Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C F N C C H H H H H H H H H H H H 1 2 2 2 3 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.277,.3254,-.1686;-1.9986,-.9355,.0321;-3.4503,-.781,-.3731;-.0053,.4983,.0692;.465,1.6881,-.1588;.8287,-.397,.5155;2.2782,-.201,.7085;3.077,-.5518,-.5319;-1.7936,1.129,-.5017;-1.9289,-1.2189,1.0851;-1.5238,-1.7139,-.5703;-3.9558,-.0208,.2217;-3.9712,-1.7214,-.208;-3.5499,-.5329,-1.4292;.4712,-1.33,.6644;2.4534,.8252,1.0237;2.5528,-.8358,1.5488;2.9219,-1.5866,-.835;4.1382,-.4279,-.322;2.8292,.0966,-1.3711; 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 524 RIJ-COSX (HFX calculated with COS-X)) on IntName C5FH12N2_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 64 Dim 816 ENuc 403.3964915761 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 4.782e-05 Time for diagonalization 0.154 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.118 sec Total time needed 0.274 sec 7 6 6 6 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.277,.3254,-.1686;-1.9985,-.9355,.0321;-3.4503,-.781,-.3731;-.0053,.4983,.0692;.465,1.6881,-.1588;.8287,-.397,.5155;2.2782,-.201,.7085;3.077,-.5518,-.5319;-1.7936,1.129,-.5017;-1.9289,-1.2189,1.0851;-1.5238,-1.7139,-.5703;-3.9558,-.0208,.2217;-3.9712,-1.7214,-.208;-3.5499,-.5329,-1.4292;.4712,-1.33,.6644;2.4534,.8252,1.0237;2.5528,-.8358,1.5488;2.9219,-1.5866,-.835;4.1382,-.4279,-.322;2.8292,.0966,-1.3711; 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 8 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.277,.3254,-.1686;-1.9986,-.9355,.0321;-3.4503,-.781,-.3731;-.0053,.4983,.0692;.465,1.6881,-.1588;.8287,-.397,.5155;2.2782,-.201,.7085;3.077,-.5518,-.5319;-1.7936,1.129,-.5017;-1.9289,-1.2189,1.0851;-1.5238,-1.7139,-.5703;-3.9558,-.0208,.2217;-3.9712,-1.7214,-.208;-3.5499,-.5329,-1.4292;.4712,-1.33,.6644;2.4534,.8252,1.0237;2.5528,-.8358,1.5488;2.9219,-1.5866,-.835;4.1382,-.4279,-.322;2.8292,.0966,-1.3711; -405.83054092 403.39649158 -809.22703250 -1340.11939822 530.89236572 -810.60886393 404.77832301 2.00259949 32.000006839397 32.000006839397 64.000013678794 -16.569172305691 -1.168040801209 -17.737213106900 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 -705.3781 -417.1741 -417.0803 -305.5305 -300.5561 -300.2831 -298.5277 -298.2564 -47.0422 -38.0506 -36.0141 -30.5185 -29.7238 -27.2206 -26.2015 -25.5748 -24.6560 -24.0507 -23.3437 -21.4478 -20.7454 -20.6278 -20.4879 -19.2090 -18.9670 -17.5964 -17.5524 -17.1493 -16.9339 -16.4160 -16.3669 -14.6880 -2.4413 -2.3401 -1.7956 -1.2579 -1.1023 -0.9280 -0.6009 -0.2721 -0.0141 0.1380 0.3392 0.7566 0.8734 0.9935 1.1214 1.2820 1.5560 1.9539 2.1272 2.2781 2.3923 2.5248 2.7686 2.9740 3.4191 3.6374 3.9823 4.4985 4.7686 5.2079 5.3796 5.5134 5.7670 5.8901 6.3556 6.4471 6.4719 6.7691 7.1124 7.1975 7.2749 7.4358 7.6039 7.8096 7.8754 8.0228 8.3111 8.3980 8.7502 9.0114 9.1934 9.2679 9.8226 10.2621 10.5332 10.9970 11.6224 11.6558 12.0861 12.2971 12.5560 12.8912 13.0672 13.2565 13.9080 14.1111 14.5481 14.9565 15.0258 15.2464 15.4631 15.6003 16.0547 16.1148 16.4900 16.8563 17.4104 17.5047 17.7310 17.9011 18.1422 18.3771 18.5543 18.6482 19.0051 19.1502 19.9128 20.0817 20.2023 20.7003 20.8978 20.9542 21.1024 21.3597 21.5438 21.6563 21.8840 22.0052 22.4548 22.7011 22.9765 23.1829 23.3413 23.5046 23.8841 23.9588 24.2556 24.7474 24.8675 25.1118 25.4007 25.4748 26.1064 26.2841 26.4727 26.8320 27.1059 27.2010 27.5152 27.7063 27.9888 28.3624 28.5648 28.6396 29.2414 29.5027 29.7130 30.3041 30.3765 30.5800 30.9771 31.3169 31.7853 32.3644 32.5789 32.7185 33.3880 33.5592 33.7531 34.4482 34.7222 34.7852 35.0983 35.5421 35.7228 36.0325 36.4732 37.2366 37.9554 38.0915 38.4718 38.5650 38.8813 38.9233 39.3487 40.3677 40.6484 41.2922 42.0177 42.3599 42.4627 43.2951 44.2294 44.3396 45.0975 45.5951 46.3246 46.7546 47.7099 