Gaussian 09 GINC-KIMIK2025 CBGUSER 000174121 EM64L-G09RevD.01 23-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 277.1665031999998 0 1 AuxInfo=1/0/N:10,11,8,9,17,13,20,16,19,15,14,12,18,21,1,6,7,5,2,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35FO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s12;s7s13;s1s12;s14;s15s16;s2s16;s18;s7s19;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s6;s13;s17;s7;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32229.inp" -scrdir="/scratch/" chk=000174121.chk nprocshared=4 mem=7500MB #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 000174121 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 19 16 16 16 14 14 14 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 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1 0 0 0 2 2 2 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 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 15 18 21 35 21 8 9 12 10 11 30 14 20 33 10 22 23 11 24 25 26 27 28 29 13 15 14 31 16 17 17 18 32 19 20 21 34 1.3408 1.2247 1.35 0.9809 1.219 1.4693 1.467 1.3994 1.4621 1.4618 1.0196 1.3997 1.3673 1.0111 1.5282 1.0978 1.0952 1.5285 1.0971 1.0976 1.0973 1.0955 1.0955 1.0974 1.3962 1.3952 1.3984 1.0871 1.4078 1.3946 1.3973 1.4896 1.086 1.4922 1.3395 1.4628 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 9 10 10 11 14 14 20 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 8 8 26 6 6 6 9 9 28 5 5 13 12 12 14 7 7 13 1 1 12 14 14 17 15 15 16 2 2 16 18 18 20 7 7 19 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 9 12 12 11 30 30 20 33 33 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 13 15 15 14 31 31 13 16 16 12 17 17 17 18 18 16 32 32 16 19 19 20 21 21 19 34 34 4 19 19 112.0696 115.6872 118.0625 119.7255 110.1243 109.2518 109.2658 121.1112 120.0636 118.8251 110.498 108.94 112.3014 109.9644 108.2101 106.8517 110.5283 110.7385 109.8762 108.0757 109.4624 108.1017 111.3947 109.9354 109.0219 110.1643 109.1796 107.0344 111.4481 109.1027 109.8608 109.1861 110.1378 106.9927 119.761 119.9971 120.2419 120.2583 121.3166 118.4192 121.1549 119.8116 119.0335 120.3634 119.4078 120.2287 120.7274 119.0148 120.2578 119.5103 119.09 121.3998 121.2632 121.5004 117.2365 118.0097 123.5691 118.4212 124.8162 112.2076 122.9759 125.7237 109.6842 124.592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 35 35 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 30 30 30 10 10 10 30 30 30 20 20 33 33 14 14 33 33 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 15 15 5 5 13 13 12 12 31 31 7 7 13 13 1 1 12 12 14 14 18 18 14 14 17 17 2 2 16 16 18 18 21 21 18 18 20 20 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 19 10 22 23 10 22 23 11 24 25 11 24 25 13 15 13 15 8 26 27 8 26 27 9 28 29 9 28 29 13 16 13 16 19 34 19 34 6 26 27 6 26 27 6 26 27 6 28 29 6 28 29 6 28 29 14 31 14 31 1 17 1 17 7 16 7 16 17 18 17 18 16 32 16 32 15 32 15 32 2 19 2 19 20 21 20 21 7 34 7 34 3 4 3 4 0.0256 -179.9913 49.2216 -71.6869 170.1478 -159.1425 79.9491 -38.2162 -49.1651 -168.9039 71.7448 159.6997 39.9609 -79.3904 -119.9968 59.9762 30.4655 -149.5614 59.5562 -62.8503 -179.8933 179.5691 57.1626 -59.8804 -59.5128 179.8415 62.8445 -179.5173 59.837 -57.1599 -179.995 0.0023 -0.0959 179.9014 -0.0134 179.7816 -179.9137 -0.1188 -53.3925 68.8821 -173.8503 66.9043 -170.8211 -53.5535 -176.7236 -54.449 62.8186 53.3277 173.9245 -68.8701 174.6571 -64.7462 52.4593 -67.8281 52.7687 169.9742 179.9791 0.8833 0.0061 -179.0897 0.0436 -179.969 -179.9834 0.004 179.9754 -0.0219 -0.9029 179.0998 -179.9692 0.0323 0.0281 -179.9704 179.9896 -0.0156 0.0021 179.9968 -0.0183 179.9871 179.9802 -0.0144 179.9407 -0.0549 -0.0578 179.9466 -179.9509 0.0539 0.0447 -179.9506 -0.0116 -179.7853 179.9839 0.2102 30.0157 -150.001 -149.9795 30.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 10024 LenP2D= 32412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.36D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00646 0.00748 0.00987 0.01071 0.01157 0.01545 0.01694 0.01804 0.01871 0.01898 0.01972 0.01987 0.02078 0.02133 0.02143 0.02157 0.02225 0.02254 0.02379 0.02501 0.02753 0.02962 0.04323 0.04390 0.04788 0.04945 0.05533 0.05548 0.05823 0.06253 0.06327 0.07389 0.08667 0.08763 0.08927 0.09064 0.09141 0.09576 0.11926 0.12786 0.14997 0.15773 0.15965 0.16014 0.16112 0.16168 0.16556 0.22118 0.22400 0.22498 0.22731 0.23514 0.24101 0.24442 0.24644 0.24974 0.25011 0.25054 0.26003 0.28194 0.29379 0.29724 0.30769 0.32396 0.33218 0.33806 0.33924 0.33942 0.33972 0.33974 0.34133 0.34190 0.34246 0.34740 0.35161 0.35278 0.35416 0.36354 0.36626 0.39425 0.40660 0.41979 0.43208 0.43960 0.44329 0.44849 0.45077 0.45796 0.47500 0.49571 0.50190 0.51594 0.52381 0.55355 0.56355 0.58227 0.90275 0.94921 RFO step: Lambda=-3.32837506D-07. 1 2 3 0.00154298 0.00000214 0.00000000 0.00000145 0.00000105 0.00000105 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67701 2.40516 2.62648 1.88482 2.39185 2.81972 2.79806 2.64873 2.79406 2.78777 1.94063 2.66418 2.58684 1.92959 2.90628 2.10161 2.07504 2.91517 2.08655 2.10490 2.11110 2.08751 2.08846 2.11323 2.68877 2.72107 2.67321 2.06824 2.68883 2.62019 2.68215 2.82652 2.06857 2.80605 2.63456 2.80450 2.06817 1.87827 1.97571 2.10476 2.08142 1.94425 1.97570 1.97330 2.12793 2.07247 2.08278 1.93146 1.90111 1.91449 1.89618 1.91992 1.90022 1.92347 1.90321 1.93924 1.89554 1.90153 1.90018 1.90143 1.96977 1.90697 1.89317 1.90021 1.89121 1.91179 1.90964 1.96944 1.89868 1.88391 1.88903 2.13718 2.13386 2.01109 2.11633 2.08484 2.08138 2.09915 2.05449 2.12939 2.06786 2.05207 2.16244 2.04624 2.14693 2.08996 2.10053 2.11465 2.06758 2.10178 2.19219 1.98921 2.09665 2.19898 1.98755 2.15110 2.05083 2.08125 2.11209 2.00466 2.16643 0.00070 -3.14119 0.94155 -1.14190 3.06305 -2.71337 1.48636 -0.59188 -0.93459 -3.01375 1.17492 2.71282 0.63366 -1.46085 -2.37870 0.81479 0.21912 -2.87057 1.06137 -1.04254 3.13537 -2.97503 1.20425 -0.90103 -1.06482 3.13849 1.03433 2.97030 0.89042 -1.21373 3.12547 0.00256 -0.01495 -3.13787 0.00433 -3.13760 -3.13844 0.00281 -0.97450 1.17588 -3.05272 1.11192 -3.02088 -0.96629 -3.09279 -0.94241 1.11217 0.97548 3.06211 -1.17508 3.05931 -1.13724 0.90875 -1.15646 0.93017 2.97617 -3.09608 0.08426 -0.00299 -3.10584 0.01863 3.11562 -3.07455 0.02243 -3.14031 -0.01821 -0.03738 3.08471 -3.14014 -0.00957 0.02047 -3.13214 3.07686 -0.03258 -0.02049 -3.12993 -0.00157 3.10872 -3.13252 -0.02223 -3.13616 0.00933 -0.00585 3.13964 -3.13988 -0.00141 -0.00243 3.13605 -0.00417 3.13777 3.14018 -0.00106 0.00489 -3.13700 -3.13965 0.00164 0.00010 -0.00002 0.00001 -0.00002 -0.00016 0.00017 0.00007 -0.00008 0.00010 0.00011 0.00003 0.00004 -0.00004 -0.00001 -0.00006 -0.00002 0.00000 -0.00007 0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00006 -0.00006 0.00004 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00002 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00004 0.00005 -0.00007 0.00004 0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00023 0.00009 0.00011 0.00000 -0.00006 0.00030 0.00013 -0.00008 0.00022 0.00026 0.00007 0.00010 -0.00012 -0.00004 -0.00004 -0.00015 -0.00011 -0.00009 -0.00008 -0.00016 -0.00027 -0.00008 -0.00012 -0.00028 -0.00018 0.00006 -0.00001 -0.00005 -0.00021 -0.00020 0.00015 -0.00027 -0.00005 -0.00020 -0.00006 -0.00019 -0.00008 -0.00003 -0.00030 -0.00042 -0.00016 -0.00032 -0.00047 -0.00041 -0.00011 -0.00004 0.00014 -0.00004 -0.00014 0.00011 -0.00010 0.00004 0.00015 -0.00003 0.00012 -0.00027 -0.00004 0.00005 0.00017 -0.00004 -0.00021 -0.00010 0.00016 -0.00002 0.00020 -0.00006 -0.00009 -0.00023 0.00010 0.00007 0.00022 0.00010 -0.00001 -0.00011 0.00006 0.00021 -0.00029 -0.00017 0.00015 0.00003 -0.00003 -0.00008 0.00011 -0.00002 -0.00019 0.00021 -0.00008 0.00034 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0.00032 0.00035 0.00011 0.00002 0.00003 0.00000 -0.00020 0.00003 0.00004 -0.00023 0.00007 0.00003 0.00006 0.00006 0.00006 0.00007 -0.00004 -0.00007 0.00013 0.00004 0.00000 0.00008 -0.00004 0.00008 0.00000 0.00016 0.00000 0.00002 0.00006 0.00000 -0.00015 -0.00023 -0.00032 -0.00031 -0.00030 -0.00033 0.00002 -0.00005 0.00002 0.00002 -0.00002 -0.00018 0.00008 0.00000 0.00010 0.00004 -0.00016 0.00007 -0.00002 0.00008 -0.00002 0.00007 -0.00010 0.00018 -0.00003 -0.00005 -0.00007 0.00018 0.00013 -0.00007 -0.00009 -0.00010 -0.00005 0.00003 -0.00007 0.00004 -0.00011 0.00016 -0.00005 0.00000 -0.00006 0.00006 -0.00002 -0.00004 0.00007 0.00001 0.00003 -0.00004 -0.00008 -0.00005 0.00013 0.00015 -0.00020 0.00005 -0.00016 -0.00009 0.00024 0.00011 -0.00012 0.00001 0.00010 -0.00015 0.00006 -0.00017 -0.00078 0.00004 -0.00005 -0.00005 -0.00140 -0.00150 -0.00150 0.00006 0.00016 0.00024 0.00146 0.00155 0.00164 0.00078 0.00069 -0.00070 -0.00079 0.00004 0.00010 0.00013 -0.00094 -0.00088 -0.00085 0.00001 -0.00006 -0.00003 0.00097 0.00090 0.00093 0.00011 0.00015 -0.00014 -0.00010 -0.00026 -0.00030 -0.00001 -0.00005 -0.00026 -0.00036 -0.00049 -0.00023 -0.00033 -0.00045 -0.00006 -0.00016 -0.00029 0.00011 0.00032 0.00015 -0.00007 0.00013 -0.00003 -0.00005 0.00015 -0.00002 -0.00010 -0.00033 -0.00002 -0.00025 -0.00019 0.00013 -0.00028 0.00005 -0.00004 -0.00008 0.00020 0.00016 0.00011 0.00009 0.00014 0.00013 0.00034 0.00010 0.00002 -0.00023 -0.00011 0.00012 -0.00010 0.00013 -0.00021 -0.00022 -0.00022 -0.00023 0.00011 0.00033 0.00011 0.00033 0.00012 0.00016 -0.00008 -0.00004 -0.00058 -0.00122 -0.00037 -0.00101 0.00026 0.00007 0.00010 -0.00003 -0.00017 0.00066 0.00029 -0.00001 0.00054 0.00061 0.00018 0.00011 -0.00009 -0.00004 -0.00024 -0.00012 -0.00007 -0.00031 -0.00001 -0.00014 -0.00021 -0.00003 -0.00006 -0.00021 -0.00022 -0.00001 0.00012 -0.00002 -0.00021 -0.00012 0.00011 -0.00019 -0.00005 -0.00004 -0.00005 -0.00017 -0.00002 -0.00003 -0.00045 -0.00065 -0.00048 -0.00064 -0.00077 -0.00075 -0.00008 -0.00009 0.00017 -0.00002 -0.00017 -0.00007 -0.00003 0.00004 0.00024 0.00002 -0.00004 -0.00020 -0.00006 0.00014 0.00015 0.00003 -0.00030 0.00008 0.00013 -0.00006 0.00013 0.00012 0.00004 -0.00029 0.00001 -0.00003 0.00017 0.00013 -0.00008 -0.00006 -0.00004 0.00038 -0.00035 -0.00017 0.00009 0.00008 -0.00005 -0.00011 0.00018 -0.00001 -0.00016 0.00017 -0.00015 0.00029 -0.00013 -0.00003 -0.00024 0.00028 -0.00024 0.00005 0.00019 0.00011 -0.00011 0.00000 -0.00006 -0.00004 0.00009 -0.00026 -0.00057 0.00032 0.00047 0.00031 -0.00288 -0.00273 -0.00288 -0.00028 -0.00019 -0.00023 0.00293 0.00302 0.00298 0.00078 0.00102 -0.00260 -0.00237 0.00031 0.00032 0.00030 -0.00192 -0.00191 -0.00193 -0.00030 -0.00041 -0.00045 0.00193 0.00183 0.00179 0.00047 0.00035 -0.00010 -0.00022 -0.00032 -0.00019 0.00025 0.00038 -0.00065 -0.00092 -0.00073 -0.00088 -0.00115 -0.00096 -0.00058 -0.00085 -0.00065 0.00063 0.00075 0.00094 0.00055 0.00067 0.00086 0.00078 0.00090 0.00109 -0.00005 0.00029 -0.00028 0.00007 -0.00030 0.00006 -0.00009 0.00028 -0.00004 0.00009 -0.00037 -0.00024 0.00024 0.00025 0.00012 0.00013 0.00028 -0.00004 -0.00008 -0.00040 -0.00013 0.00019 -0.00013 0.00019 -0.00038 -0.00080 -0.00038 -0.00079 0.00037 0.00047 0.00081 0.00091 -0.00031 -0.00044 -0.00040 -0.00053 0.00060 0.00028 0.00070 0.00038 2.67727 2.40523 2.62658 1.88478 2.39167 2.82038 2.79835 2.64871 2.79460 2.78839 1.94081 2.66429 2.58675 1.92955 2.90604 2.10148 2.07497 2.91485 2.08655 2.10476 2.11090 2.08748 2.08840 2.11301 2.68854 2.72106 2.67333 2.06823 2.68863 2.62007 2.68226 2.82633 2.06852 2.80600 2.63451 2.80434 2.06815 1.87825 1.97526 2.10412 2.08094 1.94361 1.97493 1.97255 2.12785 2.07238 2.08295 1.93144 1.90095 1.91442 1.89615 1.91996 1.90046 1.92349 1.90317 1.93904 1.89549 1.90167 1.90034 1.90146 1.96947 1.90704 1.89330 1.90015 1.89135 1.91191 1.90968 1.96915 1.89868 1.88388 1.88920 2.13730 2.13378 2.01103 2.11629 2.08521 2.08103 2.09898 2.05458 2.12947 2.06781 2.05195 2.16262 2.04623 2.14677 2.09012 2.10038 2.11494 2.06744 2.10175 2.19194 1.98949 2.09642 2.19903 1.98773 2.15121 2.05072 2.08125 2.11203 2.00462 2.16653 0.00044 3.14143 0.94187 -1.14144 3.06336 -2.71625 1.48363 -0.59476 -0.93486 -3.01394 1.17470 2.71575 0.63668 -1.45787 -2.37792 0.81580 0.21652 -2.87294 1.06168 -1.04222 3.13567 -2.97695 1.20234 -0.90296 -1.06513 3.13808 1.03388 2.97224 0.89225 -1.21194 3.12594 0.00290 -0.01505 -3.13809 0.00401 -3.13779 -3.13818 0.00320 -0.97515 1.17496 -3.05345 1.11104 -3.02203 -0.96725 -3.09337 -0.94326 1.11152 0.97611 3.06286 -1.17414 3.05987 -1.13657 0.90961 -1.15568 0.93107 2.97725 -3.09613 0.08455 -0.00327 -3.10577 0.01833 3.11568 -3.07464 0.02271 -3.14035 -0.01812 -0.03775 3.08447 -3.13990 -0.00932 0.02059 -3.13202 3.07715 -0.03262 -0.02057 -3.13034 -0.00170 3.10892 -3.13265 -0.02203 -3.13654 0.00854 -0.00623 3.13885 -3.13951 -0.00094 -0.00161 3.13696 -0.00448 3.13733 3.13979 -0.00159 0.00549 -3.13672 -3.13895 0.00201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000029 0.006094 0.001543 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.500193e-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 R36 R37 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 18 19 19 20 15 18 21 35 21 8 9 12 10 11 30 14 20 33 10 22 23 11 24 25 26 27 28 29 13 15 14 31 16 17 17 18 32 19 20 21 34 1.4166 1.2728 1.3899 0.9974 1.2657 1.4921 1.4807 1.4016 1.4786 1.4752 1.0269 1.4098 1.3689 1.0211 1.5379 1.1121 1.0981 1.5426 1.1042 1.1139 1.1171 1.1047 1.1052 1.1183 1.4228 1.4399 1.4146 1.0945 1.4229 1.3865 1.4193 1.4957 1.0946 1.4849 1.3941 1.4841 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 21 8 8 9 10 10 11 14 14 20 5 5 5 10 10 22 5 5 5 11 11 24 6 6 6 8 8 26 6 6 6 9 9 28 5 5 13 12 12 14 7 7 13 1 1 12 14 14 17 15 15 16 2 2 16 18 18 20 7 7 19 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 35 9 12 12 11 30 30 20 33 33 10 22 23 22 23 23 11 24 25 24 25 25 8 26 27 26 27 27 9 28 29 28 29 29 13 15 15 14 31 31 13 16 16 12 17 17 17 18 18 16 32 32 16 19 19 20 21 21 19 34 34 4 19 19 107.6171 113.1999 120.5941 119.2564 111.3973 113.1991 113.0617 121.9215 118.7439 119.3346 110.6643 108.9257 109.6921 108.6429 110.0032 108.8745 110.2068 109.0462 111.1105 108.6066 108.9498 108.8725 108.9439 112.8596 109.2612 108.4707 108.8743 108.3586 109.5375 109.4144 112.8408 108.7861 107.9401 108.2334 122.4512 122.2612 115.2268 121.2567 119.4524 119.2543 120.2722 117.7138 122.0049 118.4798 117.5747 123.8986 117.2412 123.0102 119.7456 120.3515 121.1602 118.4633 120.4232 125.603 113.9734 120.1294 125.9923 113.878 123.249 117.5041 119.2468 121.0139 114.8585 124.1276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 35 35 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 30 30 30 10 10 10 30 30 30 20 20 33 33 14 14 33 33 5 5 5 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 15 15 5 5 13 13 12 12 31 31 7 7 13 13 1 1 12 12 14 14 18 18 14 14 17 17 2 2 16 16 18 18 21 21 18 18 20 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 21 21 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 19 10 22 23 10 22 23 11 24 25 11 24 25 13 15 13 15 8 26 27 8 26 27 9 28 29 9 28 29 13 16 13 16 19 34 19 34 6 26 27 6 26 27 6 26 27 6 28 29 6 28 29 6 28 29 14 31 14 31 1 17 1 17 7 16 7 16 17 18 17 18 16 32 16 32 15 32 15 32 2 19 2 19 20 21 20 21 7 34 7 34 3 4 3 0.04 180.0233 53.9467 -65.4263 175.4996 -155.4649 85.1621 -33.912 -53.5479 -172.6752 67.3181 155.4334 36.3061 -83.7006 -136.2897 46.6838 12.5548 -164.4718 60.8121 -59.733 179.6435 -170.4566 68.9983 -51.6252 -61.0098 179.822 59.2629 170.1858 51.0175 -69.5415 179.0764 0.1465 -0.8565 -179.7864 0.2482 -179.7714 -179.8192 0.1612 -55.8347 67.3731 -174.9079 63.7086 -173.0836 -55.3646 -177.2041 -53.9963 63.7227 55.891 175.446 -67.3271 175.2857 -65.1593 52.0676 -66.2602 53.2948 170.5217 -177.392 4.8279 -0.1714 -177.9514 1.0676 178.5117 -176.1589 1.2852 -179.9263 -1.0434 -2.1419 176.7409 -179.917 -0.5484 1.1729 -179.4585 176.2913 -1.8665 -1.1741 -179.332 -0.0902 178.1167 -179.4804 -1.2735 -179.6889 0.5348 -0.3355 179.8882 -179.9018 -0.0806 -0.139 179.6822 -0.2389 179.781 179.9192 -0.0609 0.2803 -179.7371 -179.8888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 277.1665031999998 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1.15937 0.83097 0.83925 0.75257 0.93477 1.03922 1.07643 0.13032 0.23041 0.27498 1.15905 0.83119 0.82293 0.72972 0.99278 0.99522 1.16127 0.09761 0.16190 0.45300 1.17427 0.81417 0.73347 0.62289 0.86397 0.94630 0.84753 0.06633 0.17585 0.12671 1.17427 0.81420 0.73487 0.60976 0.89652 0.83192 0.92885 0.08309 0.12387 0.16839 1.17427 0.81421 0.73303 0.61509 0.88756 0.83328 0.93869 0.13185 0.10729 0.20378 1.17426 0.81417 0.73083 0.63308 0.86178 0.94150 0.85597 0.10879 0.19641 0.13177 1.17429 0.81394 0.76263 0.31208 0.85974 0.93850 0.81942 -0.13830 -0.06968 0.20588 1.17420 0.81401 0.73907 0.54536 0.91260 0.93483 0.83040 0.05985 0.23287 0.27813 1.17429 0.81381 0.75949 0.31443 0.91496 0.88022 0.81437 -0.11518 -0.14301 0.18699 1.17432 0.81384 0.77335 0.26386 0.87912 0.80633 0.87218 0.05547 -0.01164 0.19316 1.17424 0.81377 0.74779 0.45402 0.92126 0.90662 0.82352 -0.09759 -0.18520 0.24023 1.17429 0.81399 0.74727 0.59446 0.91233 0.97191 0.76647 0.14053 0.22597 0.22522 1.17445 0.81369 0.78059 0.32257 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AuxInfo=1/0/N:10,11,8,9,17,13,20,16,19,15,14,12,18,21,1,6,7,5,2,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35FO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s12;s7s13;s1s12;s14;s15s16;s2s16;s18;s7s19;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s6;s13;s17;s7;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.073488 0.000000 7.748234 2.786607 0.000000 8.618386 4.364828 2.312272 0.000000 2.864327 6.521288 8.716900 8.841285 0.000000 5.032899 9.357807 11.572237 11.581055 2.861198 0.000000 5.596198 4.165171 4.845398 4.133722 4.924808 7.527479 0.000000 2.897503 7.246194 9.614260 9.918046 1.492132 2.455153 6.126560 0.000000 4.315908 7.548748 9.476909 9.265524 1.480669 2.465393 5.164609 2.481843 0.000000 3.878025 8.578979 10.990773 11.281763 2.492256 1.478551 7.405671 1.537935 2.910741 0.000000 5.009043 8.834248 10.875945 10.725298 2.479928 1.475226 6.646899 2.895564 1.542641 2.440072 0.000000 2.454704 5.152112 7.316984 7.515080 1.401646 4.261470 3.758181 2.513953 2.487073 3.773328 3.754109 0.000000 3.716711 4.886831 6.602824 6.436870 2.475740 5.144264 2.449375 3.724740 2.902982 4.957830 4.384005 1.422835 0.000000 4.186897 3.707659 5.199293 5.076208 3.765743 6.527574 1.409826 4.910792 4.308820 6.221719 5.767405 2.472706 1.414602 0.000000 1.416614 4.233536 6.721138 7.356377 2.488500 5.198292 4.181808 3.093468 3.815362 4.349507 4.880515 1.439930 2.417489 2.772109 0.000000 3.709618 2.405227 4.419546 4.926802 4.308126 7.168527 2.424452 5.234185 5.201938 6.583069 6.559373 2.907082 2.481770 1.422869 2.434310 0.000000 2.397452 2.847636 5.393320 6.241422 3.771810 6.556586 3.707181 4.437763 4.967369 5.733565 6.146862 2.494580 2.823079 2.426498 1.386545 1.419335 0.000000 4.916556 1.272755 2.941603 3.803178 5.803413 8.664055 2.893404 6.690471 6.667763 8.050536 8.034228 4.402597 3.866031 2.565274 