Gaussian 09 GINC-KIMIK2021 CBGUSER 000180861 EM64L-G09RevD.01 20-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 454.7142159999998 0 1 AuxInfo=1/0/N:20,19,30,28,29,18,17,14,13,26,27,16,15,24,25,22,23,21,1,6,7,5,3,4,11,12,10,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.3/rA:44ClS3FFFFFO1O1O1NNC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;;;;;;s13;s2s13;s11s14;s15;s16s17;s13;s14;s2s3s4;s1s5s21;s9s11s12;;s10s12s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s19;s19;s19;s20;s20;s20;s11;s22;s12;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28577.inp" -scrdir="/scratch/" chk=000180861.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 000180861 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 35 32 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 6 7 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 22 24 24 24 26 27 28 28 29 29 30 22 8 15 21 21 21 22 26 27 23 25 16 23 39 23 25 41 14 15 19 16 20 17 18 18 31 32 33 34 35 36 37 38 22 40 25 26 27 28 29 30 42 30 43 44 1.784 1.4834 1.7625 1.8788 1.3445 1.3463 1.3609 1.3283 1.3283 1.215 1.2164 1.4288 1.397 1.0524 1.4532 1.4099 1.0329 1.4126 1.4018 1.4943 1.4206 1.4968 1.3973 1.4067 1.3892 1.0979 1.0965 1.1017 1.1029 1.0973 1.1007 1.1033 1.1004 1.5297 1.1216 1.4905 1.4042 1.4043 1.3966 1.3967 1.3991 1.0914 1.3991 1.0914 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 8 15 16 16 23 23 23 25 14 14 15 13 13 16 2 2 13 11 11 14 15 15 18 16 16 17 13 13 13 33 33 34 14 14 14 36 36 37 2 2 2 3 3 4 1 1 1 5 5 21 9 9 11 25 25 26 10 10 12 6 6 24 7 7 24 26 26 30 27 27 30 28 28 29 2 2 2 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 21 21 23 39 39 25 41 41 15 19 19 16 20 20 13 17 17 14 18 18 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 4 22 4 22 22 5 21 40 21 40 40 11 12 12 26 27 27 12 24 24 24 28 28 24 29 29 30 42 42 30 43 43 29 44 44 108.2063 102.4045 99.8671 125.2331 115.8377 118.9271 127.7184 113.0278 119.2538 119.2802 119.476 121.2424 118.8209 119.5288 121.6498 120.3902 118.2394 121.3174 117.696 121.3709 120.933 120.2011 120.0483 119.7491 119.4261 120.7169 119.8565 111.811 110.6552 114.7162 106.6827 105.4743 107.0211 111.091 114.2712 111.2223 105.9648 107.7629 106.1371 112.9441 107.7 111.5093 102.9447 109.6607 111.788 109.1096 107.7984 109.8247 108.6646 107.7275 113.642 127.3732 116.5188 116.108 121.9105 121.8977 116.1146 121.7554 124.5081 113.7365 118.251 118.7634 122.9834 118.2524 118.7683 122.9772 118.5263 120.8628 120.6103 118.5309 120.858 120.6105 120.8664 119.5675 119.5661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 8 8 21 21 8 8 8 15 15 15 23 23 39 39 16 16 39 39 25 25 41 41 23 23 41 41 15 15 19 19 14 14 19 19 14 14 14 15 15 15 13 13 20 20 13 13 13 16 16 16 2 2 13 13 11 11 14 14 15 15 31 31 2 2 2 3 3 3 4 4 4 26 26 27 27 25 25 27 27 25 25 26 26 6 6 24 24 7 7 24 24 26 26 42 42 27 27 43 43 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 15 15 21 21 21 21 21 21 16 16 16 16 23 23 23 23 23 23 23 23 25 25 25 25 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 13 17 13 17 3 4 22 3 4 22 14 18 14 18 9 12 9 12 9 11 9 11 10 24 10 24 16 20 16 20 2 17 2 17 33 34 35 33 34 35 11 18 11 18 36 37 38 36 37 38 18 31 18 31 17 32 17 32 16 32 16 32 1 5 40 1 5 40 1 5 40 10 12 10 12 6 28 6 28 7 29 7 29 30 42 30 42 30 43 30 43 29 44 29 44 28 44 28 44 163.2458 -14.1412 -90.0916 92.5215 79.5872 -167.4307 -44.4364 -31.6953 81.2868 -155.7189 -179.8427 0.0448 0.6976 -179.415 0.6045 -179.5231 -179.951 -0.0786 179.9636 0.077 -0.1042 -179.9909 -0.1261 179.8873 179.9455 -0.0411 1.3252 -178.4481 -179.0921 1.1346 -179.0022 -1.6969 1.4227 178.728 41.5224 -77.2487 161.5598 -138.9033 102.3256 -18.8659 179.7669 -0.1211 -0.4648 179.6472 57.6335 177.4543 -62.4023 -122.1331 -2.3123 117.831 178.1812 -1.3762 0.8196 -178.7377 179.3593 -0.376 -0.7569 179.5078 0.4157 -179.8467 179.9744 -0.288 -173.8829 -55.7602 64.1547 60.2606 178.3833 -61.7019 -53.2547 64.868 -175.2171 -88.3082 91.678 88.3703 -91.6435 -3.4032 177.137 179.7372 0.2774 3.4028 -177.1366 -179.7371 -0.2765 -179.7501 0.5388 -0.2929 179.996 179.7492 -0.5405 0.2912 -179.9985 0.2953 -179.7435 -179.9928 -0.0316 -0.2945 179.7443 179.9945 0.0333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 229 264 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 44 44 44 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= 23436 NPrTT= 119986 LenC2= 16396 LenP2D= 49375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.04D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00224 0.00278 0.00446 0.00730 0.01040 0.01193 0.01224 0.01300 0.01501 0.01525 0.01635 0.01661 0.01691 0.01753 0.01817 0.02003 0.02063 0.02083 0.02100 0.02104 0.02106 0.02111 0.02118 0.02120 0.02142 0.02194 0.02328 0.02416 0.04054 0.04337 0.05948 0.06438 0.06718 0.07047 0.07125 0.07176 0.07335 0.07424 0.07955 0.08931 0.09557 0.13277 0.13896 0.15305 0.15429 0.15697 0.15994 0.16000 0.16001 0.16005 0.16021 0.16036 0.16059 0.16105 0.16147 0.16240 0.16450 0.17231 0.18734 0.20951 0.22139 0.22652 0.23091 0.23331 0.23434 0.23667 0.24204 0.24359 0.24610 0.24921 0.24970 0.25001 0.25062 0.25126 0.25248 0.25730 0.26107 0.26741 0.27742 0.28916 0.30981 0.31601 0.32466 0.32835 0.32875 0.33312 0.33409 0.33549 0.33691 0.33851 0.33940 0.34011 0.34412 0.34598 0.34651 0.34661 0.35161 0.37616 0.38687 0.39586 0.40834 0.41757 0.41942 0.42387 0.42696 0.43702 0.44569 0.45252 0.45404 0.45706 0.45856 0.46056 0.46861 0.48519 0.49349 0.51379 0.53737 0.54481 0.56139 0.57044 0.58840 0.63485 0.71819 0.93648 0.97224 RFO step: Lambda=-1.23905145D-07. 1 2 0.00074614 0.00000029 0.00000020 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 D97 D98 D99 3.51874 3.15172 3.57672 3.93753 2.65823 2.66378 2.70221 2.67139 2.63503 2.38314 2.40805 2.68171 2.61028 1.96297 2.73590 2.63045 1.93648 2.69256 2.67803 2.87546 2.71143 2.87369 2.65123 2.68385 2.65123 2.07194 2.06137 2.08728 2.08912 2.08330 2.07642 2.09251 2.09328 2.88213 2.08115 2.84304 2.68123 2.68854 2.64667 2.65441 2.66874 2.06478 2.66659 2.06515 2.06669 1.81745 1.74083 1.68747 2.22257 2.07307 1.98755 2.24763 1.95014 2.08300 2.04825 2.11086 2.12404 2.08093 2.11827 2.08397 2.11409 2.00830 2.15959 2.03372 2.12998 2.11948 2.07765 2.07786 2.12756 2.08029 2.08891 2.11398 1.94309 1.94205 1.96168 1.87837 1.86949 1.86464 1.95514 1.94837 1.95250 1.86561 1.87127 1.86562 1.90119 1.89050 1.86075 1.89185 1.92908 1.98850 1.90347 1.95886 1.88761 1.87992 1.90673 1.92676 2.23638 2.05524 1.99155 2.17375 2.11025 1.99810 2.13211 2.11475 2.03625 2.06665 2.04262 2.17390 2.08406 2.04457 2.15420 2.06181 2.08889 2.13249 2.07647 2.07964 2.12707 2.10166 2.09009 2.09141 3.01108 -0.07964 -1.49463 1.69783 1.30682 -2.92199 -0.77514 -0.53691 1.51748 -2.61887 3.11864 -0.02691 -0.02433 3.11330 0.00694 -3.12934 -3.13333 0.01357 3.11865 -0.02765 0.05315 -3.09316 0.01738 -3.13642 3.07787 -0.07592 0.01499 -3.12023 -3.13413 0.01383 -3.10720 -0.02103 0.04198 3.12816 0.93518 -1.16013 3.03259 -2.21428 1.97360 -0.11687 3.13665 -0.00101 -0.01118 3.13434 0.04608 2.13769 -2.05568 -3.08913 -0.99752 1.09229 3.10117 -0.02493 0.01194 -3.11415 3.13733 -0.00036 -0.00841 3.13708 0.00319 3.14082 3.12882 -0.01673 3.05771 -1.13003 0.95049 0.99397 3.08942 -1.11325 -1.14115 0.95430 3.03482 -2.56102 0.59265 0.52771 -2.60181 -0.06659 3.06861 3.12484 -0.02314 0.09504 -3.07619 -3.09440 0.01756 -3.13580 0.00680 0.01210 -3.12848 3.11106 -0.02451 -0.00153 -3.13709 0.00599 3.14135 -3.13664 -0.00128 -0.01095 3.13688 3.12444 -0.01091 0.00006 -0.00005 -0.00001 0.00007 -0.00002 0.00000 0.00004 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00004 0.00001 0.00008 0.00005 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00006 0.00007 0.00001 0.00000 -0.00001 0.00007 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00008 0.00003 0.00005 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 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0.00007 0.00008 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00008 0.00007 -0.00005 -0.00003 -0.00003 0.00006 -0.00001 0.00006 -0.00005 0.00003 -0.00003 0.00000 -0.00002 -0.00005 0.00007 0.00001 0.00006 -0.00007 0.00005 -0.00006 0.00001 0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00003 0.00011 -0.00002 -0.00011 0.00004 0.00001 -0.00011 -0.00011 0.00001 0.00008 -0.00001 0.00012 -0.00003 0.00008 -0.00006 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00002 0.00008 -0.00002 -0.00005 -0.00014 0.00008 0.00006 0.00005 -0.00006 0.00001 0.00005 -0.00007 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00005 0.00005 0.00012 0.00020 0.00017 0.00026 0.00011 0.00009 0.00018 0.00003 0.00000 -0.00001 -0.00005 -0.00010 0.00027 -0.00005 0.00031 -0.00003 -0.00035 0.00004 -0.00028 -0.00004 0.00002 -0.00011 -0.00005 0.00004 -0.00009 0.00011 -0.00001 0.00002 -0.00005 -0.00005 -0.00013 -0.00027 -0.00026 -0.00024 -0.00019 -0.00018 -0.00016 -0.00007 -0.00003 0.00005 0.00009 0.00048 0.00040 0.00048 0.00036 0.00027 0.00035 -0.00001 0.00005 0.00006 0.00012 0.00008 -0.00008 0.00004 -0.00012 -0.00005 0.00011 -0.00012 0.00004 0.00007 0.00009 0.00012 0.00021 0.00022 0.00025 0.00002 0.00003 0.00006 -0.00046 -0.00052 -0.00043 -0.00049 -0.00025 -0.00002 -0.00028 -0.00005 0.00042 -0.00004 0.00045 -0.00001 0.00027 0.00013 0.00004 -0.00009 -0.00038 -0.00029 0.00007 0.00015 0.00003 -0.00004 0.00017 0.00009 -0.00008 -0.00001 -0.00017 -0.00010 0.00018 -0.00006 -0.00008 0.00042 -0.00008 -0.00004 0.00007 -0.00010 0.00005 -0.00003 -0.00004 -0.00002 0.00007 -0.00004 0.00006 0.00000 0.00001 0.00009 0.00006 -0.00001 -0.00003 0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 0.00002 0.00015 0.00008 0.00007 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00010 0.00005 -0.00003 -0.00009 -0.00003 0.00011 0.00000 0.00005 -0.00006 0.00001 -0.00002 0.00000 -0.00004 -0.00011 0.00016 0.00001 0.00001 -0.00002 0.00011 -0.00014 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00009 -0.00003 -0.00005 0.00004 -0.00005 -0.00006 0.00018 -0.00003 -0.00019 0.00006 0.00004 -0.00012 -0.00011 -0.00005 0.00015 0.00000 0.00011 -0.00001 0.00007 -0.00006 0.00000 0.00006 -0.00005 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00016 0.00009 0.00006 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00006 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00018 0.00025 0.00024 0.00031 0.00007 0.00012 0.00016 -0.00003 0.00002 0.00006 0.00061 0.00063 0.00029 0.00031 -0.00003 0.00006 0.00027 0.00036 -0.00018 -0.00026 -0.00004 -0.00012 0.00005 0.00020 -0.00009 0.00006 0.00012 -0.00006 0.00022 0.00004 0.00000 -0.00007 -0.00010 -0.00017 -0.00046 -0.00045 -0.00043 -0.00035 -0.00035 -0.00033 -0.00012 -0.00014 0.00006 0.00004 0.00014 -0.00002 0.00013 -0.00004 -0.00020 -0.00005 -0.00005 0.00001 0.00002 0.00008 0.00007 -0.00019 0.00009 -0.00016 -0.00003 0.00023 -0.00009 0.00017 -0.00013 -0.00011 -0.00007 0.00004 0.00006 0.00010 -0.00024 -0.00022 -0.00018 0.00070 0.00055 0.00058 0.00043 -0.00038 -0.00020 -0.00027 -0.00008 0.00054 0.00014 0.00043 0.00004 0.00023 0.00012 0.00005 -0.00007 -0.00034 -0.00026 0.00005 0.00013 0.00004 -0.00003 0.00016 0.00009 -0.00009 -0.00002 -0.00017 -0.00010 3.51891 3.15166 3.57663 3.93796 2.65815 2.66374 2.70229 2.67129 2.63507 2.38311 2.40801 2.68168 2.61035 1.96293 2.73597 2.63045 1.93649 2.69265 2.67809 2.87545 2.71140 2.87371 2.65126 2.68386 2.65122 2.07193 2.06137 2.08730 2.08914 2.08331 2.07643 2.09247 2.09329 2.88216 2.08117 2.84319 2.68131 2.68862 2.64668 2.65439 2.66872 2.06479 2.66661 2.06516 2.06669 1.81755 1.74088 1.68744 2.22248 2.07305 1.98766 2.24763 1.95019 2.08295 2.04827 2.11085 2.12404 2.08089 2.11815 2.08413 2.11410 2.00831 2.15957 2.03382 2.12984 2.11951 2.07765 2.07785 2.12757 2.08030 2.08889 2.11399 1.94307 1.94213 1.96166 1.87832 1.86953 1.86460 1.95507 1.94856 1.95247 1.86542 1.87133 1.86566 1.90107 1.89039 1.86070 1.89200 1.92908 1.98861 1.90346 1.95893 1.88755 1.87992 1.90678 1.92671 2.23639 2.05524 1.99155 2.17380 2.11020 1.99810 2.13196 2.11485 2.03631 2.06671 2.04262 2.17384 2.08405 2.04456 2.15421 2.06186 2.08890 2.13243 2.07645 2.07968 2.12704 2.10167 2.09008 2.09142 3.01126 -0.07939 -1.49440 1.69814 1.30689 -2.92186 -0.77498 -0.53694 1.51749 -2.61881 3.11925 -0.02628 -0.02404 3.11362 0.00691 -3.12928 -3.13306 0.01393 3.11848 -0.02791 0.05311 -3.09328 0.01742 -3.13622 3.07778 -0.07586 0.01512 -3.12029 -3.13391 0.01387 -3.10720 -0.02110 0.04189 3.12799 0.93472 -1.16058 3.03216 -2.21463 1.97325 -0.11720 3.13654 -0.00114 -0.01112 3.13438 0.04622 2.13767 -2.05555 -3.08917 -0.99773 1.09224 3.10112 -0.02492 0.01197 -3.11407 3.13740 -0.00054 -0.00832 3.13692 0.00315 3.14104 3.12873 -0.01656 3.05758 -1.13013 0.95042 0.99401 3.08948 -1.11315 -1.14139 0.95408 3.03464 -2.56032 0.59320 0.52829 -2.60138 -0.06697 3.06841 3.12457 -0.02323 0.09558 -3.07605 -3.09396 0.01760 -3.13558 0.00691 0.01214 -3.12855 3.11071 -0.02477 -0.00148 -3.13696 0.00603 3.14132 -3.13648 -0.00119 -0.01104 3.13686 3.12427 -0.01101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000019 0.005141 0.000746 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.251986e-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 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 6 7 9 10 11 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 19 19 19 20 20 20 21 22 24 24 24 26 27 28 28 29 29 30 22 8 15 21 21 21 22 26 27 23 25 16 23 39 23 25 41 14 15 19 16 20 17 18 18 31 32 33 34 35 36 37 38 22 40 25 26 27 28 29 30 42 30 43 44 1.862 1.6678 1.8927 2.0837 1.4067 1.4096 1.43 1.4136 1.3944 1.2611 1.2743 1.4191 1.3813 1.0388 1.4478 1.392 1.0247 1.4248 1.4172 1.5216 1.4348 1.5207 1.403 1.4202 1.403 1.0964 1.0908 1.1045 1.1055 1.1024 1.0988 1.1073 1.1077 1.5252 1.1013 1.5045 1.4188 1.4227 1.4006 1.4047 1.4122 1.0926 1.4111 1.0928 1.0936 -DE/DX = 0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 8 8 15 16 16 23 23 23 25 14 14 15 13 13 16 2 2 13 11 11 14 15 15 18 16 16 17 13 13 13 33 33 34 14 14 14 36 36 37 2 2 2 3 3 4 1 1 1 5 5 21 9 9 11 25 25 26 10 10 12 6 6 24 7 7 24 26 26 30 27 27 30 28 28 29 2 2 2 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 15 21 21 23 39 39 25 41 41 15 19 19 16 20 20 13 17 17 14 18 18 18 31 31 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 3 4 22 4 22 22 5 21 40 21 40 40 11 12 12 26 27 27 12 24 24 24 28 28 24 29 29 30 42 42 30 43 43 29 44 44 104.1323 99.7424 96.6848 127.3436 118.7783 113.878 128.7799 111.7349 119.3473 117.3563 120.9436 121.6986 119.2287 121.3677 119.4026 121.1285 115.0669 123.7354 116.5234 122.0391 121.437 119.0408 119.0528 121.9002 119.1916 119.6857 121.1223 111.3306 111.2711 112.3962 107.6225 107.1139 106.8361 112.0212 111.6335 111.8698 106.8916 107.2159 106.8924 108.93 