Gaussian 09 GINC-KIMIK2020 CBGUSER 000062356 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.02291599999995 0 1 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30729.inp" -scrdir="/scratch/" chk=000062356.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000062356 1 2 3 4 5 6 7 8 9 10 11 19 19 19 19 19 16 16 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 0 0 0 0 0 1 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 1 2 3 4 5 6 6 7 8 8 8 8 9 9 9 10 11 10 9 10 1.3603 1.3599 1.3512 1.3501 1.3501 1.3559 0.981 1.2238 1.5083 1.504 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 10 1 1 1 2 2 9 3 3 3 4 4 5 6 6 7 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 2 9 10 9 10 10 4 5 8 5 8 8 7 8 8 111.931 106.268 108.5689 110.6075 108.7408 111.433 111.0602 107.6708 107.6518 110.5965 107.9405 111.365 111.4485 123.535 112.3879 124.0645 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 11 11 1 1 1 2 2 2 10 10 10 1 1 2 2 9 9 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 8 3 4 5 3 4 5 3 4 5 6 7 6 7 6 7 -0.4417 -179.1954 -61.8179 178.4981 57.897 -177.0339 63.2821 -57.3191 60.0004 -59.6835 179.7153 -150.6279 30.6262 -32.6502 148.6038 88.7508 -89.9951 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 53 100 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 11 11 11 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= 1953 NPrTT= 10653 LenC2= 1854 LenP2D= 6930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.45D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00389 0.02261 0.04252 0.06028 0.08011 0.08729 0.08872 0.15844 0.16462 0.18755 0.20336 0.23367 0.24362 0.25061 0.25330 0.27671 0.31110 0.33415 0.43281 0.49226 0.51823 0.52657 0.53939 0.54044 0.54416 0.92582 RFO step: Lambda=-2.24065190D-08. 1 2 0.00069961 0.00000031 0.00000022 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 2.65997 2.68662 2.66408 2.63602 2.64186 2.60816 1.88071 2.33740 2.96464 2.94248 1.94389 1.88150 1.88255 1.89421 1.88621 1.90770 2.00787 1.89131 1.88764 1.90669 1.88611 1.95504 1.93534 2.21229 1.89594 2.17484 -0.00274 3.12306 -1.34259 2.84492 0.73622 2.91081 0.81513 -1.29356 0.77401 -1.32166 2.85283 3.08756 -0.06941 -1.14790 1.97832 0.97731 -2.17966 0.00002 -0.00002 0.00003 0.00001 -0.00007 0.00004 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00005 0.00004 -0.00008 0.00006 -0.00005 -0.00003 -0.00013 -0.00001 0.00009 -0.00004 0.00008 -0.00001 0.00015 -0.00009 -0.00009 -0.00002 0.00001 -0.00001 -0.00006 0.00002 0.00007 -0.00001 -0.00012 0.00014 -0.00003 -0.00004 -0.00076 -0.00073 -0.00071 -0.00083 -0.00080 -0.00079 -0.00076 -0.00074 -0.00072 0.00050 0.00049 0.00040 0.00038 0.00046 0.00045 0.00002 -0.00004 0.00007 0.00002 -0.00006 0.00003 0.00002 0.00001 0.00016 0.00005 -0.00006 0.00003 -0.00006 0.00003 0.00004 0.00009 -0.00011 0.00002 0.00001 -0.00006 0.00003 -0.00006 0.00006 0.00001 -0.00003 0.00003 0.00003 0.00011 -0.00032 -0.00027 -0.00031 -0.00034 -0.00029 -0.00033 -0.00040 -0.00035 -0.00039 0.00049 0.00056 0.00058 0.00066 0.00062 0.00069 0.00005 -0.00005 0.00002 0.00006 -0.00013 0.00009 -0.00003 -0.00002 0.00003 0.00004 0.00003 -0.00002 0.00002 0.00002 0.00019 0.00000 -0.00020 0.00000 0.00001 -0.00007 -0.00003 -0.00004 0.00013 0.00000 -0.00016 0.00016 0.00001 0.00007 -0.00108 -0.00100 -0.00103 -0.00117 -0.00109 -0.00112 -0.00117 -0.00109 -0.00112 0.00099 0.00105 0.00098 0.00104 0.00108 0.00114 2.66002 2.68657 