Gaussian 09 GINC-KIMIK2033 CBGUSER 000299685 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 216.15491279999992 0 1 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16071.inp" -scrdir="/scratch/" chk=000299685.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000299685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 10 10 11 11 11 12 12 13 9 14 13 13 14 14 7 10 11 15 9 13 16 9 10 12 17 18 19 20 12 21 22 23 24 14 1.8219 1.8148 1.3576 1.3524 1.3433 1.3422 1.5664 1.5526 1.5576 1.0959 1.5546 1.5381 1.118 1.5509 1.5543 1.5575 1.0969 1.109 1.0981 1.0962 1.5532 1.1012 1.0989 1.0988 1.101 1.5597 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 7 7 10 10 11 6 6 6 9 9 13 9 9 9 10 10 12 1 1 1 7 7 8 6 6 6 8 8 19 6 6 6 12 12 21 8 8 8 11 11 23 2 2 2 3 3 7 1 1 1 4 4 5 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 10 11 15 11 15 15 9 13 16 13 16 16 10 12 17 12 17 17 7 8 18 8 18 18 8 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 3 7 14 7 14 14 4 5 13 5 13 13 96.5552 102.4506 106.7514 114.8071 101.4162 116.3337 113.5628 102.4954 115.3217 109.0901 111.2949 109.9119 108.5573 102.1873 106.65 114.7017 101.43 116.0773 114.2125 109.6549 110.2908 107.7685 104.2035 112.305 112.6008 94.1042 113.4929 114.7409 113.4659 114.5689 106.4605 103.5036 110.6392 112.5692 111.4464 112.3115 106.4805 103.2639 112.5464 110.7831 112.3088 111.4968 106.5517 101.0916 110.1137 108.734 113.3922 110.4175 112.4375 109.7887 109.1728 108.6183 102.8919 113.1109 113.1086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 14 14 14 9 9 9 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 16 16 16 6 6 6 9 9 9 16 16 16 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 9 10 10 10 17 17 17 6 6 6 21 21 21 22 22 22 2 2 2 3 3 3 7 7 7 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 7 8 18 4 5 13 9 13 16 9 13 16 9 13 16 8 19 20 8 19 20 8 19 20 12 21 22 12 21 22 12 21 22 1 8 18 1 8 18 1 8 18 2 3 14 2 3 14 2 3 14 1 7 18 1 7 18 1 7 18 6 19 20 6 19 20 6 19 20 11 23 24 11 23 24 11 23 24 8 23 24 8 23 24 8 23 24 1 4 5 1 4 5 1 4 5 -1.7266 112.4681 -124.2512 -115.9226 131.9824 8.2298 -35.0019 86.0876 -151.4786 71.1474 -167.7632 -45.3294 -162.0522 -40.9627 81.4711 54.6443 172.4516 -64.8313 -55.5804 62.2269 -175.056 -179.2905 -61.4833 61.2339 -71.7185 168.7918 49.7901 35.1679 -84.3217 156.6765 160.7439 41.2542 -77.7475 118.3239 0.2733 -121.889 -5.4943 -123.5449 114.2929 -125.7914 116.158 -6.0042 134.2042 21.769 -104.3779 -109.6071 137.9577 11.8108 11.4862 -100.949 132.904 -83.1603 34.4526 156.4197 170.806 -71.5812 50.3859 43.3068 160.9196 -77.1133 -54.2449 -172.0744 65.37 55.7983 -62.0312 175.4132 -179.8139 62.3566 -60.199 71.0548 -50.287 -169.4626 -35.5202 -156.862 83.9624 -161.1576 77.5007 -41.675 0.2333 121.7355 -118.7563 119.1676 -119.3301 0.178 -121.4484 0.0539 119.5621 109.455 -128.3913 -11.9137 -140.485 -18.3313 98.1462 -12.7473 109.4065 -134.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5533 LenP2D= 19026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.16D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00514 0.00677 0.01616 0.02186 0.02248 0.02870 0.02946 0.03692 0.03954 0.04152 0.04317 0.04393 0.04571 0.05081 0.05092 0.05380 0.05487 0.05613 0.05741 0.06015 0.06588 0.06736 0.06778 0.07160 0.07280 0.07366 0.07929 0.08411 0.09030 0.09385 0.10154 0.10236 0.11784 0.13462 0.13818 0.16980 0.18309 0.18686 0.19902 0.21757 0.22208 0.22502 0.24043 0.24540 0.25069 0.25336 0.26631 0.26961 0.27212 0.27509 0.29342 0.31814 0.32702 0.33529 0.33576 0.33787 0.33817 0.33920 0.34027 0.34152 0.34453 0.42112 0.48446 0.54952 0.56052 RFO step: Lambda=-7.91925621D-07. 