108.3179 106.6131 108.3949 110.5282 113.9329 109.0607 112.2342 108.1521 107.7116 109.2473 110.3953 128.1352 117.7567 114.1075 124.5469 120.9083 114.4826 122.1611 121.1665 116.6686 118.4104 117.0335 124.5551 119.4076 117.1453 123.4266 118.1332 119.6843 122.1824 118.9727 119.1545 121.8718 120.4164 119.7535 119.8292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D97 D98 8 8 21 21 8 8 8 15 15 15 23 23 39 39 16 16 39 39 25 25 41 41 23 23 41 41 15 15 19 19 14 14 19 19 14 14 14 15 15 15 13 13 20 20 13 13 13 16 16 16 2 2 13 13 11 11 14 14 15 15 31 31 2 2 2 3 3 3 4 4 4 26 26 27 27 25 25 27 27 25 25 26 26 6 6 24 24 7 7 24 24 26 26 42 42 27 27 43 2 2 2 2 2 2 2 2 2 2 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 15 15 15 15 21 21 21 21 21 21 16 16 16 16 23 23 23 23 23 23 23 23 25 25 25 25 14 14 14 14 15 15 15 15 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 17 17 17 17 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 13 17 13 17 3 4 22 3 4 22 14 18 14 18 9 12 9 12 9 11 9 11 10 24 10 24 16 20 16 20 2 17 2 17 33 34 35 33 34 35 11 18 11 18 36 37 38 36 37 38 18 31 18 31 17 32 17 32 16 32 16 32 1 5 40 1 5 40 1 5 40 10 12 10 12 6 28 6 28 7 29 7 29 30 42 30 42 30 43 30 43 29 44 29 44 28 44 28 172.5222 -4.563 -85.6363 97.2785 74.8751 -167.4174 -44.4124 -30.7625 86.9449 -150.0501 178.6851 -1.5417 -1.394 178.3792 0.3979 -179.2981 -179.5263 0.7777 178.6858 -1.5844 3.0453 -177.2249 0.9956 -179.7034 176.3492 -4.3498 0.859 -178.7761 -179.5727 0.7923 -178.0296 -1.2047 2.4055 179.2304 53.5818 -66.4705 173.7546 -126.8688 113.0789 -6.6961 179.717 -0.0576 -0.6406 179.5847 2.6401 122.4806 -117.782 -176.9944 -57.1539 62.5835 177.6839 -1.4281 0.6843 -178.4278 179.7558 -0.0205 -0.482 179.7417 0.1826 179.9556 179.2683 -0.9587 175.1939 -64.7457 54.4591 56.9504 177.0107 -63.7844 -65.3831 54.6772 173.8821 -146.7355 33.9561 30.2356 -149.0729 -3.8153 175.8186 179.0401 -1.326 5.4452 -176.2527 -177.2959 1.0062 -179.6683 0.3895 0.6932 -179.249 178.2504 -1.4043 -0.0874 -179.7421 0.3431 179.9859 -179.7162 -0.0735 -0.6276 179.7299 179.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.7142159999998 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0.000000 9.076903 6.085272 5.971820 7.018539 8.914916 4.983109 5.216390 6.637499 2.376923 2.673857 0.000000 11.104851 8.375675 8.038221 9.281709 11.170869 2.752923 4.150415 8.739452 2.321002 2.334475 2.374384 0.000000 6.435135 2.892048 3.651301 3.743492 5.629846 8.654393 8.025985 4.144193 5.432015 5.654406 3.735945 6.108967 0.000000 7.496326 4.198738 4.511782 4.940444 6.969782 7.322855 6.657624 5.222976 4.432064 4.236592 2.427165 4.770059 1.424841 0.000000 5.691738 1.892716 2.936828 3.549995 4.850674 9.009322 8.975357 2.811671 5.310303 6.521545 4.194897 6.501537 1.417152 2.427807 0.000000 7.842827 4.666445 4.749544 5.750140 7.525296 6.310055 6.445816 5.267791 3.023953 3.913313 1.419099 3.745575 2.466871 1.434829 2.776748 0.000000 6.146235 2.792990 3.314244 4.611518 5.616949 8.243751 8.842656 2.917242 4.263493 6.344178 3.749432 5.832606 2.486968 2.852877 1.402973 2.434964 0.000000 7.244061 4.120043 4.244076 5.622872 6.947222 6.857700 7.649219 4.300670 2.916131 5.148207 2.483805 4.441450 2.871487 2.490274 2.418191 1.420233 1.402971 0.000000 6.482842 3.212266 4.177144 3.357466 5.416006 9.831633 8.642083 4.788152 6.886765 6.468926 4.990989 7.318629 1.521625 2.564203 2.567061 3.872327 3.877256 4.392917 0.000000 8.542607 5.460082 5.667649 5.751385 8.049733 7.204573 5.690743 6.646202 5.160484 3.514395 2.815696 4.784434 2.568730 1.520691 3.842037 2.552185 4.372901 3.869501 2.998877 0.000000 2.818241 2.083653 1.406673 1.409612 2.387015 11.577989 11.006727 2.880861 7.652019 8.895665 6.708785 8.929286 3.687422 4.874515 2.973576 5.372236 3.743704 4.911468 3.816385 5.989849 0.000000 1.862035 2.912883 2.410287 2.461175 1.429951 12.819423 12.461726 3.042477 8.741878 10.341819 8.054918 10.215210 5.130606 6.332754 4.235398 6.710290 4.787456 6.048985 5.229521 7.500105 1.525158 0.000000 9.829966 7.023612 6.761885 8.092636 9.827620 3.956941 5.242027 7.310063 1.261103 2.977549 1.381301 1.447778 4.966793 3.750981 5.177365 2.509965 4.411866 3.012435 6.306506 4.176624 7.629088 8.869491 0.000000 13.123072 10.445187 10.074703 11.069679 13.214040 2.433125 2.432418 11.001488 4.766580 2.423134 4.382555 2.465948 7.878941 6.457095 8.553871 5.794114 8.096035 6.747855 8.826421 5.916905 10.934678 12.310629 3.867905 0.000000 11.713101 8.941137 8.642086 9.620412 11.724869 2.945754 2.883647 9.521447 3.646167 1.274287 2.889335 1.391976 6.389186 4.971481 7.050134 4.294685 6.623382 5.297905 7.386718 4.546372 9.462657 10.842726 2.560881 1.504472 0.000000 14.069994 11.293122 11.011063 12.144105 14.138531 1.413638 3.679899 11.692113 5.058763 3.673945 5.237025 3.018085 8.872461 7.473181 9.413081 6.644456 8.802434 7.416192 9.917475 7.087476 11.891958 13.211658 4.435084 1.418848 2.587966 0.000000 13.744237 11.261039 10.757395 11.596203 13.916582 3.691860 1.394396 11.957449 6.020319 2.959508 5.337108 3.717812 8.563161 7.147111 9.384293 6.696681 9.072597 7.777331 9.341790 6.359718 11.611450 13.032030 5.041267 1.422717 2.546860 2.389634 0.000000 15.411191 12.687588 12.366721 13.486844 15.523650 2.399935 4.199872 13.091540 6.396511 4.864889 6.624074 4.403517 10.233190 8.824848 10.805635 8.035384 10.202127 8.814355 11.232854 8.348986 13.264395 14.589789 5.825526 2.495784 3.888439 1.400557 2.806543 0.000000 15.107896 12.660727 12.136583 12.984854 15.318947 4.200413 2.388438 13.337176 7.198571 4.335279 6.705430 4.918948 9.961436 8.544986 10.781867 8.080549 10.443356 9.128709 10.717505 7.726345 13.008771 14.424911 6.309629 2.489760 3.857103 2.787113 1.404652 2.450194 0.000000 15.892013 13.315509 12.879674 13.867576 16.071299 3.689359 3.680747 13.856074 7.353274 5.118922 7.252330 5.187857 10.717734 9.293076 11.424908 8.665487 10.948483 9.584238 11.587715 8.618952 13.775308 15.151288 6.633274 2.872294 4.374899 2.412726 2.425795 1.412237 1.411099 0.000000 5.893141 2.839966 3.405338 4.904494 5.372068 8.859465 9.800420 2.322463 4.729321 7.313583 4.665897 6.569719 3.460857 3.948341 2.159740 3.444944 1.096425 2.190030 4.726567 5.468741 3.786295 4.507778 5.123202 8.923676 7.484737 9.530253 9.962490 10.922352 11.312249 11.743083 0.000000 7.826131 4.968868 4.923247 6.538381 7.688623 6.364327 7.764001 4.846236 2.183630 5.341322 2.725271 4.146108 3.962160 3.471987 3.417364 2.177490 2.177216 1.090831 5.483656 4.729274 5.708893 6.710261 2.712470 6.579551 5.227029 7.071990 7.720627 8.449610 9.013222 9.329773 2.546231 0.000000 7.540870 4.015069 5.267743 4.379516 6.291815 9.758240 8.494582 5.546543 7.199274 6.322635 5.161447 7.399202 2.181296 2.848451 3.334592 4.209850 4.552497 4.907636 1.104539 2.889446 4.869698 6.234077 6.508282 8.713525 7.324756 9.799953 9.186451 11.076642 10.526797 11.397787 5.440307 5.976169 0.000000 6.339783 3.889526 4.154374 3.162511 5.625702 10.093229 8.408534 5.475212 7.244123 6.498009 5.259230 7.505796 2.181291 2.932625 3.256322 4.268886 4.499060 4.911276 1.105515 3.051267 3.922035 5.366775 6.588264 8.865754 7.471955 10.049544 9.241798 11.330212 10.603959 11.571831 5.365116 5.982395 1.783682 0.000000 5.922568 2.616817 4.021940 2.822756 4.522868 10.761387 9.737535 4.272153 7.606854 7.530342 5.891308 8.252397 2.192939 3.487217 2.695881 4.657919 4.096837 4.908091 1.102433 