2.66409 2.63608 2.64173 2.60825 1.88068 2.33737 2.96467 2.94252 1.94392 1.88149 1.88257 1.89423 1.88640 1.90770 2.00767 1.89130 1.88765 1.90662 1.88608 1.95500 1.93547 2.21229 1.89578 2.17500 -0.00274 3.12313 -1.34367 2.84392 0.73519 2.90964 0.81404 -1.29468 0.77284 -1.32275 2.85171 3.08854 -0.06836 -1.14692 1.97936 0.97839 -2.17852 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000017 0.001882 0.000700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.816984e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 5 6 6 7 8 8 8 8 9 9 9 10 11 10 9 10 1.4076 1.4217 1.4098 1.3949 1.398 1.3802 0.9952 1.2369 1.5688 1.5571 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 10 1 1 1 2 2 9 3 3 3 4 4 5 6 6 7 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 2 9 10 9 10 10 4 5 8 5 8 8 7 8 8 111.3766 107.8023 107.8621 108.5302 108.072 109.3032 115.0427 108.3638 108.1538 109.2452 108.0663 112.0157 110.8866 126.755 108.6291 124.6093 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 11 11 1 1 1 2 2 2 10 10 10 1 1 2 2 9 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 8 3 4 5 3 4 5 3 4 5 6 7 6 7 6 -0.1571 178.9379 -76.9249 163.0016 42.1824 166.777 46.7035 -74.1158 44.3477 -75.7258 163.4549 176.904 -3.9769 -65.7697 113.3493 55.9956 -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 0 163.02291599999995 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; 0.000000 2.176228 0.000000 2.750041 3.517135 0.000000 3.522223 2.778942 2.180836 0.000000 2.729349 2.727257 2.180548 2.183707 0.000000 3.495886 2.615133 3.783701 2.985153 4.338756 0.000000 2.747181 3.469525 3.109954 3.762601 4.436305 2.273641 0.000000 1.360269 1.359878 2.352534 2.362511 2.363656 2.377831 2.412797 0.000000 2.330642 2.332833 1.351182 1.350129 1.350100 3.168942 3.235679 1.508272 0.000000 2.356395 2.367728 2.857526 2.867747 3.679726 1.355915 1.223757 1.504031 2.483415 0.000000 4.250360 3.571309 4.403791 3.745714 5.235184 0.980987 2.400899 3.249697 3.997050 1.947928 0.000000 1.8456789 1.1699139 1.1450955 -18.86373 -18.82263 -10.19565 -10.13916 -10.09498 -1.27639 -1.22836 -1.18038 -1.17644 -1.16016 -1.09069 -1.00554 -0.79299 -0.69498 -0.63109 -0.59599 -0.58784 -0.58031 -0.55226 -0.53357 -0.46309 -0.45788 -0.44459 -0.43872 -0.43687 -0.41624 -0.41490 -0.40095 -0.39974 -0.39287 -0.38658 -0.38256 -0.35674 -0.33006 -0.28659 -0.11785 -0.03201 0.00510 0.02709 0.06880 0.10588 0.11105 0.11738 0.16777 0.19504 0.21736 0.23570 0.26509 0.26941 0.27775 0.30636 0.34484 0.37998 0.38496 0.41794 0.46692 0.55903 0.56487 0.59933 0.63627 0.68766 0.72958 0.74293 0.75677 0.76195 0.78227 0.79851 0.82040 0.84981 0.88416 0.92735 0.95637 0.98767 1.03195 1.04604 1.08343 1.09735 1.10512 1.14568 1.18805 1.52737 1.65058 1.83509 1.85616 1.93259 2.02418 2.11828 22.16950 22.35476 22.43369 41.39819 41.48034 52.89810 52.90842 52.95052 52.97482 53.01039 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 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 -24.34800 -24.34629 -24.34452 -24.33739 -24.33639 -18.86373 -18.82263 -10.19565 -10.13916 -10.09498 -1.27639 -1.22836 -1.18038 -1.17644 -1.16016 -1.09069 -1.00554 -0.79299 -0.69498 -0.63109 -0.59599 -0.58784 -0.58031 -0.55226 -0.53357 -0.46309 -0.45788 -0.44459 -0.43872 -0.43687 -0.41624 -0.41490 -0.40095 -0.39974 -0.39287 -0.38658 -0.38256 -0.35674 -0.33006 -0.28659 -0.11785 -0.03201 0.00510 0.02709 0.06880 0.10588 0.11105 0.11738 0.16777 0.19504 