1 2 0.00116386 0.00000076 0.00000778 0.00000775 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.63956 3.51065 2.71481 2.69332 2.71609 2.67225 2.96018 2.94169 2.94549 2.07812 2.97535 2.89282 2.08611 2.93032 2.93449 2.95694 2.08001 2.07948 2.08503 2.07977 2.97730 2.08647 2.08742 2.08909 2.08611 2.95986 1.62959 1.80579 1.84908 1.97851 1.76070 2.04166 2.00160 1.79282 2.04371 1.92274 1.92339 1.93415 1.84801 1.77795 1.86403 1.98089 1.77882 2.04053 1.99588 1.89684 1.96167 1.83520 1.80554 1.97817 1.98820 1.64994 1.95456 2.00307 1.96292 1.98875 1.89702 1.79638 1.91945 1.96416 1.93825 1.96895 1.87694 1.80159 1.95636 1.92338 1.96504 1.94696 1.87155 1.84035 1.89891 1.86537 1.96722 1.92665 1.95840 1.96506 1.94090 1.87415 1.82614 1.90433 1.95440 -0.10183 1.88582 -2.22515 -1.74257 2.49762 0.35389 -0.52553 1.58414 -2.58680 1.31894 -2.85458 -0.74233 -2.75432 -0.64465 1.46759 0.91490 2.94736 -1.16226 -0.99609 1.03638 -3.07325 3.10367 -1.14705 1.02651 -1.21163 3.00512 0.91298 0.66544 -1.40099 2.79005 2.87569 0.80925 -1.28289 2.00055 -0.08738 -2.24915 -0.18973 -2.27766 1.84375 -2.22942 1.96584 -0.19594 2.65588 0.62116 -1.56694 -1.58769 2.66078 0.47268 0.50490 -1.52981 2.56527 -1.37100 0.67188 2.82707 3.05352 -1.18678 0.96841 0.83797 2.88085 -1.24715 -0.96769 -2.99323 1.12101 0.95666 -1.06888 3.04536 -3.13720 1.12044 -1.04850 1.29290 -0.82616 -2.90905 -0.56514 -2.68420 1.51609 -2.78366 1.38047 -0.70243 -0.06190 2.05128 -2.12676 1.99132 -2.17869 -0.07354 -2.18325 -0.07008 2.03507 1.54008 -2.60846 -0.59528 -2.75022 -0.61558 1.39760 -0.54007 1.59458 -2.67543 0.00015 0.00024 0.00034 -0.00019 0.00023 -0.00009 0.00001 -0.00005 0.00008 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00010 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00002 0.00005 -0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00007 -0.00004 0.00000 0.00002 0.00003 -0.00002 0.00004 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00004 0.00003 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00004 -0.00005 -0.00004 0.00003 0.00002 0.00002 -0.00022 0.00021 -0.00004 0.00030 -0.00006 0.00030 -0.00009 0.00000 -0.00003 -0.00002 0.00005 0.00019 -0.00003 0.00014 0.00001 -0.00011 0.00001 0.00001 -0.00001 0.00005 0.00004 0.00000 0.00001 0.00000 0.00001 0.00042 -0.00009 -0.00021 0.00023 -0.00012 0.00017 -0.00002 -0.00002 -0.00005 -0.00051 0.00040 0.00019 -0.00008 0.00006 0.00003 0.00000 -0.00017 -0.00001 0.00003 0.00012 0.00020 0.00034 -0.00006 0.00005 -0.00023 -0.00028 -0.00002 0.00012 -0.00012 -0.00001 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0.00084 0.00090 0.00062 0.00070 0.00075 0.00082 0.00090 0.00075 -0.00066 0.00051 -0.00046 0.00018 -0.00025 0.00034 0.00003 -0.00026 -0.00011 0.00004 -0.00021 0.00025 0.00020 -0.00002 0.00001 -0.00009 -0.00004 -0.00015 0.00004 -0.00006 0.00008 -0.00006 0.00019 -0.00028 -0.00037 0.00039 0.00000 -0.00007 0.00008 -0.00003 0.00014 -0.00007 0.00000 0.00016 -0.00019 -0.00006 -0.00014 -0.00036 -0.00026 0.00042 0.00022 0.00011 0.00013 0.00012 -0.00029 -0.00003 0.00000 0.00009 0.00001 -0.00013 -0.00013 -0.00017 0.00023 0.00015 0.00006 0.00016 -0.00001 -0.00007 -0.00012 -0.00001 -0.00009 0.00025 -0.00014 0.00009 -0.00018 0.00007 -0.00002 -0.00030 -0.00073 0.00054 0.00021 0.00020 0.00003 0.00022 -0.00003 0.00021 -0.00042 -0.00001 -0.00012 -0.00001 -0.00002 0.00036 -0.00006 -0.00016 -0.00039 -0.00012 -0.00026 -0.00048 -0.00021 -0.00034 -0.00023 0.00004 -0.00009 0.00030 0.00008 0.00008 0.00002 -0.00020 -0.00020 0.00006 -0.00016 -0.00016 0.00118 0.00116 0.00107 0.00086 0.00084 0.00075 0.00090 0.00088 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0.00042 0.00004 -0.00011 -0.00007 0.00092 0.00077 0.00081 3.64016 3.51174 2.71552 2.69295 2.71654 2.67209 2.96028 2.94144 2.94580 2.07814 2.97516 2.89291 2.08612 2.93025 2.93475 2.95703 2.08001 2.07951 2.08492 2.07978 2.97719 2.08651 2.08738 2.08916 2.08605 2.96046 1.62924 1.80522 1.84971 1.97839 1.76080 2.04172 2.00155 1.79292 2.04311 1.92314 1.92377 1.93388 1.84800 1.77784 1.86368 1.98045 1.77924 2.04078 1.99611 1.89718 1.96211 1.83484 1.80558 1.97794 1.98802 1.64994 1.95455 2.00282 1.96274 1.98891 1.89726 1.79650 1.91962 1.96406 1.93820 1.96882 1.87694 1.80146 1.95666 1.92318 1.96517 1.94668 1.87170 1.84028 1.89880 1.86476 1.96785 1.92650 1.95862 1.96503 1.94104 1.87420 1.82637 1.90409 1.95423 -0.10350 1.88465 -2.22652 -1.74186 2.49796 0.35431 -0.52688 1.58299 -2.58808 1.31769 -2.85562 -0.74351 -2.75526 -0.64539 1.46673 0.91576 2.94802 -1.16150 -0.99576 1.03650 -3.07302 3.10395 -1.14697 1.02669 -1.21096 3.00570 0.91350 0.66570 -1.40082 2.79017 2.87607 0.80955 -1.28265 2.00250 -0.08612 -2.24756 -0.18734 -2.27596 1.84579 -2.22708 1.96749 -0.19396 2.65439 0.61945 -1.56912 -1.58917 2.65908 0.47051 0.50330 -1.53164 2.56298 -1.37248 0.67104 2.82586 3.05174 -1.18792 0.96690 0.83647 2.87999 -1.24837 -0.96786 -2.99333 1.12060 0.95621 -1.06927 3.04467 -3.13689 1.12083 -1.04843 1.29346 -0.82583 -2.90898 -0.56451 -2.68380 1.51623 -2.78379 1.38011 -0.70304 -0.06237 2.05116 -2.12679 1.99110 -2.17856 -0.07332 -2.18361 -0.07008 2.03516 1.54061 -2.60808 -0.59486 -2.75018 -0.61569 1.39753 -0.53914 1.59534 -2.67462 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000343 0.000047 0.005973 0.001164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.007780e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 8 9 10 10 11 11 11 12 12 13 9 14 13 13 14 14 7 10 11 15 9 13 16 9 10 12 17 18 19 20 12 21 22 23 24 14 1.926 1.8578 1.4366 1.4252 1.4373 1.4141 1.5665 1.5567 1.5587 1.0997 1.5745 1.5308 1.1039 1.5507 1.5529 1.5647 1.1007 1.1004 1.1033 1.1006 1.5755 1.1041 1.1046 1.1055 1.1039 1.5663 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 9 7 7 7 10 10 11 6 6 6 9 9 13 9 9 9 10 10 12 1 1 1 7 7 8 6 6 6 8 8 19 6 6 6 12 12 21 8 8 8 11 11 23 2 2 2 3 3 7 1 1 1 4 4 5 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 10 11 15 11 15 15 9 13 16 13 16 16 10 12 17 12 17 17 7 8 18 8 18 18 8 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 3 7 14 7 14 14 4 5 13 5 13 13 93.3687 103.4642 105.9447 113.3605 100.8806 116.9783 114.6835 102.7211 117.0957 110.165 110.2023 110.8184 105.883 101.8689 106.8012 113.4967 101.919 116.9138 114.3558 108.6808 112.3956 105.1492 103.45 113.341 113.9156 94.5346 111.9881 114.7674 112.4668 113.9469 108.6915 102.9252 109.9764 112.5381 111.0534 112.8126 107.541 103.2234 112.0909 110.2016 112.5885 111.5525 107.2316 105.4444 108.7994 106.8781 112.7137 110.3891 112.208 112.5898 111.2051 107.3808 104.6299 109.1104 111.9789 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 14 14 14 9 9 9 10 10 10 11 11 11 15 15 15 7 7 7 11 11 11 15 15 15 7 7 7 10 10 10 15 15 15 6 6 6 13 13 13 16 16 16 6 6 6 9 9 9 16 16 16 10 10 10 12 12 12 17 17 17 9 9 9 12 12 12 17 17 17 9 9 9 10 10 10 17 17 17 6 6 6 21 21 21 22 22 22 2 2 2 3 3 3 7 7 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 9 9 9 14 14 14 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 7 8 18 4 5 13 9 13 16 9 13 16 9 13 16 8 19 20 8 19 20 8 19 20 12 21 22 12 21 22 12 21 22 1 8 18 1 8 18 1 8 18 2 3 14 2 3 14 2 3 14 1 7 18 1 7 18 1 7 18 6 19 20 6 19 20 6 19 20 11 23 24 11 23 24 11 23 24 8 23 24 8 23 24 8 23 24 1 4 5 1 4 5 1 4 -5.8346 108.0495 -127.4917 -99.842 143.1028 20.2764 -30.1105 90.7647 -148.2126 75.5696 -163.5552 -42.5325 -157.8111 -36.9359 84.0868 52.4199 168.8716 -66.5927 -57.0715 59.3802 -176.0841 177.8271 -65.7212 58.8145 -69.421 172.181 52.3098 38.127 -80.271 159.8578 164.7648 46.3668 -73.5043 114.6232 -5.0063 -128.8668 -10.8708 -130.5003 105.6391 -127.7364 112.6341 -11.2264 152.1705 35.5899 -89.779 -90.9681 152.4513 27.0824 28.9287 -87.6519 146.9792 -78.5524 38.4961 161.9793 174.954 -67.9975 55.4858 48.012 165.0605 -71.4562 -55.4444 -171.4995 64.229 54.8129 -61.2422 174.4863 -179.7482 64.1968 -60.0748 74.0778 -47.3353 -166.6764 -32.3801 -153.7932 86.8657 -159.4918 79.0951 -40.246 -3.5465 117.5296 -121.8542 114.0942 -124.8297 -4.2134 -125.0912 -4.0151 116.6011 88.2404 -149.4537 -34.1069 -157.5761 -35.2701 80.0766 -30.9435 91.3625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15491279999992 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565797 0.000000 3.839829 2.092455 0.000000 2.597834 3.393729 2.589786 0.000000 2.587488 2.536498 3.180936 2.100087 0.000000 3.748863 3.647213 2.795781 4.000649 4.831045 0.000000 2.764304 2.375935 2.417979 3.444585 3.624417 1.566415 0.000000 2.772012 4.676145 4.320374 4.198435 4.948493 2.274217 2.450544 0.000000 1.821872 3.400756 3.643765 3.607247 3.744632 2.433979 1.554618 1.550862 0.000000 3.303639 4.510177 3.474890 3.631475 4.894483 1.552633 2.431671 1.554334 2.416382 0.000000 4.627579 4.714141 4.257253 5.440561 6.075506 1.557554 2.507192 2.438873 2.931829 2.407067 0.000000 4.134253 5.301961 5.055315 5.543455 6.143013 2.442963 2.955406 1.557480 2.493007 2.408564 1.553166 0.000000 2.744747 1.357571 1.352392 2.425213 2.424299 2.623079 1.538149 3.593649 2.553348 3.239242 3.918758 4.416531 0.000000 1.814848 2.373957 2.394417 1.343277 1.342185 3.599411 2.574834 3.736322 2.714372 3.556804 4.894506 4.967097 1.559673 0.000000 