4.088748 3.305363 4.557815 7.152769 9.864761 8.407110 10.918902 10.420449 12.251311 11.800679 12.647588 4.746188 5.981421 1.775394 1.772995 0.000000 8.414454 5.434002 5.759565 5.407958 7.792550 8.236404 6.337341 6.811570 6.229790 4.413538 3.905108 5.861451 2.682161 2.184693 4.089063 3.478155 4.912628 4.672057 2.503225 1.098796 5.882685 7.393183 5.271573 6.834842 5.530715 8.049871 7.139537 9.266249 8.468838 9.441168 5.982980 5.621787 2.230403 2.384287 3.587057 0.000000 8.746444 6.157940 5.868192 6.121306 8.578858 6.893977 4.882915 7.290952 5.064126 3.020041 2.763748 4.416687 3.319124 2.186370 4.491920 2.856706 4.874090 4.208024 3.788810 1.107309 6.390171 7.903485 4.001614 5.361685 4.060720 6.628090 5.669732 7.848248 7.037040 8.014012 5.954753 4.943962 3.827677 3.574284 4.875796 1.772158 0.000000 9.530608 6.121926 6.622240 6.720639 8.881624 6.656155 5.372112 7.228571 5.149377 3.058573 2.830782 4.507720 3.295193 2.189630 4.487944 2.897166 4.890046 4.241760 3.732038 1.107716 6.900577 8.386720 4.085764 5.433062 4.129897 6.538646 5.912860 7.768108 7.237598 8.063274 5.967106 4.988022 3.351447 3.955913 4.779367 1.776198 1.779325 0.000000 9.619343 6.635650 6.535874 7.334907 9.428028 4.916729 4.390548 7.373175 3.229490 1.791394 1.038759 2.421860 4.007519 2.587139 4.758497 2.124191 4.558110 3.407718 5.029137 2.363473 7.212740 8.633026 2.036819 3.871627 2.385120 4.912559 4.649071 6.249566 6.039322 6.718705 5.545522 3.755281 5.046984 5.187321 6.031242 3.444445 2.148008 2.202482 0.000000 2.440849 2.988240 2.714819 3.394800 2.072646 12.635794 12.692918 2.497950 8.451159 10.480704 8.044609 10.121353 5.406656 6.539712 4.284697 6.706032 4.546175 5.837959 5.752811 7.841077 2.170175 1.101295 8.727582 12.334327 10.871555 13.137657 13.154777 14.522722 14.540232 15.175658 4.028686 6.362160 6.731873 6.030118 5.127697 7.865755 8.265116 8.662513 8.729452 0.000000 11.715339 9.078614 8.689395 10.080065 11.857731 2.110670 4.639497 9.293009 2.420761 3.240777 3.257654 1.024744 6.975251 5.683585 7.237494 4.546592 6.425718 5.023271 8.245733 5.792593 9.635504 10.853782 2.060328 2.610095 2.094249 2.681220 3.947414 3.992909 4.950894 4.961597 7.046533 4.525185 8.354125 8.458597 9.144561 6.875393 5.426921 5.506941 3.432013 10.681042 0.000000 16.119147 13.332273 13.075974 14.279681 16.209314 2.602700 5.292235 13.632190 6.822551 5.790467 7.330373 5.053642 10.983030 9.596223 11.468738 8.718785 10.777359 9.384616 12.042201 9.218168 13.980339 15.264556 6.413437 3.468090 4.748132 2.161270 3.898705 1.092637 3.452994 2.198179 11.428965 8.925414 11.887999 12.199894 13.033368 10.164603 8.774841 8.609906 7.055196 15.132781 4.480081 0.000000 15.599860 13.291363 12.687409 13.426674 15.861600 5.292916 2.589263 14.055234 8.127174 4.987801 7.465222 5.843530 10.532580 9.137775 11.433324 8.797222 11.186271 9.910367 11.177755 8.197221 13.547950 14.985178 7.187650 3.462622 4.705686 3.879488 2.159393 3.451318 1.092832 2.194083 12.090870 9.863914 10.966277 10.977376 12.274161 8.841495 7.450064 7.747299 6.724850 15.165728 5.948545 4.376534 0.000000 16.956179 14.408433 13.955549 14.940291 17.160648 4.570040 4.558893 14.944969 8.388364 6.186413 8.345512 6.260367 11.802344 10.377612 12.518088 9.758903 12.037343 10.669662 12.651145 9.672545 14.860362 16.236274 7.707458 3.965929 5.468248 3.407707 3.418745 2.173346 2.173137 1.093645 12.823290 10.395106 12.440530 12.620664 13.715963 10.468870 9.058481 9.101803 7.807200 16.261008 5.979107 2.537056 2.532239 0.000000 0.3755103 0.0401634 0.0391301 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= 301 302 304 305 305 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 23436 NPrTT= 119986 LenC2= 16312 LenP2D= 48987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.55D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 299 300 301 301 305 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2384.10267438908 -2382.97568082174 1.126993567337 -2384.41479629626 -1.439115474519 -2384.64465251113 -0.229856214868 -2384.76589276371 -0.121240252589 -2384.79783064613 -0.031937882420 -2384.80397771135 -0.006147065211 -2384.80479342073 -0.000815709383 -2384.80494126917 -0.000147848437 -2384.80495698706 -0.000015717893 -2384.80496109593 -0.000004108870 -2384.80520708158 -0.000245985657 -2384.80521665752 -0.000009575933 -2384.80521001848 0.000006639034 -2384.80521831254 -0.000008294053 -2384.80521858312 -0.000000270585 -2384.80521858537 -0.000000002252 -2384.80521858570 -0.000000000325 -2384.80521858561 0.000000000087 -2384.80521858571 -0.000000000094 -2384.80521859 20 2.378125267453e+03 -1.206258202322e+04 4.081078635879e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 939524096 MDV= 939281643 LenX= 939281643 LenY= 939162866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52095789e+00 -7.56034889e-01 7.98126181e-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 36 37 38 39 40 41 42 43 44 17 16 9 9 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012408273 0.021349602 0.026670877 0.004191281 -0.122736163 0.083019123 -0.041823137 0.052929804 -0.001012872 0.010020772 -0.049274999 0.047109088 0.034010482 -0.039861316 -0.011696019 0.025884542 -0.032514286 -0.043960212 0.035787830 0.029696361 0.038708969 0.037235625 0.100801421 -0.134819918 0.018286353 0.050037510 -0.039720725 0.033315029 -0.053382324 0.036241853 -0.002505146 -0.005889340 0.005214366 -0.004867184 -0.007669344 0.006362830 -0.000878601 -0.003896854 0.000192965 -0.002396580 0.004374787 -0.003069006 -0.037235362 0.006010016 0.006253656 -0.015374316 0.000907554 0.001351329 0.007165858 0.010282907 -0.007198948 -0.003030643 0.011062089 -0.008857121 0.003684765 -0.013423024 0.009056120 -0.008144749 -0.005963634 0.005859528 0.024047073 0.014851440 -0.007524925 -0.024831443 0.028471918 -0.023998836 -0.017182461 -0.047345669 0.037420419 -0.009832162 0.000013511 0.001146584 -0.015408408 0.054540767 -0.039194631 -0.019952766 0.023764064 0.031951173 -0.027131594 -0.021476093 -0.028080931 -0.006637304 -0.003495480 -0.003970131 -0.005498763 0.003546861 0.005436651 -0.010500996 0.000427538 0.000965981 0.001243926 -0.002146015 0.000579153 0.001337738 -0.004285848 0.003145208 -0.002457443 -0.000932736 0.000582878 0.001129357 -0.000529383 0.002929961 0.003059473 0.003297482 -0.001719681 0.001790118 -0.001609519 0.002632319 0.001940081 -0.002689678 0.001825737 0.000552161 -0.003877029 0.000139711 -0.003136174 0.017790219 -0.013406832 -0.007064823 -0.006545258 0.011036881 0.005479617 -0.004638342 0.002836023 0.001627051 -0.001406967 -0.002058549 0.002079012 0.001366060 0.001626244 -0.000386358 0.000067391 -0.000006290 0.134819918 0.027766418 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2384.88528284666 -2384.88530608695 -0.000023240284 -2384.88529711781 0.000008969135 -2384.88530641436 -0.000009296547 -2384.88530679857 -0.000000384209 -2384.88530681246 -0.000000013886 -2384.88530681403 -0.000000001573 -2384.88530681403 -0.000000000006 -2384.88530681415 -0.000000000115 -2384.88530681 9 2.375677159511e+03 -1.194028175628e+04 4.021781739821e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377774 IEndB= 377774 NGot= 939524096 MDV= 939281643 LenX= 939281643 LenY= 939162866 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V -100.721821 -88.211208 -24.324879 -24.319657 -24.319394 -24.309627 -24.299825 -18.789120 -18.764606 -18.754717 -14.076006 -14.055365 -10.106606 -10.064330 -10.063067 -10.061557 -10.045126 -10.042160 -9.984298 -9.971242 -9.968157 -9.961202 -9.958735 -9.946730 -9.944768 -9.936664 -9.919766 -9.913474 -9.911053 -9.908547 -9.200477 -7.807698 -7.026939 -7.012470 -7.011782 -5.827972 -5.826598 -5.820582 -1.178104 -1.153903 -1.143348 -1.129268 -1.123562 -1.010251 -0.985279 -0.905979 -0.891103 -0.876323 -0.842605 -0.804968 -0.801861 -0.754404 -0.731063 -0.730395 -0.725814 -0.711816 -0.669172 -0.664022 -0.639819 -0.628520 -0.611406 -0.600999 -0.594188 -0.585135 -0.550748 -0.543680 -0.528755 -0.523080 -0.522704 -0.508622 -0.507849 -0.497765 -0.491480 -0.476485 -0.472920 -0.470707 -0.463909 -0.450717 -0.443427 -0.435159 -0.433267 -0.430779 -0.422510 -0.413031 -0.407539 -0.405335 -0.393813 -0.391668 -0.390372 -0.387826 -0.385723 -0.381787 -0.377624 -0.375596 -0.372255 -0.370272 -0.362418 -0.361936 -0.359186 -0.352432 -0.350075 -0.343454 -0.340499 -0.336340 -0.333550 -0.327933 -0.317811 -0.293401 -0.288786 -0.283658 -0.282076 -0.269079 -0.266285 -0.260020 -0.244008 -0.233152 -0.227550 -0.216136 -0.208039 -0.124553 -0.105734 -0.083757 -0.066762 -0.051896 -0.050181 -0.042432 -0.039535 -0.026976 -0.019756 0.000224 0.002442 0.038205 0.041439 0.053620 0.066601 0.076719 0.083677 0.095004 0.095537 0.096818 0.099973 0.107158 0.109203 0.112670 0.115637 0.128030 0.130475 0.133592 0.145579 0.152438 0.155806 0.160037 0.166622 0.170418 0.180370 0.184895 0.188217 0.191774 0.200870 0.208961 0.216495 0.220998 0.223398 0.235332 0.239337 0.244410 0.251099 0.261879 0.264922 0.268656 0.274240 0.279050 0.282707 0.285387 0.293602 0.295542 0.299587 0.301906 0.306905 0.309611 0.313728 0.319189 0.323299 0.325279 0.329626 0.335383 0.340866 0.342486 0.345213 0.350017 0.353779 0.357304 0.362746 0.368492 0.375712 0.380483 0.383091 0.390632 0.394992 0.399532 0.406249 0.413448 0.419606 0.422776 0.432354 0.437400 0.450435 0.456118 0.477544 0.479439 0.483492 0.499157 0.499909 0.509081 0.513662 0.524825 0.538466 0.541251 0.556278 0.557823 0.568077 0.570393 0.581776 0.589548 0.601490 0.611895 0.619459 0.642730 0.648501 0.654198 0.660576 0.668165 0.675569 0.683449 0.692999 0.713238 0.715887 0.730246 0.733935 0.753232 0.761311 0.773364 0.781797 0.792457 0.797435 0.815318 0.821483 0.840962 0.843497 0.852915 0.861594 0.879295 0.880354 0.894005 0.897242 0.905442 0.907669 0.917450 0.924847 0.930245 0.936858 0.949150 0.954615 0.967210 0.979647 0.987352 0.990728 1.004390 1.012945 1.030158 1.032829 1.047489 1.054649 1.065804 1.071406 1.074413 1.078529 1.091730 1.100143 1.102933 1.116864 1.129257 1.139017 1.145346 1.155554 1.161861 1.184639 1.191091 1.210524 1.235500 1.251569 1.309865 1.321714 1.351690 1.374611 1.392249 1.434916 1.472814 1.507966 1.692090 1.736282 1.808777 1.857808 1.858878 1.934044 1.967335 5.076415 5.134423 5.170929 5.869096 5.879349 5.895537 7.515116 8.673615 22.198289 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74386 1.22398 0.97472 1.01116 1.09573 0.91467 1.80065 1.79086 1.79521 0.22756 0.22835 0.22790 0.89561 0.77045 0.82764 0.93061 0.72876 0.78772 0.74123 1.22703 0.98205 1.00211 1.13535 0.85070 1.79654 1.80008 1.79244 0.21013 0.20999 0.21066 0.68642 0.72367 0.63182 0.45674 0.61077 0.30687 1.13104 0.86123 1.03156 0.91782 1.24634 1.25823 1.39854 0.39400 0.40633 0.48989 1.13103 0.86126 1.02982 0.91822 1.41116 1.33672 1.15747 0.49312 0.45317 0.35241 1.13104 0.86129 1.02819 0.92502 1.24199 1.23712 1.42138 0.41567 0.40973 0.48441 1.13099 0.86131 1.02612 0.92046 1.38371 1.38283 1.14845 0.47938 0.49857 0.36662 1.13100 0.86128 1.02973 0.91520 1.33202 1.38419 1.19727 0.43761 0.49135 0.37873 1.13286 0.85896 0.97711 1.02437 1.23313 1.10240 0.91745 0.52441 0.45920 0.36790 1.13252 0.85918 0.97373 0.85850 1.29062 1.05222 1.03840 0.43591 0.32098 0.29567 1.13250 0.85917 0.96967 0.88238 1.22006 1.06050 1.10071 0.35757 0.33294 0.34922 1.15910 0.83110 0.82036 0.76506 0.97808 1.07986 1.07675 0.14380 0.32650 0.31341 1.15920 0.83105 0.82991 0.74737 0.97705 1.07435 1.06094 0.19459 0.30921 0.27118 1.17440 0.81387 0.75283 0.41488 0.90690 0.82660 0.84246 -0.27535 0.08247 0.04271 1.17435 0.81388 0.74695 0.44527 0.90482 0.83627 0.84783 -0.02380 0.08867 0.03749 1.17442 0.81379 0.73700 0.65261 0.78445 0.88819 0.90207 0.02278 0.24812 0.25518 1.17439 0.81394 0.76352 0.35943 0.80614 0.87196 0.89263 -0.08560 0.04795 -0.00189 1.17437 0.81398 0.75315 0.55575 0.92872 0.82340 0.86704 -0.07312 0.15653 0.17157 1.17433 0.81403 0.75016 0.57603 0.92154 0.84742 0.86410 0.03428 0.20054 0.17671 1.17417 0.81428 0.72099 0.73556 0.92003 0.90763 0.91111 0.24103 0.19690 0.20962 1.17415 0.81426 0.71813 0.76159 0.92528 0.91562 0.90302 0.22946 0.21656 0.19955 1.17489 0.81374 0.79244 0.47445 0.80511 0.76582 0.73917 0.02929 0.08885 0.09512 1.17462 0.81397 0.75899 0.71504 0.75612 0.74189 0.96745 0.05773 0.07552 0.19044 1.17446 0.81433 0.79087 0.13994 0.83118 0.83006 0.83547 0.11733 0.12518 0.10402 1.17423 0.81395 0.74399 0.48291 0.89627 0.85116 0.89814 -0.02058 0.27002 -0.03300 1.17450 0.81403 0.78862 0.24030 0.89924 0.79206 0.80144 0.05766 0.10147 0.12122 1.17453 0.81381 0.77985 0.34729 0.93571 0.83541 0.71113 -0.08617 0.18174 0.02539 1.17453 0.81382 0.78085 0.34095 0.88475 0.81934 0.77664 -0.04198 0.17202 0.01244 1.17432 0.81414 0.75036 0.54841 0.90221 0.79592 0.94135 0.07976 0.23658 0.12733 1.17433 0.81414 0.75114 0.55064 0.89613 0.79211 0.94938 0.06044 0.23899 0.14942 1.17443 0.81415 0.76089 0.51466 0.95507 0.74216 0.89943 0.12955 0.21514 -0.06336 0.50300 0.19822 0.50466 0.18431 0.50840 0.24975 0.50614 0.23886 0.51220 0.25280 0.51310 0.22543 0.50606 0.24430 0.50591 0.24564 0.46702 0.12391 0.49700 0.17833 0.48020 0.14365 0.50676 0.22068 0.50712 0.22122 0.51231 0.23535 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl S F F F F F O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.024554 0.625411 -0.134980 -0.144377 -0.155856 -0.198442 -0.158376 -0.597790 -0.257727 -0.264739 -0.494029 -0.454847 0.418234 0.128254 -0.478608 0.357530 -0.171391 -0.359129 -0.831315 -0.857612 0.221126 -0.251776 0.237145 -0.077081 0.209436 0.281324 0.266634 -0.370389 -0.376723 -0.142132 0.298781 0.311028 0.241851 0.254997 0.235006 0.261475 0.249639 0.248445 0.409071 0.324671 0.376148 0.272560 0.271659 0.252340 0.00000 -4.23211802e+00 -9.14765701e-01 1.02143919e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.7570 -2.3251 2.5962 11.3075 -156.4161 -184.3568 -199.3265 -5.4080 5.2376 -1.1177 23.6170 -4.3237 -19.2934 -5.4080 5.2376 -1.1177 -1219.8420 64.8722 130.0426 -77.2717 -2.6226 70.6819 -157.7502 20.2403 33.7853 -19.8673 -25495.2614 -1704.8200 -2062.5736 -919.2510 -70.7794 -1180.3728 125.4453 127.3385 140.5506 -4995.0097 -5191.3419 -611.2665 -102.2546 11.1919 -347.8648 0 -2384.8853068 5.175E-9 2.295E-5 17.5586921,-3.2145425,-14.3441495,-4.0207015,3.8940528,-0.8310119 C01 [X(C18H14Cl1F5N2O3S1)] -4.232118 -0.9147657 1.0214392 @ 0.000021440 0.000047529 0.000023184 -0.000022725 -0.000004145 -0.000104716 0.000020066 -0.000009911 -0.000027841 -0.000001310 -0.000014851 -0.000006246 0.000027909 -0.000028152 0.000003831 -0.000033593 -0.000006245 0.000024253 0.000000110 0.000016061 0.000029108 0.000002833 -0.000039885 0.000040775 0.000003552 -0.000009967 -0.000007792 0.000032129 0.000013866 -0.000028310 0.000007351 -0.000007415 0.000029459 