Gaussian 09 GINC-KIMIK2031 CBGUSER 000063368 EM64L-G09RevD.01 2-Jun-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 255.18240319999984 0 1 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1459.inp" -scrdir="/scratch/" chk=000063368.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 000063368 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 19 16 14 14 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 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 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 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 (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 1 2 3 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 13 8 5 6 8 6 10 9 11 14 8 10 12 13 16 15 17 21 19 22 18 23 24 25 20 26 27 28 29 18 30 31 20 32 33 1.3404 1.2289 1.4372 1.397 1.411 1.2976 1.3985 1.39 1.3904 1.5151 1.4781 1.3949 1.3999 1.3948 1.4943 1.3997 1.3947 1.0867 1.394 1.0865 1.3949 1.093 1.0935 1.0939 1.3957 1.0875 1.0951 1.0948 1.0946 1.3949 1.0861 1.086 1.3928 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 3 3 9 3 3 4 8 8 10 2 2 3 5 5 13 4 4 7 5 5 17 7 7 19 1 1 9 6 6 6 23 23 24 10 10 20 9 9 9 27 27 28 11 11 18 13 13 17 12 12 20 15 15 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 10 9 11 11 4 14 14 10 12 12 3 7 7 13 16 16 7 15 15 17 21 21 19 22 22 9 18 18 23 24 25 24 25 25 20 26 26 27 28 29 28 29 29 18 30 30 17 31 31 20 32 32 19 33 33 122.109 117.0156 120.8426 118.878 120.5241 118.8134 120.6625 123.9636 120.1991 115.7871 118.6637 120.6389 120.6861 126.1932 118.2695 115.471 119.6759 121.3311 118.993 122.084 118.9532 118.9517 119.666 120.8924 119.4416 119.7877 121.3944 118.8177 120.455 119.5507 119.9942 110.0719 109.6393 110.7638 108.9376 108.6373 108.7514 120.6077 120.2051 119.1868 112.1879 110.5442 110.6782 107.0026 107.0119 109.2662 119.9943 120.0079 119.9978 120.0071 119.9837 120.0092 119.9863 120.005 120.0086 119.9805 119.981 120.0384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 5 5 8 8 5 5 6 6 10 10 6 6 3 3 11 11 3 3 9 9 3 3 3 4 4 4 10 10 12 12 8 8 12 12 8 8 10 10 5 5 16 16 5 5 5 13 13 13 4 4 7 7 5 5 21 21 7 7 22 22 1 1 9 9 10 10 26 26 11 11 30 30 12 12 32 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 19 5 5 5 5 6 6 6 6 8 8 8 8 6 6 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 20 9 11 9 11 4 14 4 14 2 7 2 7 3 14 7 15 13 16 13 16 17 21 17 21 23 24 25 23 24 25 2 3 2 3 4 15 4 15 19 22 19 22 1 18 1 18 27 28 29 27 28 29 20 26 20 26 18 30 18 30 20 32 20 32 17 31 17 31 19 33 19 33 13 31 13 31 15 33 15 33 -88.0235 92.0612 89.9128 -90.0025 174.3814 -8.3048 -3.4773 173.8365 0.8973 -176.0733 178.8613 1.8908 1.9186 -175.503 1.0807 179.8534 -179.9127 0.1354 0.001 -179.9509 179.9184 -0.0775 0.0032 -179.9927 60.2725 -59.5463 -179.5679 -122.2017 117.9795 -2.0421 -176.359 0.8652 2.4242 179.6484 -2.416 178.8113 178.8014 0.0287 -178.8145 1.0232 -0.056 179.7817 179.9101 -0.0073 -0.1369 179.9457 -179.863 -60.5162 60.6873 0.1848 119.5316 -119.2649 -178.8548 0.9256 -0.0432 179.7373 -0.0012 -179.9997 179.9948 -0.0037 0.0972 179.9924 -179.7446 0.1505 -179.9088 0.0595 0.0093 179.9777 0.0851 179.9666 -179.6976 0.184 -0.005 -179.9734 179.9934 0.0251 -0.1118 -179.9933 179.993 0.1115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9610 LenP2D= 31726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 4.73D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00203 0.00845 0.01364 0.01529 0.01636 0.01761 0.01787 0.01930 0.02056 0.02116 0.02123 0.02128 0.02155 0.02157 0.02157 0.02159 0.02161 0.02165 0.02174 0.02179 0.02198 0.02241 0.02334 0.02606 0.04757 0.07046 0.07145 0.07190 0.07426 0.15204 0.15936 0.15970 0.15998 0.15999 0.16000 0.16001 0.16008 0.16025 0.16047 0.16091 0.16143 0.16269 0.21223 0.22012 0.22130 0.22714 0.23871 0.24569 0.24769 0.24935 0.24996 0.25003 0.25030 0.25163 0.25324 0.26633 0.28300 0.30868 0.33162 0.34077 0.34207 0.34319 0.34367 0.34424 0.34525 0.35004 0.35181 0.35218 0.35240 0.35266 0.35272 0.35311 0.35758 0.39771 0.40277 0.40607 0.41987 0.42546 0.43139 0.44117 0.45434 0.45536 0.46114 0.46290 0.46514 0.46574 0.46879 0.47347 0.50460 0.52754 0.67228 0.90231 RFO step: Lambda=-6.28488759D-08. 1 2 3 0.00120038 0.00000171 0.00000000 0.00000166 0.00000015 0.00000015 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 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 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 2.67049 2.38963 2.75446 2.67866 2.72484 2.50261 2.66045 2.68534 2.66731 2.85321 2.78403 2.70515 2.68280 2.66768 2.85674 2.68815 2.66721 2.06840 2.65385 2.06907 2.65314 2.08766 2.08732 2.07708 2.65423 2.06747 2.07983 2.08989 2.08722 2.66813 2.06756 2.06669 2.69158 2.06929 2.07039 2.10778 2.04003 2.13536 2.06976 2.07978 2.07198 2.13136 2.14790 2.05893 2.07632 2.09021 2.09402 2.09896 2.10418 2.18907 1.98993 2.01326 2.14238 2.12717 2.13237 2.07044 2.08036 2.09369 2.08180 2.10754 2.09309 2.06367 2.12642 2.05789 2.05144 2.17385 1.94980 1.95102 1.88198 1.86572 1.91277 1.90217 2.09519 2.06033 2.12766 1.94051 1.91481 1.94695 1.88819 1.89854 1.87267 2.09197 2.09792 2.09327 2.06213 2.09107 2.12995 2.09398 2.09679 2.09242 2.10478 2.08985 2.08856 -1.75475 1.39976 1.38131 -1.74737 -3.11378 0.03808 0.03366 -3.09767 -0.03646 3.10281 3.09950 -0.04442 0.00090 3.13214 -0.02045 3.12732 3.14038 -0.02971 -0.01459 3.09851 -3.14073 0.01985 0.01418 -3.10842 0.93747 -1.15244 3.04028 -2.19430 1.99898 -0.09148 -3.11920 0.02485 0.02065 -3.11849 0.00635 -3.14146 -3.13349 0.00188 3.14000 0.00000 -0.00335 3.13984 -3.13865 0.00479 0.03116 -3.10859 2.90284 -1.29243 0.78022 -0.26908 1.81884 -2.39170 3.13622 -0.00485 0.00062 -3.14045 -0.00315 -3.13647 3.11917 -0.01415 0.00231 -3.13954 -3.14094 0.00039 -3.13433 -0.00209 0.00543 3.13767 -0.00166 3.14096 3.13938 -0.00118 -0.00625 -3.13827 3.12710 -0.00492 0.00020 3.14075 -3.14114 -0.00058 -0.00003 -0.00009 -0.00003 -0.00007 0.00004 0.00003 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 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 0.00002 0.00002 -0.00001 0.00002 0.00002 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00012 -0.00016 0.00001 -0.00028 0.00006 0.00005 -0.00007 -0.00001 -0.00003 0.00008 0.00011 -0.00010 -0.00001 -0.00009 -0.00003 0.00004 0.00002 0.00000 -0.00004 -0.00002 0.00001 0.00009 -0.00010 -0.00004 -0.00004 -0.00001 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00009 -0.00004 -0.00006 0.00001 0.00011 -0.00003 -0.00008 0.00007 0.00013 -0.00019 -0.00005 0.00003 0.00002 0.00010 -0.00013 0.00003 0.00005 -0.00009 0.00005 0.00000 0.00001 0.00000 0.00006 0.00008 -0.00014 -0.00002 0.00014 -0.00012 0.00008 -0.00010 0.00001 -0.00025 0.00027 -0.00004 0.00002 -0.00021 0.00020 0.00001 0.00006 -0.00007 0.00001 0.00001 -0.00001 -0.00008 -0.00018 0.00026 -0.00004 -0.00002 0.00006 -0.00001 0.00004 -0.00003 0.00002 0.00001 -0.00003 -0.00004 0.00006 -0.00002 -0.00017 -0.00040 -0.00054 -0.00078 -0.00021 0.00011 0.00018 0.00051 -0.00007 0.00009 -0.00045 -0.00029 0.00003 -0.00030 -0.00011 -0.00019 -0.00017 0.00014 0.00007 0.00038 0.00017 0.00017 -0.00007 -0.00007 0.00197 0.00193 0.00154 0.00228 0.00223 0.00185 0.00038 0.00021 0.00037 0.00020 -0.00002 0.00006 -0.00001 0.00007 -0.00003 -0.00003 -0.00004 -0.00004 0.00003 -0.00004 -0.00027 -0.00034 0.00255 0.00247 0.00279 0.00288 0.00280 0.00312 0.00003 0.00005 -0.00005 -0.00003 0.00003 0.00006 0.00003 0.00007 -0.00002 -0.00004 -0.00001 -0.00003 -0.00007 -0.00013 0.00000 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0.00007 -0.00004 -0.00001 0.00001 0.00004 2.67051 2.38946 2.75439 2.67838 2.72497 2.50269 2.66042 2.68533 2.66731 2.85328 2.78413 2.70510 2.68277 2.66761 2.85681 2.68816 2.66724 2.06841 2.65384 2.06906 2.65317 2.08780 2.08719 2.07707 2.65422 2.06747 2.07985 2.08982 2.08721 2.66813 2.06755 2.06669 2.69163 2.06929 2.07038 2.10780 2.04003 2.13535 2.06970 2.07989 2.07192 2.13129 2.14799 2.05907 2.07608 2.09019 2.09397 2.09902 2.10425 2.18905 1.98988 2.01331 2.14241 2.12711 2.13240 2.07041 2.08036 2.09374 2.08189 2.10740 2.09304 2.06385 2.12629 2.05789 2.05142 2.17387 1.94940 1.95143 1.88187 1.86572 1.91251 1.90256 2.09517 2.06039 2.12762 1.94044 1.91493 1.94690 1.88816 1.89835 1.87290 2.09195 2.09786 2.09335 2.06211 2.09109 2.12996 2.09400 2.09677 2.09241 2.10478 2.08988 2.08853 -1.75538 1.39901 1.38049 -1.74832 -3.11374 0.03843 0.03390 -3.09711 -0.03651 3.10268 3.09926 -0.04474 0.00092 3.13184 -0.02061 3.12732 3.14033 -0.02956 -0.01451 3.09879 -3.14061 0.01994 0.01417 -3.10847 0.94058 -1.14932 3.04276 -2.19088 2.00240 -0.08871 -3.11910 0.02504 0.02070 -3.11835 0.00639 -3.14157 -3.13340 0.00183 3.13999 0.00004 -0.00341 3.13982 -3.13883 0.00473 0.03079 -3.10885 2.90520 -1.29008 0.78290 -0.26650 1.82141 -2.38880 3.13619 -0.00494 0.00074 -3.14039 -0.00323 -3.13656 3.11912 -0.01421 0.00241 -3.13949 -3.14088 0.00040 -3.13425 -0.00196 0.00539 3.13768 -0.00174 3.14087 3.13937 -0.00121 -0.00615 -3.13821 3.12721 -0.00486 0.00016 3.14074 -3.14113 -0.00054 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000013 0.006279 0.001200 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.209873e-07 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 1 2 3 3 3 4 4 5 5 6 7 7 7 9 9 10 11 11 12 12 13 14 14 14 15 15 16 16 16 17 17 18 19 19 20 13 8 5 6 8 6 10 9 11 14 8 10 12 13 16 15 17 21 19 22 18 23 24 25 20 26 27 28 29 18 30 31 20 32 33 1.4132 1.2645 1.4576 1.4175 1.4419 1.3243 1.4078 1.421 1.4115 1.5099 1.4732 1.4315 1.4197 1.4117 1.5117 1.4225 1.4114 1.0945 1.4044 1.0949 1.404 1.1047 1.1046 1.0991 1.4046 1.0941 1.1006 1.1059 1.1045 1.4119 1.0941 1.0936 1.4243 1.095 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 6 6 3 3 9 3 3 4 8 8 10 2 2 3 5 5 13 4 4 7 5 5 17 7 7 19 1 1 9 6 6 6 23 23 24 10 10 20 9 9 9 27 27 28 11 11 18 13 13 17 12 12 20 15 15 19 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 6 8 8 10 9 11 11 4 14 14 10 12 12 3 7 7 13 16 16 7 15 15 17 21 21 19 22 22 9 18 18 23 24 25 24 25 25 20 26 26 27 28 29 28 29 29 18 30 30 17 31 31 20 32 32 19 33 33 120.7669 116.8853 122.347 118.5884 119.1624 118.7155 122.1178 123.0655 117.9678 118.9641 119.76 119.9785 120.2614 120.5607 125.4246 114.0146 115.3516 122.7496 121.8781 122.176 118.6272 119.1959 119.9599 119.2781 120.753 119.9254 118.2397 121.8348 117.9084 117.5391 124.5524 111.7154 111.7853 107.8297 106.8978 109.5937 108.9866 120.0458 118.0481 121.9061 111.1829 109.7108 111.5518 108.1853 108.7784 107.2958 119.8611 120.2019 119.9353 118.1512 119.8096 122.0369 119.9762 120.137 119.8869 120.5951 119.7393 119.6655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 8 8 5 5 8 8 5 5 6 6 10 10 6 6 3 3 11 11 3 3 9 9 3 3 3 4 4 4 10 10 12 12 8 8 12 12 8 8 10 10 5 5 16 16 5 5 5 13 13 13 4 4 7 7 5 5 21 21 7 7 22 22 1 1 9 9 10 10 26 26 11 11 30 30 12 12 32 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 19 19 19 5 5 5 5 6 6 6 6 8 8 8 8 6 6 10 10 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 18 18 18 18 20 20 20 9 11 9 11 4 14 4 14 2 7 2 7 3 14 7 15 13 16 13 16 17 21 17 21 23 24 25 23 24 25 2 3 2 3 4 15 4 15 19 22 19 22 1 18 1 18 27 28 29 27 28 29 20 26 20 26 18 30 18 30 20 32 20 32 17 31 17 31 19 33 19 33 13 31 13 31 15 33 15 -100.5397 80.2005 79.143 -100.1168 -178.4063 2.1818 1.9287 -177.4833 -2.089 177.7778 177.5883 -2.5449 0.0518 179.4582 -1.172 179.1822 179.9306 -1.702 -0.8359 177.5315 -179.9506 1.1372 0.8126 -178.0995 53.7129 -66.0299 174.1951 -125.7239 114.5334 -5.2417 -178.7168 1.4239 1.1831 -178.6762 0.3637 -179.9925 -179.536 0.1079 179.9085 0.0002 -0.1921 179.8997 -179.8317 0.2742 1.7853 -178.1088 166.3205 -74.0508 44.7031 -15.417 104.2117 -137.0344 179.6919 -0.2778 0.0354 -179.9343 -0.1804 -179.7066 178.7155 -0.8107 0.1323 -179.8825 -179.9628 0.0224 -179.5837 -0.1195 0.3109 179.7751 -0.0953 179.964 179.8732 -0.0675 -0.358 -179.8096 179.1694 -0.2822 0.0113 179.952 -179.9739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 255.18240319999984 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.444792 0.000000 4.829140 2.355659 0.000000 6.748216 4.076742 2.379218 0.000000 3.635267 2.804494 1.437215 3.684549 0.000000 5.601751 3.597225 1.396994 1.297573 2.480237 0.000000 6.838478 2.327111 2.443270 2.444128 3.757198 2.766511 0.000000 5.542675 1.228898 