Gaussian 09 GINC-KIMIK2020 CBGUSER 000158316 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 364.20911279999973 0 1 AuxInfo=1/0/N:19,23,17,16,18,25,26,21,22,24,13,11,27,15,10,9,14,12,20,4,1,2,3,8,7,6,5/E:(6,7)(8,9)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1/rA:39FFFFOO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5;;s5s8s9;s10s11;s6s7s9;s7;s10;s11;s9;s16s17;s1s2s3s11;s15;s15;s18;s8s23;s21;s22;s4s25s26;s13;s16;s17;s7;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23878.inp" -scrdir="/scratch/" chk=000158316.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 000158316 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 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 25 26 26 20 20 20 27 10 12 14 14 15 31 12 24 12 14 18 13 16 13 17 20 28 21 22 19 29 19 30 23 32 33 25 34 26 35 24 36 37 27 38 27 39 1.366 1.366 1.3651 1.3393 1.3611 1.3848 1.2414 1.4018 1.4166 1.0168 1.3458 1.3518 1.3787 1.4546 1.3905 1.3948 1.3947 1.3948 1.3949 1.4912 1.0874 1.3843 1.3843 1.3949 1.0866 1.3947 1.0866 1.3905 1.086 1.0862 1.3949 1.0796 1.3948 1.0865 1.3857 1.084 1.085 1.3948 1.0861 1.3949 1.086 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 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 14 14 15 12 12 12 14 5 5 13 13 13 17 5 5 8 10 10 11 6 6 7 7 7 21 10 10 19 11 11 19 9 9 23 16 16 17 1 1 1 2 2 3 15 15 25 15 15 26 18 18 24 8 8 23 21 21 27 22 22 27 4 4 25 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 31 31 24 14 18 18 13 16 16 17 20 20 8 9 9 11 28 28 7 9 9 21 22 22 19 29 29 19 30 30 23 32 32 17 33 33 2 3 11 3 11 11 25 34 34 26 35 35 24 36 36 23 37 37 27 38 38 27 39 39 25 26 26 117.6976 128.4864 117.9435 113.5341 115.8358 122.5831 117.3982 120.0187 120.0166 119.9847 119.9987 119.9953 120.0208 119.9839 115.7115 119.2061 125.0824 120.0029 119.8718 120.1252 125.0623 119.0591 115.8679 119.2351 119.2297 121.5351 120.0053 120.408 119.5867 120.0048 121.0851 118.9101 119.738 122.5489 117.6793 119.9929 119.9909 120.0161 105.0992 105.5433 113.6426 105.5408 113.6064 112.6287 119.2288 125.2236 115.5476 119.2329 121.3683 119.3988 117.9066 121.043 121.0485 124.0389 115.1648 120.7962 120.0035 120.0959 119.9006 120.0002 120.0264 119.9734 120.001 119.9995 119.9995 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 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 12 12 10 10 15 15 31 31 14 14 31 31 24 24 12 12 14 14 18 18 12 12 18 18 12 12 14 14 5 5 16 16 5 5 13 13 17 17 20 20 13 13 20 20 13 13 13 17 17 17 7 7 22 22 7 7 21 21 10 10 29 29 11 11 30 30 9 9 32 32 15 15 34 34 15 15 35 35 18 18 36 36 21 21 38 38 22 22 39 39 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 10 10 12 12 14 14 14 14 15 15 15 15 12 12 24 24 12 12 12 12 14 14 14 14 18 18 18 18 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 27 13 16 8 9 6 9 6 9 21 22 21 22 5 9 23 37 5 8 5 8 6 7 6 7 23 32 23 32 11 28 11 28 19 29 19 29 10 28 10 28 19 30 19 30 1 2 3 1 2 3 25 34 25 34 26 35 26 35 17 33 17 33 16 33 16 33 24 36 24 36 27 38 27 38 27 39 27 39 8 37 8 37 4 26 4 26 4 25 4 25 90.0294 -90.008 0.0069 179.9924 0.0054 -178.783 -177.6533 3.5584 -0.0077 -179.9157 177.7363 -2.1716 179.9772 -0.0073 0.0074 179.8805 0.0083 179.9923 -179.9786 0.0054 31.1515 -149.9831 -148.8619 30.0035 -0.0033 -177.8385 -179.9905 2.1742 179.9672 0.0503 0.0046 -179.9122 -179.9668 -0.0492 -0.0042 179.9134 -0.0014 179.9153 -179.9941 -0.0775 -0.0023 -179.9981 179.9904 -0.0053 179.9822 -59.9089 60.0217 -0.0105 120.0983 -119.971 -179.9142 0.0895 -0.0084 179.9952 179.9181 -0.0778 0.0123 -179.9836 0.0005 179.9876 -179.9177 0.0694 0.0028 -179.9843 179.9986 0.0115 0.0035 -179.4991 177.943 -1.5596 0.003 179.9961 179.9997 -0.0071 -0.0108 179.9998 179.9852 -0.0043 -0.0058 -179.8721 179.4968 -0.3696 179.9738 -0.0016 -0.0194 -179.9948 -179.9698 0.0055 0.0197 179.995 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-06 206 234 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 13254 LenP2D= 41317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.10D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00265 0.00281 0.00511 0.01104 0.01518 0.01656 0.01756 0.01857 0.01996 0.02071 0.02114 0.02148 0.02154 0.02156 0.02158 0.02159 0.02173 0.02178 0.02187 0.02190 0.02204 0.02225 0.02231 0.02244 0.02249 0.02262 0.02280 0.02322 0.02369 0.02413 0.02693 0.03647 0.04594 0.10513 0.10939 0.13901 0.15238 0.15657 0.15798 0.15917 0.15982 0.15998 0.16000 0.16001 0.16027 0.16072 0.16100 0.19259 0.21383 0.21954 0.21987 0.22236 0.22435 0.23260 0.23381 0.23630 0.23867 0.24173 0.24500 0.24671 0.24865 0.25007 0.25214 0.25433 0.25813 0.26951 0.28128 0.32905 0.33005 0.35097 0.35144 0.35234 0.35250 0.35265 0.35271 0.35290 0.35375 0.35438 0.35540 0.35895 0.37555 0.39118 0.40661 0.41783 0.42517 0.42557 0.43010 0.43569 0.44331 0.44871 0.44960 0.45468 0.46036 0.46436 0.46574 0.46690 0.47064 0.47296 0.47675 0.47894 0.48065 0.48561 0.49242 0.51983 0.53333 0.54055 0.55514 0.56619 0.69591 0.78133 RFO step: Lambda=-2.48802138D-09. 