3.796986 1.495730 2.521570 0.000000 6.187306 2.454649 2.422490 2.431509 6.572429 9.384844 2.431100 7.598417 7.181062 8.963697 8.621170 5.202312 4.292698 2.878902 4.932885 2.499393 3.815996 1.484896 0.000000 6.407375 3.685083 3.655402 2.767860 6.163744 8.844574 1.368898 7.309674 6.507294 8.634138 7.979943 4.901611 3.712834 2.429484 5.030761 2.797063 4.215516 2.495360 1.394147 0.000000 7.543273 3.102449 1.389875 1.265711 8.056351 10.867264 3.714386 9.066020 8.644874 10.440607 10.086118 6.683851 5.761607 4.351542 6.348882 3.921961 5.148076 2.645286 1.484079 2.412713 0.000000 3.690021 7.595412 9.834602 10.016556 2.130662 2.719174 6.217658 1.112122 2.775395 2.166925 3.318397 2.988940 3.940700 5.119736 3.689355 5.555397 4.912476 6.978167 7.781305 7.409872 9.227529 0.000000 2.117728 6.744577 9.265085 9.818130 2.129883 3.410566 6.292270 1.098062 3.421469 2.174014 3.875638 2.662225 4.008607 4.971219 2.684691 4.989188 3.967543 6.365229 7.435361 7.349240 8.866693 1.797957 0.000000 4.673940 7.298782 9.037695 8.687552 2.116262 3.410536 4.619845 3.421813 1.104156 3.876687 2.164682 2.628365 2.630736 3.928407 3.965053 4.945833 4.928400 6.339423 6.711803 5.951849 8.139013 3.789795 4.229106 0.000000 4.965617 7.905267 9.689657 9.322972 2.149674 2.759068 5.204329 2.821491 1.113864 3.374062 2.176333 2.980776 3.127968 4.509194 4.362375 5.527204 5.433409 6.956542 7.345833 6.562698 8.783796 2.656531 3.820097 1.804299 0.000000 3.627002 8.486806 10.976335 11.393114 2.789708 2.171973 7.625339 2.168392 3.336997 1.117149 2.743561 3.937750 5.203862 6.384850 4.299398 6.614064 5.660001 8.046291 9.038953 8.803606 10.501345 3.082336 2.458357 4.098429 4.066173 0.000000 4.419333 9.230936 11.704499 12.079061 3.437187 2.117535 8.266282 2.164413 3.899701 1.104661 3.392452 4.629376 5.840636 7.063301 5.057874 7.341397 6.411622 8.778540 9.745133 9.468389 11.209046 2.452967 2.521759 4.919373 4.176415 1.801575 0.000000 6.075924 9.640216 11.520156 11.171787 3.425210 2.116964 7.067977 3.888577 2.167760 3.394894 1.105164 4.605518 4.988732 6.365559 5.837666 7.307384 7.044547 8.755257 9.198502 8.421650 10.636187 4.121783 4.917726 2.517171 2.448612 3.753808 4.219636 0.000000 4.864899 8.750200 10.847431 10.805110 2.770548 2.169691 6.842546 3.317503 2.166334 2.739214 1.118271 3.910355 4.622299 5.911010 4.854657 6.581205 6.091579 8.021142 8.673359 8.120401 10.122371 4.015036 4.103394 2.423436 3.083813 2.567941 3.751170 1.801471 0.000000 5.860296 10.326252 12.565272 12.572683 3.853605 1.026939 8.508585 3.375006 3.382581 2.106415 2.101854 5.254848 6.139432 7.524590 6.141365 8.159070 7.511173 9.653398 10.382150 9.832085 11.864221 3.620137 4.235147 4.228180 3.652415 2.573517 2.409877 2.404053 2.572465 0.000000 4.622288 5.842185 7.293885 6.806369 2.724260 4.962596 2.673402 4.004307 2.567603 5.090414 4.076315 2.180301 1.094466 2.170750 3.422756 3.460851 3.916647 4.734237 4.898560 4.039762 6.307148 4.064285 4.538421 2.161961 2.550858 5.458654 5.994215 4.461824 4.466455 5.922767 0.000000 2.628372 2.505777 5.267157 6.501786 4.653558 7.327384 4.585696 5.126486 5.937070 6.355720 7.016587 3.484322 3.917556 3.417614 2.165969 2.166490 1.094638 2.704253 4.164759 4.857723 5.309222 5.642878 4.466717 5.938271 6.441168 6.182396 6.939756 7.966211 6.886064 8.243923 5.011223 0.000000 6.167359 5.186254 5.709058 4.675374 5.012627 7.380175 1.021096 6.263494 4.959269 7.458399 6.422326 4.051861 2.634329 2.101144 4.766402 3.348201 4.522010 3.914348 3.341096 2.070287 4.481529 6.273860 6.596549 4.342450 4.873979 7.754033 8.341808 6.692271 6.700321 8.330295 2.419825 5.474368 0.000000 7.474166 4.594029 3.942344 2.373430 7.035369 9.612095 2.110781 8.215039 7.219222 9.514988 8.686717 5.842494 4.559995 3.400092 6.084684 3.890785 5.308543 3.487885 2.152289 1.094429 2.561364 8.254738 8.328149 6.598184 7.191132 9.722795 10.362715 9.021963 8.862058 10.584835 4.686023 5.943475 2.375932 0.000000 8.743439 3.751443 0.997401 2.347732 9.684319 12.534561 5.626861 10.595240 10.404065 11.976408 11.813745 8.286594 7.521162 6.109315 7.716710 5.398957 6.390716 3.930996 3.261781 4.350740 1.940536 10.794034 10.255475 9.934090 10.591312 11.967366 12.692492 12.428786 11.788160 13.529083 8.160092 6.246845 6.420716 4.425981 0.000000 0.9193253 0.1294451 0.1150979 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= 226 226 226 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9946 LenP2D= 32076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1029.99940120829 -1029.42656171530 0.572839492984 -1030.03895381727 -0.612392101966 -1030.30496283291 -0.266009015644 -1030.33014625181 -0.025183418896 -1030.37494451765 -0.044798265838 -1030.37696201206 -0.002017494409 -1030.37731079748 -0.000348785427 -1030.37735205642 -0.000041258940 -1030.37735760048 -0.000005544057 -1030.37737659281 -0.000018992326 -1030.37737227956 0.000004313246 -1030.37737724332 -0.000004963764 -1030.37737730694 -0.000000063617 -1030.37737734906 -0.000000042121 -1030.37737735532 -0.000000006253 -1030.37737735555 -0.000000000236 -1030.37737735555 0.000000000002 -1030.37737735557 -0.000000000018 -1030.37737736 19 1.027062839534e+03 -5.688359849500e+03 1.992273914508e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 983040000 MDV= 578389132 LenX= 578389132 LenY= 578332047 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.27115071e+00 1.82383837e+00 -4.56320870e-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 34 35 9 8 8 8 7 7 7 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 1 -0.032085026 -0.036955454 -0.003727258 0.017985118 -0.067198274 -0.000574863 0.010493003 -0.021205083 -0.018951733 0.040647942 0.038934248 0.023164838 -0.003298385 -0.010715624 -0.012358619 -0.000205182 0.008536457 0.008808885 -0.002172686 -0.010711099 -0.000606735 -0.008778146 -0.001365426 -0.002181889 -0.002448339 -0.002062331 0.004061115 -0.002476598 -0.004603966 0.007966923 -0.001637144 0.006525350 -0.002592250 -0.027902446 0.020815997 0.002481201 0.010121695 0.010963129 -0.002453033 -0.008065098 0.003807704 -0.002237064 0.050396531 0.014688603 0.004821834 0.026653953 0.007739243 0.001483161 -0.015552497 -0.007166661 0.000892212 -0.007825852 0.040615594 -0.000941381 -0.013835063 -0.030201651 -0.002773509 -0.011262501 0.047736372 0.005157407 -0.039413521 -0.018708998 -0.008143836 -0.002217521 0.006385419 0.008982323 