Gaussian 09 GINC-KIMIK2033 CBGUSER 000234965 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 339.08879999999976 0 1 AuxInfo=1/0/N:23,21,20,19,18,16,17,10,11,22,14,13,9,8,15,12,1,2,7,6,5,4,3/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39ClClO1O1O1NNC3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s3s8;s12;s13;s4s9s14;s1s10;s2s11;s13;s14;s18;s19s20;s5s7;s22;s10;s10;s11;s11;s16;s16;s17;s17;s18;s7;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27276.inp" -scrdir="/scratch/" chk=000234965.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000234965 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 16 17 12 15 22 8 10 11 9 22 33 9 12 15 16 24 25 17 26 27 13 14 18 15 19 28 29 30 31 20 32 21 34 21 35 36 23 37 38 39 1.7931 1.7868 1.2087 1.2168 1.2171 1.3677 1.4884 1.4903 1.4429 1.4231 1.0281 1.3826 1.5427 1.4802 1.5249 1.1172 1.1164 1.5317 1.1156 1.1189 1.485 1.4057 1.3968 1.5001 1.3946 1.1169 1.1069 1.1047 1.1124 1.4023 1.0919 1.403 1.094 1.396 1.0905 1.091 1.5015 1.1022 1.0962 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 9 9 22 6 6 9 7 7 8 6 6 6 16 16 24 6 6 6 17 17 26 3 3 8 12 12 14 13 13 15 4 4 9 1 1 1 10 10 28 2 2 2 11 11 30 13 13 20 14 14 21 18 18 21 19 19 20 5 5 7 22 22 22 37 37 38 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 11 11 22 33 33 9 12 12 8 15 15 16 24 25 24 25 25 17 26 27 26 27 27 8 13 13 14 18 18 15 19 19 9 14 14 10 28 29 28 29 29 11 30 31 30 31 31 20 32 32 21 34 34 21 35 35 20 36 36 7 23 23 37 38 39 38 39 39 122.9297 122.8253 114.1426 119.1613 110.7519 116.7281 128.408 117.2018 114.3601 124.3704 113.3205 122.3088 111.2509 110.295 109.0188 110.063 110.7772 105.2673 110.2134 111.4956 109.0917 110.2167 110.841 104.8687 121.6289 123.2287 115.0971 118.517 121.0076 120.4363 119.0409 120.0458 120.9127 122.0701 121.2983 116.6145 109.8765 108.1606 107.7954 112.4441 111.6908 106.6786 107.959 108.0847 107.9741 112.7605 111.3128 108.5915 119.3402 120.1241 120.5353 119.556 119.5909 120.8528 120.2732 119.6282 120.0978 120.3359 119.6016 120.062 121.5254 123.5635 114.6553 110.2814 113.6516 110.8991 107.4579 106.5038 107.7293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 22 22 33 33 9 9 33 33 6 6 12 12 6 6 9 9 7 7 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 8 8 12 12 18 18 12 12 14 14 13 13 19 19 13 13 15 15 13 13 32 32 14 14 34 34 18 18 35 35 5 5 5 7 7 7 6 6 6 6 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 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 22 22 22 22 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 23 9 12 9 12 16 24 25 16 24 25 17 26 27 17 26 27 8 15 8 15 5 23 5 23 7 15 7 15 3 13 3 13 4 14 4 14 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 14 18 14 18 15 19 15 19 20 32 20 32 4 9 4 9 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 37 38 39 37 38 39 -12.9047 169.2204 170.9906 -6.8843 -77.3277 45.1019 160.2168 99.0856 -138.4848 -23.3699 -85.2602 37.4767 152.8269 98.3223 -138.9409 -23.5907 107.4196 -72.7952 -112.9225 66.8628 -28.9217 156.69 -166.252 19.3597 -15.6999 164.5334 162.2253 -17.5413 40.9769 -141.3953 -137.1952 40.4325 -11.282 167.2334 168.5083 -12.9764 -75.5207 45.0052 164.9054 161.9159 -77.5583 42.3419 45.9141 