5568 -14.3188 -14.0640 -14.0276 -13.8032 -13.6650 -13.2616 -12.9890 -12.7180 -12.5067 -12.3539 -12.1315 -12.0584 -11.9201 -11.7680 -11.5433 -11.3484 -11.2744 -11.2586 -10.7391 -10.6204 -9.9352 -9.7994 -9.1638 1.1262 1.2594 2.0833 2.6859 2.8306 2.9475 3.3362 3.4288 3.5938 3.8042 4.0358 4.5209 4.6766 4.7144 4.8125 4.9114 5.0167 5.1113 5.3653 5.4153 5.4969 5.6566 5.8008 5.8946 5.9274 6.2789 6.5038 6.5184 6.6525 6.8581 6.9385 7.0956 7.1828 7.4561 7.5408 7.8302 7.8865 8.0099 8.0829 8.3046 8.4606 8.6380 8.7074 8.8485 8.9753 9.0573 9.2636 9.4598 9.5092 9.5220 9.5994 9.7654 9.9766 10.2255 10.3688 10.4872 10.6216 10.6959 10.8992 11.1871 11.3037 11.4398 11.4996 11.6546 11.7770 11.8886 11.9340 12.2356 12.2639 12.3641 12.5012 12.6406 12.8131 12.8885 13.0469 13.0768 13.1693 13.3306 13.3780 13.5646 13.5816 13.7548 13.9881 14.0361 14.0817 14.3324 14.3605 14.6135 14.6643 14.7603 14.9020 14.9028 15.0150 15.0762 15.2977 15.3553 15.4762 15.5823 15.7048 15.8108 15.9729 16.0952 16.2267 16.4049 16.4847 16.6732 16.7425 17.0740 17.1099 17.2758 17.4719 17.6114 17.7736 17.8981 17.9275 18.1284 18.2020 18.4400 18.5020 18.7822 18.8917 19.1589 19.2305 19.5965 19.6635 19.7336 19.9857 20.2299 20.3213 20.6369 20.8496 21.0879 21.2732 21.3048 21.3780 21.7704 21.8997 22.2363 22.3081 22.3891 22.6298 22.7375 23.0661 23.2551 23.2930 23.4794 23.5444 23.6631 23.9779 24.2525 24.3556 24.4233 24.7486 24.7696 25.1852 25.2564 25.4128 25.7117 26.0526 26.1804 26.3012 26.5236 26.8971 26.9329 27.2186 27.3567 27.6616 27.7872 27.8822 28.0627 28.4797 28.6488 28.7374 28.8052 29.0444 29.2288 29.4134 29.5363 29.6270 29.9110 30.0164 30.2821 30.3826 30.6819 30.7477 31.0280 31.3379 31.4171 31.6405 31.9627 32.1432 32.1642 32.3867 32.5359 32.6530 32.9028 33.0833 33.1948 33.3241 33.6062 33.8258 34.0826 34.2397 34.3856 34.8148 34.9114 35.1801 35.4357 35.4780 35.7540 35.8874 36.1414 36.2539 36.3824 36.7241 37.0719 37.2263 37.3392 37.4350 37.4904 37.6784 37.9206 38.1196 38.3253 38.5011 38.7201 38.7973 38.9752 39.0956 39.4660 39.4857 39.8636 39.8978 40.1513 40.2814 40.3619 40.4507 40.7077 40.8579 40.9742 41.3153 41.4030 41.5471 41.7212 41.8775 41.9827 42.2848 42.3801 42.5512 42.6797 42.9043 42.9284 43.0230 43.2111 43.3499 43.5018 43.5731 43.7445 44.0089 44.1489 44.2870 44.3861 44.5665 44.8574 45.0327 45.1258 45.2065 45.4373 45.6889 45.8150 46.0683 46.3133 46.4187 46.5614 46.9111 47.1106 47.3915 47.6099 47.6798 47.8236 47.9521 48.1623 48.4741 48.6831 48.7740 49.0041 49.3262 49.4720 49.9070 49.9941 50.3043 50.4710 50.7441 51.0589 51.2558 51.3943 51.5498 51.7670 51.7915 52.2968 52.3607 52.4873 52.8429 52.9560 53.2787 53.4542 53.9540 54.2343 54.3596 54.6324 55.1892 55.3955 55.8830 55.9446 56.3324 56.9913 57.1070 57.6399 57.8309 57.8899 58.3516 58.4934 58.7553 58.9283 59.0090 59.1486 59.4474 59.7894 59.9338 60.3378 60.5157 60.7717 61.0003 61.1649 61.4635 61.5931 62.3461 62.7834 62.8445 62.9022 63.1087 63.5530 63.9154 64.4692 64.7750 64.8969 65.2845 65.3470 65.6508 