1 2 0.00023728 0.00000004 0.00000002 0.00000001 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 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 2.68003 2.66989 2.69717 2.66361 2.67771 2.62314 2.38928 2.63857 2.69463 1.93386 2.55205 2.58407 2.70383 2.85840 2.66599 2.66950 2.67332 2.66036 2.67728 2.83806 2.06566 2.68693 2.68630 2.67299 2.05881 2.66153 2.06695 2.67792 2.07052 2.06876 2.66586 2.06148 2.66159 2.07325 2.65971 2.06539 2.06935 2.65370 2.06686 2.65642 2.06625 2.23629 2.24275 2.01924 2.01983 2.06084 2.12210 2.03997 2.11750 1.95646 2.21062 2.11608 2.11026 2.09088 2.08147 2.12601 1.99635 2.16004 2.07860 2.07951 2.12495 2.17294 2.13309 1.97668 2.14486 2.04748 2.09085 2.06677 2.09025 2.12616 2.07522 2.09899 2.10892 2.09652 2.08693 2.09923 2.11940 2.07558 2.08820 1.86320 1.83804 1.96477 1.84641 1.97643 1.96456 2.08811 2.08720 2.10785 2.10614 2.09611 2.08093 2.06220 2.11778 2.10308 2.14649 2.01881 2.11788 2.08066 2.10858 2.09394 2.06406 2.12065 2.09847 2.07659 2.07004 2.13655 3.03826 -0.11133 0.15640 -3.02619 0.01562 -3.09347 -3.06685 0.10725 0.02344 -3.11782 3.10589 -0.03537 3.09015 -0.00653 -0.01594 3.12634 0.15289 -3.03060 -3.07881 0.02088 1.00302 -2.17024 -2.04447 1.06546 -0.01334 -3.12085 3.03839 -0.06912 3.13453 -0.02422 0.00044 3.12487 -3.13847 0.00801 -0.00554 3.14093 0.00232 -3.12165 -3.10288 0.05634 0.00015 3.13050 3.10554 -0.04729 -2.51842 -0.40280 1.69059 0.65897 2.77458 -1.41521 3.14006 -0.00795 -0.00188 3.13330 -3.14095 0.00314 0.00097 -3.13812 0.00811 -3.13519 -3.13847 0.00142 -0.00548 3.13783 -3.13577 0.00755 -0.00678 -3.13083 3.10049 -0.02356 0.00125 3.14009 -3.13385 0.00499 0.00055 -3.14025 3.13967 -0.00113 0.02251 -3.11981 -3.13647 0.00440 3.14145 0.00031 0.00258 -3.13855 3.14084 -0.00121 -0.00154 3.13960 -0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 2.67996 2.66987 2.69727 2.66362 2.67768 2.62311 2.38929 2.63856 2.69463 1.93386 2.55206 2.58407 2.70383 2.85839 2.66599 2.66948 2.67333 2.66037 2.67727 2.83806 2.06566 2.68693 2.68630 2.67298 2.05881 2.66153 2.06695 2.67792 2.07052 2.06876 2.66587 2.06148 2.66159 2.07325 2.65971 2.06539 2.06935 2.65370 2.06686 2.65642 2.06625 2.23631 2.24276 2.01923 2.01983 2.06084 2.12208 2.03997 2.11751 1.95648 2.21059 2.11609 2.11027 2.09086 2.08150 2.12600 1.99636 2.16004 2.07860 2.07952 2.12493 2.17293 2.13308 1.97669 2.14486 2.04748 2.09085 2.06677 2.09025 2.12615 2.07522 2.09898 2.10893 2.09652 2.08693 2.09923 2.11940 2.07558 2.08820 1.86322 1.83803 1.96480 1.84638 1.97645 1.96452 2.08811 2.08721 2.10785 2.10614 2.09611 2.08093 2.06220 2.11778 2.10307 2.14649 2.01881 2.11788 2.08066 2.10858 2.09394 2.06405 2.12066 2.09848 2.07659 2.07004 2.13656 3.03811 -0.11154 0.15658 -3.02603 0.01562 -3.09345 -3.06682 0.10730 0.02320 -3.11803 3.10562 -0.03561 3.09013 -0.00652 -0.01598 3.12633 0.15296 -3.03057 -3.07876 0.02090 1.00292 -2.17035 -2.04455 1.06536 -0.01336 -3.12086 3.03836 -0.06914 3.13450 -0.02425 0.00046 3.12490 -3.13843 0.00807 -0.00556 3.14093 0.00231 -3.12166 -3.10294 0.05628 0.00014 3.13051 3.10559 -0.04724 -2.51849 -0.40281 1.69053 0.65884 2.77452 -1.41532 3.14010 -0.00787 -0.00186 3.13335 -3.14100 0.00308 0.00095 -3.13816 0.00812 -3.13518 -3.13849 0.00141 -0.00547 3.13783 -3.13577 0.00754 -0.00679 -3.13083 3.10047 -0.02357 0.00125 3.14008 -3.13388 0.00495 0.00056 -3.14025 3.13969 -0.00112 0.02255 -3.11979 -3.13644 0.00440 3.14143 0.00029 0.00258 -3.13857 3.14084 -0.00120 -0.00152 3.13962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000003 0.000897 0.000237 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.688386e-09 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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 15 15 16 16 17 17 18 18 19 21 21 22 22 23 23 24 25 25 26 26 20 20 20 27 10 12 14 14 15 31 12 24 12 14 18 13 16 13 17 20 28 21 22 19 29 19 30 23 32 33 25 34 26 35 24 36 37 27 38 27 39 1.4182 1.4128 1.4273 1.4095 1.417 1.3881 1.2644 1.3963 1.4259 1.0234 1.3505 1.3674 1.4308 1.5126 1.4108 1.4126 1.4147 1.4078 1.4168 1.5018 1.0931 1.4219 1.4215 1.4145 1.0895 1.4084 1.0938 1.4171 1.0957 1.0947 1.4107 1.0909 1.4085 1.0971 1.4075 1.093 1.0951 1.4043 1.0937 1.4057 1.0934 -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 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 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 10 14 14 15 12 12 12 14 5 5 13 13 13 17 5 5 8 10 10 11 6 6 7 7 7 21 10 10 19 11 11 19 9 9 23 16 16 17 1 1 1 2 2 3 15 15 25 15 15 26 18 18 24 8 8 23 21 21 27 22 22 27 4 4 25 5 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 12 15 31 31 24 14 18 18 13 16 16 17 20 20 8 9 9 11 28 28 7 9 9 21 22 22 19 29 29 19 30 30 23 32 32 17 33 33 2 3 11 3 11 11 25 34 34 26 35 35 24 36 36 23 37 37 27 38 38 27 39 39 25 26 26 128.1299 128.5001 115.6938 115.7277 118.0772 121.5873 116.8818 121.324 112.0968 126.659 121.2427 120.9092 119.7988 119.2596 121.8115 114.3823 123.7613 119.0951 119.1469 121.7505 124.5001 122.2172 113.2556 122.8915 117.3118 119.7967 118.4171 119.7626 121.8197 118.9015 120.2632 120.8321 120.1217 119.5722 120.2771 121.433 118.9218 119.6452 106.7535 105.3119 112.573 105.7912 113.2413 112.5607 119.6398 119.588 120.7712 120.673 120.0984 119.2284 118.1552 121.3398 120.4973 122.9849 115.6694 121.3457 119.2132 120.8126 119.974 118.2618 121.5044 120.2338 