166.4399 -73.6599 -166.7492 -47.4174 74.9134 69.7667 -170.9014 -48.5707 -45.8778 73.454 -164.2152 144.9786 -32.7554 -32.6067 149.6593 1.6249 -178.0904 179.3723 -0.343 178.8382 -0.9326 1.1475 -178.6233 -159.6562 21.8161 20.0565 -158.4712 -0.6165 179.1873 179.6737 -0.5225 -0.9979 179.3182 178.7719 -0.9119 0.766 -179.4735 -179.0353 0.7252 0.0443 -179.715 179.7267 -0.0326 -8.8112 -129.5423 108.9179 165.4478 44.7167 -76.8231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 79930 LenC2= 13737 LenP2D= 42863. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.32D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00267 0.00354 0.00470 0.00780 0.00799 0.01077 0.01161 0.01184 0.01419 0.01610 0.01647 0.01675 0.01797 0.01898 0.02078 0.02090 0.02096 0.02103 0.02116 0.02119 0.02676 0.03445 0.04062 0.04185 0.04640 0.05025 0.05286 0.05497 0.05568 0.05570 0.05819 0.05895 0.07045 0.07351 0.07581 0.09021 0.09449 0.12986 0.13264 0.15007 0.15792 0.15854 0.15969 0.15999 0.16000 0.16001 0.16010 0.16034 0.16084 0.16122 0.16357 0.21991 0.21997 0.22072 0.22309 0.22587 0.23123 0.23508 0.24082 0.24291 0.24429 0.24650 0.24829 0.24858 0.24991 0.25317 0.25497 0.26142 0.26948 0.27422 0.27679 0.29245 0.31037 0.31362 0.31762 0.31895 0.32053 0.32128 0.32402 0.32533 0.32709 0.32910 0.33034 0.33214 0.33404 0.33474 0.33504 0.34089 0.34359 0.34596 0.34694 0.34746 0.34944 0.35436 0.38908 0.39510 0.40927 0.41664 0.42534 0.43076 0.44866 0.45664 0.45776 0.46362 0.48550 0.75226 0.82834 0.96151 0.99024 1.33189 RFO step: Lambda=-2.08482948D-07. 1 2 3 0.00195770 0.00000224 0.00000000 0.00000191 0.00000014 0.00000014 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 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 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 3.58802 3.56505 2.40080 2.41753 2.38803 2.62204 2.81679 2.82672 2.72976 2.65893 1.93750 2.66906 2.88397 2.78826 2.89572 2.08257 2.08394 2.90446 2.07497 2.08053 2.81121 2.68086 2.67817 2.82176 2.66886 2.07384 2.07864 2.08049 2.07512 2.66477 2.06779 2.66807 2.06777 2.67950 2.06919 2.06970 2.87410 2.07941 2.08810 2.08917 2.10834 2.17926 1.98857 2.11540 2.01028 2.02796 2.19437 2.07005 2.01850 2.16368 1.97913 2.14005 1.97896 1.91302 1.88339 1.87619 1.92436 1.88605 1.92638 1.94677 1.87161 1.91045 1.92523 1.88267 2.12569 2.10092 2.05634 2.10129 2.08455 2.09688 2.08251 2.09378 2.10512 2.10923 2.10892 2.06503 1.94453 1.86045 1.83486 1.96873 1.93090 1.91850 1.89665 1.84467 1.84843 1.96558 1.94889 1.95183 2.08954 2.07415 2.11948 2.09138 2.06611 2.12565 2.09546 2.09371 2.09401 2.09888 2.09288 2.09139 2.11963 2.15292 2.01043 1.91378 1.97171 1.89062 1.91090 1.88814 1.88667 -0.34701 2.82049 2.92946 -0.18623 -1.29164 0.80484 2.85481 1.72894 -2.45776 -0.40780 -1.48782 0.64003 2.69770 1.78049 -2.37485 -0.31718 2.05701 -1.11138 -1.62979 1.48500 -0.47752 2.68512 -3.06872 0.09393 -0.33205 2.83874 2.78431 -0.32808 0.49101 -2.67412 -2.62726 0.49080 0.00822 -3.13238 3.12343 -0.01718 -1.14792 0.94377 3.10080 3.01798 -1.17352 0.98351 0.96593 3.05762 -1.06854 -3.00118 -0.96356 1.24946 1.13286 -3.11270 -0.89968 -0.93605 1.10158 -2.96859 2.80473 -0.30420 -0.31368 2.86058 -0.04006 -3.11788 3.06864 -0.00918 3.13697 -0.01016 