Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F S C F F F C C C C C C H H H H H 1 2 3 1 1 1 3 3 3 3 3 3 4 4 4 4 4 192.13351279999995 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3/rA:17nFS3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.3659,-.587,-1.614;.6991,-.9373,-.2157;1.6419,.3317,.8065;1.0838,.2638,1.9888;1.5413,1.5303,.2992;2.8845,-.0645,.8368;-.9012,-.3282,-.3352;-1.8827,-1.2105,.1297;-3.2033,-.8053,.0809;-3.5244,.4316,-.4606;-2.5364,1.2826,-.9547;-1.2096,.9179,-.8938;-1.6239,-2.1855,.5247;-3.9795,-1.4615,.4475;-4.5607,.7369,-.5123;-2.8082,2.233,-1.3917;-.4495,1.5738,-1.2931; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 645 RIJ-COSX (HFX calculated with COS-X)) on IntName C7F4H5S_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 98 Dim 847 ENuc 865.9293185053 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 6.338e-06 Time for diagonalization 0.192 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.149 sec Total time needed 0.344 sec 9 16 6 9 9 9 6 6 6 6 6 6 1 1 1 1 1 192.13351279999995 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3/rA:17nFS3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.3659,-.587,-1.614;.6991,-.9373,-.2157;1.6419,.3317,.8065;1.0838,.2638,1.9888;1.5413,1.5303,.2992;2.8845,-.0645,.8368;-.9012,-.3282,-.3352;-1.8827,-1.2105,.1297;-3.2033,-.8053,.0809;-3.5244,.4316,-.4606;-2.5364,1.2826,-.9547;-1.2096,.9179,-.8938;-1.6239,-2.1855,.5247;-3.9795,-1.4615,.4475;-4.5607,.7369,-.5123;-2.8082,2.233,-1.3917;-.4495,1.5738,-1.2931; 1 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 192.13351279999995 AuxInfo=1/0/N:10,9,11,8,12,7,3,4,5,6,1,2/E:(2,3)(4,5)(8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,12.3/rA:17nFS3CFFFC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s3;s3;s2;s7;s8;s9;s10;s7s11;s8;s9;s10;s11;s12;/rC:1.3659,-.587,-1.614;.6991,-.9373,-.2157;1.6419,.3317,.8065;1.0838,.2638,1.9888;1.5413,1.5303,.2992;2.8845,-.0645,.8368;-.9012,-.3282,-.3352;-1.8827,-1.2105,.1297;-3.2033,-.8053,.0809;-3.5244,.4316,-.4606;-2.5364,1.2826,-.9547;-1.2096,.9179,-.8938;-1.6239,-2.1855,.5247;-3.9795,-1.4615,.4475;-4.5607,.7369,-.5123;-2.8082,2.233,-1.3917;-.4495,1.5738,-1.2931; -1065.30005694 865.92931851 -1931.22937545 -3172.86760074 1241.63822529 -2128.82678585 1063.52672891 2.00166740 49.000023725738 49.000023725738 98.000047451476 -32.085013141533 -1.949331518408 -34.034344659940 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2480.2127 -705.6222 -705.4032 -705.3975 -705.3002 -308.2235 -301.1446 -300.4146 -300.2468 -299.8732 -299.5676 -299.5339 -243.0082 -182.9377 -182.8244 -182.7645 -48.7609 -46.4120 -46.1571 -46.1087 -34.4630 -32.5940 -30.2572 -29.9857 -28.5088 -26.1782 -25.9582 -25.9043 -25.5321 -25.2021 -23.4649 -22.9912 -22.4655 -22.3844 -22.2406 -21.7891 -21.3814 -21.3246 -20.7545 -20.6589 -20.2193 -19.5629 -19.0984 -18.0722 -17.4217 -17.1467 -16.9327 -13.9354 -13.5307 -5.5379 -3.3017 -3.1918 -2.5290 -1.5500 -1.2748 -0.9362 -0.6664 -0.1134 -0.0514 0.0679 0.3160 0.8329 0.9767 1.2317 1.4033 1.6122 1.8580 2.0106 2.1923 2.3939 2.6927 2.7684 3.0820 3.2206 3.5731 3.8687 4.0487 4.2388 4.5201 4.7632 4.8848 5.2038 5.3886 5.5338 5.6354 5.9468 6.0270 6.3129 6.4001 6.5351 6.9923 7.1342 7.4150 7.5184 7.7198 7.8591 8.2745 8.3747 8.7247 8.9008 9.2083 9.4488 9.7774 