Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 15s8p3d2f1g 20s14p4d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 9s6p4d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 F C F P C C P C C H H H H H H H H H H H H 1 2 1 3 2 2 3 2 2 4 4 4 4 4 4 4 4 4 4 4 4 159.9978284 AuxInfo=1/0/N:5,6,8,9,2,1,3,4,7/E:(1,2,3,4)(6,7)(8,9)/rA:21nFCFPCCPCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s2;s7;s7;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:.5347,-.9426,1.2678;.0492,.024,.4294;-.2458,1.0908,1.2353;1.3235,.6214,-.8096;2.6775,1.0632,.3638;1.9306,-1.0074,-1.428;-1.4643,-.6882,-.4158;-2.2172,.8799,-1.034;-2.5107,-1.0069,1.0709;2.9303,.2523,1.0458;2.3983,1.941,.9436;3.5657,1.3216,-.2123;2.7693,-.8329,-2.1021;2.2571,-1.6728,-.6297;1.148,-1.5041,-2.0003;-1.566,1.3357,-1.7791;-2.4041,1.6054,-.2431;-3.1625,.6463,-1.5233;-2.104,-1.8389,1.6425;-3.5069,-1.2956,.7366;-2.6024,-.1383,1.7219; 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 577 RIJ-COSX (HFX calculated with COS-X)) on IntName C5F2H12P2_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 899 ENuc 709.9655056419 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 6.539e-05 Time for diagonalization 0.279 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 0.494 sec 9 6 9 15 6 6 15 6 6 1 1 1 1 1 1 1 1 1 1 1 1 159.9978284 AuxInfo=1/0/N:5,6,8,9,2,1,3,4,7/E:(1,2,3,4)(6,7)(8,9)/rA:21nFCFPCCPCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s2;s7;s7;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:.5347,-.9426,1.2678;.0492,.024,.4294;-.2458,1.0908,1.2353;1.3235,.6214,-.8096;2.6775,1.0632,.3638;1.9306,-1.0074,-1.428;-1.4643,-.6881,-.4158;-2.2172,.8799,-1.034;-2.5107,-1.0069,1.0709;2.9303,.2523,1.0458;2.3983,1.941,.9436;3.5657,1.3216,-.2123;2.7693,-.8329,-2.1021;2.2571,-1.6728,-.6297;1.148,-1.5041,-2.0003;-1.566,1.3357,-1.7791;-2.4041,1.6054,-.2431;-3.1625,.6463,-1.5233;-2.104,-1.8389,1.6425;-3.5069,-1.2956,.7366;-2.6024,-.1383,1.7219; 0 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 8 159.9978284 AuxInfo=1/0/N:5,6,8,9,2,1,3,4,7/E:(1,2,3,4)(6,7)(8,9)/rA:21nFCFPCCPCCHHHHHHHHHHHH/rB:s1;s2;s2;s4;s4;s2;s7;s7;s5;s5;s5;s6;s6;s6;s8;s8;s8;s9;s9;s9;/rC:.5347,-.9426,1.2678;.0492,.024,.4294;-.2458,1.0908,1.2353;1.3235,.6214,-.8096;2.6775,1.0632,.3638;1.9306,-1.0074,-1.428;-1.4643,-.6882,-.4158;-2.2172,.8799,-1.034;-2.5107,-1.0069,1.0709;2.9303,.2523,1.0458;2.3983,1.941,.9436;3.5657,1.3216,-.2123;2.7693,-.8329,-2.1021;2.2571,-1.6728,-.6297;1.148,-1.5041,-2.0003;-1.566,1.3357,-1.7791;-2.4041,1.6054,-.2431;-3.1625,.6463,-1.5233;-2.104,-1.8389,1.6425;-3.5069,-1.2956,.7366;-2.6024,-.1383,1.7219; -1078.66145035 709.96550564 -1788.62695599 -2901.68157702 1113.05462103 -2155.88582694 1077.22437659 2.00133405 44.999938884766 44.999938884766 89.999877769532 -29.697574601080 -1.760641625052 -31.458216226132 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 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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 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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 -2145.2546 -2145.2501 -698.9303 -698.9200 -298.9468 -294.5142 -294.5039 -294.5015 -294.4991 -193.8550 -193.8509 -139.3588 -139.3545 -139.3516 -139.3491 -139.3472 -139.3450 -40.8317 -39.1929 -25.4561 -24.8792 -23.1683 -23.1507 -22.8604 -19.3398 -19.1383 -18.2713 -16.7192 -16.6107 -15.8581 -14.9084 -14.6997 -14.3204 -14.3137 -14.0890 -13.7541 -13.6695 -13.6147 -13.5842 -12.8599 -11.5351 -11.5197 -10.3068 -8.5557 -8.4804 1.8615 1.8871 2.1033 2.3969 2.9617 3.1156 3.2549 3.4082 3.4885 3.7031 3.8072 3.8919 3.9504 4.0936 4.4481 4.5375 4.5691 4.7199 4.9950 5.2979 5.4814 5.5134 5.8880 6.0482 6.1424 6.2037 6.7638 6.9952 7.5629 7.5842 7.8596 7.9253 7.9752 8.2409 8.7032 9.1316 9.5348 9.6936 9.8604 9.8842 9.9741 10.1926 10.2889 10.5226 10.5508 10.6658 10.8768 11.2144 11.2487 11.5690 11.5869 11.8179 12.2648 12.4378 12.6397 12.7432 12.8973 13.0162 13.3963 13.7193 14.1544 14.7061 14.8539 15.1691 15.2811 15.7905 15.9711 16.1790 16.2522 16.6943 17.0921 17.4642 17.5216 17.7225 17.9054 18.1215 18.2092 18.3203 18.6690 19.1024 19.1109 19.4902 19.5361 19.6955 19.9817 20.1308 20.5855 20.6864 20.8141 21.1594 21.4724 21.6155 22.0348 22.2042 22.2391 22.3356 22.5986 22.8877 22.9236 23.4249 23.5665 23.8932 23.9146 24.0175 24.4558 24.5379 24.7572 24.9336 25.1705 25.1989 25.5677 25.7469 25.8103 26.3183 26.5844 26.6784 26.8577 26.9234 27.2017 27.4724 27.6241 27.7877 28.1816 28.2988 28.5562 28.9761 29.1352 29.3585 29.3955 29.7467 29.7926 30.0138 30.1759 30.5986 30.6957 31.1478 31.6155 31.9624 32.1426 32.5659 32.8346 32.8606 32.9303 33.0530 33.1520 33.7822 33.8597 34.1524 34.4039 34.6646 34.8729 35.1598 35.6941 35.8704 36.0439 36.1732 36.3519 36.4194 36.7131 37.0388 37.2474 37.6980 37.7646 38.1408 38.3465 38.6877 39.1796 39.3957 40.3101 40.6214 40.8759 41.3772 41.4058 41.5597 41.6407 41.8176 42.1999 42.2899 42.5868 42.7126 43.1856 43.5735 43.8185 44.2391 44.2678 44.6433 45.0323 45.5862 46.1556 46.6640 46.8455 48.2318 48.6702 49.2576 49.3411 49.9176 50.0190 50.5328 50.8152 51.8844 52.2306 52.6989 52.7105 53.5102 53.6050 53.6840 53.8058 54.0108 54.2450 54.6600 55.2813 55.4471 55.6134 55.7661 56.3560 56.5104 56.6113 56.7050 56.8345 57.0486 57.4115 57.5102 57.6844 57.7872 57.9223 58.1386 58.3018 58.6596 58.7858 58.9866 59.1188 59.5411 59.7196 59.9841 60.1818 60.3650 60.6517 60.7722 60.8089 61.3109 61.9516 62.1568 62.3276 62.4570 62.5987 62.9917 63.3005 63.3781 63.5195 63.6805 63.8941 64.0658 64.2568 64.4480 64.6537 64.9483 65.2142 65.4420 65.6046 65.8975 66.0446 66.3858 66.5121 66.6491 66.6579 67.1984 67.5035 67.6337 67.8523 68.2946 68.6887 68.8030 68.8873 69.1703 69.6929 69.7049 70.4932 70.8044 71.1198 71.2494 71.5766 71.8123 72.1647 72.5521 72.7676 72.9634 72.9832 73.1441 73.2204 73.6836 74.5919 74.7608 75.3000 75.4963 75.6789 75.7805 76.1485 76.4489 76.6756 76.7325 77.0800 77.1994 77.2785 77.6865 77.9760 78.3244 78.3688 78.4576 78.6981 78.7189 79.2901 79.6689 80.0998 80.4518 80.5342 80.7202 80.9383 81.1336 81.4021 81.6787 81.9010 82.2490 82.7808 82.9643 83.3198 83.4805 83.7262 83.9654 84.1273 84.3845 84.6644 84.8858 85.0773 85.3241 85.7122 85.7409 85.9222 86.2691 86.4309 86.6205 86.9116 86.9294 87.9518 88.0830 88.2576 88.6920 88.7748 89.3222 89.5747 90.1931 90.7103 90.9103 91.1435 91.2384 92.2480 92.6241 92.7908 93.0561 93.2482 93.7716 93.9981 94.2722 94.3861 95.0277 95.1457 95.6499 95.8025 96.0434 96.2182 96.2520 96.3574 96.7653 97.1138 97.1774 97.2540 97.5320 97.6742 97.8340 98.4337 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