0.02796 -3.11917 -2.92656 0.21404 0.15083 -2.99175 -0.01569 3.11609 -3.09267 0.03911 -0.02189 3.12077 3.12539 -0.01514 0.02180 -3.12834 -3.10963 0.02342 -0.00295 -3.13601 3.13758 0.00452 -0.47344 -2.61002 1.58360 2.64665 0.51007 -1.57949 -0.00003 -0.00001 -0.00005 -0.00006 -0.00011 -0.00002 -0.00005 0.00000 -0.00001 0.00012 0.00001 0.00006 0.00006 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00013 0.00000 -0.00013 -0.00002 0.00003 -0.00002 0.00010 -0.00005 -0.00005 0.00003 -0.00005 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00009 -0.00010 -0.00012 -0.00016 -0.00022 0.00001 0.00016 0.00005 0.00032 0.00005 -0.00009 0.00021 -0.00010 -0.00010 0.00006 0.00002 -0.00014 0.00003 0.00004 -0.00007 -0.00011 0.00004 0.00003 0.00000 0.00010 0.00005 0.00003 0.00003 -0.00008 0.00001 -0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00010 0.00011 -0.00016 -0.00027 -0.00016 -0.00019 0.00003 -0.00004 0.00000 -0.00005 -0.00003 0.00008 0.00012 -0.00003 -0.00001 -0.00034 0.00023 0.00003 -0.00006 -0.00009 -0.00019 0.00018 0.00017 -0.00001 -0.00002 0.00012 -0.00009 0.00013 -0.00007 -0.00005 0.00003 0.00005 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-0.00004 -0.00019 -0.00014 -0.00025 -0.00019 -0.00123 -0.00134 -0.00130 -0.00130 -0.00140 -0.00137 -0.00003 0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00009 -0.00002 0.00005 0.00012 0.00000 0.00008 0.00008 0.00000 0.00006 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00025 0.00002 -0.00024 -0.00007 0.00009 -0.00006 0.00014 -0.00002 -0.00012 -0.00003 0.00000 0.00003 -0.00004 -0.00005 -0.00009 0.00015 -0.00012 0.00016 0.00005 -0.00007 -0.00013 0.00011 -0.00002 0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00006 0.00001 0.00005 0.00004 -0.00005 0.00000 0.00004 0.00001 0.00004 -0.00004 -0.00002 -0.00003 0.00009 0.00004 0.00000 -0.00001 -0.00003 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00007 0.00008 -0.00010 0.00003 -0.00010 0.00001 0.00084 0.00117 0.00052 0.00085 -0.00050 -0.00036 -0.00026 -0.00020 -0.00006 0.00004 -0.00083 -0.00070 -0.00076 -0.00116 -0.00104 -0.00109 -0.00014 -0.00026 -0.00023 -0.00034 0.00011 0.00012 0.00015 0.00016 0.00019 0.00032 -0.00013 0.00000 0.00035 -0.00004 0.00065 0.00025 -0.00001 -0.00015 -0.00013 -0.00027 -0.00029 -0.00028 -0.00036 -0.00032 -0.00030 -0.00038 -0.00053 -0.00051 -0.00059 0.00032 0.00041 0.00028 0.00030 0.00039 0.00026 0.00018 0.00027 0.00014 -0.00063 -0.00066 -0.00024 -0.00027 -0.00006 -0.00009 -0.00003 -0.00006 0.00010 0.00011 0.00007 0.00008 0.00017 0.00031 0.00020 0.00034 0.00001 -0.00007 -0.00002 -0.00010 -0.00002 -0.00004 -0.00003 -0.00005 0.00004 0.00009 0.00012 0.00017 -0.00003 -0.00008 -0.00002 -0.00006 -0.00273 -0.00287 -0.00287 -0.00274 -0.00288 -0.00288 -0.00008 -0.00005 -0.00012 -0.00011 -0.00020 -0.00025 -0.00009 0.00014 0.00009 0.00043 0.00005 -0.00001 0.00029 -0.00010 -0.00004 0.00007 0.00002 -0.00013 0.00003 0.00003 -0.00007 -0.00014 0.00007 0.00005 -0.00001 0.00008 0.00004 0.00004 0.00001 -0.00008 0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00005 -0.00001 0.00035 0.00013 -0.00039 -0.00034 -0.00007 -0.00025 0.00017 -0.00006 -0.00012 -0.00008 -0.00004 0.00011 0.00008 -0.00008 -0.00011 -0.00019 0.00012 0.00018 -0.00001 -0.00016 -0.00032 0.00028 0.00015 0.00005 -0.00003 0.00012 -0.00009 0.00015 -0.00008 -0.00005 -0.00003 0.00006 -0.00003 0.00006 0.00003 -0.00009 0.00013 0.00005 -0.00012 0.00006 -0.00020 0.00007 -0.00004 -0.00003 -0.00001 0.00011 0.00008 -0.00011 0.00002 -0.00008 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 -0.00009 0.00013 -0.00004 0.00024 0.00013 -0.00030 -0.00001 -0.00014 0.00006 0.00152 0.00234 0.00073 0.00154 -0.00069 -0.00094 -0.00082 0.00005 -0.00019 -0.00008 -0.00147 -0.00123 -0.00146 -0.00227 -0.00203 -0.00226 0.00058 0.00027 -0.00076 -0.00107 -0.00060 -0.00053 0.00070 0.00077 0.00010 0.00044 -0.00070 -0.00036 -0.00100 -0.00073 -0.00027 0.00000 0.00004 0.00044 -0.00027 0.00013 -0.00056 -0.00036 -0.00037 -0.00038 -0.00018 -0.00019 -0.00055 -0.00035 -0.00036 0.00086 0.00086 0.00086 0.00088 0.00087 0.00088 0.00055 0.00055 0.00055 0.00081 0.00037 0.00054 0.00011 -0.00078 -0.00073 -0.00034 -0.00029 0.00059 0.00048 0.00015 0.00005 0.00088 0.00048 0.00084 0.00043 0.00018 0.00013 0.00023 0.00018 0.00011 0.00015 0.00022 0.00026 0.00008 0.00007 0.00013 0.00012 -0.00023 -0.00022 -0.00026 -0.00025 -0.00395 -0.00421 -0.00417 -0.00403 -0.00429 -0.00424 3.58794 3.56500 2.40068 2.41742 2.38783 2.62179 2.81670 2.82686 2.72985 2.65937 1.93755 2.66906 2.88427 2.78815 2.89569 2.08264 2.08396 2.90433 2.07500 2.08056 2.81114 2.68072 2.67824 2.82181 2.66885 2.07392 2.07868 2.08053 2.07513 2.66469 2.06780 2.66804 2.06776 2.67952 2.06918 2.06969 2.87408 2.07947 2.08805 2.08916 2.10868 2.17940 1.98818 2.11505 2.01021 2.02771 2.19454 2.06999 2.01838 2.16359 1.97909 2.14017 1.97905 1.91294 1.88328 1.87600 1.92448 1.88623 1.92637 1.94661 1.87129 1.91074 1.92538 1.88272 2.12566 2.10105 2.05625 2.10144 2.08447 2.09683 2.08248 2.09384 2.10508 2.10929 2.10895 2.06494 1.94466 1.86050 1.83474 1.96880 1.93070 1.91857 1.89660 1.84463 1.84842 1.96569 1.94897 1.95172 2.08956 2.07407 2.11954 2.09137 2.06613 2.12565 2.09546 2.09375 2.09398 2.09887 2.09292 2.09136 2.11954 2.15305 2.01039 1.91401 1.97184 1.89032 1.91089 1.88800 1.88673 -0.34548 2.82283 2.93019 -0.18469 -1.29234 0.80390 2.85399 1.72899 -2.45795 -0.40787 -1.48929 0.63880 2.69624 1.77822 -2.37687 -0.31944 2.05759 -1.11112 -1.63056 1.48393 -0.47813 2.68459 -3.06802 0.09470 -0.33196 2.83918 2.78361 -0.32844 0.49001 -2.67485 -2.62753 0.49080 0.00826 -3.13194 3.12316 -0.01705 -1.14848 0.94341 3.10043 3.01760 -1.17370 0.98332 0.96537 3.05726 -1.06890 -3.00032 -0.96270 1.25033 1.13374 -3.11183 -0.89880 -0.93549 1.10213 -2.96803 2.80554 -0.30383 -0.31314 2.86068 -0.04084 -3.11861 3.06830 -0.00947 3.13756 -0.00967 0.02811 -3.11913 -2.92568 0.21452 0.15167 -2.99132 -0.01551 3.11621 -3.09244 0.03929 -0.02178 3.12092 3.12561 -0.01488 0.02188 -3.12826 -3.10950 0.02354 -0.00318 -3.13622 3.13731 0.00427 -0.47739 -2.61423 1.57944 2.64262 0.50578 -1.58374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000024 0.009475 0.001958 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.100346e-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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 16 17 12 15 22 8 10 11 9 22 33 9 12 15 16 24 25 17 26 27 13 14 