1.411037 2.849375 2.428776 2.442095 1.478070 0.000000 2.374263 3.460989 2.455034 4.478551 1.390050 3.326249 4.565329 3.280395 0.000000 7.301395 3.572394 2.754494 1.398479 4.189496 2.322105 1.394891 2.471501 4.994543 0.000000 4.130076 3.435686 2.434163 4.530693 1.390437 3.333175 4.586335 3.258478 2.415969 5.054775 0.000000 7.809291 2.776643 3.738033 3.720259 4.925556 4.165602 1.399915 2.500692 5.656499 2.428697 5.675963 0.000000 1.340382 4.481748 3.728400 5.798104 2.407765 4.584198 5.883572 4.518619 1.394754 6.363324 2.789724 6.916956 0.000000 5.533027 4.877575 2.525148 2.385301 2.930179 1.515087 4.277922 3.826969 3.586506 3.690437 3.503246 5.675572 4.569641 0.000000 8.617824 4.731720 4.153860 2.410390 5.588172 3.588698 2.407281 3.754264 6.349950 1.399674 6.431865 2.786935 7.730634 4.791169 0.000000 2.802516 3.777326 2.897255 4.377104 2.514986 3.502769 4.470832 3.496700 1.494260 4.790100 3.792742 5.481988 2.489681 3.925989 6.004993 0.000000 3.635588 4.462274 3.714677 5.838445 2.407973 4.589192 5.899895 4.502746 2.789703 6.410699 1.394748 6.932905 2.416078 4.504525 7.798052 4.283813 0.000000 2.363561 4.904354 4.217371 6.374335 2.780262 5.100238 6.449752 5.017414 2.415799 6.969006 2.415832 7.475205 1.394852 4.959276 8.366951 3.775865 1.394895 0.000000 9.047969 4.168485 4.859372 4.202280 6.155694 4.978814 2.417025 3.775646 6.879011 2.804324 6.926819 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13092 0.86136 1.02446 0.90572 1.32972 1.38717 1.22844 0.43020 0.48825 0.37666 1.13245 0.85922 0.97067 0.84509 1.30921 1.06801 1.02809 0.41013 0.22145 0.36352 1.15914 0.83091 0.81696 0.77911 0.97591 0.98944 1.14772 0.13005 0.04968 0.43593 1.15968 0.83030 0.88485 0.72367 0.95264 1.12005 0.89205 -0.08485 0.25077 0.28545 1.17427 0.81386 0.75890 0.32474 0.80447 0.85402 0.95596 -0.17492 0.16536 -0.11300 1.17443 0.81414 0.77936 0.29279 0.91675 0.85387 0.77617 0.07922 0.06787 0.18724 1.17425 0.81375 0.75261 0.44736 0.90623 0.93491 0.81281 -0.02684 -0.15872 0.22080 1.17441 0.81382 0.78668 0.20750 0.91708 0.85535 0.76423 0.11905 0.08736 0.16849 1.17429 0.81385 0.75508 0.37541 0.91212 0.79283 0.92511 -0.06210 0.21941 -0.05122 1.17430 0.81379 0.76543 0.35487 0.92765 0.89418 0.79570 -0.04000 0.05454 0.20612 1.17433 0.81399 0.75420 0.52453 0.93105 0.77599 0.93554 0.09119 0.23487 0.14181 1.17436 0.81398 0.75507 0.54691 0.92361 0.95571 0.74825 0.02341 0.17431 0.21220 1.17436 0.81386 0.77606 0.28668 0.89710 0.85138 0.79748 0.02787 0.18239 0.01518 1.17415 0.81423 0.72808 0.70382 0.92993 0.88694 0.93575 0.19320 0.19297 0.19838 1.17435 0.81398 0.75515 0.53345 0.91883 0.95033 0.76198 0.06569 0.16310 0.22593 1.17411 0.81428 0.72038 0.73406 0.94271 0.93763 0.88546 0.24185 0.21732 0.16076 1.17436 0.81412 0.75500 0.51364 0.92023 0.76827 0.94089 -0.01852 0.22582 0.10382 1.17432 0.81409 0.75129 0.55116 0.95116 0.78532 0.91012 0.16315 0.24355 0.04962 1.17437 0.81410 0.75517 0.52337 0.93365 0.93386 0.76251 0.04964 0.06471 0.23106 1.17439 0.81409 0.75881 0.51013 0.94760 0.92235 0.75121 0.14961 -0.04759 0.23202 0.51705 0.22073 0.51382 0.21054 0.51218 0.24920 0.51106 0.24344 0.50808 0.21625 0.51625 0.22169 0.51111 0.22931 0.51003 0.22400 0.51259 0.24894 0.51815 0.24018 0.51434 0.22774 0.51977 0.24158 0.51978 0.24111 0.3012 1.9735 0.7591 2.1358 -101.1168 -119.5009 -111.3773 6.5069 7.4756 1.5530 9.5482 -8.8359 -0.7123 6.5069 7.4756 1.5530 -58.1340 -0.2461 15.3362 -8.6921 -21.9570 28.5514 21.2418 -0.3130 -4.2600 -0.7689 -5095.4817 -1096.4000 -689.6168 5.4039 214.7856 36.6844 7.5767 11.3027 5.7306 -1109.7335 -1113.0650 -318.6235 -34.5833 -17.8622 -6.9478 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 0 255.18240319999984 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203441 0.000000 4.901226 2.352100 0.000000 6.976727 4.176049 2.410705 0.000000 3.688725 2.752468 1.457598 3.729130 0.000000 5.770923 3.648241 1.417484 1.324325 2.499537 0.000000 6.887770 2.434988 2.445127 2.485491 3.780325 2.804392 0.000000 5.530464 1.264536 1.441923 2.913804 2.470744 2.505108 1.473245 0.000000 2.420192 3.221725 2.482436 4.629579 1.421018 3.441322 4.563824 3.231763 0.000000 7.476548 3.697845 2.771797 1.407849 4.228870 2.349512 1.431503 2.512626 5.093982 0.000000 4.190145 3.553464 2.468570 4.476873 1.411481 3.269126 4.641031 3.393744 2.478774 5.041940 0.000000 7.832493 2.922480 3.762366 3.773129 4.970847 4.222847 1.419676 2.505214 5.642466 2.472446 5.782408 0.000000 1.413160 4.267992 3.738898 5.913216 2.393732 4.653683 5.887421 4.488585 1.411675 6.446323 2.777106 6.919282 0.000000 5.631776 4.859508 2.509246 2.443378 2.872764 1.509853 4.313822 3.860176 3.636688 3.739989 3.348253 5.732528 4.560211 0.000000 8.849321 4.892009 4.194104 2.434043 5.650835 3.637329 2.461575 3.809808 6.489567 1.422507 6.422473 2.840882 7.855637 4.876539 0.000000 2.871961 3.390564 2.949322 4.674472 2.574646 3.745902 4.447682 3.363232 1.511724 4.975212 3.875344 5.394263 2.555814 4.137732 6.250010 0.000000 3.695548 4.547185 3.766875 5.822368 2.444213 4.562219 5.969700 4.633542 2.871954 6.428850 1.411424 7.051089 2.415610 4.372094 7.820624 4.383064 0.000000 2.408911 4.861169 4.276685 6.449190 2.819302 5.145900 6.514357 5.095915 2.492423 7.046762 2.443370 7.563542 1.403982 4.904773 8.467948 3.871713 1.411915 0.000000 9.135146 4.324546 4.888703 4.249240 6.208001 5.036971 2.444776 3.791498 6.911414 2.841738 7.000736 1.404356 8.230608 6.512842 2.457217 6.573440 8.321266 8.884315 0.000000 9.585495 5.136114 5.057204 3.721784 6.488788 4.797704 2.824244 4.297487 7.270508 2.448893 7.270876 2.449435 8.637691 6.148883 1.404560 6.939147 8.655086 9.280380 1.424323 0.000000 5.284355 3.798618 2.666883 4.274867 2.168273 3.244263 4.511106 3.485819 3.458195 4.804858 1.094548 5.624683 3.871296 3.419156 6.095630 4.741293 2.184046 3.440619 6.743149 6.941147 0.000000 7.657464 2.597776 4.111002 4.646252 5.090257 4.866140 2.164547 2.691975 5.641312 3.451888 5.862543 1.094903 6.812570 6.352178 3.935433 5.408360 7.012123 7.445944 2.189326 3.455142 5.786713 0.000000 4.818704 5.004692 2.788120 3.215252 2.770939 2.175872 4.816115 4.162909 3.099523 4.413117 3.427942 