0.21736 0.23570 0.26509 0.26941 0.27775 0.30636 0.34484 0.37998 0.38496 0.41794 0.46692 0.55903 0.56487 0.59933 0.63627 0.68766 0.72958 0.74293 0.75677 0.76195 0.78227 0.79851 0.82040 0.84981 0.88416 0.92735 0.95637 0.98767 1.03195 1.04604 1.08343 1.09735 1.10512 1.14568 1.18805 1.52737 1.65058 1.83509 1.85616 1.93259 2.02418 2.11828 22.16950 22.35476 22.43369 41.39819 41.48034 52.89810 52.90842 52.95052 52.97482 53.01039 -0.00004 0.00002 0.00003 0.57956 -0.00012 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.02167 -0.08841 0.02813 0.01102 -0.09674 0.00894 0.00797 0.03581 0.00208 -0.02700 0.02892 0.00689 0.01257 0.00487 0.02894 0.00320 -0.00038 0.00014 0.00134 0.00047 -0.00004 -0.00119 0.00109 -0.00001 -0.00056 -0.00051 0.00126 -0.00033 -0.00087 -0.00153 0.01017 0.02436 0.01308 -0.01988 0.00328 0.00418 -0.01893 0.03261 -0.00482 -0.00949 -0.01027 -0.00426 0.01091 0.00611 -0.01258 -0.00293 0.00281 0.01264 -0.01384 -0.00094 -0.01130 -0.00092 -0.00921 0.02045 0.01043 -0.00544 0.01491 -0.00298 -0.00067 0.00429 0.00685 0.00978 -0.00760 0.00172 0.00451 0.00962 -0.00318 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0.00207 -0.06280 0.01505 0.06182 0.08804 -0.03690 0.16973 -0.02743 -0.04449 -0.11766 -0.07870 0.16239 0.31119 -0.02695 -0.02100 -0.14755 -0.11538 -0.09661 -0.03333 -0.09389 0.04093 -0.00971 0.00977 -0.10853 -0.10312 0.01985 0.56334 0.04548 -0.06694 0.19855 -0.01959 -0.12281 -0.07278 -0.24052 -0.18935 -0.09680 0.19055 0.39158 -0.63356 0.18466 -0.14688 0.02789 -0.31614 0.09812 -0.00162 0.06771 -0.10614 0.00905 0.03899 -0.04516 -0.03600 0.02835 0.01082 0.03978 0.02585 0.11549 0.03280 0.00069 0.03777 -0.01050 -0.06244 -0.05133 0.00579 -0.01196 0.06780 -0.05991 0.06074 -0.07346 -0.04270 0.03754 -0.20900 0.17676 -0.06094 0.02961 0.02029 0.02610 -0.16423 0.07738 0.00810 -0.00187 -0.00279 0.01577 -0.00174 -0.00027 0.00003 0.00175 0.01184 -0.01119 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00020 -0.00008 0.00008 0.00021 0.00018 -0.00073 -0.00188 -0.00627 -0.00120 0.01342 0.01109 0.27843 -0.06623 -0.14294 -0.13143 0.11750 -0.10731 -0.07068 -0.10638 -0.05120 -0.21043 -0.00524 0.00266 0.02861 0.00204 -0.07679 -0.06144 -0.09078 0.00899 -0.20775 -0.00494 0.00007 0.11547 0.01501 -0.02030 -0.09524 0.13531 -0.08611 -0.05853 -0.00506 -0.09421 -0.25498 0.05371 0.12031 0.17243 0.04293 0.36374 -0.04563 0.18678 0.34680 0.01966 -0.31211 -0.07481 -0.16487 -0.44014 0.96369 0.26858 -0.04287 0.28897 0.00223 0.00471 0.08507 -0.03311 0.05777 -0.04188 -0.12151 -0.10909 0.00741 0.00860 0.00282 -0.06202 0.05812 -0.06794 -0.10381 -0.18379 -0.04211 -0.06467 0.01032 0.01143 0.03387 -0.00471 -0.40489 0.13439 -0.00618 0.02882 0.00426 -0.00594 -0.01136 -0.00659 -0.00221 0.01244 -0.02355 -0.00204 -0.00044 0.00477 -0.00102 0.00091 0.00000 -0.00007 -0.00020 0.00042 0.00037 0.00123 0.00078 -0.00194 -0.00404 0.00526 0.00686 -0.00456 0.00368 -0.01026 0.00121 -0.00270 -0.01761 0.00197 -0.03708 0.00382 0.03316 0.04317 0.01058 0.03055 0.00358 0.06318 0.05327 -0.03820 0.00115 -0.01269 0.08294 0.07472 0.02252 0.00816 0.08906 0.00263 -0.01327 0.01709 -0.02261 0.08160 0.18968 0.02983 0.20556 0.20977 -0.02927 0.31212 -0.31079 0.13713 0.05543 2.13375 0.31876 -0.37698 0.08798 -0.26077 1.02935 -0.00948 -1.17559 -0.14750 -0.70164 0.69174 -0.97434 -0.41512 -0.21701 0.42375 0.98451 0.40659 -0.57334 -0.41141 0.99140 -0.30689 -0.11015 -0.06839 0.35086 0.37397 0.18297 2.57628 