18 15 19 28 29 30 31 20 32 21 34 21 35 36 23 37 38 39 1.8987 1.8865 1.2705 1.2793 1.2637 1.3875 1.4906 1.4958 1.4445 1.407 1.0253 1.4124 1.5261 1.4755 1.5324 1.102 1.1028 1.537 1.098 1.101 1.4876 1.4186 1.4172 1.4932 1.4123 1.0974 1.1 1.1009 1.0981 1.4101 1.0942 1.4119 1.0942 1.4179 1.095 1.0952 1.5209 1.1004 1.105 1.1055 -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 = 0.0001|-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 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 8 8 10 9 9 22 6 6 9 7 7 8 6 6 6 16 16 24 6 6 6 17 17 26 3 3 8 12 12 14 13 13 15 4 4 9 1 1 1 10 10 28 2 2 2 11 11 30 13 13 20 14 14 21 18 18 21 19 19 20 5 5 7 22 22 22 37 37 38 6 6 6 7 7 7 8 8 8 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 10 11 11 22 33 33 9 12 12 8 15 15 16 24 25 24 25 25 17 26 27 26 27 27 8 13 13 14 18 18 15 19 19 9 14 14 10 28 29 28 29 29 11 30 31 30 31 31 20 32 32 21 34 34 21 35 35 20 36 36 7 23 23 37 38 39 38 39 39 120.7988 124.8625 113.9367 121.2033 115.1805 116.1935 125.7279 118.6052 115.6517 123.9696 113.3958 122.616 113.3863 109.6082 107.9104 107.4979 110.2575 108.0628 110.3736 111.5417 107.2356 109.461 110.3073 107.8692 121.7928 120.374 117.8194 120.395 119.436 120.1425 119.3188 119.9647 120.6142 120.8499 120.8324 118.3177 111.4134 106.5959 105.13 112.8 110.6324 109.9218 108.6699 105.6915 105.9075 112.6193 111.6633 111.8313 119.7217 118.8403 121.4373 119.8271 118.3794 121.791 120.0612 119.9608 119.9779 120.2572 119.9132 119.8278 121.4458 123.3532 115.1893 109.6512 112.9707 108.3245 109.4865 108.1824 108.0982 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 8 8 8 11 11 11 8 8 8 10 10 10 22 22 33 33 9 9 33 33 6 6 12 12 6 6 9 9 7 7 8 8 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 3 3 8 8 12 12 18 18 12 12 14 14 13 13 19 19 13 13 15 15 13 13 32 32 14 14 34 34 18 18 35 35 5 5 5 7 7 6 6 6 6 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 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 9 9 9 9 22 22 22 22 9 9 9 9 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 13 13 13 13 14 14 14 14 18 18 18 18 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 23 9 12 9 12 16 24 25 16 24 25 17 26 27 17 26 27 8 15 8 15 5 23 5 23 7 15 7 15 3 13 3 13 4 14 4 14 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 14 18 14 18 15 19 15 19 20 32 20 32 4 9 4 9 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 37 38 39 37 38 -19.8821 161.6021 167.8458 -10.67 -74.0056 46.114 163.5686 99.0608 -140.8195 -23.3649 -85.2455 36.6712 154.5668 102.0145 -136.0687 -18.1731 117.8578 -63.6777 -93.3804 85.0842 -27.36 153.8463 -175.8246 5.3817 -19.0253 162.6478 159.5292 -18.7977 28.1326 -153.2158 -150.5309 28.1208 0.4711 -179.4724 178.9592 -0.9842 -65.7708 54.074 177.6626 172.9173 -67.2378 56.3508 55.3437 175.1885 -61.2229 -171.9551 -55.2079 71.5889 64.9081 -178.3447 -51.5479 -53.6315 63.1157 -170.0875 160.6992 -17.4294 -17.9725 163.8989 -2.2951 -178.6411 175.8202 -0.5258 179.7354 -0.5821 1.602 -178.7155 -167.6797 12.2638 8.6419 -171.4146 -0.8988 178.5386 -177.1968 2.2406 -1.2541 178.8069 179.0718 -0.8672 1.2489 -179.2404 -178.1688 1.3419 -0.169 -179.6801 179.77 0.2589 -27.1259 -149.5432 90.7338 151.642 