65.8209 65.9028 66.2162 66.7276 67.0200 67.0693 67.4399 68.1608 68.2503 68.5049 68.7437 69.1631 69.1987 69.8357 70.1057 70.7877 71.2024 71.3585 71.4790 72.0117 72.3017 72.5224 72.7883 72.8731 73.1591 73.2506 73.7804 74.0762 74.1826 74.4479 74.8823 75.0617 75.5583 75.7838 76.0571 76.1658 76.6732 76.8844 77.1575 77.5689 77.6341 77.8530 78.1111 78.5183 78.6089 78.7492 79.1079 79.1764 79.3573 79.4295 79.6064 79.8205 80.0420 80.1746 80.4463 80.5179 80.8146 80.9813 81.1390 81.2799 81.5422 81.6259 81.6463 81.7936 81.9480 82.1625 82.2251 82.4867 82.7494 82.8257 82.9892 83.1331 83.4274 83.5763 83.9147 84.0408 84.2651 84.5102 84.8086 84.8289 84.9396 85.2120 85.3200 85.4167 85.6510 85.9393 86.2409 86.2603 86.5482 86.7398 86.8201 86.9546 87.1621 87.1890 87.2939 87.5721 87.6830 88.0616 88.2551 88.3602 88.5817 88.7747 88.9672 89.1392 89.1947 89.4350 89.4843 89.8109 89.8776 90.1254 90.1854 90.2735 90.3392 90.5302 90.6816 90.7188 91.0190 91.1821 91.4274 91.5111 91.5532 91.7830 91.9572 92.1738 92.4424 92.5275 92.6849 92.9254 93.2093 93.4823 93.5001 93.6977 93.7803 93.9385 93.9972 94.2280 94.5298 94.8784 95.1264 95.3342 95.4181 95.5544 95.9627 96.0340 96.2895 96.3534 96.9266 97.2897 97.6226 97.7243 98.0435 98.3236 98.4342 98.6341 98.7434 99.0992 99.2325 99.4645 99.7669 99.8676 100.0569 100.2025 100.2671 100.5049 100.8966 100.9458 101.0260 101.4532 101.6725 101.9038 102.1520 102.4099 102.8567 102.8721 103.0832 103.1930 103.2733 103.6765 104.0116 104.3244 104.4600 104.5933 104.7371 105.1569 105.1671 105.4094 105.5836 105.8181 106.0577 106.1981 106.4106 106.7907 106.9314 107.1281 107.2755 107.4063 107.5562 107.7579 107.8809 108.1300 108.4306 108.5307 108.6580 108.8578 109.1265 109.4229 109.4469 109.6013 109.7571 109.8232 110.1297 110.2893 110.4631 110.6373 110.6527 110.8891 111.0202 111.4215 111.7991 111.9554 112.1999 112.3493 112.6190 112.7287 112.8840 112.9836 113.2747 113.3267 113.7006 113.9649 114.1440 114.4020 114.5494 114.7016 114.8660 114.9630 115.2397 115.4630 115.6748 115.8921 115.9484 116.3973 116.7946 116.8135 117.1265 117.2254 117.5318 117.6964 118.0823 118.2499 118.3711 118.7711 118.9339 119.3261 119.3619 119.4778 119.5910 119.9167 120.2188 120.2914 120.4493 120.6829 120.9786 121.1115 121.3983 121.7659 121.8996 122.2132 122.4461 122.6761 123.0283 123.1550 123.4029 123.9100 124.0290 124.2208 124.3095 124.7742 125.0787 125.1077 125.9901 126.6729 126.7978 127.1704 127.3084 127.6252 127.9012 128.2071 128.2918 128.5901 128.7658 129.0515 129.2435 129.6653 129.9032 130.2708 130.3733 130.6534 131.0156 131.2748 131.4173 131.8350 132.0293 132.1757 132.5868 132.6716 132.8448 132.9989 133.2238 133.6668 133.9083 134.1069 134.2914 134.7939 135.0619 135.3672 135.7368 136.0339 136.2722 136.5045 136.6418 136.7505 137.2973 137.5423 137.8335 138.1708 138.2239 138.4478 138.6030 138.7686 139.0383 139.2635 139.6692 139.8286 140.0476 140.4014 140.4514 140.8903 141.2107 141.6162 141.9212 142.4331 142.8733 143.3350 143.6220 143.8618 