4.539091 3.758640 2.481268 4.198786 5.152491 1.095891 2.257233 3.322040 3.427502 2.263013 2.234197 3.422844 2.835157 3.985973 0.000000 3.556911 2.381964 3.012165 4.406095 4.188861 2.202101 1.118049 3.181571 2.202454 3.371700 2.606571 3.228549 2.170380 3.387988 2.741387 0.000000 2.899995 5.506716 5.167245 4.536856 5.346664 3.321625 3.437853 1.096943 2.242834 2.262351 3.425798 2.242853 4.408321 4.205579 4.323470 4.186825 0.000000 2.404645 3.775203 4.480778 4.540100 4.258346 3.225840 2.226087 2.226444 1.109015 3.394375 3.300303 2.683115 3.276941 3.480597 4.229643 2.358953 2.741863 0.000000 4.303731 5.527066 4.291773 4.473672 5.925487 2.230644 3.439168 2.231830 3.422726 1.098093 2.682552 2.682141 4.259240 4.583636 2.677219 4.280851 2.680320 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0 0 0 216.15491279999992 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.365514 0.000000 4.019922 2.277214 0.000000 2.751079 3.601655 2.661698 0.000000 2.711342 2.633922 3.101520 2.256585 0.000000 3.797317 3.804983 2.915692 3.571795 4.810752 0.000000 2.851474 2.413432 2.461623 3.284065 3.768229 1.566462 0.000000 2.896486 4.621772 4.553805 4.046170 5.093488 2.284044 2.453427 0.000000 1.925971 3.246489 3.774452 3.563073 3.956148 2.453369 1.574485 1.550658 0.000000 3.344562 4.630642 3.803710 3.264636 4.876021 1.556673 2.452054 1.552868 2.409657 0.000000 4.752041 4.788798 4.283207 5.072909 6.157686 1.558687 2.494952 2.461414 2.989931 2.401822 0.000000 4.268336 5.219302 5.157212 5.310361 6.288334 2.451604 2.912554 1.564746 2.501135 2.421464 1.575520 0.000000 2.764590 1.436615 1.425243 2.448086 2.472013 2.642277 1.530813 3.636340 2.546973 3.331803 3.907369 4.395411 0.000000 1.857757 2.413242 2.457652 1.437292 1.414096 3.475141 2.570831 3.746734 2.753384 3.466841 4.831365 4.949523 1.566291 0.000000 4.525617 4.003525 2.523682 3.621360 4.987814 1.099696 2.242595 3.336744 3.430478 2.277223 2.251766 3.454841 2.822362 3.767792 0.000000 3.656981 2.391730 2.901954 4.280071 4.411467 2.205603 1.103923 3.155029 2.221064 3.371389 2.583153 3.143205 2.118254 3.419424 2.748897 0.000000 3.033354 5.417882 5.461274 4.494692 5.525210 3.338335 3.449673 1.100696 2.230934 2.273829 3.449463 2.254003 4.474292 4.261190 4.347123 4.161014 0.000000 2.455199 3.480177 4.520925 4.530224 4.505442 3.292597 2.250074 2.235832 1.100416 3.404880 3.446258 2.747002 3.211614 3.515741 4.283384 2.411199 2.705021 0.000000 4.358787 5.678971 4.637976 4.080548 5.889960 2.219630 3.446159 2.222225 3.415084 1.103348 2.630610 2.675976 4.359377 4.496870 2.697577 4.257506 2.691866 4.325069 0.000000 2.952095 4.536794 3.582295 2.354581 4.207109 2.251651 2.790345 2.238303 2.713438 1.100566 3.426209 3.437505 3.163217 2.865134 2.697819 3.857661 2.688691 3.797611 1.790789 0.000000 5.648576 5.741185 4.907660 5.657376 6.995527 2.196462 3.470043 3.176934 3.983953 2.801649 1.104111 2.225118 4.765272 5.644314 2.526042 3.605538 4.033723 4.500936 2.587595 3.830206 0.000000 5.240452 4.653404 4.412043 5.672123 6.446611 2.229253 2.692618 3.273855 3.404224 3.389123 1.104616 2.247658 4.063000 5.233811 2.724053 2.305548 4.275701 3.605734 3.722158 4.337971 1.781683 0.000000 4.488041 5.256102 5.624602 5.945026 6.572327 3.209366 3.220410 2.229719 2.662809 3.383216 2.245533 1.105497 4.711351 5.338960 4.219603 3.150776 2.755460 2.442144 3.764311 4.315813 3.008242 2.429484 0.000000 5.072405 6.296908 6.074596 6.031498 7.207798 3.230484 3.951018 2.204556 3.464405 2.889206 2.231310 1.103921 5.396546 5.838625 4.123157 4.224452 2.500479 3.711090 2.727234 3.910438 2.378893 2.971876 1.778709 0.000000 1.0402222 0.5315722 0.4651385 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 166 166 166 166 166 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5525 LenP2D= 18940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1145.21824226816 -1145.23122289501 -0.012980626849 -1145.45645584993 -0.225232954917 -1145.45712581216 -0.000669962230 -1145.46132604652 -0.004200234364 -1145.46136512758 -0.000039081065 -1145.46138328623 -0.000018158650 -1145.46147674301 -0.000093456776 -1145.46147709831 -0.000000355298 -1145.46147710156 -0.000000003256 -1145.46147719941 -0.000000097850 -1145.46147720105 -0.000000001638 -1145.46147720120 -0.000000000151 -1145.46147720121 -0.000000000010 -1145.46147720123 -0.000000000013 -1145.46147720 15 1.142108254600e+03 -5.060693691290e+03 1.595912589777e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03704340e+00 -1.26050018e-01 3.22947104e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 9 9 9 9 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007249861 -0.034722494 -0.001330434 0.030857060 0.001718508 0.058956701 -0.004214337 0.044264719 -0.050077524 0.000811316 0.020668943 -0.070760064 0.060186970 -0.003967654 0.035743525 -0.001353080 0.000419945 -0.001368015 -0.009636715 0.009318709 0.006660438 -0.008863149 0.003959744 -0.000276288 -0.019611724 -0.001486973 0.008764099 0.000865689 -0.000719254 0.001833366 0.000461146 0.006344529 -0.000350821 -0.003452763 -0.006069051 -0.002118294 -0.026785587 -0.028747775 0.000957061 -0.038586524 -0.009736532 0.022055728 0.002991013 0.002260372 0.000549069 0.005933464 -0.000986618 -0.008386706 0.001324324 -0.003088799 0.000624584 0.000337995 0.001840584 -0.004764655 -0.004875707 0.000616214 0.000585370 0.005979708 -0.001476717 -0.000240090 -0.000552302 0.001082939 -0.002310055 0.001436014 0.001929182 0.003736931 0.000819962 -0.002795228 0.003577534 -0.001322634 -0.000627293 -0.002061458 0.070760064 0.018745879 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.49003886316 -1145.49028774354 -0.000248880387 -1145.49028696927 0.000000774273 -1145.49029073529 -0.000003766025 -1145.49029788425 -0.000007148954 -1145.49029803762 -0.000000153374 -1145.49029810730 -0.000000069682 -1145.49029820184 -0.000000094532 -1145.49029820711 -0.000000005270 -1145.49029820720 -0.000000000090 -1145.49029820722 -0.000000000022 -1145.49029820723 -0.000000000008 -1145.49029821 12 1.141020815526e+03 -5.023214890621e+03 1.577976871621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 939524096 MDV= 838648505 LenX= 838648505 LenY= 838619840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.119058 -24.301206 -24.297885 -24.296827 -24.293712 -10.108951 -10.097294 -9.969420 -9.952817 -9.930217 -9.930068 -9.916046 -9.914409 -9.908122 -7.720437 -5.743739 -5.739084 -5.729299 -1.164399 -1.144767 -1.105310 -1.095890 -0.839214 -0.774920 -0.714034 -0.688862 -0.658704 -0.654242 -0.580912 -0.565878 -0.528446 -0.522866 -0.510834 -0.505929 -0.485387 -0.477253 -0.452796 -0.449604 -0.447115 -0.412406 -0.386991 -0.376096 -0.372697 -0.363156 -0.358847 -0.354123 -0.348714 -0.344580 -0.340940 -0.339017 -0.327884 -0.323010 -0.318255 -0.309962 -0.298083 -0.296086 -0.288456 -0.235841 -0.051623 -0.033932 -0.016662 0.014369 0.057400 0.072569 0.083138 0.086971 0.089815 0.098851 0.108041 0.114338 0.116929 0.121390 0.135986 0.156348 0.158356 0.161797 0.169182 0.185977 0.191717 0.205460 0.221710 0.228421 0.253656 0.259908 0.266185 0.274384 0.280235 0.293057 0.301479 0.316924 0.319167 0.346566 0.360454 0.368611 0.388669 0.397358 0.397540 0.409822 0.411372 0.422701 0.428798 0.438927 0.450048 0.463574 0.468918 0.486526 0.514869 0.522010 0.567334 0.579916 0.594531 0.625889 0.629937 0.707431 0.737615 0.766273 0.774745 0.808178 0.835287 0.868325 0.886833 0.917113 0.940085 0.943457 0.966914 0.980173 0.993463 1.011863 1.040811 1.053691 1.071008 1.081886 1.087443 1.099234 1.127473 1.140500 1.165891 1.178661 1.184463 1.212621 1.230189 1.249615 1.320905 1.365319 1.420870 1.464759 1.839185 1.916621 1.956307 2.061242 5.113667 5.138308 5.220909 7.393016 22.301617 22.427021 22.493885 22.564130 22.588028 22.622630 22.637810 22.649762 22.661114 52.927625 52.965199 52.977082 53.020334 191.639456 121.095925 37.167013 37.166971 37.167416 37.166930 15.962290 15.961100 15.958063 15.955964 15.958308 15.958241 15.958157 15.957901 15.956468 18.392132 17.452540 17.459270 17.472795 3.329400 3.555953 3.831393 3.945768 1.391201 1.812545 1.873995 1.769534 1.850951 1.493328 2.127116 1.995043 1.870834 1.859849 2.290558 1.784195 1.317423 2.768371 1.538317 1.142617 2.000244 1.550585 2.883344 2.472311 2.840514 2.358958 2.403092 2.672017 2.315858 2.792725 2.918080 1.929531 1.519816 1.557938 1.523990 1.585468 2.343558 1.327843 1.753581 2.045080 2.167705 2.875746 2.895235 3.185358 1.628228 1.729559 1.776971 1.320868 2.896153 1.400544 1.514408 1.317769 1.645884 2.142938 1.598425 1.326518 