0.94846 1.18942 0.64617 -0.64371 -0.28833 0.05443 -0.11162 -0.24277 0.38147 -1.16337 0.27203 -0.16961 0.10641 -0.02811 0.49414 0.02967 0.07021 -0.13015 0.27289 -0.10095 -0.03126 0.00561 0.02836 -0.00390 -0.03813 0.02474 0.00023 0.00035 -0.00027 -0.00050 -0.00035 -0.00126 -0.00016 0.00100 0.00238 -0.00343 -0.00234 0.00623 -0.00510 0.01020 -0.00134 0.00090 0.00615 0.00150 0.02579 -0.00694 0.00710 0.01034 0.00230 -0.03567 -0.00350 0.01058 0.09018 -0.01532 -0.01280 -0.06660 -0.06755 -0.04172 -0.01354 -0.03429 -0.04426 0.00220 0.01434 -0.04176 -0.01309 -0.06385 0.16443 -0.00945 -0.16815 0.06451 -0.15487 -0.29386 0.13105 -0.38252 -0.25034 -0.99069 -0.94591 0.28430 0.65479 -0.77302 0.60237 -0.36405 1.53737 -1.12957 -0.69925 -0.64205 0.32122 0.37539 -0.24740 -0.40099 -0.62229 0.47710 0.02930 -0.54486 -0.64265 -1.02833 -0.45309 0.63677 -1.17738 0.87202 -0.31943 -1.38771 -0.44466 -0.40277 0.20716 0.06005 0.13540 -0.11814 -0.20591 0.51996 -1.17209 0.67107 -0.57874 0.24604 0.34615 0.07373 -0.62048 0.13930 -0.02630 0.07738 -0.16993 0.08668 -0.02547 -0.01328 0.03669 0.01160 0.05901 -0.03056 -0.00016 0.00026 0.00005 -0.00053 0.00055 -0.00236 0.00229 -0.00001 0.00100 0.00047 -0.00232 0.00013 -0.01750 -0.00379 -0.00399 0.00402 -0.02985 -0.01319 -0.01156 -0.00956 -0.00202 -0.00792 -0.02127 -0.02112 0.03022 0.04554 -0.02996 0.00110 -0.02382 0.01339 -0.00797 0.06165 0.07844 -0.01297 0.07467 0.03699 0.00344 -0.06884 0.01817 -0.08974 -0.03272 0.00376 0.13273 -0.01451 0.01260 -0.05856 -0.55722 -0.00020 0.00900 0.47840 0.38700 1.60190 0.39539 -0.35725 -0.20066 1.05237 1.32132 -1.23951 1.37548 0.50014 -0.55614 -0.12591 -0.23233 -0.24376 0.31239 0.12373 0.33791 0.66841 -0.75346 -0.56689 0.29163 -0.08738 -0.20355 -0.43921 -0.13398 -0.46199 -0.13407 1.04591 0.03880 -0.19071 0.35306 0.52774 -0.04922 0.00307 0.18742 0.01012 -2.40916 1.14012 0.02533 0.31800 -0.07014 0.06476 -0.03291 -0.03244 -0.02359 0.08686 -0.27876 -0.05705 -0.00011 0.07893 -0.00364 -0.00416 -0.00001 -0.00003 0.00002 0.00006 -0.00005 0.00031 -0.00002 0.00000 0.00008 0.00039 0.00068 0.00225 0.00263 -0.00225 -0.00293 0.08770 -0.09086 -0.05328 -0.12082 -0.11348 0.10326 -0.07074 -0.06707 -0.06169 -0.06325 -0.07666 0.02371 -0.00763 0.01115 0.00158 0.04372 0.02446 0.01256 0.02102 0.09855 0.00467 -0.01706 -0.07887 -0.00130 -0.00103 0.00329 -0.10444 0.17737 0.03563 -0.03428 -0.09281 0.00383 -0.00614 0.01290 -0.09532 -0.03728 0.06368 -0.04608 -0.00302 0.01023 -0.05760 0.07705 -0.04596 0.09408 -0.01787 -0.07179 0.22197 -0.08608 0.19426 -0.26518 -0.18982 -0.16928 -0.15551 0.10905 0.11539 -0.00687 0.24444 -0.40988 -0.63183 0.49555 0.32958 0.14778 0.42702 -0.05577 -0.25400 -0.25188 -0.33155 -0.44401 0.12044 0.18595 -0.46477 0.35645 -0.19614 -0.10824 -0.09840 0.02331 -0.03329 -0.00948 -0.01270 0.00729 -0.02514 0.01028 0.00517 -0.00292 -0.00829 -0.00074 0.00054 0.00011 0.00017 0.00003 -0.00009 -0.00014 0.00035 -0.00005 0.00039 0.00218 -0.00031 -0.00427 0.00175 -0.00088 0.00167 -0.00142 0.00343 0.00755 -0.03051 -0.04133 -0.05258 0.03291 -0.03999 -0.03878 -0.04585 -0.04560 -0.02652 0.00820 -0.00465 0.00039 -0.00518 0.01237 0.00855 0.00845 0.01259 0.05051 0.00646 -0.00963 -0.07147 -0.00033 0.01863 -0.01208 -0.47131 1.21258 0.33344 -0.27172 -0.75235 -0.34695 0.02009 0.07940 -0.56405 -0.13908 0.49533 0.22262 -0.09597 -0.20776 0.11462 0.82806 -0.22768 0.07623 -0.13501 0.15300 -0.01451 -0.18554 0.30201 0.20485 0.15299 0.59533 