144.1527 144.8367 145.0789 145.3020 145.7351 146.0306 146.1382 146.6872 146.9588 147.4350 147.5378 147.7547 148.0442 148.3367 148.5236 148.8150 148.9961 149.1777 149.5390 149.5878 150.0669 150.4368 151.0034 151.2963 151.5461 151.9011 152.1018 152.6794 153.1038 153.2104 153.4451 153.6007 153.7249 154.2481 154.5101 155.0470 155.3654 155.6303 155.9437 156.2806 156.5750 157.2103 157.2960 157.5294 157.6573 158.0963 158.4477 158.7532 158.8947 159.1036 159.5106 159.7793 160.5336 160.6680 161.1882 161.4091 161.5481 162.8808 163.3192 165.3643 166.6193 167.5420 170.9416 171.5562 172.1115 173.5760 175.8787 178.8257 183.3682 196.3294 221.4907 222.9073 223.3452 227.3688 229.5012 294.7438 297.3947 312.5061 617.3519 625.4638 631.3125 634.2488 635.3656 637.6546 638.5409 640.3729 641.1518 642.0706 645.6918 646.2202 647.2758 649.2517 655.6460 712.9748 877.9373 880.5952 883.1351 902.2251 -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 -0.091715 0.096723 -0.337519 -0.409169 -0.053278 0.734565 -0.263057 -0.135377 -0.116863 -0.232606 -0.079397 -0.380053 -0.131752 -0.211864 -0.284684 -0.153051 -0.164792 0.057308 0.118858 0.073087 0.111935 0.119049 0.147507 0.147421 0.076314 0.073691 0.061235 0.062568 0.137717 0.138584 0.079169 0.091541 0.080398 0.145209 0.145344 0.184134 0.162818 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 17.0917 6.9033 7.3375 7.4092 7.0533 5.2654 6.2631 6.1354 6.1169 6.2326 6.0794 6.3801 6.1318 6.2119 6.2847 6.1531 6.1648 5.9427 5.8811 5.9269 0.8881 0.8810 0.8525 0.8526 0.9237 0.9263 0.9388 0.9374 0.8623 0.8614 0.9208 0.9085 0.9196 0.8548 0.8547 0.8159 0.8372 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 -0.0917 0.0967 -0.3375 -0.4092 -0.0533 0.7346 -0.2631 -0.1354 -0.1169 -0.2326 -0.0794 -0.3801 -0.1318 -0.2119 -0.2847 -0.1531 -0.1648 0.0573 0.1189 0.0731 0.1119 0.1190 0.1475 0.1474 0.0763 0.0737 0.0612 0.0626 0.1377 0.1386 0.0792 0.0915 0.0804 0.1452 0.1453 0.1841 0.1628 1.2134 3.3644 2.8863 3.0315 3.1207 3.3833 3.9005 3.8619 3.8725 3.6622 3.8775 4.1178 3.9441 4.0331 3.9490 4.0335 4.0470 4.0549 3.8248 4.0322 1.0019 1.0034 0.9947 1.0128 1.0140 1.0113 1.0061 1.0078 1.0172 1.0102 1.0006 1.0039 1.0003 1.0073 1.0066 0.9868 0.9936 1.2134 3.3644 2.8863 3.0315 3.1207 3.3833 3.9005 3.8619 3.8725 3.6622 3.8775 4.1178 3.9441 4.0331 3.9490 4.0335 4.0470 4.0549 3.8248 4.0322 1.0019 1.0034 0.9947 1.0128 1.0140 1.0113 1.0061 1.0078 1.0172 1.0102 1.0006 1.0039 1.0003 1.0073 1.0066 0.9868 0.9936 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9998 1.0625 0.8702 1.3355 0.1008 1.6367 1.5965 1.3644 3.0509 0.8178 0.8125 0.7933 0.8972 0.9319 1.0102 0.9801 0.9965 0.9898 0.9327 0.9991 1.0044 1.3253 1.3401 0.9356 1.0039 1.0052 1.4738 0.9709 1.5083 0.9878 0.9957 1.0007 0.9956 1.3871 0.9741 1.3662 0.9742 0.9508 0.9627 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 -0.018471393 -1261.131856254135 24.95875 -24.95935 -0.00059 -8.12363 9.64950 1.52588 -7.63835 5.35197 -2.28638 2.74879 6.98686