29.2246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 339.08879999999976 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0.07855 1.17451 0.81361 0.78690 0.40798 0.94540 0.79636 0.76978 0.19986 0.16228 0.12206 1.17428 0.81373 0.75273 0.44792 0.90203 0.93399 0.80534 -0.12434 -0.21840 0.17847 1.17432 0.81372 0.75581 0.45929 0.92646 0.91751 0.77990 -0.03535 -0.27904 0.19570 1.17446 0.81367 0.78474 0.32016 0.93406 0.87840 0.72276 0.20697 0.09399 0.17084 1.17437 0.81407 0.73298 0.76637 0.99467 0.77761 0.85808 0.29606 0.05142 0.11318 1.17436 0.81410 0.73160 0.78023 0.93690 0.77203 0.92431 0.25830 0.08974 0.15630 1.17436 0.81395 0.75503 0.54857 0.91174 0.95423 0.75717 0.05262 0.19847 0.21891 1.17436 0.81397 0.75432 0.55728 0.91178 0.96225 0.75126 0.05401 0.19420 0.21333 1.17439 0.81411 0.75727 0.52124 0.92292 0.93505 0.76110 0.07393 0.04662 0.21934 1.17440 0.81410 0.75849 0.52470 0.94004 0.92084 0.75301 0.15446 -0.04235 0.22483 1.17456 0.81403 0.79873 0.23541 0.74907 0.89130 0.84405 0.12263 0.05626 0.06326 1.17415 0.81430 0.72553 0.71412 0.92423 0.88296 0.95170 0.20798 0.16123 0.25720 0.50227 0.22669 0.50692 0.23482 0.50688 0.22755 0.50280 0.22697 0.49494 0.17533 0.50719 0.22354 0.51020 0.23016 0.50058 0.17700 0.51407 0.21083 0.49161 0.19501 0.51118 0.20269 0.51690 0.24073 0.51690 0.24003 0.50464 0.23715 0.50923 0.25242 0.50344 0.23265 0.0017 2.2959 0.8715 2.4558 -130.0831 -152.7753 -163.0570 22.2090 4.3487 4.8630 18.5554 -4.1368 -14.4186 22.2090 4.3487 4.8630 -274.4821 196.5932 34.3011 -79.6571 74.5441 -11.6498 -72.8840 66.2070 -22.4507 11.6954 -5042.5521 -4287.5894 -1990.6547 735.4250 309.6768 855.0354 514.4889 343.9739 476.0134 -1671.2790 -1322.6450 -1133.7117 152.7210 42.6802 241.9464 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 0 339.08879999999976 AuxInfo=1/0/N:23,21,20,19,18,16,17,10,11,22,14,13,9,8,15,12,1,2,7,6,5,4,3/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39ClClO1O1O1NNC3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s3s8;s12;s13;s4s9s14;s1s10;s2s11;s13;s14;s18;s19s20;s5s7;s22;s10;s10;s11;s11;s16;s16;s17;s17;s18;s7;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.677488 0.000000 5.307578 4.222238 0.000000 6.861060 8.640550 5.377181 0.000000 4.814587 8.224792 6.172176 3.275473 0.000000 3.308785 4.148272 2.916892 4.876302 4.129534 0.000000 5.311002 6.840321 4.838635 2.714656 2.330644 3.054838 0.000000 4.178894 5.062118 2.446654 3.688175 3.790606 1.387524 2.522213 0.000000 4.940287 6.331709 3.613822 2.397819 2.871452 2.491758 1.444528 1.412408 0.000000 2.842115 4.926423 4.402181 5.212364 3.495997 1.490582 2.941997 2.503002 3.007737 0.000000 3.451083 2.788859 2.739614 6.230730 5.573749 1.495837 4.505054 2.556465 3.870535 2.503725 0.000000 4.951357 5.086522 1.270451 4.169631 5.037552 2.506381 3.835549 1.526133 2.488017 3.872040 2.984895 0.000000 5.810035 6.513703 2.395492 3.671167 5.224285 3.794467 4.334318 2.580926 2.901119 4.982527 4.417361 1.487630 0.000000 6.239281 7.579274 3.652451 2.413385 4.491260 4.298888 3.817615 2.947822 2.548912 5.194075 5.275526 2.522138 1.418648 0.000000 5.949066 7.510051 4.131498 1.279301 3.300636 3.820149 2.440566 2.533477 1.475482 4.404603 5.087757 2.903028 