6.214467 3.917913 1.104743 5.599394 3.506213 4.209465 4.428810 7.087600 6.821354 3.821605 6.735307 0.000000 5.734108 5.133553 2.873316 3.152900 2.909550 2.176605 4.837201 4.248121 3.861438 4.373371 2.883322 6.235841 4.540767 1.104564 5.523710 4.704379 3.803932 4.558580 7.071341 6.763536 2.786752 6.787173 1.774794 0.000000 6.589582 5.727726 3.402154 2.492289 3.952927 2.122273 4.780179 4.622268 4.661334 3.897875 4.410259 6.162319 5.595477 1.099144 4.781426 4.980831 5.420153 5.956317 6.738580 6.146412 4.364345 6.913928 1.800828 1.793926 0.000000 9.419379 5.832201 4.797099 2.625405 6.224118 3.944906 3.442611 4.674461 7.075491 2.164273 6.946289 3.934682 8.423724 4.931173 1.094058 6.850194 8.336281 9.009766 3.460491 2.189544 6.580838 5.029001 5.705043 5.593850 4.592376 0.000000 2.425063 4.383750 4.013366 5.646575 3.469494 4.712420 5.514361 4.454621 2.167730 6.005358 4.641542 6.407054 2.677133 4.888052 7.238779 1.100601 4.883735 4.078069 7.560512 7.924171 5.598695 6.373652 4.079225 5.442305 5.678322 7.794509 0.000000 3.455498 2.782618 3.125289 4.888013 2.978129 4.126459 4.079772 3.034190 2.153165 4.870785 4.268069 4.783702 3.170483 4.837880 6.083448 1.105924 4.853440 4.417284 6.001213 6.561104 5.048036 4.635471 4.381231 5.403194 5.676190 6.820458 1.787214 0.000000 3.782393 3.685269 2.745015 3.931995 2.820279 3.156555 4.082678 3.285153 2.175309 4.335103 4.193360 5.129563 3.374331 3.550867 5.533173 1.104511 4.918026 4.597186 6.160382 6.329067 4.913696 5.354812 2.949521 4.325790 4.231986 6.026856 1.792738 1.780263 0.000000 4.580451 5.373490 4.644664 6.556893 3.437073 5.346058 6.750368 5.473970 3.966016 7.176568 2.177809 7.796677 3.412400 5.073474 8.527951 5.476974 1.094106 2.175393 9.037586 9.358865 2.521537 7.747132 5.020027 4.322431 6.057136 9.012359 5.957832 5.922574 5.995692 0.000000 2.618752 5.838611 5.369933 7.525415 3.912397 6.214927 7.590357 6.158447 3.465834 8.140304 3.448087 8.605447 2.166527 5.873840 9.561524 4.722066 2.197223 1.093646 9.942105 10.366846 4.365590 8.433252 5.337717 5.472500 6.892005 10.096702 4.733888 5.261964 5.505538 2.538131 0.000000 9.925927 5.003363 5.874780 5.344099 7.133838 6.111956 3.439374 4.674432 7.783707 3.936718 7.905801 2.171510 9.070371 7.596504 3.444871 7.397624 9.188483 9.729261 1.095023 2.186802 7.647392 2.531720 8.150816 8.139119 7.833405 4.364098 8.349041 6.719955 7.050528 9.886407 10.764213 0.000000 10.650503 6.212286 6.122986 4.599913 7.563634 5.764294 3.919832 5.393077 8.342592 3.441089 8.326782 3.438309 9.717013 7.043213 2.167912 7.966558 9.719258 10.362916 2.184889 1.095605 7.955728 4.360581 7.741757 7.665925 6.923223 2.526383 8.925607 7.588436 7.310850 10.402392 11.451202 2.512217 0.000000 0.8036793 0.2021273 0.1877661 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10731 NPrTT= 55737 LenC2= 9585 LenP2D= 31533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -900.557779257029 -900.380404717138 0.177374539891 -900.813592525671 -0.433187808533 -900.879751265458 -0.066158739786 -900.938484460115 -0.058733194657 -900.944400480230 -0.005916020115 -900.945224977042 -0.000824496812 -900.945319964461 -0.000094987419 -900.945344555303 -0.000024590842 -900.945372261029 -0.000027705726 -900.945372115916 0.000000145114 -900.945372694703 -0.000000578788 -900.945372793943 -0.000000099240 -900.945372856040 -0.000000062098 -900.945372857803 -0.000000001763 -900.945372857919 -0.000000000116 -900.945372857917 0.000000000002 -900.945372857931 -0.000000000014 -900.945372858 18 8.978127809901e+02 -5.077976557510e+03 1.791385333542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18497630e-01 7.76425643e-01 2.98659758e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 9 8 7 7 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 1 0.026383157 -0.007416948 -0.039393036 0.038457219 -0.042874199 0.009562471 0.005556115 -0.004403442 -0.000811155 -0.023470283 0.006558701 -0.002530449 -0.000833619 0.004895594 0.012576715 0.012254481 0.025374259 0.001658221 0.016493822 -0.002162292 0.004178550 -0.042389441 0.014712756 -0.010833713 -0.001960358 -0.002154844 -0.029454446 -0.005784951 0.015325711 -0.002915497 -0.002426948 0.001969594 0.014872888 -0.004375934 -0.011872970 0.001337873 -0.020536787 0.006902499 0.047742145 0.003736419 -0.010873935 -0.001462617 -0.016272286 0.010483211 -0.004125184 -0.001615144 -0.001253087 -0.008541208 0.002978257 0.000141408 0.006510052 0.016822621 -0.002656867 -0.000210158 -0.001096467 -0.015465432 0.001852741 -0.006586893 0.012957943 -0.002707324 -0.005138213 0.000251719 0.002972077 0.007092157 -0.002817606 0.001316260 0.009157125 0.001715989 -0.003009497 0.006624209 0.001581070 0.005407725 -0.005586813 -0.001419622 -0.000939093 0.002452199 0.005791987 -0.000486284 0.003654062 -0.000698627 -0.001703848 -0.006787732 -0.002384993 -0.001057183 -0.006405365 0.004486556 -0.002703236 0.002828626 -0.000243376 0.004571551 0.006473353 -0.001244649 -0.000908298 -0.003696341 -0.005102881 0.000275939 -0.006000246 0.001896773 -0.001042982 0.047742145 0.012752935 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.965527457983 -900.965620050337 -0.000092592354 -900.965618889337 0.000001161000 -900.965759196293 -0.000140306956 -900.965759435316 -0.000000239023 -900.965759478132 -0.000000042816 -900.965759570887 -0.000000092755 -900.965759589642 -0.000000018755 -900.965759590686 -0.000000001045 -900.965759590835 -0.000000000149 -900.965759590821 0.000000000015 -900.965759591 11 8.965886994786e+02 -5.043200941732e+03 1.774815246744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022710. IVT= 174556 IEndB= 174556 NGot= 939524096 MDV= 610349815 LenX= 610349815 LenY= 610298298 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 -24.280167 -18.745820 -14.071188 -14.004447 -10.015716 -10.000596 -9.998654 -9.968539 -9.956078 -9.943244 -9.930190 -9.930062 -9.929606 -9.927100 -9.923264 -9.919671 -9.919186 -9.916142 -9.909947 -9.901954 -1.108032 -0.966901 -0.913421 -0.852054 -0.798828 -0.784867 -0.724520 -0.718337 -0.705530 -0.689393 -0.663742 -0.641404 -0.610287 -0.586639 -0.565807 -0.558215 -0.550266 -0.512448 -0.506687 -0.470453 -0.465694 -0.449952 -0.439875 -0.430248 -0.415147 -0.412392 -0.404193 -0.394194 -0.391130 -0.386503 -0.381328 -0.372673 -0.367699 -0.367112 -0.358622 -0.355503 -0.338346 -0.337230 -0.330353 -0.325367 -0.322041 -0.317453 -0.314315 -0.264678 -0.248144 -0.239691 -0.232646 -0.222667 -0.219035 -0.210461 -0.082979 -0.074817 -0.061810 -0.051603 -0.019206 0.014568 0.033736 0.068189 0.079471 0.095814 0.099805 0.105616 0.116711 0.117445 0.121877 0.124593 0.127624 0.133209 0.137019 0.139914 0.152857 0.156533 0.157992 0.165176 0.172255 0.182679 0.184348 0.198380 0.199126 0.205525 0.211431 0.222121 0.233091 0.240376 0.243397 0.245278 0.257293 0.263143 0.271262 0.272636 0.278581 0.293873 0.298167 0.302674 0.305130 0.320565 0.326903 0.334145 0.339412 0.347039 0.347609 0.354304 0.355970 0.358230 0.359999 0.368679 0.377447 0.378145 0.382933 0.393858 0.396780 0.401593 0.408387 0.410980 0.419930 0.426807 0.432148 0.442582 0.459036 0.471055 0.475487 0.485510 0.493252 0.502863 0.513543 0.528280 0.528914 0.543630 0.553710 0.561802 0.582653 0.590152 0.600182 0.611478 0.620707 0.629206 0.648775 0.652041 0.674041 0.687683 0.695208 0.713209 0.732988 0.739095 0.759254 0.789050 0.830359 0.850229 0.867949 0.879975 0.891714 0.901115 0.912716 0.915168 0.932069 0.941222 0.964790 0.970676 0.972127 0.998089 1.008246 1.016439 1.018830 1.055600 1.065915 1.096587 1.104394 1.118169 1.129343 1.136195 1.148664 1.156874 1.176880 1.193715 1.207292 1.220704 1.232684 1.286053 1.294243 1.320012 1.429755 1.442600 1.475398 1.537672 1.749332 1.927995 22.259147 22.352156 22.441556 22.498961 22.527446 22.550730 22.566459 22.599730 22.614616 22.625114 22.638906 22.667906 22.670717 22.686740 22.766416 22.768597 31.535316 31.550727 41.578955 52.986154 37.167871 29.116999 22.043991 22.044959 15.955452 15.957315 15.956272 15.955104 15.953855 15.954155 15.955441 15.951777 15.954697 15.954225 15.955900 15.954237 15.955832 15.954142 15.954588 15.955401 3.668476 2.293748 2.135196 1.935458 1.640366 1.643010 1.578988 1.606845 1.703555 1.744620 1.607264 1.550843 1.622520 1.702875 1.706547 1.625174 1.611620 1.447876 1.648953 1.647780 1.418247 1.356439 1.909925 1.377954 1.218262 1.466725 1.680990 1.414377 1.343264 1.398728 1.181039 1.631817 1.314652 1.387276 1.850232 1.767193 1.324869 1.490322 1.561104 1.506286 1.554346 2.306016 1.312463 1.538407 1.371256 1.331741 1.564196 1.879448 2.395420 1.667427 1.724053 1.604277 1.528984 1.605883 1.786722 1.881831 2.437785 1.472437 1.442679 1.759971 1.654710 1.248679 1.319648 1.908224 1.589297 1.380234 1.205014 1.313852 1.223059 1.346639 1.381686 1.227219 1.298724 1.316994 1.302178 1.374362 1.641615 1.668324 1.277042 1.244860 1.231742 1.294373 1.478007 1.414905 1.605025 1.600967 1.606584 1.468305 1.506316 1.621374 1.435073 1.573392 1.669861 1.527419 1.827197 1.406599 1.524906 2.075111 1.701140 1.788439 1.802381 1.754810 1.466535 1.549428 2.146685 1.847632 1.985185 2.118866 1.851829 1.890538 1.569680 2.406855 2.243124 1.858572 2.196756 2.063955 1.880078 2.238501 1.980683 1.951403 1.950106 1.725951 2.505983 2.160796 2.369482 1.982775 2.141055 2.510202 1.730924 2.195252 2.360642 2.171827 3.261649 2.915357 2.449140 2.155739 2.476785 2.398509 2.502732 2.134874 2.280666 2.364352 2.457013 2.422067 2.395871 2.445759 2.784729 2.651095 2.780320 2.653133 3.016181 2.982214 2.937639 3.003316 2.878143 2.890021 2.972905 2.986789 2.965818 2.915736 3.025740 2.860123 2.942325 2.868129 2.922586 2.786244 2.842317 2.722357 2.580611 2.642430 2.889304 2.882191 2.704713 2.894900 2.650286 3.109109 2.642426 2.697788 2.695298 2.744149 3.389342 3.289125 3.319735 4.282589 5.228851 6.422046 57.408453 57.407213 57.408122 57.409312 57.404695 57.409797 57.402350 57.405503 57.391167 57.399863 57.392610 57.396226 57.395197 57.396418 57.385086 57.382658 80.072442 80.068829 105.842068 135.434718 8.965886994786D+02 PT4047.400S Fri Jun 2 12:32:11 2017 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 F O N N 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 H -0.162909 -0.207825 -0.314840 -0.014614 0.436333 0.058181 0.122834 0.106043 0.145222 0.053411 -0.377516 -0.327803 0.177630 -0.757443 -0.362784 -0.828551 -0.197617 -0.393772 -0.242452 -0.212614 0.262222 0.275645 0.238627 0.245500 0.275678 0.262058 0.259578 0.265971 0.238464 0.241664 0.257923 0.238654 0.239102 0.00000 -10.00060 -9.99865 -9.96854 -9.95608 -9.94324 -9.93019 -9.93006 -9.92961 -9.92710 -9.92326 -9.91967 -9.91919 -9.91614 -9.90995 -9.90195 -1.10803 -0.96690 -0.91342 -0.85205 -0.79883 -0.78487 -0.72452 -0.71834 -0.70553 -0.68939 -0.66374 -0.64140 -0.61029 -0.58664 -0.56581 -0.55822 -0.55027 -0.51245 -0.50669 -0.47045 -0.46569 -0.44995 -0.43987 -0.43025 -0.41515 -0.41239 -0.40419 -0.39419 -0.39113 -0.38650 -0.38133 -0.37267 -0.36770 -0.36711 -0.35862 -0.35550 -0.33835 -0.33723 -0.33035 -0.32537 -0.32204 -0.31745 -0.31432 -0.26468 -0.24814 -0.23969 -0.23265 -0.22267 -0.21904 -0.21046 -0.08298 -0.07482 -0.06181 -0.05160 -0.01921 0.01457 0.03374 0.06819 0.07947 0.09581 0.09980 0.10562 0.11671 0.11744 0.12188 0.12459 0.12762 0.13321 0.13702 0.13991 0.15286 0.15653 0.15799 0.16518 0.17225 0.18268 0.18435 0.19838 0.19913 0.20552 0.21143 0.22212 0.23309 0.24038 0.24340 0.24528 0.25729 0.26314 0.27126 0.27264 0.27858 0.29387 0.29817 0.30267 0.30513 0.32057 0.32690 0.33414 0.33941 0.34704 0.34761 0.35430 0.35597 0.35823 0.36000 0.36868 0.37745 0.37814 0.38293 0.39386 0.39678 0.40159 0.40839 0.41098 0.41993 0.42681 0.43215 0.44258 0.45904 0.47105 0.47549 0.48551 0.49325 0.50286 0.51354 0.52828 0.52891 0.54363 0.55371 0.56180 0.58265 0.59015 0.60018 0.61148 0.62071 0.62921 0.64877 0.65204 0.67404 0.68768 0.69521 0.71321 0.73299 0.73910 0.75925 0.78905 0.83036 0.85023 0.86795 0.87998 0.89171 0.90111 0.91272 0.91517 0.93207 0.94122 0.96479 0.97068 0.97213 0.99809 1.00825 1.01644 1.01883 1.05560 1.06592 1.09659 1.10439 1.11817 1.12934 1.13619 1.14866 1.15687 1.17688 1.19371 1.20729 1.22070 1.23268 1.28605 1.29424 1.32001 1.42975 1.44260 1.47540 1.53767 1.74933 1.92799 22.25915 22.35216 22.44156 22.49896 22.52745 22.55073 22.56646 22.59973 22.61462 22.62511 