47.9670 47.9827 48.2273 48.5522 48.7878 49.4415 49.5691 49.7551 50.0956 50.5655 50.7620 50.9875 51.0487 51.4832 52.0953 52.3451 52.5455 52.7604 53.0769 53.2697 53.6352 53.9946 54.1722 54.4704 54.6814 54.9368 55.1479 55.3651 55.5869 55.8536 55.9715 56.2451 56.3009 56.4811 57.1476 57.3770 57.5357 57.7317 57.8333 58.2926 58.5050 58.6480 58.7226 58.8981 59.0720 59.1004 59.5307 60.1520 60.2353 60.7720 60.9783 61.2660 61.3909 61.9962 62.4071 62.6294 63.2014 63.3144 63.8459 64.1237 64.5498 64.8264 65.3187 65.4982 66.1546 66.4941 66.8060 67.0571 67.3545 67.6891 68.1111 68.2601 68.5187 68.6805 68.9015 69.3928 69.4592 69.7715 70.0185 70.2141 70.7102 70.9777 71.5668 71.8514 72.2231 72.4402 72.9515 73.0752 73.5626 73.8347 74.2123 74.3974 74.6504 75.0765 75.4210 75.4927 75.7190 76.3814 76.5211 76.9564 77.1881 77.4868 77.5397 77.6728 78.0511 78.2714 78.5997 78.7919 78.9737 79.1538 79.2623 79.6036 79.9948 80.2481 80.4228 81.0914 81.6257 81.7454 82.2626 82.6568 82.9702 83.2733 83.3945 83.9010 84.2688 84.7533 84.8157 84.9690 85.3312 85.9214 86.2098 86.2334 86.4697 87.2910 87.5050 87.9958 88.5286 88.7028 89.5130 89.6780 90.2305 90.4387 90.9755 91.5900 91.7157 92.2762 92.3236 93.0618 93.4842 93.7643 94.0282 94.8516 95.3962 95.9568 96.1944 97.0159 97.2655 97.5784 97.9913 98.6145 98.9981 99.2890 99.7393 100.1756 100.6471 101.5888 102.4229 102.6705 103.0213 103.5523 103.8435 104.2498 105.0079 105.9932 106.3444 106.4498 106.9763 107.1015 107.1346 107.5956 107.8769 107.9791 108.1122 108.2659 108.8514 109.6918 110.3904 110.8142 111.7220 111.8650 112.9566 113.4112 113.9758 114.5414 115.0666 116.5679 117.2189 117.8024 118.9505 119.1982 119.4801 119.8595 120.6453 121.2526 121.9134 122.6149 124.6679 126.9538 127.6306 128.8583 129.5487 129.8677 130.1415 131.7442 133.4024 134.8185 136.6755 139.7623 140.7896 142.2579 142.9058 143.1663 143.8700 144.1410 144.6811 144.8915 145.1925 145.8978 147.2838 147.5072 147.5989 148.2644 148.9160 149.4886 149.6054 149.9810 150.6320 151.3886 151.7083 152.1239 152.7014 153.2539 153.5841 153.8506 154.4725 154.7820 155.1734 156.4783 156.7055 156.9310 157.2135 157.7852 158.3497 158.4960 158.9722 159.4865 160.3433 160.3898 160.7131 161.0686 161.1644 161.5994 161.7510 162.3948 162.7581 162.9614 163.0266 163.1638 163.2629 163.6112 163.9438 164.2885 164.6459 164.8414 164.9810 165.4708 165.8037 165.9200 166.6016 166.8067 167.0938 167.2572 167.8266 168.3316 168.9477 169.2069 169.5101 169.6748 170.2794 170.6666 170.8659 171.1139 171.4044 171.6565 171.9434 172.3155 172.4513 172.6918 172.8540 172.9444 173.3229 173.7176 174.0308 174.1057 174.7743 175.0745 175.8292 176.0096 176.2196 176.3372 177.3487 177.7491 178.1218 178.2895 178.5484 178.9028 179.3043 180.0243 180.6568 181.1366 181.4406 181.6276 182.3488 182.8032 183.0409 183.6003 183.9936 184.1739 184.4041 184.8828 185.4847 185.7090 185.9930 186.2156 186.8619 187.5714 187.8943 188.3723 188.8888 189.4002 189.7844 190.1120 190.4961 190.7293 191.3347 191.8194 192.0595 192.1838 192.6268 193.6162 194.2286 194.4716 194.5309 195.3949 195.7312 196.6698 197.1492 198.0538 198.7858 199.1900 199.2920 199.7555 200.2747 200.5928 200.7257 201.4764 201.7152 202.1813 202.7267 203.0262 203.4646 204.0770 204.2002 204.2465 204.4046 204.5373 205.2592 205.6460 205.7778 206.3474 206.5749 207.0684 207.2547 207.4616 207.6901 207.9902 208.5252 208.6656 208.9823 209.2854 209.7137 209.9416 210.3196 210.5555 211.1468 211.7020 212.0702 212.3836 212.4955 212.7230 213.1445 213.4340 213.5453 213.9870 214.5759 214.6512 215.0635 215.5109 215.7414 215.9698 216.3169 216.7909 217.1814 217.3002 217.4384 217.6441 218.5576 219.4839 219.7841 220.8998 221.1504 221.2595 221.7911 222.1795 222.6840 222.8960 223.6818 223.7899 224.6014 225.1931 225.6485 225.8917 226.2809 226.8064 227.3046 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