10.0294 10.1442 10.2609 10.4850 10.7640 10.8064 11.3352 11.5077 11.5633 11.6884 11.7435 12.0912 12.4119 12.5245 12.8197 13.3217 13.5456 13.8626 13.9750 14.2974 14.4211 14.6259 14.9356 15.4246 15.6790 16.4825 16.6579 16.8744 17.0043 17.4192 17.8768 18.0225 18.3097 18.6416 18.8230 18.9772 19.1544 19.3450 19.3995 19.5503 19.9468 20.0572 20.4490 20.6255 20.8775 21.2045 21.4399 21.9510 22.2502 22.3893 22.5597 22.8698 23.0812 23.2112 23.4405 23.6437 23.7407 23.8718 24.2323 24.4024 24.7780 24.8416 25.1978 25.4650 25.6380 26.1262 26.1680 26.3699 26.6746 26.8381 27.1554 27.9194 27.9470 28.4950 28.6373 29.1198 29.3552 29.5723 29.9853 30.0857 30.4485 30.7441 30.7900 31.0676 31.7643 32.2382 32.4015 32.5690 32.8941 33.3898 34.2490 34.5100 35.0665 35.1673 35.8960 36.2846 37.1789 37.3970 37.8030 38.1124 38.8403 39.2671 39.5321 40.0100 40.3845 41.0810 41.1097 41.2989 41.6417 42.2964 42.6880 42.8698 43.2684 43.5617 44.0141 44.0976 44.5753 44.6396 45.1140 45.2019 45.5039 45.6731 45.9695 46.0082 46.2179 46.3277 46.5539 46.6457 47.1337 47.2448 47.4888 47.6352 48.1072 48.4022 48.5110 48.5903 48.9867 49.1695 49.4584 49.6010 49.7809 49.8820 50.0793 50.4281 50.7769 50.8824 51.4073 51.5269 51.7536 52.0118 52.2278 52.5636 52.9227 53.1505 53.2193 53.5068 53.8248 54.2311 54.4111 54.6818 54.8349 55.4331 55.6173 55.8499 55.9400 56.4429 56.7692 57.1663 57.4812 57.7582 57.9883 58.3697 58.5274 58.6151 58.9842 59.3648 59.4761 60.0227 60.1026 60.4422 60.7799 60.9095 61.1477 61.4170 61.9417 62.2646 62.8880 63.1800 63.7445 63.9123 64.5428 64.8328 64.8904 65.3764 65.7962 66.2710 66.5653 66.6812 66.8564 67.1876 67.3460 67.8763 68.0345 68.2963 68.8356 69.2167 69.6761 69.9949 70.1344 70.3223 70.4728 70.9353 71.1509 71.2780 71.4319 71.4979 72.3203 72.6232 72.7916 72.8327 73.1880 73.5094 73.8184 73.9417 74.6665 74.7494 74.8956 74.9686 75.4310 75.5138 75.9033 76.2804 76.3653 76.6368 77.2509 77.8384 78.1047 78.4993 79.0006 79.3313 79.7477 80.5060 80.7320 80.8116 81.4949 81.8115 81.9867 82.5418 82.9947 83.6294 84.6296 84.9362 85.4346 85.7547 86.1884 86.7717 87.1874 87.5771 87.9111 88.4481 88.7675 89.6801 90.0365 90.5720 91.5130 92.1713 92.3397 92.6955 92.9483 93.5503 94.0522 94.3237 94.5560 94.8165 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151.5153 152.0154 152.3333 152.7369 153.4088 153.8974 154.3846 154.6806 155.3436 155.4022 156.3040 156.6188 156.8157 157.1009 157.1418 157.8274 158.0488 158.4573 158.8026 159.4172 159.7604 160.0453 160.2230 160.3496 161.1003 161.5942 161.6452 161.8739 162.4017 162.8183 163.2804 163.6526 163.7830 164.3005 164.6510 164.9027 164.9666 165.4523 166.0972 166.2033 166.4690 166.5662 166.9972 167.4245 167.5119 167.8491 168.0459 168.1197 168.1730 168.7785 168.9859 169.2846 169.5198 169.8776 170.2096 170.6886 170.8792 171.1182 171.3853 171.6506 171.9315 171.9576 172.4114 172.7172 172.9035 173.1117 173.5406 174.2386 175.1199 175.6958 175.8397 176.1558 176.3177 176.6415 176.9734 177.6048 178.0011 178.8955 179.4708 179.6136 179.8427 180.0895 180.4986 180.6492 180.8481 181.3883 181.5673 181.6562 182.0184 182.1839 182.5013 182.8695 183.1108 183.6482 183.8536 184.3290 184.7432 184.7874 185.1456 185.9708 186.0877 186.6646 187.7992 187.9090 188.9798 189.7335 190.3050 190.7168 190.8942 191.3521 191.8744 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