0.004842587 -0.003549821 -0.002831202 0.005416676 -0.001212103 -0.002767977 -0.002272684 0.011074210 0.005810596 0.004708259 -0.011893308 -0.007848362 -0.002591143 -0.001549872 0.006278923 -0.000996274 0.006975776 -0.001364234 0.005294688 -0.007614685 -0.012288185 -0.010467406 0.003610272 0.002173091 -0.006021326 0.003431066 0.000681556 0.006638687 -0.003663195 -0.000794681 -0.004776816 0.006107298 0.000034821 0.010301672 0.003229641 0.001139610 0.012800846 -0.000798831 0.001498313 0.067198274 0.015972321 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1030.40809250126 -1030.40819252143 -0.000100020162 -1030.40819001476 0.000002506662 -1030.40819343719 -0.000003422430 -1030.40826821350 -0.000074776306 -1030.40826774339 0.000000470106 -1030.40826846586 -0.000000722463 -1030.40826858130 -0.000000115443 -1030.40826862698 -0.000000045682 -1030.40826862887 -0.000000001886 -1030.40826862897 -0.000000000106 -1030.40826862903 -0.000000000055 -1030.40826862905 -0.000000000023 -1030.40826863 13 1.025645427414e+03 -5.637114234966e+03 1.967500341603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 983040000 MDV= 578389132 LenX= 578389132 LenY= 578332047 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= 28441 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 -24.282425 -18.796218 -18.749189 -18.723123 -14.083967 -14.039178 -13.996838 -10.028831 -9.997087 -9.980124 -9.978615 -9.977813 -9.977654 -9.947939 -9.939639 -9.938148 -9.934012 -9.931407 -9.929019 -9.927219 -9.922655 -1.109742 -1.004724 -0.929484 -0.920158 -0.915681 -0.892388 -0.836634 -0.794754 -0.744956 -0.715140 -0.713278 -0.700837 -0.648425 -0.621549 -0.607946 -0.589795 -0.578991 -0.557914 -0.532218 -0.527664 -0.508967 -0.494086 -0.476047 -0.458403 -0.441929 -0.437260 -0.428176 -0.423396 -0.417926 -0.415507 -0.411691 -0.405551 -0.401177 -0.397843 -0.380218 -0.379294 -0.371195 -0.366313 -0.360140 -0.339873 -0.332297 -0.328911 -0.327253 -0.322849 -0.320905 -0.317723 -0.307127 -0.269645 -0.259278 -0.243915 -0.223738 -0.206671 -0.191783 -0.183666 -0.182510 -0.088578 -0.076842 -0.038459 -0.015790 0.011435 0.030005 0.050438 0.055857 0.056177 0.072187 0.075792 0.090710 0.104297 0.109788 0.112845 0.121280 0.124715 0.135574 0.137222 0.144028 0.151619 0.158311 0.162583 0.165602 0.173371 0.179886 0.181394 0.183928 0.189535 0.193217 0.199544 0.214249 0.216066 0.217822 0.233901 0.237467 0.244353 0.246559 0.259244 0.278455 0.283325 0.291556 0.296678 0.301956 0.302984 0.306774 0.310419 0.316082 0.322209 0.337447 0.340286 0.344135 0.347733 0.352785 0.357035 0.362825 0.368966 0.379215 0.388388 0.395944 0.401114 0.402456 0.416095 0.429235 0.434320 0.448133 0.455091 0.459529 0.466092 0.472206 0.476574 0.483242 0.493288 0.511840 0.533318 0.538551 0.545614 0.555163 0.569568 0.576850 0.601090 0.606458 0.607550 0.626307 0.639431 0.648873 0.671011 0.681016 0.702747 0.709133 0.731215 0.762354 0.767564 0.794550 0.795435 0.803431 0.823853 0.830109 0.841636 0.845804 0.863602 0.876632 0.882559 0.899114 0.905774 0.925109 0.930781 0.947104 0.959019 0.969156 0.988501 0.999939 1.006007 1.010622 1.023706 1.056146 1.068463 1.085635 1.087514 1.107067 1.111071 1.124064 1.143877 1.149741 1.153309 1.171841 1.197894 1.212110 1.221533 1.268625 1.275688 1.340047 1.391416 1.428338 1.435301 1.471795 1.567631 1.606574 1.710808 1.751173 1.941567 22.244307 22.436292 22.494495 22.512931 22.542950 22.550411 22.578372 22.605494 22.622106 22.648968 22.669023 22.707898 22.718111 22.774409 31.464606 31.475329 31.555654 41.483235 41.558400 41.583107 52.987687 37.167725 29.115570 29.117512 29.117275 22.044520 22.047152 22.049513 15.956913 15.956037 15.954101 15.955897 15.954183 15.955562 15.957605 15.958218 15.957382 15.958382 15.953336 15.953215 15.952060 15.952695 3.668797 2.496164 2.016414 2.718040 2.595620 1.767873 1.790111 1.656781 1.727130 1.608641 1.627240 1.754645 1.627725 1.755391 1.520184 1.630648 1.765151 1.780148 1.542242 1.497918 1.315227 2.165223 1.375983 1.648742 1.391171 1.752394 1.299333 1.214318 1.381049 1.650044 1.402543 1.463309 2.179809 1.943341 1.435410 1.603866 1.896480 1.658156 1.444828 2.094753 1.594917 1.358959 2.063776 1.617179 2.141544 1.592751 2.087340 1.536164 2.183395 1.685407 2.461029 1.772220 1.751876 1.666538 2.411919 1.769053 1.861314 1.779788 2.067294 1.472490 2.078796 1.545982 1.587522 1.986373 1.426607 1.277705 1.339088 1.627363 1.709447 1.381736 1.774905 1.287503 1.336165 1.603459 1.476364 2.103903 1.390658 1.764911 1.980678 1.337180 1.716831 1.854089 1.731892 1.146852 1.612577 1.492806 1.478494 1.974416 1.299638 1.299577 2.041882 1.368371 1.541981 1.792985 1.372322 1.882986 1.743082 1.722220 1.784620 1.985492 1.852061 1.509942 1.817344 1.673934 1.999814 1.621139 1.730119 2.253782 1.838405 1.602807 1.862184 2.223824 1.911290 2.450442 1.899360 2.383815 2.125253 1.854030 2.613112 1.791733 2.244793 2.389149 2.224960 2.449420 2.104895 1.854002 2.092301 1.961259 2.328123 1.779882 2.889440 2.053042 2.175036 2.348605 2.453996 2.938791 2.575206 2.620948 2.834591 2.127809 2.187123 2.644372 2.352881 2.387579 2.346184 2.519775 2.443234 2.686535 2.706600 2.665394 2.635894 2.660116 2.600750 2.576502 2.483066 2.474780 2.762784 2.856916 2.994564 3.023228 2.950553 2.878132 2.913584 2.942375 2.873960 2.840084 2.897341 2.822017 2.832857 2.851176 2.851617 2.782521 2.798205 2.905752 2.641029 2.835296 2.797947 2.988891 2.952974 2.873730 3.032059 2.894928 2.893536 3.066630 2.942846 2.841383 2.850531 2.943727 3.610978 3.684207 2.948222 4.317353 4.895474 5.211582 5.154829 6.411013 57.411582 57.408724 57.408148 57.406082 57.408270 57.407948 57.401842 57.385075 57.400237 57.391569 57.398355 57.383465 57.402824 57.383732 80.071185 80.073747 80.069781 105.853051 105.841450 105.843735 135.434338 1.025645427414D+03 PT3956.700S 2017-09-23T02:39:53.000+02:00 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 F O O O N N N 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 H -0.159853 -0.194598 -0.370538 -0.237904 -0.195907 -0.268288 -0.404665 -0.371494 -0.365756 -0.439051 -0.448562 0.321507 -0.521327 0.399618 0.180000 0.201341 -0.572433 0.059494 0.133942 -0.363361 0.087241 0.222181 0.239334 0.227212 0.204120 0.205007 0.220788 0.221867 0.200048 0.270739 0.246719 0.303349 0.319059 0.271889 0.378281 0.00000 -14.03918 -13.99684 -10.02883 -9.99709 -9.98012 -9.97862 -9.97781 -9.97765 -9.94794 -9.93964 -9.93815 -9.93401 -9.93141 -9.92902 -9.92722 -9.92265 -1.10974 -1.00472 -0.92948 -0.92016 -0.91568 -0.89239 -0.83663 -0.79475 -0.74496 -0.71514 -0.71328 -0.70084 -0.64843 -0.62155 -0.60795 -0.58980 -0.57899 -0.55791 -0.53222 -0.52766 -0.50897 -0.49409 -0.47605 -0.45840 -0.44193 -0.43726 -0.42818 -0.42340 -0.41793 -0.41551 -0.41169 -0.40555 -0.40118 -0.39784 -0.38022 -0.37929 -0.37119 -0.36631 -0.36014 -0.33987 -0.33230 -0.32891 -0.32725 -0.32285 -0.32090 -0.31772 -0.30713 -0.26965 -0.25928 -0.24391 -0.22374 -0.20667 -0.19178 -0.18367 -0.18251 -0.08858 -0.07684 -0.03846 -0.01579 0.01144 0.03000 0.05044 0.05586 0.05618 0.07219 0.07579 0.09071 0.10430 0.10979 0.11284 0.12128 0.12471 0.13557 0.13722 0.14403 0.15162 0.15831 0.16258 0.16560 0.17337 0.17989 0.18139 0.18393 0.18953 0.19322 0.19954 0.21425 0.21607 0.21782 0.23390 0.23747 0.24435 0.24656 0.25924 0.27845 0.28332 0.29156 0.29668 0.30196 0.30298 0.30677 0.31042 0.31608 0.32221 0.33745 0.34029 0.34414 0.34773 0.35278 0.35703 0.36282 0.36897 0.37922 0.38839 0.39594 0.40111 0.40246 0.41610 0.42923 0.43432 0.44813 0.45509 0.45953 0.46609 0.47221 0.47657 0.48324 0.49329 0.51184 0.53332 0.53855 0.54561 0.55516 0.56957 0.57685 0.60109 0.60646 0.60755 0.62631 0.63943 0.64887 0.67101 0.68102 0.70275 0.70913 0.73122 0.76235 0.76756 0.79455 0.79544 0.80343 0.82385 0.83011 0.84164 0.84580 0.86360 0.87663 0.88256 0.89911 0.90577 0.92511 0.93078 0.94710 0.95902 0.96916 0.98850 0.99994 1.00601 1.01062 1.02371 1.05615 1.06846 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S 1.13098 0.86133 1.02463 0.92160 1.30463 1.21554 1.39639 0.43890 0.40178 0.50759 1.13254 0.85915 0.97556 0.86554 1.31073 1.06231 0.99190 0.42397 0.23932 0.36361 1.13241 0.85928 0.96048 0.89486 1.03714 1.13823 1.25974 0.24012 0.35428 0.50516 1.13252 0.85919 0.97192 0.85995 1.21776 1.11536 1.04473 0.37958 0.31283 0.39588 1.15916 0.83107 0.81202 0.74837 0.93930 1.00578 1.12625 0.08961 0.13384 0.32520 1.15934 0.83108 0.83239 0.74817 0.93457 0.97868 1.13505 0.14307 0.17024 0.36657 1.15909 0.83116 0.82449 0.74145 0.99198 0.99526 1.14518 0.09619 0.16874 0.44785 1.17431 0.81416 0.73356 0.63543 0.85156 0.93073 0.85662 0.05261 0.17119 0.13813 1.17431 0.81419 0.73362 0.62564 0.89974 0.80468 0.93452 0.07444 0.11323 0.18313 1.17432 0.81425 0.73212 0.62623 0.88366 0.81663 0.93356 0.12858 0.09290 0.21183 1.17432 0.81421 0.72975 0.64547 0.84594 0.91792 0.86870 0.09225 0.17583 0.15866 1.17436 0.81402 0.76189 0.34234 0.85284 0.92219 0.80766 -0.11785 -0.09492 0.20834 1.17422 0.81407 0.73525 0.56731 0.89718 0.92060 0.84390 0.08475 0.21647 0.29792 1.17434 0.81382 0.75895 0.34788 0.90344 0.86861 0.81502 -0.13093 -0.14938 0.18809 1.17446 0.81385 0.77010 0.35700 0.86577 0.75914 0.87727 0.03040 -0.03969 0.20810 1.17429 0.81381 0.74654 0.48268 0.91585 0.89527 0.81732 -0.09864 -0.18604 0.24881 1.17431 0.81399 0.74819 0.59824 0.90833 0.97197 0.75846 0.15164 0.21466 0.22261 1.17451 0.81375 0.77724 0.34138 0.90585 0.87266 0.72738 0.06001 0.07174 0.18129 1.17426 0.81397 0.74296 0.47259 0.88095 0.90362 0.84878 -0.05662 -0.18067 0.27123 1.17440 0.81397 0.76318 0.52498 0.84298 0.99314 0.74267 0.14035 0.15712 0.19336 1.17461 0.81386 0.80311 0.24771 0.91298 0.80091 0.73253 0.15367 0.07687 0.17842 0.51081 0.26889 0.51214 0.23664 0.51526 0.26782 0.51039 0.27339 0.51038 0.28613 0.51452 0.26752 0.51479 0.26800 0.51031 0.29373 0.50534 0.21844 0.51537 0.23794 0.50080 0.19334 0.49404 0.18290 0.50555 0.20026 0.47461 0.14839 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 F O O O N N N 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 H -0.203372 -0.224633 -0.381697 -0.289734 -0.170592 -0.299162 -0.401402 -0.358297 -0.357500 -0.414082 -0.423055 0.329137 -0.551663 0.410168 0.183601 0.190105 -0.562402 0.074199 0.128922 -0.346157 0.105322 0.220299 0.251222 0.216917 0.216221 0.203496 0.217957 0.217208 0.195964 0.276224 0.246688 0.305861 0.323059 0.294183 0.376996 0.00000 -2.85090618e+00 2.22600275e+00 -1.59260891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2463 5.6579 -0.4048 9.2024 -116.9913 -120.3999 -122.5317 0.9452 3.5519 -3.4605 2.9830 -0.4256 -2.5574 0.9452 3.5519 -3.4605 -137.6594 45.5609 5.3520 -21.3111 -43.0618 -21.7673 12.4199 -6.7683 -1.3588 18.4701 -8343.2640 -1251.0680 -239.0112 -378.0142 253.3121 56.4849 56.2095 75.6243 68.0784 -2007.9538 -1651.9551 -262.9120 -50.8160 39.7676 13.0961 0 -1030.4082686 5.426E-9 6.391E-5 2.2177791,-0.3164258,-1.9013533,0.7027114,2.6407563,-2.5727628 C01 [X(C14H14F1N3O3)] -2.8509062 2.2260028 -0.1592609 @ -0.000063993 -0.000082973 0.000015571 0.000001364 0.000026449 -0.000017664 0.000025718 -0.000002647 0.000014564 -0.000085675 -0.000133240 -0.000002436 0.000179854 -0.000040861 -0.000194930 -0.000091546 0.000060240 0.000085787 0.000065534 0.000087620 0.000004413 -0.000167432 -0.000113135 0.000158300 -0.000094553 0.000131771 0.000009669 0.000087971 -0.000070828 0.000025759 0.000119655 0.000029601 -0.000033622 -0.000000055 0.000011844 0.000059007 -0.000127434 -0.000028933 -0.000007462 0.000037424 -0.000093117 0.000003562 0.000051682 0.000175852 -0.000013180 -0.000007925 0.000008848 -0.000017772 0.000007928 -0.000054303 -0.000017737 -0.000100893 0.000009940 0.000075769 0.000169641 0.000045980 -0.000026957 -0.000082383 -0.000090390 -0.000013967 0.000043196 0.000143044 -0.000003346 0.000008171 0.000012609 -0.000031764 0.000008445 0.000003540 -0.000017048 0.000003734 -0.000010852 -0.000018330 0.000017949 -0.000033761 -0.000018218 -0.000010143 0.000028227 0.000014139 0.000013250 -0.000021368 0.000002892 0.000017987 -0.000001381 -0.000011921 -0.000002733 -0.000004681 0.000024214 -0.000019143 -0.000017645 -0.000033848 0.000031316 0.000020948 -0.000004535 -0.000007137 0.000010825 0.000013253 -0.000007237 -0.000018002 -0.000009864 -0.000002556 0.000012759 0.000005344 -0.000019981 -0.000001981 -0.000017643 277.1665031999998 AuxInfo=1/0/N:10,11,8,9,17,13,20,16,19,15,14,12,18,21,1,6,7,5,2,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35FO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s12;s7s13;s1s12;s14;s15s16;s2s16;s18;s7s19;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s6;s13;s17;s7;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000174121 