118.9799 118.6047 122.4154 -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 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 12 12 10 10 15 15 31 31 14 14 31 31 24 24 12 12 14 14 18 18 12 12 18 18 12 12 14 14 5 5 16 16 5 5 13 13 17 17 20 20 13 13 20 20 13 13 13 17 17 17 7 7 22 22 7 7 21 21 10 10 29 29 11 11 30 30 9 9 32 32 15 15 34 34 15 15 35 35 18 18 36 36 21 21 38 38 22 22 39 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 10 10 12 12 14 14 14 14 15 15 15 15 12 12 24 24 12 12 12 12 14 14 14 14 18 18 18 18 13 13 13 13 16 16 16 16 13 13 13 13 17 17 17 17 20 20 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 19 19 19 19 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 27 27 27 13 16 8 9 6 9 6 9 21 22 21 22 5 9 23 37 5 8 5 8 6 7 6 7 23 32 23 32 11 28 11 28 19 29 19 29 10 28 10 28 19 30 19 30 1 2 3 1 2 3 25 34 25 34 26 35 26 35 17 33 17 33 16 33 16 33 24 36 24 36 27 38 27 38 27 39 27 39 8 37 8 37 4 26 4 26 4 25 4 174.0795 -6.3787 8.9608 -173.3878 0.8947 -177.2427 -175.7175 6.1451 1.3429 -178.6378 177.9542 -2.0266 177.0528 -0.374 -0.9132 179.126 8.76 -173.6407 -176.4031 1.1963 57.4689 -124.3455 -117.1395 61.0461 -0.7644 -178.8115 174.087 -3.9601 179.5952 -1.3879 0.0251 179.042 -179.8208 0.4587 -0.3174 179.9621 0.1328 -178.8575 -177.7819 3.2279 0.0088 179.3646 177.9346 -2.7097 -144.2949 -23.0789 96.8635 37.7559 158.972 -81.0857 179.9122 -0.4554 -0.1075 179.5249 -179.9629 0.1802 0.0557 -179.8012 0.4646 -179.6332 -179.8209 0.0813 -0.3142 179.7844 -179.6661 0.4324 -0.3883 -179.3831 177.6449 -1.3499 0.0714 179.9137 -179.5566 0.2856 0.0315 -179.9231 179.8896 -0.0649 1.2896 -178.7518 -179.7067 0.2519 179.9917 0.0178 0.1481 -179.8258 179.9568 -0.0693 -0.0881 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 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-6.5271 -2.8012 7.7391 -173.6382 -139.2158 -148.9493 -12.0231 12.1597 -3.0823 -19.7038 14.7187 4.9851 -12.0231 12.1597 -3.0823 18.6525 -53.3524 -20.5359 29.4401 -122.8889 -87.1686 -29.4656 5.8330 16.8304 19.3377 -17831.8464 -2191.4941 -865.3311 -569.4325 289.3713 70.2423 -42.2388 62.0509 9.7845 -3205.2895 -2847.7791 -604.2042 -22.5490 14.4878 2.0721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:19,23,17,16,18,25,26,21,22,24,13,11,27,15,10,9,14,12,20,4,1,2,3,8,7,6,5/E:(6,7)(8,9)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1/rA:39FFFFOO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5;;s5s8s9;s10s11;s6s7s9;s7;s10;s11;s9;s16s17;s1s2s3s11;s15;s15;s18;s8s23;s21;s22;s4s25s26;s13;s16;s17;s7;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272137 0.000000 2.262195 2.265125 0.000000 11.964901 9.720338 10.946434 0.000000 5.965887 4.931676 5.557506 8.796306 0.000000 7.601355 5.946195 7.365789 6.628143 3.017498 0.000000 8.993676 7.239592 8.200208 5.633241 3.803725 2.355421 0.000000 7.709227 7.117069 7.458959 10.323390 2.393108 4.405509 4.761389 0.000000 8.259849 7.005229 7.818293 8.009324 2.369357 2.434281 2.430082 2.453300 0.000000 4.805148 4.207689 4.556045 9.861600 1.416983 4.193218 5.162705 2.980320 3.737645 0.000000 2.429406 2.434383 2.436687 10.727452 3.658573 5.800304 6.966929 5.366882 6.014671 2.431359 0.000000 7.253514 6.304930 6.895506 9.046775 1.388104 3.138201 3.579147 1.350486 1.430803 2.522620 4.925915 0.000000 3.653122 2.805636 3.342428 9.574475 2.347197 4.454673 5.569783 4.357299 4.667264 1.412636 1.407801 3.690404 0.000000 8.135437 6.541290 7.638141 6.629876 2.803032 1.264354 1.396269 3.826044 1.512599 4.179427 6.094262 2.569511 4.690264 0.000000 9.488082 7.519033 8.611371 4.208800 4.919362 3.001035 1.425936 6.149597 3.817826 6.185498 7.678998 4.915844 6.327411 2.541988 0.000000 5.061039 5.071798 5.029318 11.223212 2.530365 5.388779 6.297769 2.934495 4.525345 1.414662 2.831004 3.121443 2.463698 5.289743 7.432542 0.000000 2.860707 3.712259 3.205940 12.001762 4.231678 6.729611 7.862829 5.362838 6.553722 2.822532 1.416753 5.277489 2.457268 6.920471 8.730343 2.462168 0.000000 9.576628 8.402851 9.155313 8.551822 3.651873 3.507089 3.070214 2.822570 1.410783 4.930862 7.296581 2.421340 5.991378 2.548930 4.422863 5.474392 7.697114 0.000000 4.236233 4.848934 4.455122 12.207990 3.778255 6.537691 7.558397 4.309745 5.909574 2.430339 2.433023 4.522883 2.820721 6.563876 8.605312 1.414484 1.408421 6.887284 0.000000 1.418210 1.412843 1.427283 10.763923 4.861193 6.542956 7.732364 6.786137 7.147954 3.809041 1.501836 6.206838 2.517703 6.973108 8.215442 4.332266 2.518457 8.496073 3.805692 0.000000 9.219737 7.137761 8.533309 3.711795 5.336656 2.916785 2.501405 6.856904 4.552832 6.484727 7.683155 5.548403 6.397021 3.069062 1.421861 7.817956 8.849791 5.307853 8.889832 8.035883 0.000000 10.535519 8.540855 9.430864 3.699881 5.995953 4.398951 2.431905 7.067110 4.822277 7.242885 8.711712 5.925826 7.391647 3.773066 1.421531 8.445612 9.750771 5.210481 9.616138 9.206890 2.459923 0.000000 9.951901 9.063622 9.613700 9.941948 4.154547 4.713805 4.425188 2.438520 2.450514 5.190906 7.621140 2.769383 6.446193 3.844599 5.803954 5.365390 7.765050 1.417092 6.746865 8.955353 6.711017 6.516332 0.000000 9.065196 8.449476 8.811803 10.710891 3.622101 