0.46762 -0.44268 -0.83721 0.00255 -0.79033 0.35135 0.79523 -0.83385 -1.44682 -0.23834 -0.14148 -0.19756 -0.13801 -0.10518 -0.27583 -0.29272 0.11612 0.03067 0.29348 -0.32888 0.08147 0.06978 -0.04677 -0.25289 0.13957 -0.05921 -0.02018 -0.08575 -0.00607 -0.00165 -0.00385 0.00658 -0.00412 0.01136 -0.02222 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S 1.13099 0.86123 1.03092 0.90891 1.42822 1.23232 1.26909 0.47664 0.38285 0.39735 1.13098 0.86124 1.03007 0.90942 1.43037 1.33042 1.17031 0.47630 0.44426 0.33677 1.13099 0.86123 1.03329 0.89492 1.41732 1.34828 1.16766 0.49062 0.44342 0.32869 1.13099 0.86123 1.03317 0.89468 1.41820 1.24651 1.26904 0.49091 0.37785 0.39449 1.13099 0.86122 1.03363 0.89682 1.17099 1.34893 1.41214 0.33459 0.43705 0.48675 1.13229 0.85943 0.95442 0.86457 1.12102 1.18602 1.16661 0.32377 0.40363 0.35292 1.13255 0.85909 0.98412 0.84275 1.16979 1.08018 1.12531 0.34702 0.36121 0.25516 1.17444 0.81383 0.80345 0.31948 0.97893 0.80864 0.69413 0.08867 0.06783 0.03515 1.17461 0.81392 0.83515 0.16458 0.85205 0.80524 0.73296 0.08401 0.08002 0.08876 1.17447 0.81405 0.81071 0.18799 0.86952 0.80471 0.83371 0.14149 0.16545 0.08473 0.47117 0.11899 2.0636 -1.2849 -1.3218 2.7670 -48.5426 -53.7730 -59.5805 -3.2734 -4.9728 1.4643 5.4228 0.1923 -5.6151 -3.2734 -4.9728 1.4643 18.1601 -1.5923 0.4127 4.9455 -10.3503 -14.9909 -7.5382 0.8724 -1.2179 5.2771 -552.8912 -274.2731 -275.9468 -25.6459 -42.4091 -3.2537 -0.3384 -0.0838 0.6332 -129.8599 -153.8929 -92.2873 16.4160 -5.8484 -1.6505 0 0 0 0 0 0 0 0 0 0 0 163.02291599999995 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; 0.000000 2.286089 0.000000 2.972721 3.636475 0.000000 3.626148 2.741653 2.274280 0.000000 2.674413 2.976208 2.273764 2.260478 0.000000 3.599613 2.856784 3.214937 2.906283 4.307375 0.000000 2.726613 3.371963 3.619739 4.398062 4.705885 2.340488 0.000000 1.407596 1.421698 2.430357 2.459203 2.445300 2.387975 2.478358 0.000000 2.407738 2.422027 1.409768 1.394920 1.398011 2.956011 3.641386 1.568822 0.000000 2.408103 2.430912 2.885536 3.214020 3.829061 1.380177 1.236896 1.557093 2.637003 0.000000 4.366160 3.753391 3.931336 3.813856 5.257202 0.995230 2.483919 3.284745 3.887129 1.974010 0.000000 1.7758150 1.1283591 1.0253559 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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 11 11 11 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= 1953 NPrTT= 10653 LenC2= 1837 LenP2D= 6823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.87D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -763.576786896359 -763.424151822652 0.152635073707 -763.721090038234 -0.296938215582 -763.688977994454 0.032112043781 -763.786960985924 -0.097982991470 -763.812880536478 -0.025919550554 -763.813264234561 -0.000383698083 -763.813350334023 -0.000086099462 -763.813356558629 -0.000006224606 -763.813453106005 -0.000096547376 -763.813453079995 0.000000026010 -763.813453199527 -0.000000119532 -763.813453216956 -0.000000017429 -763.813453239844 -0.000000022887 -763.813453240506 -0.000000000662 -763.813453240512 -0.000000000006 -763.813453240519 -0.000000000008 -763.813453241 17 7.617680270147e+02 -3.083078269844e+03 9.212803653536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774215. IVT= 51008 IEndB= 51008 NGot= 939524096 MDV= 925673458 LenX= 925673458 LenY= 925662613 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.11865969e-01 -5.05518275e-01 -5.20049260e-01 1 2 3 4 5 6 7 8 9 10 11 9 9 9 9 9 8 8 6 6 6 1 -0.000630323 0.027116987 0.035832707 -0.001858702 0.018243060 -0.044626578 0.002616903 -0.019899398 0.043637116 0.004291919 -0.032384317 -0.034865015 -0.036473327 0.025410353 -0.005886686 -0.009420149 0.002601435 -0.024086683 0.011022058 -0.000885715 0.031389105 0.007622408 -0.010490608 -0.003046518 -0.004168072 0.003761175 0.001126550 0.017497880 -0.007638162 -0.002048249 0.009499406 -0.005834810 0.002574252 0.044626578 0.020181737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -763.830239880052 -763.830469013195 -0.000229133143 -763.830470143621 -0.000001130426 -763.830470647624 -0.000000504003 -763.830596579543 -0.000125931919 -763.830595552077 0.000001027466 -763.830596746126 -0.000001194049 -763.830596745652 0.000000000474 -763.830596756909 -0.000000011257 -763.830596756935 -0.000000000026 -763.830596756936 0.000000000000 -763.830596757 11 7.608156621173e+02 -3.043492204893e+03 9.023141848531e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774215. IVT= 51008 IEndB= 51008 NGot= 939524096 MDV= 925673458 LenX= 925673458 LenY= 925662613 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= 5253 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 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 -24.346666 -24.345592 -24.344816 -24.336058 -24.335669 -18.870635 -18.831552 -10.200111 -10.145597 -10.103622 -1.238771 -1.195751 -1.159707 -1.157456 -1.142312 -1.080496 -1.005514 -0.775054 -0.683636 -0.621811 -0.580546 -0.568860 -0.562880 -0.535634 -0.522336 -0.466656 -0.451790 -0.433439 -0.428965 -0.425025 -0.413963 -0.406573 -0.398058 -0.393232 -0.389482 -0.382849 -0.380658 -0.356583 -0.334554 -0.293818 -0.127737 -0.050476 -0.021723 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2.174202 2.585749 1.535269 1.518950 1.959679 1.968700 1.732977 1.678113 1.783351 2.042901 2.144408 3.606100 2.550727 2.628195 2.569558 2.926996 3.001946 2.874175 3.079672 3.020735 3.182135 3.155912 3.084305 3.188717 3.087261 3.086860 3.473813 3.347093 3.215267 3.488910 3.418688 3.355317 3.573566 3.431630 3.325364 3.461506 4.865188 5.171799 6.293231 6.365815 6.418942 6.437448 6.477646 57.405843 57.395179 57.377466 105.855228 105.843126 135.439106 135.438016 135.435158 135.435141 135.434175 7.608156621173D+02 PT594S 2017-05-29T09:09:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F O O C C C H -0.118511 -0.120148 -0.116430 -0.117071 -0.113131 -0.364687 -0.157189 0.215456 0.368696 0.113175 0.409840 0.00000 -18.87064 -18.83155 -10.20011 -10.14560 -10.10362 -1.23877 -1.19575 -1.15971 -1.15746 -1.14231 -1.08050 -1.00551 -0.77505 -0.68364 -0.62181 -0.58055 -0.56886 -0.56288 -0.53563 -0.52234 -0.46666 -0.45179 -0.43344 -0.42897 -0.42502 -0.41396 -0.40657 -0.39806 -0.39323 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-0.01135 -0.00685 -0.00525 0.02294 0.00626 0.02505 -0.03502 0.04898 -0.00924 -0.00767 -0.06716 0.00186 -0.02698 0.01493 -0.36887 0.16714 1.16364 -0.39126 0.36504 0.01052 -0.72865 0.20603 -0.52980 0.14721 0.00100 -0.29143 0.39423 -0.42313 0.02922 0.67988 0.15653 0.46420 -0.19586 -0.02291 -0.01135 -0.02514 -0.34175 0.28218 0.12668 -0.23005 0.25956 -1.00245 -0.04454 0.37492 -0.95062 -0.58009 -0.89528 -1.16337 -0.20445 0.42646 -0.59428 -0.17360 -0.21342 -0.33595 -0.13715 -0.11689 -0.45655 0.01243 0.18431 0.39339 0.08871 -0.01815 0.10129 -0.25443 0.09224 -0.06441 -0.01102 -0.08780 -0.00704 -0.00631 0.00802 -0.00028 0.00733 0.01124 -0.01400 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 H 1S|2S 1.13104 0.86120 1.03333 0.91687 1.42507 1.25194 1.22731 0.48188 0.40943 0.39620 1.13105 0.86122 1.03203 0.92175 1.42542 1.31757 1.15797 0.48517 0.45005 0.36396 1.13105 0.86120 1.03455 0.90821 1.40960 1.26768 1.22751 0.49648 0.41288 0.39701 1.13105 0.86119 1.03571 0.90809 1.41417 1.32156 1.16953 0.48948 0.43662 0.35819 1.13105 0.86119 1.03558 0.90893 1.15979 1.34111 1.40409 0.35065 0.44773 0.48888 1.13236 0.85937 0.95684 0.87972 1.14319 1.12389 1.18257 0.35870 0.34191 0.40479 1.13261 0.85905 0.98820 0.84927 1.14953 1.14106 1.06551 0.30387 0.37785 0.28805 1.17469 0.81379 0.79694 0.41958 0.94282 0.77458 0.66521 0.07723 0.07728 0.02612 1.17485 0.81394 0.82984 0.24007 0.81444 0.77775 0.70368 0.07767 0.07724 0.08334 1.17458 0.81412 0.81123 0.20258 0.87748 0.78652 0.79627 0.12168 0.13350 0.11170 0.46500 0.12476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 F F F F F O O C C C H -0.134275 -0.146184 -0.146182 -0.125583 -0.128999 -0.383341 -0.154982 0.231750 0.407197 0.170356 0.410242 0.00000 7.93144229e-01 -7.51258052e-01 -4.17321504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0160 -1.9095 -1.0607 2.9725 -50.7650 -54.3103 -58.2154 -5.6949 -4.8520 -0.3207 3.6652 0.1199 -3.7852 -5.6949 -4.8520 -0.3207 6.7802 -7.1384 4.8680 6.0393 -17.9028 -14.9863 -6.0359 -1.8334 -0.7139 1.8532 -643.0880 -309.6246 -255.3860 -58.4542 -60.1302 -27.3468 -14.6319 -18.8596 -18.5061 -138.2139 -160.2101 -97.4601 1.5756 -11.2559 -10.3114 0 -763.8305968 8.874E-9 2.799E-5 2.7250208,0.0891763,-2.8141971,-4.2340379,-3.6073434,-0.2384066 C01 [X(C3H1F5O2)] 0.7931442 -0.7512581 -0.4173215 @ -0.000004437 0.000019814 0.000012558 0.000021183 -0.000011677 0.000014197 0.000012880 -0.000016504 0.000022921 -0.000010995 -0.000001996 -0.000012484 0.000054908 -0.000036566 -0.000013446 0.000009472 -0.000031401 -0.000027408 0.000006343 -0.000013171 -0.000001826 -0.000008093 0.000004978 -0.000061490 -0.000076387 0.000047981 0.000010075 0.000005160 0.000038674 0.000054219 -0.000010034 -0.000000131 0.000002685 163.02291599999995 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000062356 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3HF5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.02291599999995 0 1 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31431.inp" -scrdir="/scratch/" chk=000062356-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 000062356 1 2 3 4 5 6 7 8 9 10 11 19 19 19 19 19 16 16 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 0 0 0 0 0 1 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| 0.000103 0.000043 0.006727 0.002673 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.405164e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 616.5317951999 102 244 102 40 40 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 163.02291599999995 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; 0.000000 2.286088 0.000000 2.972720 3.636475 0.000000 3.626148 2.741654 2.274280 0.000000 2.674413 2.976209 2.273764 2.260478 0.000000 3.599612 2.856784 3.214936 2.906282 4.307375 0.000000 2.726612 3.371963 3.619738 4.398061 4.705885 2.340488 0.000000 1.407595 1.421698 2.430357 2.459203 2.445300 2.387976 2.478358 0.000000 2.407737 2.422027 1.409768 1.394920 1.398010 2.956011 3.641386 1.568822 0.000000 2.408103 