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H14FN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.1665031999998 0 1 AuxInfo=1/0/N:10,11,8,9,17,13,20,16,19,15,14,12,18,21,1,6,7,5,2,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35FO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s12;s7s13;s1s12;s14;s15s16;s2s16;s18;s7s19;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s6;s13;s17;s7;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5272.inp" -scrdir="/scratch/" chk=000174121-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 000174121 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 19 16 16 16 14 14 14 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 1 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1 0 0 0 2 2 2 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 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 (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| 0.000222 0.000071 0.037866 0.008657 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.025635e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.5601632010 238 560 238 76 76 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 35 35 35 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 0 277.1665031999998 AuxInfo=1/0/N:10,11,8,9,17,13,20,16,19,15,14,12,18,21,1,6,7,5,2,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35FO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s12;s7s13;s1s12;s14;s15s16;s2s16;s18;s7s19;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s6;s13;s17;s7;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.073487 0.000000 7.748234 2.786608 0.000000 8.618386 4.364828 2.312273 0.000000 2.864326 6.521288 8.716900 8.841285 0.000000 5.032899 9.357807 11.572238 11.581056 2.861198 0.000000 5.596198 4.165171 4.845399 4.133722 4.924808 7.527480 0.000000 2.897503 7.246194 9.614261 9.918047 1.492133 2.455153 6.126561 0.000000 4.315908 7.548747 9.476910 9.265524 1.480669 2.465393 5.164610 2.481844 0.000000 3.878025 8.578979 10.990774 11.281763 2.492257 1.478551 7.405672 1.537935 2.910741 0.000000 5.009043 8.834248 10.875946 10.725298 2.479929 1.475227 6.646899 2.895565 1.542640 2.440073 0.000000 2.454703 5.152111 7.316985 7.515080 1.401646 4.261470 3.758181 2.513953 2.487074 3.773329 3.754110 0.000000 3.716710 4.886830 6.602824 6.436870 2.475740 5.144265 2.449376 3.724740 2.902983 4.957831 4.384005 1.422835 0.000000 4.186896 3.707659 5.199293 5.076208 3.765743 6.527575 1.409826 4.910793 4.308821 6.221720 5.767405 2.472706 1.414602 0.000000 1.416613 4.233536 6.721139 7.356378 2.488500 5.198292 4.181809 3.093468 3.815362 4.349507 4.880515 1.439930 2.417488 2.772110 0.000000 3.709618 2.405226 4.419547 4.926802 4.308126 7.168528 2.424452 5.234185 5.201938 6.583069 6.559373 2.907082 2.481770 1.422869 2.434311 0.000000 2.397452 2.847635 5.393320 6.241422 3.771810 6.556586 3.707181 4.437763 4.967370 5.733565 6.146862 2.494580 2.823078 2.426497 1.386545 1.419335 0.000000 4.916555 1.272755 2.941604 3.803179 5.803412 8.664055 2.893405 6.690470 6.667763 8.050536 8.034228 4.402596 3.866031 2.565274 3.796986 1.495729 2.521569 0.000000 6.187305 2.454649 2.422491 2.431510 6.572429 9.384844 2.431100 7.598417 7.181062 8.963697 8.621169 5.202311 4.292697 2.878901 4.932885 2.499392 3.815995 1.484896 0.000000 6.407374 3.685083 3.655402 2.767860 6.163744 8.844574 1.368897 7.309674 6.507293 8.634138 7.979943 4.901611 3.712834 2.429483 5.030761 2.797062 4.215515 2.495360 1.394147 0.000000 7.543273 3.102449 1.389876 1.265712 8.056351 10.867265 3.714386 9.066021 8.644875 10.440608 10.086118 6.683851 5.761607 4.351542 6.348883 3.921961 5.148076 2.645286 1.484080 2.412713 0.000000 3.690021 7.595412 9.834603 10.016556 2.130662 2.719173 6.217658 1.112122 2.775395 2.166925 3.318397 2.988940 3.940700 5.119737 3.689355 5.555397 4.912476 6.978167 7.781305 7.409872 9.227530 0.000000 2.117728 6.744577 9.265085 9.818130 2.129883 3.410566 6.292270 1.098062 3.421470 2.174014 3.875638 2.662225 4.008606 4.971219 2.684690 4.989188 3.967543 6.365228 7.435360 7.349240 8.866693 1.797957 0.000000 4.673939 7.298782 9.037696 8.687552 2.116262 3.410536 4.619845 3.421813 1.104155 3.876687 2.164682 2.628366 2.630737 3.928408 3.965053 4.945833 4.928401 6.339423 6.711803 5.951849 8.139013 3.789795 4.229106 0.000000 4.965616 7.905266 9.689657 9.322971 2.149673 2.759068 5.204329 2.821491 1.113863 3.374062 2.176333 2.980776 3.127968 4.509194 4.362374 5.527203 5.433409 6.956541 7.345832 6.562697 8.783796 2.656531 3.820097 1.804298 0.000000 3.627002 8.486806 10.976336 11.393115 2.789708 2.171973 7.625340 2.168392 3.336998 1.117149 2.743561 3.937750 5.203862 6.384851 4.299398 6.614065 5.660001 8.046291 9.038953 8.803606 10.501346 3.082336 2.458358 4.098429 4.066173 0.000000 4.419333 9.230936 11.704499 12.079062 3.437187 2.117535 8.266283 2.164413 3.899701 1.104661 3.392452 4.629376 5.840636 7.063301 5.057874 7.341397 6.411623 8.778539 9.745133 9.468389 11.209046 2.452966 2.521760 4.919373 4.176415 1.801575 0.000000 6.075924 9.640216 11.520157 11.171788 3.425211 2.116965 7.067978 3.888577 2.167760 3.394894 1.105163 4.605519 4.988733 6.365559 5.837666 7.307384 7.044547 8.755257 9.198502 8.421650 10.636188 4.121783 4.917726 2.517171 2.448612 3.753807 4.219635 0.000000 4.864898 8.750199 10.847431 10.805110 2.770548 2.169692 6.842547 3.317503 2.166333 2.739214 1.118271 3.910356 4.622299 5.911010 4.854657 6.581205 6.091579 8.021142 8.673358 8.120401 10.122371 4.015035 4.103394 2.423436 3.083812 2.567941 3.751170 1.801470 0.000000 5.860296 10.326252 12.565273 12.572684 3.853605 1.026940 8.508586 3.375007 3.382582 2.106415 2.101854 5.254849 6.139433 7.524591 6.141365 8.159071 7.511173 9.653398 10.382150 9.832085 11.864222 3.620137 4.235147 4.228180 3.652416 2.573517 2.409877 2.404053 2.572466 0.000000 4.622287 5.842184 7.293886 6.806369 2.724260 4.962596 2.673403 4.004308 2.567603 5.090414 4.076315 2.180301 1.094467 2.170750 3.422756 3.460851 3.916647 4.734236 4.898560 4.039762 6.307148 4.064285 4.538420 2.161962 2.550857 5.458654 5.994215 4.461825 4.466455 5.922768 0.000000 2.628371 2.505777 5.267158 6.501787 4.653557 7.327384 4.585697 5.126486 5.937070 6.355720 7.016587 3.484322 3.917555 3.417614 2.165969 2.166490 1.094638 2.704253 4.164759 4.857723 5.309223 5.642878 4.466716 5.938271 6.441167 6.182396 