2.513327 1.493212 0.000000 1.898696 5.991699 5.122155 5.401070 3.082193 2.526496 3.584834 3.219755 3.551439 1.532351 3.431314 4.444400 5.268803 5.355477 4.669236 0.000000 4.884042 1.886546 3.081093 6.816129 6.507472 2.490102 4.976558 3.327977 4.506425 3.419962 1.536973 3.623500 5.105167 5.985632 5.736467 4.677223 0.000000 6.622351 7.016349 2.851761 4.856803 6.528916 4.925209 5.751495 3.864619 4.317512 6.191356 5.241978 2.508749 1.417224 2.457699 3.816810 6.393729 5.889562 0.000000 7.352691 8.900085 4.827921 2.875771 5.320460 5.688664 4.962089 4.353027 3.842962 6.523615 6.636825 3.815513 2.451238 1.412300 2.524316 6.527778 7.360432 2.835729 0.000000 7.664564 8.424112 4.253392 5.098806 7.113278 6.168164 6.562234 5.013177 5.182184 7.333043 6.603626 3.802548 2.445126 2.828937 4.320755 7.389765 7.280611 1.410134 2.453862 0.000000 7.988864 9.270684 5.066710 4.281326 6.589340 6.487138 6.230733 5.208326 4.990733 7.474430 7.202610 4.310705 2.823184 2.443681 3.815950 7.446560 7.920935 2.449934 1.411884 1.417930 0.000000 5.432228 7.937523 6.007018 2.940527 1.263689 3.987723 1.407047 3.593798 2.484440 3.443665 5.469825 4.918530 5.225619 4.486318 3.074248 3.580862 6.128627 6.614358 5.416499 7.269661 6.754742 0.000000 6.725908 8.969806 7.306161 3.733767 2.454270 5.266886 2.472759 4.942752 3.785340 4.592803 6.704235 6.260493 6.550204 5.705203 4.227238 4.832113 7.160970 7.942084 6.505845 8.529559 7.897038 1.520907 0.000000 3.801894 5.625176 4.903941 4.710238 2.959426 2.130462 2.158656 2.718840 2.720848 1.102046 3.351863 4.227370 5.215642 5.176135 4.119007 2.139650 3.970963 6.540142 6.471871 7.599097 7.568677 2.605038 3.584315 0.000000 2.985540 4.426027 4.899833 6.258175 4.459396 2.109257 3.848198 3.372409 4.014815 1.102774 2.504683 4.615119 5.862598 6.203257 5.448820 2.175865 3.186442 7.000067 7.558684 8.216408 8.459080 4.348219 5.314288 1.784447 0.000000 3.658436 2.996733 2.163281 6.404103 6.048330 2.156236 5.095494 2.778774 4.186209 3.342496 1.098028 2.653925 3.977702 5.045532 5.173457 3.969512 2.166212 4.553012 6.319170 5.926159 6.686246 6.062389 7.397715 4.218902 3.492675 0.000000 2.833932 2.904709 3.766010 6.952878 5.791125 2.103711 5.042240 3.376882 4.587260 2.475689 1.100969 3.960943 5.325129 6.120996 5.860895 3.175709 2.179212 6.128920 7.462803 7.460645 8.044107 5.811697 7.012365 3.475675 2.126460 1.777550 0.000000 2.449426 6.624614 4.997713 4.612602 2.419125 2.787449 3.289207 2.988460 3.070625 2.203585 3.896905 4.115938 4.657513 4.566190 3.925856 1.097431 5.192725 5.786133 5.629449 6.642484 6.573101 3.156595 4.547987 2.558280 3.106888 4.239621 3.878203 0.000000 2.430066 6.723563 6.189047 5.949881 3.141268 3.471894 4.012613 4.187600 4.308338 2.178510 4.343752 5.495001 6.282868 6.235819 5.401942 1.099969 5.468905 7.441259 7.353353 8.385987 8.345563 3.690380 4.697122 2.456362 2.530374 4.977367 3.943343 1.799145 0.000000 5.153100 2.427883 3.979497 6.919710 6.387051 2.743907 4.771686 3.681873 4.628295 3.265082 2.208162 4.310572 5.773748 6.465804 5.970937 4.685079 1.100948 6.707254 7.867024 8.065011 8.572344 5.876976 6.728362 3.608234 2.846955 3.101510 2.576286 5.313120 5.305391 0.000000 5.631346 2.429092 2.513361 6.500740 6.732874 2.858453 