5.028580 5.080785 1.367430 2.789291 4.344659 6.733127 2.330668 5.710034 4.297356 6.504355 4.226063 6.680389 2.423086 5.550015 8.152148 7.336107 7.305765 1.407459 0.000000 10.045586 7.858625 9.284630 2.424202 6.660185 4.274845 3.774625 8.252641 5.948633 7.738656 8.713043 6.940059 7.503299 4.475853 2.448624 9.104174 9.956443 6.645485 10.111022 8.881151 1.410714 2.825926 8.056443 8.725032 0.000000 11.267388 9.154756 10.117648 2.420746 7.201830 5.401129 3.735033 8.429650 6.160383 8.386229 9.634242 7.247648 8.369830 4.989693 2.459115 9.649930 10.766655 6.570597 10.756377 9.955418 2.846682 1.408453 7.896696 8.700845 2.462599 0.000000 11.018960 8.822107 10.029028 1.409520 7.457937 5.318999 4.223883 8.921921 6.603183 8.576065 9.609361 7.653889 8.392365 5.239646 2.799281 9.916180 10.834263 7.158744 10.953364 9.783478 2.428136 2.415519 8.548478 9.301907 1.404278 1.405716 0.000000 3.999535 2.489843 3.506638 8.577875 2.503964 3.876765 4.997495 4.817533 4.552614 2.166694 2.190054 3.879843 1.093099 4.228864 5.562505 3.443715 3.456750 5.948715 3.913485 2.755526 5.499650 6.638917 6.629889 6.106870 6.527522 7.515525 7.440033 0.000000 6.124775 6.128891 6.084350 11.575288 2.808008 5.597311 6.345364 2.243231 4.305290 2.172186 3.920345 2.882659 3.444411 5.339993 7.601479 1.089476 3.455872 5.009353 2.193798 5.421557 8.117150 8.573717 4.651044 3.385188 9.459724 9.855448 10.223500 4.331201 0.000000 2.579304 4.061984 3.240015 12.899979 5.324457 7.762880 8.929128 6.384836 7.646155 3.916279 2.183000 6.361449 3.446127 7.996659 9.756691 3.454243 1.093784 8.779106 2.181538 2.727154 9.829015 10.764532 8.804837 7.675785 10.888764 11.741426 11.773353 4.361383 4.364390 0.000000 9.454218 7.803018 8.521999 6.113205 4.019413 3.222759 1.023355 4.606095 2.484587 5.370819 7.304016 3.596931 5.926482 2.058115 2.085053 6.375779 8.091202 2.832938 7.673308 8.157657 3.384848 2.545666 4.061495 4.773968 4.533431 3.951433 4.729179 5.476022 6.307524 9.162739 0.000000 10.414660 9.088645 9.955254 8.033541 4.536640 3.709733 2.936889 3.917968 2.171757 5.881107 8.185332 3.423523 6.836769 2.759879 4.101690 6.522308 8.680425 1.095672 7.931686 9.305904 5.015052 4.766290 2.185018 3.423102 6.258794 6.064417 6.679369 6.663090 6.096299 9.768864 2.700171 0.000000 4.903457 5.821274 5.247716 13.249908 4.684318 7.474968 8.456464 4.760614 6.653332 3.420521 3.427100 5.230960 3.915451 7.450868 9.565873 2.167250 2.169653 7.492950 1.094740 4.685435 9.903123 10.555066 7.161546 5.860080 11.149695 11.733442 11.977619 5.008150 2.518552 2.510539 8.505907 8.568075 0.000000 8.548020 6.522360 8.100627 4.600794 4.866165 2.198997 2.746152 6.475439 4.279942 5.945893 7.086278 5.158551 5.823290 2.777256 2.177948 7.277434 8.246642 5.158646 8.310267 7.449013 1.090888 3.445918 6.523372 7.039660 2.180554 3.937499 3.423911 4.936740 7.616364 9.213249 3.751777 4.990490 9.324881 0.000000 10.919107 9.033213 9.711123 4.583906 6.083941 4.908762 2.645148 6.872549 4.782896 7.341822 8.955657 5.863631 7.636141 4.038671 2.188296 8.436441 9.890825 4.988124 9.644223 9.558546 3.455279 1.097118 6.171960 6.991826 3.923039 2.167132 3.410496 6.997164 8.464210 10.915791 2.309664 4.545999 10.523035 4.353719 0.000000 11.018974 10.154910 10.689317 10.513231 5.247265 5.617078 5.174598 3.418849 3.448725 6.260802 8.689926 3.861724 7.533026 4.737637 6.486862 6.349263 8.778779 2.194042 7.703343 10.038536 7.439448 7.075838 1.092955 2.176431 8.735590 8.429503 9.146575 7.721624 5.556252 9.800711 4.732534 2.538099 8.035354 7.312714 6.650374 0.000000 9.539781 9.148428 9.360623 11.790806 4.479442 6.084779 6.161676 2.089570 3.883330 4.965712 7.248294 3.298981 6.372356 5.389885 7.586325 4.543627 6.989030 3.431068 5.731454 8.717118 8.431161 8.346860 2.187144 1.095055 9.819613 9.748195 10.382341 6.898486 3.546207 7.908343 5.806462 4.352025 5.837266 8.124615 7.976999 2.531791 0.000000 10.082008 7.872060 9.470392 2.649074 7.223061 4.727663 4.677769 8.930776 6.678916 8.207478 8.974225 7.601827 7.843437 5.172263 3.447079 9.592649 10.264937 7.435105 10.521625 9.009877 2.183363 3.919452 8.841869 9.463708 1.093738 3.444928 2.168632 6.824395 10.017393 11.149093 5.513572 7.073949 11.577983 2.529076 5.016531 9.542552 10.557061 0.000000 12.143228 10.038441 10.868210 2.647349 8.083913 6.442671 4.618947 9.214091 7.005712 9.257500 10.500174 8.088450 9.257332 5.940052 3.458413 10.487276 11.613761 7.313728 11.591216 10.806168 3.939894 2.188335 8.580995 9.421063 3.446230 1.093412 2.172433 8.424381 10.665046 12.578665 4.656133 6.766081 12.549967 5.030748 2.515671 9.041425 10.436451 4.335303 0.000000 0.2082468 0.0933110 0.0673965 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= 267 267 267 267 267 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 17391 NPrTT= 91554 LenC2= 13413 LenP2D= 41427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.68D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1388.47839596943 -1388.33248429413 0.145911675303 -1388.68343161438 -0.350947320247 -1388.76142714173 -0.077995527351 -1388.88595679254 -0.124529650810 -1388.89844556927 -0.012488776734 -1388.90061426991 -0.002168700639 -1388.90097171431 -0.000357444397 -1388.90100640050 -0.000034686188 -1388.90091640548 0.000089995017 -1388.90092494163 -0.000008536148 -1388.90092220538 0.000002736244 -1388.90092572743 -0.000003522043 -1388.90092582311 -0.000000095682 -1388.90092582672 -0.000000003616 -1388.90092582693 -0.000000000205 -1388.90092582694 -0.000000000011 -1388.90092582699 -0.000000000049 -1388.90092583 18 1.384499227324e+03 -7.814194162965e+03 2.762685367968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20897838e+00 -2.56796458e+00 -1.10208746e+00 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 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036601436 0.004681229 -0.021403666 0.001478455 -0.034773207 0.030987237 0.015231854 0.039683402 0.020826281 0.043519062 0.027501413 -0.000788696 0.038066041 0.001573120 0.006848958 0.001441965 0.038537917 0.008995073 0.000164233 -0.007035309 -0.002607883 0.001260467 -0.004658191 0.001183582 0.028310165 -0.013792453 -0.000173732 -0.034685523 0.003992439 -0.007500330 -0.003860282 0.000233077 -0.003278898 -0.033979909 0.013242282 -0.007325491 0.004866848 0.002875326 0.013963099 0.016229363 -0.003701714 -0.002360505 -0.038013498 -0.009151980 0.004330921 0.005752574 -0.000973354 -0.012030773 -0.013471713 0.000987521 -0.008022833 0.004540922 -0.015770190 0.004729207 0.000227356 0.000516980 -0.005732385 0.014257055 -0.005493523 -0.019818999 0.008415728 0.033241232 0.005698055 0.015147044 -0.007889034 -0.003807768 0.006855955 -0.013412529 0.004616029 -0.021896841 -0.007258635 -0.004029390 0.004734116 0.009183577 0.001147723 0.013445768 -0.006653838 -0.003357306 -0.035955711 -0.022387624 0.000712867 0.003253268 -0.000439022 0.004692588 0.005582615 -0.001988687 -0.002166021 -0.005450459 0.001078631 0.001106204 -0.003820168 -0.004422973 -0.002399063 0.006382289 0.002400290 0.002027539 -0.001532722 -0.000372512 -0.005273902 -0.010631324 -0.005922047 0.000230983 -0.000179655 -0.006444304 -0.001307550 -0.000146119 -0.006055169 0.001463939 -0.005366348 -0.005418937 -0.000110464 0.000567200 0.005763155 0.001083408 0.005861368 -0.001476360 -0.001148037 0.043519062 0.014374987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1388.93671704506 -1388.93675436518 -0.000037320116 -1388.93675450672 -0.000000141540 -1388.93675453086 -0.000000024136 -1388.93675458197 -0.000000051116 -1388.93675458323 -0.000000001254 -1388.93675458343 -0.000000000203 -1388.93675458346 -0.000000000030 -1388.93675458 8 1.382579522946e+03 -7.757453363362e+03 2.735479735275e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 939524096 MDV= 939346003 LenX= 939346003 LenY= 939259126 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 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 -24.302837 -24.300569 -24.294759 -24.277358 -18.834155 -18.759766 -14.066242 -14.031788 -10.150068 -10.033276 -10.031971 -9.996720 -9.995579 -9.975133 -9.970826 -9.958781 -9.957665 -9.951377 -9.943022 -9.935872 -9.934163 -9.932198 -9.931969 -9.930812 -9.927499 -9.926087 -9.923175 -1.184027 -1.110708 -1.105419 -1.102385 -1.023750 -0.973471 -0.899315 -0.886131 -0.812441 -0.799090 -0.772798 -0.745079 -0.726679 -0.706680 -0.704181 -0.692480 -0.642843 -0.629441 -0.625661 -0.597735 -0.584303 -0.574357 -0.566225 -0.543113 -0.538413 -0.519559 -0.511615 -0.510518 -0.495303 -0.481411 -0.479819 -0.471905 -0.458788 -0.448667 -0.437135 -0.434173 -0.427278 -0.415245 -0.408071 -0.404373 -0.400908 -0.394773 -0.389544 -0.388627 -0.385895 -0.384562 -0.377566 -0.372291 -0.365191 -0.363379 -0.357065 -0.354387 -0.352031 -0.349829 -0.339230 -0.338654 -0.334154 -0.329457 -0.313492 -0.312581 -0.292625 -0.279896 -0.268745 -0.255098 -0.250556 -0.246830 -0.225711 -0.220777 -0.211320 -0.098412 -0.085019 -0.074202 -0.061225 -0.060479 -0.049342 -0.017801 0.029170 0.032053 0.042223 0.044824 0.048432 0.053131 0.057278 0.082182 0.087616 0.094330 0.098345 0.106849 0.109782 0.113653 0.126549 0.130551 0.135742 0.138589 0.143670 0.147026 0.154284 0.156010 0.162399 0.171707 0.185972 0.195701 0.203954 0.209120 0.215778 0.222120 0.224444 0.232111 0.241313 0.242915 0.249348 0.252813 0.257599 0.263139 0.265628 0.278316 0.280023 0.283403 0.289143 0.295021 0.298445 0.303221 0.305960 0.308732 0.311536 0.320681 0.326849 0.330154 0.336641 0.336965 0.341217 0.350997 0.353488 0.354331 0.357045 0.360495 0.366869 0.369073 0.371089 0.381779 0.385844 0.387691 0.388703 0.389937 0.394028 0.397930 0.399452 0.413553 0.417831 0.424580 0.431069 0.431855 0.438872 0.450113 0.466301 0.470146 0.471934 0.482405 0.482828 0.503753 0.508694 0.513283 0.528172 0.546603 0.555269 0.566181 0.585588 0.593572 0.600567 0.608171 0.613283 0.617072 0.628209 0.630783 0.635441 0.639013 0.666740 0.672795 0.674465 0.700377 0.710143 0.749176 0.760211 0.763673 0.772547 0.782488 0.789683 0.824055 0.838939 0.843760 0.860542 0.871021 0.878843 0.884411 0.888813 0.890952 0.895700 0.905342 0.917386 0.932136 0.939728 0.941696 0.954082 0.956208 0.970611 0.976086 0.995624 1.017452 1.018677 1.020851 1.029679 1.058946 1.062222 1.075205 1.088051 1.096646 1.102725 1.128185 1.145915 1.157515 1.173878 1.186546 1.199050 1.204592 1.245167 1.260036 1.321582 1.341109 1.347242 