6.939756 7.966211 6.886064 8.243923 5.011223 0.000000 6.167359 5.186254 5.709059 4.675374 5.012627 7.380175 1.021097 6.263494 4.959269 7.458400 6.422326 4.051861 2.634330 2.101145 4.766403 3.348202 4.522010 3.914348 3.341096 2.070287 4.481530 6.273861 6.596549 4.342450 4.873979 7.754034 8.341809 6.692272 6.700321 8.330295 2.419825 5.474369 0.000000 7.474166 4.594029 3.942345 2.373430 7.035369 9.612096 2.110781 8.215040 7.219223 9.514989 8.686717 5.842494 4.559996 3.400093 6.084685 3.890785 5.308543 3.487886 2.152289 1.094430 2.561364 8.254739 8.328149 6.598185 7.191132 9.722796 10.362716 9.021964 8.862058 10.584836 4.686023 5.943475 2.375932 0.000000 8.743439 3.751444 0.997401 2.347733 9.684319 12.534562 5.626862 10.595241 10.404066 11.976409 11.813745 8.286594 7.521162 6.109315 7.716711 5.398957 6.390716 3.930997 3.261782 4.350741 1.940536 10.794035 10.255475 9.934090 10.591312 11.967367 12.692493 12.428787 11.788160 13.529084 8.160092 6.246846 6.420717 4.425982 0.000000 C14H14FN3O3 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 0 277.1665031999998 AuxInfo=1/0/N:10,11,8,9,17,13,20,16,19,15,14,12,18,21,1,6,7,5,2,3,4/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,19.1,21.1/rA:35FO1OO1NNNCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s6s8;s6s9;s5;s12;s7s13;s1s12;s14;s15s16;s2s16;s18;s7s19;s3s4s19;s8;s8;s9;s9;s10;s10;s11;s11;s6;s13;s17;s7;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9193253 0.1294451 0.1150979 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= 11935 NPrTT= 61908 LenC2= 9946 LenP2D= 32076. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.61D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 225 225 225 225 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1030.03024996501 -1029.34200973871 0.688240226303 -1030.01823256456 -0.676222825846 -1028.19127120684 1.826961357713 -1030.35216118098 -2.160889974134 -1030.37125748625 -0.019096305271 -1030.40598374201 -0.034726255757 -1030.40779197441 -0.001808232403 -1030.40811687414 -0.000324899735 -1030.40818957701 -0.000072702871 -1030.40820877338 -0.000019196362 -1030.40821567795 -0.000006904571 -1030.40820962962 0.000006048331 -1030.40820931293 0.000000316689 -1030.40820996622 -0.000000653297 -1030.40821003250 -0.000000066271 -1030.40821009957 -0.000000067078 -1030.40821010262 -0.000000003044 -1030.40821010294 -0.000000000318 -1030.40821010297 -0.000000000039 -1030.40821010298 -0.000000000010 -1030.40821010 21 1.025645805564e+03 -5.637115023549e+03 1.967500844682e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295817. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 9.00D+02 1.37D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 3.33D+02 3.22D+00. 105 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 9.78D-01 9.87D-02. 105 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 8.29D-04 2.63D-03. 84 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.50D-07 3.92D-05. 19 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.11D-11 4.23D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.14D-15 5.49D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 525 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.959 -3.659 183.391 2.956 -2.310 93.443 589.586 -30.572 436.660 9.110 -18.624 150.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2827.300S 2017-09-23T02:52:20.000+02:00 -24.28242 -18.79622 -18.74919 -18.72312 -14.08397 -14.03916 -13.99682 -10.02883 -9.99708 -9.98012 -9.97860 -9.97781 -9.97765 -9.94794 -9.93964 -9.93814 -9.93400 -9.93140 -9.92901 -9.92722 -9.92265 -1.10974 -1.00472 -0.92948 -0.92016 -0.91568 -0.89238 -0.83663 -0.79475 -0.74495 -0.71514 -0.71328 -0.70083 -0.64842 -0.62155 -0.60794 -0.58979 -0.57899 -0.55791 -0.53221 -0.52766 -0.50896 -0.49408 -0.47604 -0.45840 -0.44193 -0.43726 -0.42817 -0.42339 -0.41792 -0.41550 -0.41169 -0.40555 -0.40117 -0.39784 -0.38022 -0.37929 -0.37119 -0.36631 -0.36014 -0.33987 -0.33229 -0.32891 -0.32725 -0.32285 -0.32090 -0.31772 -0.30712 -0.26964 -0.25927 -0.24391 -0.22374 -0.20667 -0.19178 -0.18365 -0.18251 -0.08857 -0.07684 -0.03845 -0.01579 0.01144 0.03002 0.05045 0.05586 0.05618 0.07219 0.07580 0.09072 0.10430 0.10979 0.11285 0.12129 0.12473 0.13559 0.13723 0.14403 0.15162 0.15831 0.16258 0.16561 0.17338 0.17989 0.18140 0.18393 0.18953 0.19322 0.19955 0.21425 0.21607 0.21782 0.23391 0.23748 0.24437 0.24657 0.25924 0.27847 0.28333 0.29157 0.29669 0.30197 0.30299 0.30680 0.31045 0.31608 0.32226 0.33746 0.34031 0.34416 0.34774 0.35280 0.35706 0.36283 0.36899 0.37922 0.38840 0.39599 0.40113 0.40247 0.41610 0.42923 0.43433 0.44814 0.45510 0.45953 0.46609 0.47222 0.47659 0.48324 0.49331 0.51185 0.53332 0.53856 0.54563 0.55520 0.56959 0.57687 0.60109 0.60645 0.60753 0.62632 0.63943 0.64889 0.67102 0.68103 0.70276 0.70913 0.73123 0.76237 0.76757 0.79456 0.79544 0.80344 0.82388 0.83011 0.84164 0.84581 0.86360 0.87664 0.88258 0.89912 0.90577 0.92511 0.93077 0.94711 0.95903 0.96916 0.98851 0.99993 1.00604 1.01062 1.02372 1.05615 1.06847 1.08565 1.08753 1.10706 1.11107 1.12407 1.14388 1.14972 1.15332 1.17184 1.19790 1.21210 1.22154 1.26863 1.27569 1.34007 1.39143 1.42834 1.43530 1.47179 1.56766 1.60658 1.71081 1.75117 1.94159 22.24431 22.43630 22.49450 22.51294 22.54296 22.55042 22.57838 22.60550 22.62211 22.64897 22.66903 22.70790 22.71812 22.77441 31.46461 31.47535 31.55567 41.48324 41.55840 41.58311 52.98769 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 F O O O N N N 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 H -0.203400 -0.224634 -0.381708 -0.289739 -0.170706 -0.299198 -0.401378 -0.357961 -0.357565 -0.414182 -0.422915 0.329226 -0.551733 0.410074 0.183698 0.190098 -0.562312 0.074204 0.128968 -0.346207 0.105319 0.220200 0.251147 0.216944 0.216221 0.203463 0.217978 0.217187 0.195925 0.276215 0.246700 0.305826 0.323056 0.294192 0.376996 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 F O O O N N N C C C C C C C C C C C C C C -0.203400 -0.224634 -0.004712 -0.289739 -0.170706 -0.022984 -0.078322 0.113386 0.075600 0.007259 -0.009803 0.329226 -0.305032 0.410074 0.183698 0.190098 -0.256485 0.074204 0.128968 -0.052015 0.105319 0.00000 2.85113218e+00 -2.23121348e+00 4.63821080e-02 3.41958610e+02 -3.65874673e+00 1.83390711e+02 2.95612255e+00 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