0.000026062 -0.000012770 0.000006596 0.000013114 -0.000022681 0.000020458 -0.000054253 0.000007979 -0.000020267 0.000042015 0.000006300 -0.000000421 -0.000001271 -0.000033440 0.000022031 -0.000018034 0.000002821 -0.000016575 -0.000003899 0.000023224 0.000000026 -0.000008572 0.000005084 0.000004823 0.000010396 0.000018184 0.000019647 -0.000031922 0.000054249 0.000097909 -0.000015944 -0.000002661 -0.000053477 0.000015469 0.000013206 -0.000040686 -0.000033400 0.000009019 -0.000026049 0.000020118 0.000003866 0.000027010 0.000003141 0.000005169 -0.000069275 -0.000013437 -0.000016281 0.000016463 0.000000732 -0.000010063 0.000017059 0.000006401 0.000004431 0.000000991 -0.000008278 0.000007036 -0.000012646 0.000000195 -0.000012087 -0.000000947 -0.000005112 -0.000014556 -0.000008112 -0.000012465 -0.000000878 0.000014840 0.000006087 0.000002154 0.000012313 0.000005111 0.000006652 0.000005441 0.000003566 0.000011772 0.000016846 0.000009738 -0.000025219 0.000011086 -0.000001469 0.000001301 0.000001319 0.000016564 0.000004777 -0.000011017 -0.000008346 0.000005663 -0.000008190 -0.000012323 -0.000006791 0.000001142 -0.000003950 -0.000001278 -0.000003209 -0.000004135 0.000009222 0.000002635 0.000000337 -0.000000286 -0.000003466 454.7142159999998 AuxInfo=1/0/N:20,19,30,28,29,18,17,14,13,26,27,16,15,24,25,22,23,21,1,6,7,5,3,4,11,12,10,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.3/rA:44ClS3FFFFFO1O1O1NNC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;;;;;;s13;s2s13;s11s14;s15;s16s17;s13;s14;s2s3s4;s1s5s21;s9s11s12;;s10s12s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s19;s19;s19;s20;s20;s20;s11;s22;s12;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000180861 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H14ClF5N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 454.7142159999998 0 1 AuxInfo=1/0/N:20,19,30,28,29,18,17,14,13,26,27,16,15,24,25,22,23,21,1,6,7,5,3,4,11,12,10,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.3/rA:44ClS3FFFFFO1O1O1NNC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;;;;;;s13;s2s13;s11s14;s15;s16s17;s13;s14;s2s3s4;s1s5s21;s9s11s12;;s10s12s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s19;s19;s19;s20;s20;s20;s11;s22;s12;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29887.inp" -scrdir="/scratch/" chk=000180861-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 000180861 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 35 32 19 19 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 1 1 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000207 0.000049 0.106324 0.026108 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.473479e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3157.9375907605 344 800 344 119 119 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.7142159999998 AuxInfo=1/0/N:20,19,30,28,29,18,17,14,13,26,27,16,15,24,25,22,23,21,1,6,7,5,3,4,11,12,10,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.3/rA:44ClS3FFFFFO1O1O1NNC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;;;;;;s13;s2s13;s11s14;s15;s16s17;s13;s14;s2s3s4;s1s5s21;s9s11s12;;s10s12s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s19;s19;s19;s20;s20;s20;s11;s22;s12;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668984 0.000000 3.105543 2.867413 0.000000 3.260293 2.859167 2.284115 0.000000 2.692767 3.170837 3.632413 2.810192 0.000000 13.763175 10.845516 10.708537 11.981320 13.753293 0.000000 13.093834 10.805689 10.189228 10.845760 13.310266 4.860547 0.000000 4.780092 1.667820 3.360955 4.083665 3.470891 11.067629 11.655310 0.000000 9.695659 7.031574 6.728511 8.317304 9.766585 4.297322 6.344373 7.026740 0.000000 11.237988 8.382689 8.189410 8.898264 11.130353 4.126135 2.744548 9.162266 4.219230 0.000000 9.076903 6.085272 5.971820 7.018539 8.914916 4.983109 5.216390 6.637499 2.376922 2.673857 0.000000 11.104851 8.375675 8.038221 9.281710 11.170869 2.752923 4.150415 8.739453 2.321002 2.334475 2.374385 0.000000 6.435135 2.892049 3.651300 3.743492 5.629846 8.654393 8.025985 4.144194 5.432016 5.654407 3.735945 6.108968 0.000000 7.496325 4.198738 4.511782 4.940444 6.969782 7.322856 6.657625 5.222976 4.432064 4.236593 2.427165 4.770059 1.424841 0.000000 5.691737 1.892716 2.936828 3.549995 4.850674 9.009322 8.975358 2.811671 5.310303 6.521545 4.194897 6.501537 1.417153 2.427807 0.000000 7.842827 4.666445 4.749544 5.750140 7.525296 6.310055 6.445816 5.267791 3.023953 3.913313 1.419098 3.745575 2.466872 1.434830 2.776749 0.000000 6.146235 2.792990 3.314245 4.611519 5.616949 8.243750 8.842656 2.917243 4.263492 6.344178 3.749432 5.832606 2.486968 2.852877 1.402972 2.434963 0.000000 7.244060 4.120043 4.244075 5.622872 6.947221 6.857700 7.649219 4.300670 2.916132 5.148208 2.483806 4.441451 2.871487 2.490274 2.418190 1.420233 1.402971 0.000000 6.482842 3.212267 4.177143 3.357466 5.416007 9.831633 8.642082 4.788152 6.886764 6.468926 4.990989 7.318629 1.521624 2.564202 2.567061 3.872327 3.877256 4.392916 0.000000 8.542607 5.460082 5.667649 5.751386 8.049733 7.204573 5.690744 6.646202 5.160483 3.514395 2.815696 4.784434 2.568730 1.520691 3.842037 2.552185 4.372900 3.869501 2.998877 0.000000 2.818241 2.083652 1.406673 1.409612 2.387016 11.577989 11.006727 2.880861 7.652018 8.895665 6.708785 8.929286 3.687422 4.874514 2.973576 5.372236 3.743704 4.911467 3.816384 5.989849 0.000000 1.862035 2.912883 2.410286 2.461175 1.429951 12.819423 12.461726 3.042476 8.741878 10.341819 8.054918 10.215210 5.130605 6.332753 4.235398 6.710290 4.787456 6.048985 5.229521 7.500105 1.525158 0.000000 9.829966 7.023612 6.761885 8.092636 9.827620 3.956941 5.242028 7.310063 1.261102 2.977549 1.381301 1.447778 4.966793 3.750982 5.177365 2.509965 4.411865 3.012435 6.306506 4.176624 7.629087 8.869491 0.000000 13.123072 10.445187 10.074703 11.069679 13.214040 2.433125 2.432418 11.001489 4.766580 2.423134 4.382555 2.465948 7.878942 6.457096 8.553872 5.794114 8.096035 6.747856 8.826421 5.916905 10.934678 12.310629 3.867906 0.000000 11.713101 8.941138 8.642086 9.620412 11.724869 2.945754 2.883647 9.521447 3.646167 1.274287 2.889335 1.391975 6.389187 4.971481 7.050134 4.294685 6.623382 5.297905 7.386718 4.546372 9.462656 10.842725 2.560881 1.504473 0.000000 14.069995 11.293123 11.011064 12.144106 14.138532 1.413638 3.679899 11.692114 5.058763 3.673945 5.237025 3.018085 8.872461 7.473182 9.413081 6.644456 8.802434 7.416192 9.917475 7.087476 11.891958 13.211658 4.435084 1.418848 2.587966 0.000000 13.744236 11.261039 10.757394 11.596203 13.916582 3.691860 1.394395 11.957449 6.020319 2.959507 5.337108 3.717812 8.563160 7.147111 9.384293 6.696680 9.072596 7.777331 9.341789 6.359718 11.611449 13.032029 5.041266 1.422716 2.546860 2.389634 0.000000 15.411191 12.687588 12.366721 13.486844 15.523651 2.399936 4.199872 13.091541 6.396512 4.864888 6.624074 4.403516 10.233191 8.824849 10.805636 8.035384 10.202126 8.814355 11.232853 8.348986 13.264394 14.589789 5.825526 2.495783 3.888439 1.400557 2.806543 0.000000 15.107896 12.660727 12.136582 12.984854 15.318948 4.200412 2.388438 13.337176 7.198571 4.335278 6.705430 4.918948 9.961436 8.544987 10.781867 8.080549 10.443356 9.128709 10.717505 7.726345 13.008770 14.424911 6.309629 2.489759 3.857103 2.787113 1.404652 2.450193 0.000000 15.892013 13.315509 12.879674 13.867577 16.071299 3.689359 3.680747 13.856075 