22.63891 22.66791 22.67072 22.68674 22.76642 22.76860 31.53532 31.55073 41.57896 52.98615 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13098 0.86133 1.02565 0.91643 1.31101 1.37970 1.22560 0.44390 0.49895 0.40892 1.13252 0.85916 0.97272 0.86482 1.26978 1.07450 1.03274 0.39431 0.25580 0.38021 1.15924 0.83087 0.81805 0.80425 0.96466 0.97775 1.13227 0.15088 0.07424 0.44420 1.15973 0.83029 0.88527 0.74436 0.94175 1.11242 0.88648 -0.07309 0.25436 0.29654 1.17435 0.81389 0.75784 0.37707 0.79033 0.84543 0.93955 -0.15235 0.17169 -0.12879 1.17450 0.81414 0.78200 0.29821 0.90856 0.84180 0.76591 0.06051 0.06786 0.19306 1.17429 0.81380 0.74942 0.47103 0.89900 0.92300 0.80851 -0.04759 -0.20537 0.24128 1.17451 0.81383 0.78642 0.24800 0.90931 0.83262 0.75337 0.10025 0.08770 0.17337 1.17436 0.81388 0.75535 0.40625 0.89771 0.78287 0.91305 -0.07298 0.20903 -0.05568 1.17438 0.81384 0.76395 0.40446 0.92109 0.87933 0.77942 -0.05036 0.05569 0.21786 1.17436 0.81404 0.75284 0.53396 0.92378 0.78053 0.91875 0.10082 0.24429 0.13476 1.17439 0.81400 0.75532 0.56056 0.92171 0.95061 0.73558 0.02522 0.16806 0.21829 1.17451 0.81383 0.77656 0.36645 0.86726 0.83678 0.78540 -0.00264 0.19205 -0.00589 1.17416 0.81426 0.72566 0.71825 0.92305 0.89129 0.93192 0.18601 0.19484 0.20707 1.17439 0.81401 0.75491 0.54784 0.90833 0.95050 0.75382 0.06757 0.14587 0.23075 1.17415 0.81430 0.72026 0.73965 0.93607 0.93762 0.87146 0.22784 0.22543 0.16157 1.17440 0.81415 0.75473 0.52956 0.91048 0.76609 0.93239 -0.02216 0.22743 0.11092 1.17435 0.81411 0.75087 0.56564 0.94770 0.78568 0.89683 0.14871 0.24061 0.06702 1.17440 0.81414 0.75418 0.54210 0.92766 0.92481 0.75425 0.04857 0.05988 0.24429 1.17444 0.81412 0.75879 0.52814 0.94468 0.91374 0.73792 0.14480 -0.05158 0.24056 0.51322 0.22743 0.50992 0.21789 0.50584 0.24784 0.50627 0.24148 0.50612 0.22545 0.51198 0.22675 0.50800 0.23808 0.50315 0.21835 0.50799 0.26206 0.51428 0.24727 0.50897 0.23265 0.51509 0.25042 0.51521 0.25054 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 F O N N 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 H -0.202476 -0.236539 -0.356388 -0.038105 0.410987 0.093442 0.172637 0.120625 0.176151 0.040350 -0.378114 -0.323736 0.195669 -0.766514 -0.347979 -0.808342 -0.197982 -0.391527 -0.244298 -0.205607 0.259343 0.272188 0.246321 0.252244 0.268435 0.261273 0.253922 0.278503 0.229950 0.238455 0.258375 0.234489 0.234247 0.00000 -1.75910155e-01 8.27026552e-01 4.49676830e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4471 2.1021 1.1430 2.4341 -101.9245 -119.8086 -111.8055 7.8968 8.8254 1.3435 9.2551 -8.6290 -0.6260 7.8968 8.8254 1.3435 -75.6562 -5.8893 16.9952 -10.4564 -17.0341 38.7249 22.9482 -1.1744 -2.6228 -2.4931 -5211.9043 -1140.5901 -681.7485 40.7470 228.0695 56.9879 -59.8742 10.9844 -57.8316 -1140.5152 -1145.7382 -324.5707 -42.7493 -10.9108 5.3552 0 -900.9657596 9.993E-9 3.017E-5 6.8809071,-6.4154857,-0.4654214,5.8710737,6.5614551,0.9988815 C01 [X(C16H13F1N2O1)] -0.1759102 0.8270266 0.4496768 @ -0.000019817 -0.000000193 0.000019918 -0.000040020 0.000076116 0.000003374 0.000011732 0.000089829 0.000027696 -0.000032673 0.000032944 -0.000015283 -0.000039010 -0.000002886 -0.000028530 0.000059603 -0.000117936 -0.000005172 -0.000056528 0.000025257 0.000002597 0.000053565 -0.000122883 -0.000025936 0.000013658 -0.000004117 0.000047722 0.000012038 -0.000014407 0.000010362 -0.000011008 0.000012316 -0.000008932 0.000042844 -0.000002533 0.000002335 0.000008248 0.000001770 -0.000046125 -0.000013146 0.000046040 0.000105409 0.000010667 0.000011901 -0.000004554 -0.000031775 -0.000020276 -0.000017014 0.000018929 -0.000001759 0.000008934 0.000001304 -0.000000518 0.000007110 -0.000000013 -0.000009684 0.000003759 -0.000008376 0.000012982 -0.000000732 0.000007530 -0.000000373 0.000010231 -0.000016460 -0.000005440 0.000000285 0.000002864 -0.000005709 -0.000037557 0.000011030 -0.000006939 -0.000038180 -0.000006746 -0.000007141 -0.000018599 -0.000006466 -0.000000526 -0.000000298 0.000003545 -0.000000673 -0.000005639 0.000010472 0.000006779 -0.000001937 0.000016655 0.000005067 -0.000000475 -0.000006416 0.000006545 0.000000429 0.000001579 0.000000711 -0.000000711 0.000000657 -0.000002028 0.000003050 0.000001538 -0.000002237 0.000002463 255.18240319999984 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000063368 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H13FN2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 255.18240319999984 0 1 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22984.inp" -scrdir="/scratch/" chk=000063368-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 000063368 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 19 16 14 14 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 1 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 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 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 (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| 0.000214 0.000053 0.032714 0.011618 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.020910e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1470.8312154255 226 532 226 70 70 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 33 33 33 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 0 255.18240319999984 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.203441 0.000000 4.901226 2.352101 0.000000 6.976726 4.176049 2.410705 0.000000 3.688725 2.752468 1.457598 3.729130 0.000000 5.770923 3.648241 1.417484 1.324325 2.499537 0.000000 6.887770 2.434989 2.445127 2.485491 3.780324 2.804392 0.000000 5.530464 1.264536 1.441924 2.913804 2.470745 2.505108 1.473244 0.000000 2.420191 3.221725 2.482437 4.629579 1.421018 3.441322 4.563824 3.231763 0.000000 7.476548 3.697846 2.771797 1.407849 4.228870 2.349512 1.431503 2.512626 5.093982 0.000000 4.190144 3.553464 2.468570 4.476873 1.411481 3.269126 4.641031 3.393744 2.478774 5.041941 0.000000 7.832494 2.922481 3.762366 3.773129 4.970848 4.222847 1.419676 2.505214 5.642466 2.472446 5.782408 0.000000 1.413160 4.267992 3.738897 5.913215 2.393731 4.653683 5.887421 