1.456406 1.708838 1.710672 1.664986 1.773323 1.612926 1.452742 1.958172 1.710976 1.606430 1.487592 1.410850 1.658626 1.684018 1.315504 1.665687 2.134598 1.498844 1.884762 1.751486 1.628631 2.450098 1.816386 2.308900 2.312044 2.414164 2.429654 2.134281 2.580338 1.711611 2.118255 2.036709 1.931639 1.973659 2.078485 2.155332 2.026574 1.956207 2.318054 2.291174 2.625990 3.165322 3.097031 3.008216 3.138506 3.093102 3.149115 3.084102 3.148562 3.147217 3.170936 3.268356 3.190108 3.222724 3.163710 3.294438 3.180489 3.071865 3.033355 2.895263 3.194096 3.494069 3.290300 2.922812 3.110401 2.826475 3.112229 3.062263 3.219850 2.996297 3.012462 2.924909 6.363507 6.498735 6.369402 6.426796 13.851849 13.871955 13.861618 29.741469 57.410823 57.400709 57.402989 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74110 1.22726 0.97875 1.00702 1.09507 0.82822 1.79312 1.79315 1.80799 0.21163 0.21197 0.20891 0.63257 0.62892 0.82815 0.42399 0.47021 0.79639 1.13103 0.86124 1.02883 0.91933 1.35010 1.40141 1.15494 0.44873 0.50042 0.37167 1.13102 0.86125 1.02889 0.91899 1.41205 1.13181 1.36488 0.48808 0.35213 0.47189 1.13104 0.86126 1.02890 0.91856 1.40285 1.39176 1.10679 0.49806 0.47494 0.33819 1.13104 0.86124 1.03118 0.91343 1.08328 1.41678 1.40505 0.31541 0.48284 0.48955 1.17437 0.81409 0.72466 0.60456 0.84457 0.91603 0.83950 0.03204 0.21567 0.03272 1.17431 0.81404 0.72470 0.58606 0.84435 0.85491 0.93386 0.00128 0.05563 0.14765 1.17439 0.81409 0.72723 0.55894 0.83687 0.91538 0.84616 -0.04413 0.21182 0.03910 1.17450 0.81395 0.71724 0.75692 0.80268 0.84108 0.90999 0.15156 0.12261 0.33394 1.17430 0.81417 0.72179 0.65251 0.93681 0.83268 0.88923 0.30593 0.08233 0.09855 1.17433 0.81421 0.72369 0.64016 0.86994 0.86221 0.91352 0.13576 0.11647 0.24015 1.17432 0.81423 0.72290 0.63811 0.88750 0.84727 0.91096 0.15896 0.10094 0.19829 1.17477 0.81364 0.79051 0.40142 0.91680 0.72683 0.71327 0.07429 0.04968 0.05296 1.17478 0.81383 0.76987 0.61630 0.72512 0.90643 0.72470 0.09216 0.13162 0.11802 0.51479 0.20330 0.51119 0.19886 0.51612 0.21880 0.51453 0.17944 0.51423 0.24932 0.51284 0.20987 0.51546 0.23864 0.51575 0.26639 0.51513 0.27145 0.51460 0.24556 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F F C C C C C C C C C H H H H H H H H H H 0.315599 -0.167697 -0.160997 -0.152346 -0.129791 -0.198208 -0.136785 -0.079842 -0.624474 -0.508303 -0.490442 -0.453469 0.285831 -0.072823 0.281912 0.289949 0.265081 0.306039 0.236447 0.277290 0.245905 0.217863 0.213424 0.239838 0.00000 -2.22532699e+00 -3.17537537e-01 3.23872850e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6562 -0.8071 0.8232 5.7725 -91.0215 -89.3709 -89.0958 -0.7294 -0.9308 -0.9080 -1.1921 0.4585 0.7336 -0.7294 -0.9308 -0.9080 -15.6765 37.6411 -4.5393 -4.4491 11.9563 -8.5467 -6.7963 13.0122 -2.3754 0.5154 -1896.4028 -789.9668 -471.2966 17.1170 36.2145 15.3050 -33.0268 15.3119 -33.8737 -442.9382 -398.0143 -207.1675 -10.4242 3.8989 2.1921 0 -1145.4902982 3.708E-9 1.21E-4 -0.8863157,0.3408807,0.545435,-0.5423263,-0.6920281,-0.6750912 C01 [X(C9H10F4S1)] -2.225327 -0.3175375 0.3238728 @ -0.000004129 -0.000329287 0.000036992 0.000187369 -0.000045315 0.000301607 0.000047299 -0.000197580 0.000081813 -0.000046986 0.000084627 -0.000198517 -0.000093167 0.000014242 0.000043877 0.000040728 0.000017089 -0.000053902 -0.000004521 -0.000174881 0.000032897 -0.000110506 0.000026976 -0.000046268 -0.000120626 0.000138062 -0.000024887 0.000086970 0.000053119 -0.000033724 -0.000083761 0.000003719 -0.000042325 -0.000003186 -0.000007925 0.000093859 -0.000339050 0.000413582 -0.000383529 0.000353281 0.000002564 0.000149540 0.000012702 0.000009394 0.000013962 0.000016125 -0.000038960 0.000024179 0.000038228 -0.000007985 0.000013165 -0.000013453 -0.000013668 0.000006936 0.000021837 0.000003086 0.000029662 0.000035069 0.000024930 0.000017778 -0.000017316 0.000003863 -0.000010626 -0.000003225 -0.000011083 -0.000020305 -0.000022819 0.000004203 0.000006362 0.000023137 0.000027227 -0.000038549 216.15491279999992 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000299685 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H10F4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15491279999992 0 1 