7.353274 5.118922 7.252331 5.187856 10.717734 9.293076 11.424909 8.665487 10.948483 9.584239 11.587715 8.618951 13.775307 15.151287 6.633275 2.872293 4.374899 2.412726 2.425795 1.412237 1.411099 0.000000 5.893140 2.839966 3.405339 4.904494 5.372068 8.859466 9.800421 2.322463 4.729321 7.313583 4.665898 6.569720 3.460858 3.948342 2.159740 3.444945 1.096426 2.190030 4.726567 5.468742 3.786295 4.507777 5.123202 8.923677 7.484737 9.530254 9.962490 10.922352 11.312249 11.743083 0.000000 7.826131 4.968867 4.923247 6.538381 7.688623 6.364328 7.764002 4.846236 2.183631 5.341323 2.725271 4.146109 3.962160 3.471987 3.417364 2.177491 2.177216 1.090831 5.483656 4.729274 5.708892 6.710261 2.712470 6.579552 5.227029 7.071991 7.720627 8.449611 9.013223 9.329774 2.546231 0.000000 7.540870 4.015070 5.267742 4.379515 6.291815 9.758240 8.494582 5.546543 7.199274 6.322635 5.161447 7.399202 2.181296 2.848450 3.334592 4.209851 4.552497 4.907636 1.104539 2.889446 4.869697 6.234077 6.508282 8.713525 7.324756 9.799953 9.186451 11.076643 10.526798 11.397787 5.440307 5.976169 0.000000 6.339783 3.889526 4.154373 3.162510 5.625702 10.093229 8.408535 5.475211 7.244123 6.498010 5.259230 7.505796 2.181290 2.932625 3.256322 4.268886 4.499059 4.911276 1.105515 3.051268 3.922033 5.366774 6.588264 8.865755 7.471955 10.049544 9.241798 11.330212 10.603959 11.571831 5.365116 5.982395 1.783682 0.000000 5.922569 2.616817 4.021940 2.822756 4.522869 10.761387 9.737534 4.272154 7.606854 7.530342 5.891307 8.252397 2.192938 3.487216 2.695881 4.657919 4.096837 4.908091 1.102433 4.088748 3.305363 4.557815 7.152769 9.864761 8.407110 10.918902 10.420448 12.251311 11.800679 12.647588 4.746189 5.981421 1.775393 1.772994 0.000000 8.414453 5.434002 5.759564 5.407958 7.792550 8.236404 6.337341 6.811570 6.229790 4.413538 3.905107 5.861451 2.682160 2.184692 4.089063 3.478155 4.912627 4.672056 2.503224 1.098796 5.882684 7.393182 5.271572 6.834842 5.530715 8.049872 7.139537 9.266249 8.468838 9.441168 5.982980 5.621787 2.230403 2.384287 3.587056 0.000000 8.746443 6.157940 5.868191 6.121307 8.578858 6.893977 4.882915 7.290952 5.064126 3.020041 2.763748 4.416687 3.319123 2.186370 4.491920 2.856706 4.874089 4.208024 3.788810 1.107309 6.390170 7.903484 4.001614 5.361685 4.060720 6.628090 5.669731 7.848248 7.037040 8.014012 5.954753 4.943962 3.827677 3.574285 4.875796 1.772158 0.000000 9.530607 6.121926 6.622239 6.720638 8.881624 6.656156 5.372112 7.228571 5.149377 3.058574 2.830782 4.507720 3.295192 2.189630 4.487944 2.897166 4.890045 4.241760 3.732037 1.107715 6.900576 8.386719 4.085765 5.433062 4.129897 6.538647 5.912859 7.768109 7.237598 8.063275 5.967106 4.988022 3.351447 3.955913 4.779366 1.776197 1.779325 0.000000 9.619343 6.635650 6.535874 7.334907 9.428028 4.916729 4.390548 7.373175 3.229489 1.791395 1.038759 2.421860 4.007519 2.587139 4.758497 2.124191 4.558110 3.407718 5.029137 2.363473 7.212740 8.633026 2.036819 3.871627 2.385120 4.912559 4.649071 6.249566 6.039322 6.718705 5.545522 3.755281 5.046984 5.187321 6.031241 3.444444 2.148008 2.202482 0.000000 2.440849 2.988239 2.714820 3.394800 2.072646 12.635794 12.692919 2.497949 8.451159 10.480705 8.044609 10.121354 5.406657 6.539713 4.284697 6.706033 4.546175 5.837959 5.752812 7.841078 2.170176 1.101296 8.727582 12.334328 10.871555 13.137658 13.154777 14.522723 14.540232 15.175659 4.028686 6.362160 6.731873 6.030118 5.127698 7.865754 8.265116 8.662513 8.729452 0.000000 11.715339 9.078614 8.689395 10.080065 11.857731 2.110670 4.639497 9.293010 2.420761 3.240777 3.257654 1.024744 6.975251 5.683586 7.237495 4.546591 6.425718 5.023272 8.245733 5.792593 9.635503 10.853781 2.060329 2.610095 2.094249 2.681221 3.947414 3.992909 4.950894 4.961597 7.046534 4.525186 8.354125 8.458598 9.144561 6.875392 5.426920 5.506941 3.432013 10.681043 0.000000 16.119147 13.332274 13.075974 14.279682 16.209315 2.602700 5.292235 13.632190 6.822551 5.790467 7.330373 5.053641 10.983031 9.596223 11.468739 8.718785 10.777359 9.384616 12.042201 9.218168 13.980339 15.264556 6.413437 3.468090 4.748132 2.161270 3.898706 1.092637 3.452994 2.198179 11.428966 8.925415 11.887999 12.199894 13.033368 10.164604 8.774841 8.609906 7.055196 15.132782 4.480081 0.000000 15.599859 13.291363 12.687408 13.426674 15.861600 5.292915 2.589263 14.055234 8.127174 4.987800 7.465222 5.843530 10.532580 9.137775 11.433324 8.797221 11.186270 9.910367 11.177754 8.197221 13.547950 14.985177 7.187650 3.462621 4.705686 3.879488 2.159393 3.451317 1.092832 2.194082 12.090870 9.863915 10.966277 10.977376 12.274161 8.841495 7.450064 7.747299 6.724850 15.165729 5.948544 4.376534 0.000000 16.956179 14.408434 13.955549 14.940291 17.160649 4.570040 4.558893 14.944969 8.388364 6.186413 8.345513 6.260367 11.802345 10.377612 12.518088 9.758903 12.037342 10.669663 12.651145 9.672546 14.860362 16.236274 7.707459 3.965929 5.468248 3.407707 3.418745 2.173346 2.173137 1.093645 12.823291 10.395106 12.440531 12.620665 13.715963 10.468870 9.058481 9.101804 7.807200 16.261009 5.979107 2.537056 2.532239 0.000000 C18H14ClF5N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 454.7142159999998 AuxInfo=1/0/N:20,19,30,28,29,18,17,14,13,26,27,16,15,24,25,22,23,21,1,6,7,5,3,4,11,12,10,9,8,2/E:(4,5)(10,11)(20,21)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.3,27.1,28.1,29.1,30.3/rA:44ClS3FFFFFO1O1O1NNC3C3C3C3C3C3CCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;s2;;;;;;s13;s2s13;s11s14;s15;s16s17;s13;s14;s2s3s4;s1s5s21;s9s11s12;;s10s12s24;s6s24;s7s24;s26;s27;s28s29;s17;s18;s19;s19;s19;s20;s20;s20;s11;s22;s12;s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3755103 0.0401634 0.0391301 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= 23436 NPrTT= 119986 LenC2= 16312 LenP2D= 48987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 3.55D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 300 301 301 301 301 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2384.13310981895 -2382.46833028215 1.664779536799 -2383.92490334778 -1.456573065635 -2382.17032590639 1.754577441389 -2384.85443182508 -2.684105918690 -2384.85925253016 -0.004820705076 -2384.87769521215 -0.018442681985 -2384.88217718655 -0.004481974408 -2384.88327409130 -0.001096904748 -2384.88379525960 -0.000521168294 -2384.88516822518 -0.001372965583 -2384.88528053380 -0.000112308618 -2384.88539916463 -0.000118630836 -2384.88540455016 -0.000005385526 -2384.88528129177 0.000123258385 -2384.88529890572 -0.000017613944 -2384.88528632146 0.000012584253 -2384.88529945601 -0.000013134550 -2384.88530010232 -0.000000646303 -2384.88530010922 -0.000000006903 -2384.88530010995 -0.000000000728 -2384.88530011005 -0.000000000104 -2384.88530011002 0.000000000027 -2384.88530011 23 2.375677114699e+03 -1.194028168522e+04 4.021781679646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378334 IEndB= 378334 NGot= 939524096 MDV= 939281083 LenX= 939281083 LenY= 939162306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 9.33D+02 1.11D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 4.57D+02 3.64D+00. 132 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.93D+00 1.13D-01. 132 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.84D-03 3.87D-03. 117 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 4.94D-07 4.54D-05. 34 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 4.87D-11 4.50D-07. 