4.488585 1.411674 6.446323 2.777105 6.919282 0.000000 5.631776 4.859508 2.509246 2.443377 2.872764 1.509854 4.313822 3.860176 3.636689 3.739989 3.348254 5.732528 4.560211 0.000000 8.849321 4.892009 4.194104 2.434044 5.650835 3.637329 2.461576 3.809808 6.489568 1.422508 6.422474 2.840881 7.855637 4.876539 0.000000 2.871961 3.390565 2.949323 4.674472 2.574646 3.745902 4.447682 3.363232 1.511723 4.975212 3.875343 5.394264 2.555814 4.137733 6.250011 0.000000 3.695547 4.547185 3.766875 5.822368 2.444213 4.562219 5.969700 4.633543 2.871954 6.428850 1.411424 7.051090 2.415609 4.372094 7.820625 4.383064 0.000000 2.408911 4.861169 4.276685 6.449190 2.819302 5.145900 6.514357 5.095915 2.492423 7.046762 2.443370 7.563542 1.403981 4.904773 8.467948 3.871712 1.411914 0.000000 9.135147 4.324546 4.888703 4.249241 6.208001 5.036971 2.444776 3.791499 6.911415 2.841739 7.000736 1.404356 8.230608 6.512842 2.457217 6.573441 8.321266 8.884315 0.000000 9.585495 5.136115 5.057205 3.721785 6.488789 4.797704 2.824245 4.297487 7.270509 2.448893 7.270876 2.449434 8.637691 6.148883 1.404560 6.939148 8.655087 9.280380 1.424324 0.000000 5.284356 3.798618 2.666883 4.274867 2.168273 3.244264 4.511106 3.485819 3.458196 4.804859 1.094549 5.624683 3.871295 3.419157 6.095630 4.741294 2.184046 3.440619 6.743149 6.941147 0.000000 7.657464 2.597776 4.111002 4.646252 5.090258 4.866140 2.164547 2.691975 5.641312 3.451888 5.862544 1.094903 6.812570 6.352178 3.935433 5.408361 7.012123 7.445945 2.189325 3.455143 5.786713 0.000000 4.818704 5.004693 2.788120 3.215251 2.770939 2.175873 4.816115 4.162910 3.099523 4.413118 3.427942 6.214467 3.917913 1.104743 5.599394 3.506213 4.209464 4.428809 7.087601 6.821355 3.821605 6.735308 0.000000 5.734108 5.133554 2.873316 3.152900 2.909550 2.176606 4.837201 4.248122 3.861439 4.373371 2.883323 6.235842 4.540766 1.104564 5.523710 4.704379 3.803932 4.558580 7.071341 6.763536 2.786752 6.787173 1.774794 0.000000 6.589582 5.727726 3.402154 2.492288 3.952927 2.122274 4.780179 4.622268 4.661334 3.897875 4.410259 6.162319 5.595476 1.099144 4.781427 4.980831 5.420153 5.956317 6.738580 6.146413 4.364345 6.913929 1.800828 1.793926 0.000000 9.419379 5.832201 4.797099 2.625406 6.224118 3.944906 3.442611 4.674461 7.075492 2.164274 6.946289 3.934681 8.423724 4.931173 1.094058 6.850195 8.336281 9.009766 3.460491 2.189544 6.580839 5.029001 5.705044 5.593850 4.592377 0.000000 2.425062 4.383751 4.013367 5.646575 3.469494 4.712420 5.514361 4.454621 2.167730 6.005358 4.641542 6.407055 2.677133 4.888053 7.238779 1.100601 4.883735 4.078068 7.560513 7.924172 5.598696 6.373653 4.079226 5.442305 5.678322 7.794510 0.000000 3.455498 2.782618 3.125289 4.888013 2.978129 4.126458 4.079772 3.034189 2.153164 4.870784 4.268068 4.783702 3.170483 4.837880 6.083448 1.105924 4.853439 4.417283 6.001213 6.561104 5.048036 4.635471 4.381231 5.403194 5.676190 6.820458 1.787215 0.000000 3.782392 3.685270 2.745016 3.931995 2.820279 3.156554 4.082678 3.285153 2.175309 4.335103 4.193360 5.129564 3.374330 3.550868 5.533173 1.104512 4.918026 4.597186 6.160383 6.329068 4.913697 5.354813 2.949521 4.325790 4.231985 6.026857 1.792739 1.780263 0.000000 4.580451 5.373490 4.644664 6.556893 3.437073 5.346058 6.750368 5.473971 3.966016 7.176568 2.177809 7.796677 3.412400 5.073474 8.527952 5.476974 1.094107 2.175393 9.037586 9.358866 2.521538 7.747132 5.020026 4.322431 6.057136 9.012359 5.957832 5.922574 5.995692 0.000000 2.618752 5.838611 5.369933 7.525415 3.912396 6.214927 7.590357 6.158447 3.465833 8.140303 3.448086 8.605448 2.166527 5.873840 9.561524 4.722065 2.197222 1.093646 9.942105 10.366846 4.365590 8.433252 5.337716 5.472499 6.892004 10.096702 4.733888 5.261964 5.505537 2.538131 0.000000 9.925926 5.003363 5.874780 5.344100 7.133839 6.111956 3.439375 4.674432 7.783707 3.936718 7.905801 2.171510 9.070371 7.596504 3.444871 7.397624 9.188483 9.729261 1.095023 2.186802 7.647392 2.531719 8.150817 8.139119 7.833406 4.364098 8.349041 6.719956 7.050528 9.886407 10.764213 0.000000 10.650503 6.212286 6.122986 4.599914 7.563634 5.764294 3.919833 5.393077 8.342593 3.441090 8.326783 3.438308 9.717013 7.043213 2.167912 7.966559 9.719259 10.362916 2.184889 1.095605 7.955729 4.360581 7.741758 7.665925 6.923223 2.526383 8.925608 7.588436 7.310850 10.402393 11.451203 2.512218 0.000000 C16H13FN2O 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 0 255.18240319999984 AuxInfo=1/0/N:16,14,19,20,17,12,18,15,11,9,6,7,13,10,5,8,1,4,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.1/rA:33FO1NN2C3C3C3C3C3C3C3C3C3CC3CC3C3C3C3HHHHHHHHHHHHH/rB:;;;s3;s3s4;;s2s3s7;s5;s4s7;s5;s7;s1s9;s6;s10;s9;s11;s13s17;s12;s15s19;s11;s12;s14;s14;s14;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8036793 0.2021273 0.1877661 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= 10731 NPrTT= 55737 LenC2= 9585 LenP2D= 31533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.24D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -900.600108333348 -900.356694365323 0.243413968024 -900.840092848504 -0.483398483181 -900.901519203828 -0.061426355323 -900.954146449407 -0.052627245579 -900.964226022569 -0.010079573162 -900.965651887284 -0.001425864715 -900.965778621346 -0.000126734063 -900.965807165876 -0.000028544529 -900.965835339193 -0.000028173317 -900.965834836499 0.000000502694 -900.965835683284 -0.000000846785 -900.965835723422 -0.000000040138 -900.965835780965 -0.000000057543 -900.965835783661 -0.000000002696 -900.965835783796 -0.000000000135 -900.965835783804 -0.000000000008 -900.965835783810 -0.000000000006 -900.965835784 18 8.965882299350e+02 -5.043199985714e+03 1.774814704570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023082. IVT= 174928 IEndB= 174928 NGot= 939524096 MDV= 610349443 LenX= 610349443 LenY= 610297926 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= 25651 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334858050. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 6.21D+02 1.51D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.38D+02 1.89D+00. 99 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 6.02D-01 7.17D-02. 