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16604.inp" -scrdir="/scratch/" chk=000299685-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000299685 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 19 19 19 19 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000569 0.000169 0.044116 0.012028 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.093900e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1158.7268815521 168 388 168 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15491279999992 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.365514 0.000000 4.019922 2.277214 0.000000 2.751079 3.601655 2.661698 0.000000 2.711342 2.633922 3.101521 2.256586 0.000000 3.797317 3.804983 2.915691 3.571795 4.810752 0.000000 2.851474 2.413433 2.461623 3.284065 3.768229 1.566461 0.000000 2.896486 4.621772 4.553805 4.046170 5.093488 2.284044 2.453428 0.000000 1.925971 3.246489 3.774452 3.563073 3.956149 2.453369 1.574485 1.550658 0.000000 3.344562 4.630642 3.803710 3.264636 4.876021 1.556673 2.452055 1.552867 2.409657 0.000000 4.752041 4.788798 4.283207 5.072909 6.157687 1.558687 2.494952 2.461414 2.989930 2.401822 0.000000 4.268336 5.219302 5.157212 5.310362 6.288335 2.451604 2.912554 1.564747 2.501135 2.421465 1.575520 0.000000 2.764590 1.436615 1.425243 2.448086 2.472014 2.642277 1.530812 3.636339 2.546973 3.331803 3.907369 4.395411 0.000000 1.857756 2.413242 2.457653 1.437292 1.414097 3.475141 2.570831 3.746734 2.753384 3.466841 4.831366 4.949524 1.566292 0.000000 4.525616 4.003525 2.523681 3.621360 4.987814 1.099695 2.242594 3.336743 3.430477 2.277223 2.251766 3.454841 2.822361 3.767792 0.000000 3.656981 2.391730 2.901954 4.280071 4.411467 2.205603 1.103923 3.155028 2.221063 3.371389 2.583154 3.143205 2.118253 3.419424 2.748897 0.000000 3.033354 5.417882 5.461274 4.494692 5.525211 3.338335 3.449673 1.100696 2.230934 2.273829 3.449463 2.254003 4.474292 4.261189 4.347123 4.161014 0.000000 2.455199 3.480177 4.520925 4.530225 4.505443 3.292596 2.250074 2.235832 1.100416 3.404880 3.446258 2.747002 3.211614 3.515741 4.283383 2.411199 2.705021 0.000000 4.358787 5.678972 4.637976 4.080548 5.889960 2.219631 3.446159 2.222225 3.415084 1.103348 2.630610 2.675977 4.359377 4.496870 2.697577 4.257506 2.691866 4.325069 0.000000 2.952095 4.536794 3.582295 2.354581 4.207110 2.251651 2.790345 2.238303 2.713437 1.100566 3.426209 3.437505 3.163216 2.865134 2.697818 3.857661 2.688691 3.797612 1.790789 0.000000 5.648576 5.741186 4.907660 5.657376 6.995527 2.196463 3.470043 3.176934 3.983953 2.801650 1.104111 2.225117 4.765272 5.644314 2.526042 3.605538 4.033724 4.500936 2.587596 3.830206 0.000000 5.240451 4.653405 4.412043 5.672123 6.446611 2.229253 2.692618 3.273855 3.404223 3.389123 1.104617 2.247658 4.062999 5.233810 2.724053 2.305548 4.275701 3.605734 3.722158 4.337971 1.781683 0.000000 4.488040 5.256102 5.624601 5.945026 6.572327 3.209366 3.220409 2.229719 2.662808 3.383216 2.245533 1.105497 4.711350 5.338959 4.219602 3.150776 2.755460 2.442143 3.764311 4.315813 3.008242 2.429483 0.000000 5.072405 6.296909 6.074597 6.031499 7.207799 3.230484 3.951018 2.204557 3.464405 2.889206 2.231310 1.103921 5.396546 5.838625 4.123157 4.224452 2.500479 3.711090 2.727235 3.910438 2.378893 2.971877 1.778709 0.000000 C9H10F4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15491279999992 AuxInfo=1/0/N:11,12,10,6,8,7,9,13,14,2,3,4,5,1/E:(10,11)(12,13)/rA:24SFFFFCCCCCCCCCHHHHHHHHHH/rB:;;;;;s6;;s1s7s8;s6s8;s6;s8s11;s2s3s7;s1s4s5s13;s6;s7;s8;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0402222 0.5315721 0.4651385 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 29726 LenC2= 5525 LenP2D= 18940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 1.34D-03 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1145.23565614973 -1145.21309755014 0.022558599597 -1145.47897724748 -0.265879697348 -1145.48219199111 -0.003214743621 -1145.49003286263 -0.007840871527 -1145.49021623189 -0.000183369255 -1145.49024564159 -0.000029409704 -1145.49024655854 -0.000000916953 -1145.49024019977 0.000006358770 -1145.49024061732 -0.000000417543 -1145.49024056226 0.000000055057 -1145.49024070700 -0.000000144737 -1145.49024070948 -0.000000002483 -1145.49024070975 -0.000000000267 -1145.49024070974 0.000000000011 -1145.49024070978 -0.000000000045 -1145.49024071 16 1.141021102299e+03 -5.023215353895e+03 1.577977129335e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 939524096 MDV= 838648229 LenX= 838648229 LenY= 838619564 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190857. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.51D-15 1.33D-09 XBig12= 1.25D+02 3.34D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.51D-15 1.33D-09 XBig12= 2.28D+01 7.62D-01. 72 vectors produced by pass 2 Test12= 8.51D-15 1.33D-09 XBig12= 2.06D-01 4.40D-02. 72 vectors produced by pass 3 Test12= 8.51D-15 1.33D-09 XBig12= 1.40D-04 1.49D-03. 53 vectors produced by pass 4 Test12= 8.51D-15 1.33D-09 XBig12= 3.29D-08 1.59D-05. 5 vectors produced by pass 5 Test12= 8.51D-15 1.33D-09 XBig12= 2.75D-12 2.31D-07. 3 vectors produced by pass 6 Test12= 8.51D-15 1.33D-09 XBig12= 1.38D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 122.332 2.245 100.407 -2.066 3.333 89.452 195.579 -0.357 180.533 -8.326 11.893 166.026 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1164.700S 2018-04-19T16:52:39.000+02:00 -88.11904 -24.30120 -24.29790 -24.29683 -24.29371 -10.10895 -10.09730 -9.96942 -9.95282 -9.93022 -9.93006 -9.91603 -9.91441 -9.90810 -7.72042 -5.74372 -5.73907 -5.72928 -1.16440 -1.14477 -1.10531 -1.09589 -0.83921 -0.77492 -0.71403 -0.68886 -0.65870 -0.65424 -0.58091 -0.56588 -0.52845 -0.52287 -0.51084 -0.50593 -0.48539 -0.47726 -0.45279 -0.44958 -0.44711 -0.41241 -0.38699 -0.37610 -0.37270 -0.36315 -0.35885 -0.35412 -0.34872 -0.34458 -0.34094 -0.33901 -0.32788 -0.32301 -0.31826 -0.30996 -0.29808 -0.29608 -0.28845 -0.23583 -0.05162 -0.03394 -0.01666 0.01436 0.05742 0.07257 0.08314 0.08699 0.08981 0.09886 0.10804 0.11434 0.11693 0.12140 0.13600 0.15637 0.15837 0.16180 0.16919 0.18597 0.19172 0.20547 0.22172 0.22842 0.25366 0.25992 0.26619 0.27439 0.28024 0.29307 0.30150 0.31694 0.31917 0.34659 0.36048 0.36861 0.38865 0.39735 0.39756 0.40984 0.41137 0.42270 0.42880 0.43894 0.45005 0.46358 0.46893 0.48652 0.51486 0.52201 0.56734 0.57990 0.59453 0.62588 0.62995 0.70740 0.73766 0.76625 0.77474 0.80819 0.83528 0.86834 0.88683 0.91713 0.94009 0.94345 0.96691 0.98021 0.99347 1.01188 1.04081 1.05371 1.07101 1.08189 1.08744 1.09925 1.12747 1.14047 1.16590 1.17865 1.18444 1.21261 1.23018 1.24958 1.32091 1.36530 1.42087 1.46476 1.83917 1.91662 1.95627 2.06121 5.11367 5.13829 5.22093 7.39304 22.30161 22.42702 22.49389 22.56413 22.58803 22.62264 22.63781 22.64977 22.66111 52.92762 52.96520 52.97708 53.02033 191.63947 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S F F F F C C C C C C C C C H H H H H H H H H H 0.315531 -0.167691 -0.160966 -0.152363 -0.129819 -0.198454 -0.136524 -0.080033 -0.624492 -0.507972 -0.490416 -0.453332 0.285661 -0.072684 0.281937 0.289893 0.265088 0.306051 0.236389 0.277257 0.245898 0.217835 0.213410 0.239797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S F F F F C C C C C C C C C 0.315531 -0.167691 -0.160966 -0.152363 -0.129819 0.083483 0.153369 0.185055 -0.318441 0.005674 -0.026683 -0.000125 0.285661 -0.072684 0.00000 2.23595173e+00 -2.37445184e-01 -3.18451973e-01 1.22332422e+02 2.24475776e+00 1.00407025e+02 -2.06587776e+00 3.33280386e+00 8.94518139e+01 -15.7940 -13.6406 0.0004 0.0011 0.0014 1.9477 52.1543 81.8321 165.3815 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.0913 81.7939 165.3597 191.8821 215.0287 246.5339 261.6943 287.2167 302.0024 315.3792 367.0425 380.4285 406.9793 463.9196 489.5782 536.3876 546.3152 606.4224 644.0641 744.1113 766.0508 773.1559 804.2714 860.3698 872.1468 882.5820 910.2684 927.4917 938.3089 950.4440 959.8197 963.5272 978.3700 1016.2754 1023.0598 1041.3660 1052.5918 1112.9032 1119.0179 1127.1284 1150.1646 1179.7224 1190.6323 1198.9187 1216.0654 1233.3206 1261.8974 1268.2770 1283.0028 1298.1443 1301.0806 1307.5526 1331.1181 1469.2176 1478.5316 1501.2175 3002.3753 3016.2508 3038.9757 3043.8833 3057.4618 3078.4682 3083.8311 3089.0931 3101.1873 3114.5749 4.7789 7.2484 6.8691 5.5560 11.2288 8.5604 2.0858 13.6735 9.4391 5.5405 9.1937 9.1220 13.8027 3.5935 2.8554 12.5146 10.5435 5.0642 5.1385 4.7069 3.5773 4.7595 1.5118 2.6969 5.4623 2.7293 2.9662 3.2587 5.3521 2.2903 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