2.430911 2.885536 3.214020 3.829061 1.380178 1.236896 1.557093 2.637003 0.000000 4.366160 3.753391 3.931336 3.813856 5.257202 0.995231 2.483920 3.284746 3.887130 1.974010 0.000000 C3HF5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 163.02291599999995 AuxInfo=1/0/N:10,8,9,1,2,3,4,5,6,7/E:(4,5)(6,7,8)/CRV:1.3,10.1/rA:11FFFFFOO1CCC3H/rB:;;;;;;s1s2;s3s4s5s8;s6s7s8;s6;/rC:;;;;;;;;;;; 1.7758151 1.1283592 1.0253561 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= 1953 NPrTT= 10653 LenC2= 1837 LenP2D= 6823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.87D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -763.568093897628 -763.287401962858 0.280691934769 -763.725871604996 -0.438469642138 -763.690121502216 0.035750102780 -763.802399163306 -0.112277661090 -763.829872199942 -0.027473036636 -763.830519854579 -0.000647654637 -763.830623382339 -0.000103527761 -763.830630402054 -0.000007019715 -763.830580145131 0.000050256923 -763.830580104964 0.000000040167 -763.830580242067 -0.000000137103 -763.830580266249 -0.000000024182 -763.830580295210 -0.000000028961 -763.830580296003 -0.000000000793 -763.830580296016 -0.000000000013 -763.830580296009 0.000000000006 -763.830580296 17 7.608156792331e+02 -3.043492317155e+03 9.023142624258e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774379. IVT= 51172 IEndB= 51172 NGot= 939524096 MDV= 925673294 LenX= 925673294 LenY= 925662449 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= 5253 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14748967. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 6.89D-15 2.78D-09 XBig12= 5.22D+01 3.75D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 6.89D-15 2.78D-09 XBig12= 3.25D+01 1.71D+00. 33 vectors produced by pass 2 Test12= 6.89D-15 2.78D-09 XBig12= 9.64D-02 5.27D-02. 33 vectors produced by pass 3 Test12= 6.89D-15 2.78D-09 XBig12= 2.54D-04 2.90D-03. 33 vectors produced by pass 4 Test12= 6.89D-15 2.78D-09 XBig12= 1.41D-07 4.46D-05. 7 vectors produced by pass 5 Test12= 6.89D-15 2.78D-09 XBig12= 1.99D-11 5.59D-07. 3 vectors produced by pass 6 Test12= 6.89D-15 2.78D-09 XBig12= 5.80D-15 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 175 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 41.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 43.944 1.717 42.871 4.917 -4.718 36.835 68.850 -5.082 80.158 17.434 -19.666 71.970 (Enter /mnt/data/applications/G09/g09/l716.exe) PT207.400S 2017-05-29T09:10:31.000+02:00 -24.34667 -24.34559 -24.34482 -24.33605 -24.33567 -18.87064 -18.83155 -10.20011 -10.14559 -10.10362 -1.23877 -1.19575 -1.15971 -1.15746 -1.14231 -1.08050 -1.00551 -0.77505 -0.68363 -0.62181 -0.58055 -0.56886 -0.56288 -0.53563 -0.52233 -0.46666 -0.45179 -0.43344 -0.42896 -0.42502 -0.41396 -0.40658 -0.39806 -0.39323 -0.38948 -0.38285 -0.38066 -0.35658 -0.33455 -0.29382 -0.12773 -0.05045 -0.02172 -0.00742 0.01134 0.05671 0.07640 0.09143 0.11870 0.16996 0.20584 0.21910 0.25529 0.26190 0.27746 0.29946 0.33545 0.37347 0.40205 0.41073 0.45539 0.55628 0.57033 0.61387 0.62992 0.68331 0.70173 0.72467 0.73928 0.75989 0.76822 0.80440 0.83017 0.85136 0.87901 0.94000 0.96334 0.96658 1.00802 1.00928 1.07974 1.09431 1.11883 1.15565 1.16608 1.52973 1.62861 1.80809 1.82112 1.87172 2.00045 2.09117 22.15803 22.32921 22.41038 41.39031 41.46194 52.88263 52.89050 52.91854 52.95445 53.00593 1-A. 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