3 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.14D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 682 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.064 2.799 245.892 5.561 -3.978 161.670 690.553 -4.675 611.789 23.764 -7.487 305.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7000.300S 2017-09-20T06:26:56.000+02:00 -100.72182 -88.21120 -24.32488 -24.31965 -24.31940 -24.30962 -24.29982 -18.78912 -18.76461 -18.75472 -14.07601 -14.05537 -10.10661 -10.06433 -10.06307 -10.06156 -10.04512 -10.04216 -9.98430 -9.97125 -9.96816 -9.96120 -9.95874 -9.94673 -9.94477 -9.93667 -9.91977 -9.91347 -9.91105 -9.90854 -9.20048 -7.80769 -7.02694 -7.01247 -7.01178 -5.82797 -5.82659 -5.82058 -1.17810 -1.15391 -1.14334 -1.12927 -1.12356 -1.01025 -0.98528 -0.90598 -0.89110 -0.87633 -0.84261 -0.80497 -0.80186 -0.75440 -0.73106 -0.73039 -0.72582 -0.71182 -0.66917 -0.66402 -0.63982 -0.62852 -0.61141 -0.60100 -0.59419 -0.58514 -0.55075 -0.54368 -0.52876 -0.52308 -0.52271 -0.50862 -0.50785 -0.49776 -0.49148 -0.47649 -0.47292 -0.47071 -0.46391 -0.45072 -0.44343 -0.43516 -0.43327 -0.43077 -0.42251 -0.41303 -0.40754 -0.40534 -0.39381 -0.39167 -0.39037 -0.38782 -0.38572 -0.38179 -0.37763 -0.37560 -0.37225 -0.37027 -0.36242 -0.36194 -0.35918 -0.35243 -0.35007 -0.34345 -0.34050 -0.33634 -0.33355 -0.32793 -0.31781 -0.29340 -0.28878 -0.28366 -0.28208 -0.26908 -0.26629 -0.26002 -0.24401 -0.23315 -0.22755 -0.21614 -0.20804 -0.12456 -0.10573 -0.08376 -0.06676 -0.05190 -0.05018 -0.04244 -0.03954 -0.02698 -0.01975 0.00022 0.00244 0.03821 0.04144 0.05362 0.06660 0.07672 0.08367 0.09501 0.09553 0.09682 0.09997 0.10716 0.10921 0.11267 0.11564 0.12803 0.13048 0.13360 0.14557 0.15243 0.15580 0.16004 0.16662 0.17041 0.18036 0.18489 0.18822 0.19177 0.20085 0.20896 0.21648 0.22099 0.22340 0.23533 0.23933 0.24440 0.25108 0.26185 0.26493 0.26865 0.27422 0.27904 0.28268 0.28538 0.29358 0.29554 0.29957 0.30191 0.30690 0.30957 0.31371 0.31920 0.32329 0.32528 0.32962 0.33538 0.34088 0.34247 0.34520 0.35002 0.35377 0.35730 0.36270 0.36848 0.37568 0.38047 0.38310 0.39061 0.39499 0.39951 0.40622 0.41345 0.41961 0.42272 0.43235 0.43737 0.45044 0.45610 0.47753 0.47945 0.48351 0.49917 0.49989 0.50908 0.51366 0.52483 0.53844 0.54125 0.55631 0.55781 0.56808 0.57040 0.58176 0.58956 0.60149 0.61190 0.61946 0.64272 0.64849 0.65420 0.66059 0.66815 0.67558 0.68347 0.69299 0.71324 0.71590 0.73027 0.73394 0.75323 0.76130 0.77338 0.78181 0.79247 0.79745 0.81531 0.82148 0.84097 0.84349 0.85292 0.86160 0.87931 0.88037 0.89400 0.89724 0.90543 0.90768 0.91745 0.92485 0.93025 0.93686 0.94913 0.95459 0.96721 0.97964 0.98735 0.99073 1.00438 1.01295 1.03015 1.03283 1.04748 1.05466 1.06580 1.07141 1.07439 1.07854 1.09174 1.10015 1.10293 1.11685 1.12925 1.13904 1.14535 1.15555 1.16186 1.18461 1.19108 1.21051 1.23546 1.25158 1.30987 1.32170 1.35168 1.37460 1.39224 1.43491 1.47281 1.50796 1.69208 1.73628 1.80878 1.85781 1.85887 1.93405 1.96732 5.07640 5.13442 5.17091 5.86907 5.87934 5.89557 7.51512 8.67361 22.19829 22.27307 22.29819 22.38709 22.46572 22.47424 22.49157 22.50738 22.56945 22.58273 22.58699 22.61203 22.61698 22.63508 22.66702 22.71074 22.72779 22.80684 31.43823 31.50847 41.43827 41.51972 41.53446 52.90268 52.91640 52.93130 52.95906 52.96750 191.78171 217.55107 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl S F F F F F O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.024599 0.625530 -0.134937 -0.144392 -0.155847 -0.198454 -0.158360 -0.597794 -0.257704 -0.264682 -0.493965 -0.454775 0.418498 0.128337 -0.478845 0.357395 -0.171547 -0.358977 -0.831289 -0.857599 0.220928 -0.251749 0.237049 -0.076889 0.209283 0.281264 0.266524 -0.370371 -0.376704 -0.142080 0.298764 0.311015 0.241844 0.254993 0.235011 0.261470 0.249642 0.248425 0.409063 0.324675 0.376128 0.272547 0.271654 0.252321 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl S F F F F F O O O N N C C C C C C C C C C C C C C C C C C 0.024599 0.625530 -0.134937 -0.144392 -0.155847 -0.198454 -0.158360 -0.597794 -0.257704 -0.264682 -0.084903 -0.078646 0.418498 0.128337 -0.478845 0.357395 0.127217 -0.047962 -0.099441 -0.098062 0.220928 0.072925 0.237049 -0.076889 0.209283 0.281264 0.266524 -0.097824 -0.105050 0.110241 0.00000 4.29269950e+00 1.16672229e+00 -6.38386753e-02 4.64064043e+02 2.79900017e+00 2.45891726e+02 5.56130575e+00 -3.97769116e+00 1.61669733e+02 -6.1860 -3.2154 -0.0019 -0.0005 0.0010 2.3969 10.5402 13.5693 17.3653 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0916 13.4764 17.2984 28.2532 35.4136 43.5573 50.2849 60.4585 76.8593 93.1130 99.5806 114.1830 129.6887 133.0789 140.2116 153.5978 160.5755 183.3679 191.1124 193.3495 204.2044 216.5633 228.6014 233.2201 247.3905 261.3410 276.7736 286.4884 295.6817 327.1177 328.0164 346.3219 362.4667 378.1379 393.2500 403.0269 416.7849 432.2603 475.1240 485.8534 500.5390 502.8642 511.7307 528.4749 532.6711 563.5765 575.5493 585.1649 601.0910 623.3435 662.4075 669.7055 673.2953 720.9469 723.5893 743.6930 760.1703 761.1872 787.1751 805.2571 807.3693 810.4352 835.0822 864.6200 871.1943 884.8138 891.3166 895.8063 946.1541 970.0391 971.5630 972.7143 995.4805 1000.2291 1018.4897 1043.1936 1047.2804 1052.4141 1082.5541 1115.2712 1143.6081 1162.7415 1168.1487 1185.6121 1191.8754 1209.1976 1214.3476 1219.0057 1233.8478 1258.9447 1297.3429 1311.8300 1373.6056 1375.7198 1401.6804 1405.4967 1424.9338 1434.5998 1437.1991 1439.2712 1459.2983 1464.6400 1470.9443 1491.6726 1503.7721 1542.6366 1573.7190 1585.5555 1588.8462 1619.5745 1624.4514 1676.6502 2973.8592 2987.8985 3041.4602 3068.6352 3089.5040 3104.9661 3121.7552 3133.2972 3164.7970 3184.6236 3194.7441 3195.6045 3230.7653 3519.4005 9.7312 11.5949 13.9061 9.3211 6.7266 8.1764 6.7179 8.7631 6.5259 10.0448 6.6402 3.9348 10.4453 6.6471 1.7630 13.8576 2.4865 1.3777 2.9045 9.2342 9.3736 10.1187 4.8471 11.3112 8.3449 4.4343 5.7224 8.7406 7.3887 15.0259 14.6248 8.3713 2.5759 9.5176 10.9163 10.3046 9.0738 10.3389 5.5694 4.7488 5.9570 5.9503 3.5792 5.4880 12.9393 6.9518 5.3682 5.9098 4.0947 5.1587 2.2117 11.2686 3.4065 6.9732 7.9937 2.3145 3.1111 2.4151 5.4996 2.7372 4.9733 9.9844 5.7768 4.5710 1.3719 1.3980 4.0262 1.2400 4.7971 3.0137 1.4960 6.6378 1.4729 1.3288 1.4298 9.3529 1.6508 2.4595 2.1578 2.4687 3.0309 6.3546 1.1273 2.1996 2.0224 2.1683 2.8277 1.1779 4.0412 2.8929 2.9125 1.2775 6.1430 10.8008 1.3189 1.2931 3.0532 2.2825 2.7396 2.6644 2.3773 1.1202 1.2205 1.1378 1.1169 3.0457 4.4304 6.7038 6.1584 3.9717 4.2957 4.0019 1.0421 1.0381 1.0974 1.0980 1.0978 1.0870 1.0931 1.0907 1.0884 1.0932 1.0998 1.0945 1.0819 1.0779 0.0006 0.0012 0.0025 0.0044 0.0050 0.0091 0.0100 0.0189 0.0227 0.0513 0.0388 0.0302 0.1035 0.0694 0.0204 0.1926 0.0378 0.0273 0.0625 0.2034 0.2303 0.2796 0.1492 0.3625 0.3009 0.1784 0.2583 0.4227 0.3806 0.9473 0.9271 0.5916 0.1994 0.8018 0.9946 0.9862 0.9287 1.1382 0.7407 0.6605 0.8793 0.8865 0.5522 0.9031 2.1631 1.3009 1.0477 1.1923 0.8717 1.1810 0.5718 2.9777 0.9099 2.1354 2.4659 0.7542 1.0592 0.8244 2.0078 1.0458 1.9100 3.8638 2.3735 2.0133 0.6135 0.6449 1.8845 0.5863 2.5302 1.6708 0.8320 3.7004 0.8600 0.7832 0.8738 5.9969 1.0668 1.6050 1.4899 1.8092 2.3355 5.0618 0.9063 1.8217 1.6927 1.8679 2.4568 1.0312 3.6248 2.7015 2.8882 1.2953 6.8289 12.0439 1.5268 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