1.360501 1.409624 1.447813 1.460010 1.500241 1.712949 1.749908 1.799389 1.851653 1.931771 2.178617 22.216871 22.243518 22.314647 22.399336 22.452479 22.490435 22.519954 22.543533 22.545925 22.549564 22.562691 22.596544 22.622644 22.631912 22.663152 22.681657 22.708015 22.745942 22.757724 31.477931 31.510668 41.521668 41.544243 52.911065 52.934832 52.987209 53.062026 37.166644 37.166826 37.167188 37.167943 29.114672 29.116956 22.044488 22.045099 15.965016 15.955568 15.956339 15.957646 15.956991 15.957072 15.955926 15.952231 15.955033 15.953551 15.955030 15.954966 15.952925 15.954816 15.954631 15.955501 15.954504 15.953960 15.954667 3.298044 3.870490 3.671801 3.882758 2.531052 2.459370 1.935714 2.110632 1.589685 1.613114 1.721837 1.794958 1.768747 1.750523 1.647369 1.829127 2.236219 1.856244 1.706989 1.589677 1.708960 1.829901 1.776987 1.689307 1.749030 1.410929 2.600300 2.703533 1.468107 1.544025 2.017838 1.753068 1.460670 1.471917 1.602569 1.594313 1.406182 1.384993 1.356234 1.421111 1.393619 1.699802 1.652661 1.872788 2.994859 3.040349 1.712076 1.445763 2.011336 2.082490 2.766897 3.195481 1.824797 2.034226 2.736382 3.036428 1.791497 1.662181 2.240786 2.264948 1.408301 1.875728 1.341382 1.280061 1.145703 1.986533 2.176648 1.867085 1.788440 1.673423 1.681251 1.728429 1.455800 1.727462 1.699490 2.035406 2.361012 2.397765 3.219086 2.391028 2.076575 3.317313 2.207739 1.620476 1.850792 1.652655 1.525204 1.532369 2.205527 1.380139 1.619542 1.615746 1.414400 1.370356 1.619585 1.446707 1.797229 1.904045 1.557019 1.640494 1.590082 1.429598 1.233722 1.048585 1.622350 1.245436 1.971447 2.022781 1.286878 1.279292 1.822302 1.409000 1.251785 1.823439 1.792313 1.544993 1.481521 1.489521 1.425249 1.575173 1.605002 1.428207 1.535327 1.989500 1.446964 1.687835 1.615003 1.438121 2.016164 1.694080 1.748589 1.806744 2.028916 1.666421 1.786953 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13103 0.86124 1.03039 0.91315 1.15940 1.39512 1.35457 0.36378 0.48383 0.47465 1.13102 0.86124 1.03055 0.91266 1.24747 1.35751 1.30572 0.41136 0.46108 0.44494 1.13104 0.86124 1.03123 0.91332 1.40306 1.34338 1.15802 0.50329 0.45751 0.36517 1.13099 0.86133 1.02579 0.91693 1.24577 1.25934 1.41112 0.42193 0.43192 0.49898 1.13222 0.85946 0.93878 0.89119 1.09377 1.10447 1.26863 0.27826 0.26091 0.45412 1.13253 0.85915 0.97600 0.86749 1.21564 1.12716 1.02916 0.40300 0.34374 0.26976 1.15916 0.83108 0.82521 0.75402 1.01996 1.05601 1.04003 0.19335 0.31615 0.25947 1.15967 0.83038 0.88041 0.73874 1.13823 0.92661 0.88907 0.29432 -0.09045 0.30062 1.17429 0.81386 0.74838 0.48098 0.89049 0.91893 0.81252 -0.01510 -0.09650 0.21635 1.17445 0.81399 0.77491 0.30860 0.76450 0.93204 0.83401 -0.04949 -0.13846 0.18334 1.17429 0.81408 0.75660 0.38542 0.93422 0.86078 0.83749 -0.18995 -0.11498 0.21465 1.17439 0.81391 0.77564 0.31767 0.90076 0.79358 0.83077 0.10899 0.04639 0.17450 1.17432 0.81397 0.74820 0.61409 0.93660 0.91553 0.77914 0.17257 0.16410 0.21628 1.17448 0.81394 0.78484 0.28149 0.82680 0.84969 0.82131 0.11575 0.10726 0.08637 1.17437 0.81414 0.76441 0.30453 0.84073 0.82899 0.90647 -0.05468 0.00169 -0.08948 1.17437 0.81405 0.75609 0.54576 0.88934 0.97204 0.76178 -0.02220 0.19656 0.22202 1.17437 0.81407 0.75281 0.56005 0.92963 0.91932 0.76732 0.14381 0.07457 0.21865 1.17442 0.81404 0.75837 0.53273 0.93448 0.91002 0.75697 0.21051 -0.02350 0.21398 1.17441 0.81411 0.75520 0.53743 0.92491 0.91948 0.76239 0.08541 -0.00961 0.23455 1.17490 0.81370 0.81543 0.36236 0.68324 0.90762 0.68939 0.10130 0.10970 0.08201 1.17436 0.81410 0.75311 0.55098 0.91367 0.83429 0.87375 0.15047 0.09327 0.14715 1.17434 0.81413 0.74764 0.55048 0.87457 0.87118 0.87963 0.11306 0.21650 0.17232 1.17437 0.81418 0.75432 0.51009 0.90266 0.93678 0.78334 -0.03047 0.12224 0.21723 1.17444 0.81417 0.77124 0.49063 0.92385 0.88746 0.76550 0.15559 0.11922 0.20840 1.17435 0.81412 0.75077 0.55739 0.86861 0.87514 0.88530 0.08316 0.18521 0.17062 1.17435 0.81416 0.75150 0.53624 0.90396 0.85056 0.87633 0.16207 0.12396 0.14909 1.17452 0.81401 0.78048 0.32104 0.78598 0.77823 0.92349 0.03907 0.07458 -0.01099 0.50584 0.19723 0.50405 0.17312 0.51174 0.22492 0.49461 0.18513 0.51325 0.22003 0.51435 0.24912 0.50411 0.18224 0.51454 0.25854 0.51202 0.24740 0.51522 0.23506 0.50881 0.23182 0.50936 0.23279 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.167169 -0.163555 -0.167266 -0.204107 -0.281822 -0.223627 -0.454445 -0.067611 0.055805 0.402099 0.327415 0.063393 -0.534803 0.138070 0.508826 -0.309802 -0.354605 -0.282035 -0.198265 0.260359 -0.305160 -0.413854 -0.184734 -0.310496 -0.364675 -0.342220 0.319586 0.296927 0.322831 0.263337 0.320266 0.266718 0.236537 0.313657 0.226922 0.240578 0.249718 0.259362 0.257846 0.00000 7.26036188e-01 -3.12887444e+00 -1.18347413e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8454 -7.9528 -3.0081 8.7006 -152.4206 -148.8311 -156.2208 -1.2669 -5.7742 6.4682 0.0702 3.6597 -3.7300 -1.2669 -5.7742 6.4682 -171.8771 -201.6675 40.2545 15.1444 -151.1143 -65.3976 4.1697 0.6447 13.5208 -6.9326 -12500.5934 -4975.5264 -769.1265 -162.8041 -955.9264 166.3049 -26.0993 -753.1872 -89.6676 -3325.4688 -2098.1150 -1037.5996 -41.8802 -243.4536 96.4586 0 -1388.9367546 8.51E-9 6.353E-6 0.0522152,2.7209221,-2.7731373,-0.9419243,-4.2930042,4.8089739 C01 [X(C19H12F4N2O2)] 0.7260362 -3.1288744 -1.1834741 @ 0.000016153 -0.000002979 -0.000012539 -0.000004851 -0.000000156 -0.000009438 0.000001389 0.000008223 -0.000028478 0.000002112 0.000004590 -0.000003432 -0.000007829 -0.000007917 -0.000004265 -0.000001313 0.000003026 0.000003135 -0.000000842 0.000001794 0.000001801 -0.000001914 -0.000005175 0.000000729 0.000002423 -0.000001120 0.000003682 0.000008894 0.000005165 0.000006862 -0.000006842 0.000000649 -0.000014375 0.000001518 0.000013456 0.000005747 0.000005603 -0.000007100 0.000000708 0.000000317 -0.000001719 -0.000003957 0.000002612 0.000000380 0.000000089 -0.000001089 -0.000001537 -0.000000983 0.000002110 -0.000002209 0.000001682 0.000000051 0.000000571 0.000003817 0.000000660 -0.000004264 -0.000000031 -0.000013618 -0.000008698 0.000040950 -0.000003311 0.000002445 -0.000003919 -0.000000434 -0.000001041 0.000000673 0.000001231 -0.000000214 0.000004727 -0.000000091 0.000000527 0.000005975 0.000000802 0.000003796 -0.000001655 0.000000518 0.000001294 -0.000002077 -0.000003988 -0.000002011 -0.000003280 -0.000001392 0.000000953 -0.000003715 -0.000000051 -0.000001973 0.000002851 -0.000000226 -0.000001235 -0.000003327 -0.000001336 0.000000707 -0.000000111 0.000000355 0.000000971 0.000003925 0.000000215 -0.000001859 0.000001171 0.000000930 0.000002424 -0.000000672 0.000000464 -0.000001498 0.000001036 0.000000648 -0.000000193 0.000005903 0.000000594 -0.000001328 0.000005829 -0.000000353 0.000003546 -0.000003609 -0.000000122 -0.000000292 -0.000001430 364.20911279999973 AuxInfo=1/0/N:19,23,17,16,18,25,26,21,22,24,13,11,27,15,10,9,14,12,20,4,1,2,3,8,7,6,5/E:(6,7)(8,9)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1/rA:39FFFFOO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5;;s5s8s9;s10s11;s6s7s9;s7;s10;s11;s9;s16s17;s1s2s3s11;s15;s15;s18;s8s23;s21;s22;s4s25s26;s13;s16;s17;s7;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000158316 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H12F4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 364.20911279999973 0 1 AuxInfo=1/0/N:19,23,17,16,18,25,26,21,22,24,13,11,27,15,10,9,14,12,20,4,1,2,3,8,7,6,5/E:(6,7)(8,9)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1/rA:39FFFFOO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5;;s5s8s9;s10s11;s6s7s9;s7;s10;s11;s9;s16s17;s1s2s3s11;s15;s15;s18;s8s23;s21;s22;s4s25s26;s13;s16;s17;s7;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25922.inp" -scrdir="/scratch/" chk=000158316-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 000158316 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 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000152 0.000047 0.152904 0.027619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621974e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2250.4573349109 294 696 294 96 96 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 39 39 39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 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7.435106 10.521626 9.009877 2.183364 3.919452 8.841870 9.463709 1.093738 3.444928 2.168632 6.824396 10.017393 11.149094 5.513573 7.073950 11.577984 2.529077 5.016531 9.542552 10.557062 0.000000 12.143228 10.038441 10.868210 2.647349 8.083913 6.442670 4.618946 9.214091 7.005711 9.257500 10.500174 8.088449 9.257332 5.940052 3.458413 10.487276 11.613761 7.313727 11.591216 10.806168 3.939893 2.188334 8.580995 9.421063 3.446230 1.093412 2.172433 8.424381 10.665045 12.578665 4.656133 6.766082 12.549967 5.030748 2.515671 9.041425 10.436451 4.335303 0.000000 C19H12F4N2O2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999973 AuxInfo=1/0/N:19,23,17,16,18,25,26,21,22,24,13,11,27,15,10,9,14,12,20,4,1,2,3,8,7,6,5/E:(6,7)(8,9)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,24.2,26.1/rA:39FFFFOO1NN2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;;;;s5;;s5s8s9;s10s11;s6s7s9;s7;s10;s11;s9;s16s17;s1s2s3s11;s15;s15;s18;s8s23;s21;s22;s4s25s26;s13;s16;s17;s7;s18;s19;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2082468 0.0933110 0.0673965 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= 17391 NPrTT= 91554 LenC2= 13413 LenP2D= 41427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 5.68D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 269 269 269 269 269 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1388.52133330304 -1388.28066545251 0.240667850533 -1388.71169875203 -0.431033299521 -1388.83792504267 -0.126226290644 -1388.92313635070 -0.085211308029 -1388.93443839029 -0.011302039589 -1388.93631739361 -0.001879003321 -1388.93660076754 -0.000283373925 -1388.93664335567 -0.000042588131 -1388.93664907918 -0.000005723514 -1388.93668794157 -0.000038862388 -1388.93669528518 -0.000007343611 -1388.93668918896 0.000006096222 -1388.93669616619 -0.000006977230 -1388.93669642323 -0.000000257044 -1388.93669642653 -0.000000003295 -1388.93669642678 -0.000000000251 -1388.93669642690 -0.000000000120 -1388.93669642696 -0.000000000065 -1388.93669643 19 1.382579812105e+03 -7.757453455217e+03 2.735479611774e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 939524096 MDV= 939345523 LenX= 939345523 LenY= 939258646 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 640000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.90D-14 1.00D-09 XBig12= 6.38D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.90D-14 1.00D-09 XBig12= 1.89D+02 2.78D+00. 