99 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 3.43D-04 2.53D-03. 79 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 9.70D-08 2.27D-05. 16 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 8.34D-12 2.49D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 1.96D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 494 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.509 7.669 162.995 12.579 -1.258 128.731 517.508 -12.819 355.209 29.190 -11.635 247.142 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2770.700S Fri Jun 2 12:43:58 2017 -24.28016 -18.74583 -14.07120 -14.00446 -10.01572 -10.00061 -9.99866 -9.96855 -9.95609 -9.94325 -9.93019 -9.93007 -9.92961 -9.92710 -9.92327 -9.91968 -9.91919 -9.91615 -9.90995 -9.90196 -1.10803 -0.96691 -0.91343 -0.85206 -0.79883 -0.78488 -0.72452 -0.71834 -0.70553 -0.68939 -0.66375 -0.64140 -0.61029 -0.58664 -0.56581 -0.55822 -0.55027 -0.51246 -0.50669 -0.47046 -0.46570 -0.44996 -0.43988 -0.43025 -0.41515 -0.41240 -0.40420 -0.39420 -0.39113 -0.38650 -0.38133 -0.37267 -0.36770 -0.36711 -0.35863 -0.35550 -0.33835 -0.33723 -0.33036 -0.32537 -0.32205 -0.31745 -0.31432 -0.26468 -0.24815 -0.23969 -0.23264 -0.22268 -0.21904 -0.21047 -0.08299 -0.07482 -0.06181 -0.05161 -0.01921 0.01456 0.03372 0.06818 0.07946 0.09579 0.09980 0.10561 0.11668 0.11744 0.12185 0.12459 0.12762 0.13320 0.13701 0.13991 0.15285 0.15651 0.15799 0.16517 0.17225 0.18266 0.18435 0.19837 0.19912 0.20551 0.21142 0.22210 0.23308 0.24037 0.24339 0.24526 0.25728 0.26310 0.27124 0.27263 0.27857 0.29381 0.29812 0.30258 0.30510 0.32055 0.32690 0.33413 0.33941 0.34704 0.34759 0.35428 0.35596 0.35823 0.35998 0.36867 0.37740 0.37812 0.38288 0.39384 0.39672 0.40159 0.40836 0.41095 0.41989 0.42681 0.43210 0.44256 0.45903 0.47099 0.47544 0.48551 0.49325 0.50284 0.51353 0.52827 0.52892 0.54361 0.55367 0.56179 0.58262 0.59014 0.60018 0.61147 0.62070 0.62923 0.64877 0.65202 0.67404 0.68770 0.69521 0.71320 0.73299 0.73909 0.75927 0.78907 0.83035 0.85022 0.86795 0.87997 0.89170 0.90111 0.91271 0.91516 0.93206 0.94119 0.96478 0.97067 0.97211 0.99810 1.00824 1.01643 1.01882 1.05559 1.06589 1.09659 1.10440 1.11816 1.12934 1.13618 1.14866 1.15687 1.17687 1.19372 1.20727 1.22070 1.23268 1.28603 1.29423 1.32000 1.42975 1.44258 1.47539 1.53765 1.74932 1.92799 22.25914 22.35215 22.44154 22.49895 22.52744 22.55072 22.56645 22.59972 22.61461 22.62511 22.63890 22.66790 22.67071 22.68673 22.76641 22.76859 31.53531 31.55072 41.57895 52.98616 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 F O N N 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 H -0.202457 -0.236449 -0.356102 -0.037934 0.410606 0.093118 0.172708 0.120419 0.176191 0.040099 -0.377939 -0.323708 0.195632 -0.766466 -0.347868 -0.808189 -0.197939 -0.391562 -0.244282 -0.205596 0.259328 0.272179 0.246327 0.252254 0.268436 0.261261 0.253898 0.278512 0.229940 0.238453 0.258394 0.234483 0.234254 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 F O N N C C C C C C C C C C C C C C C C -0.202457 -0.236449 -0.356102 -0.037934 0.410606 0.093118 0.172708 0.120419 0.176191 0.040099 -0.118612 -0.051529 0.195632 0.000550 -0.086607 -0.045839 0.040514 -0.133168 -0.009799 0.028658 0.00000 -1.86552782e-01 9.23142779e-01 1.73594993e-01 2.84508791e+02 7.66899031e+00 1.62994567e+02 1.25787420e+01 -1.25837349e+00 1.28730643e+02 -0.0007 -0.0004 0.0002 4.2443 6.4514 8.4570 35.1348 38.7581 63.1842 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 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 35.1057 38.6765 63.1829 102.0841 119.7597 126.4555 149.1939 154.5034 174.3953 217.4210 245.8148 268.6577 296.5133 298.2696 311.2620 341.9388 358.0369 433.7428 444.5465 476.0870 504.6288 508.6277 525.2682 539.7163 550.2753 562.1703 615.9950 627.8093 634.9976 654.6278 693.3140 710.3274 760.9236 784.1512 791.7672 798.2401 816.2431 848.2307 881.1241 897.8795 900.3794 968.6432 979.9026 988.8953 1003.3309 1005.7202 1023.3178 1044.1339 1046.5910 1060.5466 1069.3384 1096.5317 1110.6555 1164.2490 1169.1389 1198.2106 1218.6431 1228.0354 1236.8957 1257.2798 1292.7223 1310.5757 1377.1347 1391.4655 1397.0711 1401.6586 1442.1544 1446.7267 1455.5319 1457.5077 1463.4245 1465.1443 1475.0723 1479.7145 1561.1646 1563.6767 1589.0958 1612.3741 1620.9786 1623.5993 2990.6012 2996.5972 3069.1007 3075.3329 3116.1058 3134.2232 3135.4583 3146.5165 3149.8793 3163.8062 3164.8107 3174.4321 3182.5367 6.2614 5.3440 5.4188 3.5398 1.0354 5.9580 3.9596 1.9128 1.6105 5.4496 4.3726 4.5254 3.9134 4.3641 3.9348 5.5240 5.8359 3.6352 6.0473 5.3720 4.7306 3.7715 4.4649 7.5433 4.7731 6.4820 5.6716 4.8563 4.8900 6.0082 4.4610 2.5840 4.3412 1.5055 1.7279 3.4756 5.3166 4.9597 2.8971 1.5154 1.5740 1.3402 1.3745 3.0397 1.3318 2.1245 2.0199 1.5070 1.5452 2.1191 2.1561 2.6141 2.1646 1.1348 1.3343 2.8607 2.2910 2.0683 3.1121 3.1913 2.0927 4.3350 8.2379 9.5839 1.2423 1.2361 1.9847 1.4266 1.9676 2.6224 1.1105 1.4977 1.7209 1.1713 6.7239 7.1037 6.8707 8.5111 8.1034 8.0958 1.0384 1.0383 1.0970 1.0969 1.0983 1.0989 1.0862 1.0878 1.0901 1.0932 1.0956 1.0998 1.0989 0.0045 0.0047 0.0127 0.0217 0.0087 0.0561 0.0519 0.0269 0.0289 0.1518 0.1557 0.1924 0.2027 0.2287 0.2246 0.3805 0.4408 0.4029 0.7041 0.7174 0.7098 0.5749 0.7258 1.2946 0.8516 1.2070 1.2680 1.1277 1.1617 1.5170 1.2634 0.7682 1.4810 0.5454 0.6382 1.3048 2.0870 2.1025 1.3252 0.7198 0.7518 0.7409 0.7776 1.7514 0.7899 1.2661 1.2462 0.9680 0.9972 1.4043 1.4526 1.8519 1.5732 0.9063 1.0746 2.4198 2.0046 1.8377 2.8052 2.9722 2.0605 4.3870 9.2049 10.9330 1.4286 1.4308 2.4321 1.7592 2.4560 3.2823 1.4012 1.8942 2.2061 1.5110 9.6553 10.2336 10.2224 13.0366 12.5450 12.5739 5.4721 5.4933 6.0880 6.1123 6.2834 6.3601 6.2916 6.3452 6.3722 6.4470 6.4652 6.5299 6.5577 0.4430 0.4648 0.0889 3.9839 0.7670 2.1439 3.1899 0.8006 0.1164 0.6006 0.1666 3.7475 2.5538 2.0287 5.9322 3.2531 0.6571 0.1762 0.1318 9.5620 0.5588 1.0286 0.1850 0.7636 0.2554 5.9716 1.7874 6.8191 4.3566 11.4169 14.2028 19.3818 18.0048 78.5667 45.1295 1.6405 21.0674 4.4500 8.1398 0.8490 3.7475 0.2244 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