117 vectors produced by pass 2 Test12= 1.90D-14 1.00D-09 XBig12= 6.91D-01 7.37D-02. 117 vectors produced by pass 3 Test12= 1.90D-14 1.00D-09 XBig12= 5.38D-04 1.77D-03. 107 vectors produced by pass 4 Test12= 1.90D-14 1.00D-09 XBig12= 1.56D-07 3.47D-05. 28 vectors produced by pass 5 Test12= 1.90D-14 1.00D-09 XBig12= 1.66D-11 3.50D-07. 3 vectors produced by pass 6 Test12= 1.90D-14 1.00D-09 XBig12= 3.87D-15 9.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 606 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.246 -22.128 284.846 10.612 16.090 132.452 539.963 -48.674 537.293 36.640 57.771 264.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4834.600S Sat Sep 2 05:26:23 2017 -24.30283 -24.30058 -24.29478 -24.27736 -18.83415 -18.75975 -14.06625 -14.03178 -10.15007 -10.03327 -10.03197 -9.99671 -9.99558 -9.97513 -9.97083 -9.95878 -9.95766 -9.95138 -9.94302 -9.93586 -9.93416 -9.93219 -9.93197 -9.93081 -9.92749 -9.92609 -9.92317 -1.18403 -1.11071 -1.10542 -1.10239 -1.02375 -0.97347 -0.89932 -0.88613 -0.81244 -0.79905 -0.77279 -0.74508 -0.72668 -0.70669 -0.70419 -0.69249 -0.64285 -0.62944 -0.62566 -0.59774 -0.58431 -0.57436 -0.56623 -0.54311 -0.53841 -0.51955 -0.51162 -0.51052 -0.49528 -0.48141 -0.47982 -0.47190 -0.45879 -0.44867 -0.43714 -0.43418 -0.42728 -0.41526 -0.40807 -0.40438 -0.40092 -0.39477 -0.38954 -0.38862 -0.38589 -0.38457 -0.37756 -0.37229 -0.36519 -0.36338 -0.35707 -0.35439 -0.35203 -0.34983 -0.33923 -0.33866 -0.33415 -0.32946 -0.31349 -0.31258 -0.29262 -0.27990 -0.26875 -0.25510 -0.25056 -0.24682 -0.22571 -0.22077 -0.21132 -0.09841 -0.08502 -0.07421 -0.06123 -0.06048 -0.04935 -0.01780 0.02917 0.03205 0.04222 0.04482 0.04846 0.05313 0.05728 0.08218 0.08762 0.09435 0.09835 0.10686 0.10978 0.11366 0.12656 0.13056 0.13575 0.13859 0.14368 0.14704 0.15428 0.15600 0.16239 0.17169 0.18597 0.19574 0.20395 0.20911 0.21578 0.22216 0.22445 0.23214 0.24131 0.24292 0.24932 0.25280 0.25755 0.26315 0.26564 0.27834 0.27999 0.28337 0.28913 0.29506 0.29843 0.30319 0.30593 0.30872 0.31154 0.32066 0.32681 0.33014 0.33664 0.33693 0.34121 0.35100 0.35350 0.35436 0.35707 0.36051 0.36685 0.36906 0.37109 0.38180 0.38585 0.38775 0.38870 0.38993 0.39407 0.39796 0.39947 0.41354 0.41783 0.42462 0.43108 0.43185 0.43888 0.45013 0.46630 0.47015 0.47196 0.48241 0.48286 0.50376 0.50867 0.51332 0.52816 0.54663 0.55527 0.56619 0.58558 0.59358 0.60055 0.60816 0.61330 0.61705 0.62821 0.63080 0.63544 0.63899 0.66675 0.67281 0.67447 0.70037 0.71017 0.74919 0.76023 0.76369 0.77256 0.78250 0.78972 0.82405 0.83894 0.84374 0.86058 0.87104 0.87884 0.88440 0.88881 0.89095 0.89567 0.90533 0.91739 0.93213 0.93976 0.94169 0.95405 0.95617 0.97059 0.97605 0.99562 1.01740 1.01863 1.02079 1.02969 1.05894 1.06216 1.07518 1.08806 1.09665 1.10274 1.12819 1.14594 1.15756 1.17385 1.18654 1.19907 1.20459 1.24516 1.26002 1.32159 1.34109 1.34723 1.36050 1.40961 1.44782 1.45998 1.50025 1.71299 1.74993 1.79939 1.85166 1.93178 2.17860 22.21687 22.24352 22.31465 22.39934 22.45248 22.49043 22.51995 22.54353 22.54593 22.54957 22.56270 22.59655 22.62264 22.63191 22.66316 22.68166 22.70802 22.74595 22.75772 31.47792 31.51067 41.52167 41.54426 52.91105 52.93483 52.98721 53.06202 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F F O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.167160 -0.163562 -0.167248 -0.204096 -0.281810 -0.223748 -0.454647 -0.067716 0.055617 0.401993 0.327369 0.063628 -0.534948 0.138449 0.508990 -0.309772 -0.354514 -0.281991 -0.198187 0.260328 -0.305099 -0.414083 -0.184755 -0.310494 -0.364653 -0.342165 0.319462 0.296963 0.322827 0.263345 0.320307 0.266703 0.236527 0.313719 0.226940 0.240587 0.249715 0.259360 0.257819 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 15 16 17 18 19 20 21 22 23 24 25 26 27 F F F F O O N N C C C C C C C C C C C C C C C C C C C -0.167160 -0.163562 -0.167248 -0.204096 -0.281810 -0.223748 -0.134340 -0.067716 0.055617 0.401993 0.327369 0.063628 -0.237985 0.138449 0.508990 0.013055 -0.091169 -0.015288 0.038340 0.260328 0.008620 -0.187144 0.055832 -0.060779 -0.105293 -0.084346 0.319462 0.00000 7.67893855e-01 3.15711736e+00 1.07674179e+00 3.11246073e+02 -2.21281625e+01 2.84846485e+02 1.06124696e+01 1.60898815e+01 1.32451993e+02 -7.3323 -3.7539 -1.8507 -0.0004 0.0001 0.0008 10.1705 12.1571 14.6424 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 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|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 9.8712 11.9624 14.6213 27.3682 43.3538 57.6787 70.5316 77.3015 116.3801 124.7312 139.6626 160.4144 179.2907 190.2327 225.0948 244.1360 269.1631 303.7150 305.2457 336.4782 340.9008 368.2347 382.2041 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