4.982010 3.240370 4.360487 4.041201 2.194127 3.201776 4.606966 5.538723 5.415544 5.303080 1.098104 5.312600 6.863744 6.683755 7.355900 6.264782 7.286400 4.446974 4.033106 2.475257 3.096238 5.636665 6.168255 1.821285 0.000000 6.640369 6.453980 2.536696 5.801197 7.230079 5.021162 6.354972 4.183784 4.923788 6.383817 5.016269 2.697311 2.168396 3.440488 4.679295 6.658136 5.583068 1.094228 3.929644 2.189834 3.451224 7.305429 8.664756 6.865191 7.061977 4.177962 5.885628 6.191511 7.743898 6.512317 4.994864 0.000000 6.158691 6.959888 5.147065 3.029213 3.214310 3.592150 1.025281 3.080543 2.097176 3.570209 4.920441 4.264284 4.797608 4.293792 2.926375 4.451233 5.086228 6.191044 5.399593 7.001697 6.665428 2.074738 2.550298 2.693447 4.311070 5.569476 5.526885 4.271987 4.828765 4.755266 4.982539 6.772067 0.000000 7.888911 9.732030 5.769609 2.548090 5.188835 6.288923 5.036668 4.959196 4.166371 6.944911 7.382205 4.679159 3.431846 2.158920 2.712390 6.887021 8.101896 3.929384 1.094215 3.456486 2.195109 5.274950 6.187516 6.748139 8.016722 7.173864 8.170327 5.933399 7.596219 8.502145 7.637955 5.022979 5.435946 0.000000 8.408343 8.976452 4.926360 6.172162 8.163739 7.066967 7.641873 5.984451 6.248439 8.273865 7.351927 4.681534 3.438445 3.923880 5.415661 8.302497 8.001146 2.174776 3.444389 1.094967 2.181978 8.354721 9.623134 8.604646 9.114120 6.572094 8.187486 7.576778 9.315243 8.854626 7.379517 2.527765 8.073692 4.363703 0.000000 8.929739 10.349452 6.139477 4.952767 7.346716 7.557297 7.135119 6.273897 5.967479 8.496958 8.289431 5.405930 3.918408 3.436102 4.697679 8.394594 9.014685 3.440261 2.176061 2.180583 1.095236 7.552872 8.616189 8.558936 9.501010 7.757915 9.114989 7.471790 9.253642 9.662441 8.436104 4.357269 7.553870 2.534690 2.509817 0.000000 6.810368 9.560682 8.107437 4.593759 2.631921 5.853292 3.349094 5.684537 4.617308 4.951201 7.262506 7.058864 7.362392 6.520690 5.084457 4.950145 7.817633 8.741857 7.279485 9.313809 8.661065 2.156296 1.100377 3.995241 5.591585 7.984562 7.424138 4.718053 4.579916 7.348651 8.061160 9.458011 3.560605 6.923338 10.399202 9.349306 0.000000 7.065179 8.653634 7.359251 4.300902 3.317640 5.295482 2.627316 5.092898 4.053884 4.636087 6.641171 6.434450 6.892344 6.174552 4.687349 5.179107 6.871064 8.301382 7.080164 8.991552 8.452406 2.201329 1.104977 3.545737 5.199017 7.431709 6.963397 5.086454 5.051251 6.305476 6.989455 8.949472 2.325905 6.838129 10.084206 9.223079 1.800836 0.000000 7.551018 9.718816 7.676777 3.370006 2.968887 5.964807 2.972134 5.412430 4.102145 5.477716 7.430078 6.571318 6.639800 5.617622 4.169549 5.684935 7.865686 7.983259 6.216928 8.411169 7.628498 2.143048 1.105542 4.506013 6.275791 8.035711 7.841188 5.245492 5.634659 7.497693 7.862799 8.799021 2.935008 5.740329 9.497492 8.246242 1.786690 1.789460 0.000000 0.2325458 0.1691634 0.1240337 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= 266 266 267 267 267 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 15931 NPrTT= 79930 LenC2= 13655 LenP2D= 42448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.94D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1872.79133577500 -1872.23738419541 0.553951579586 -1872.64631913630 -0.408934940891 -1871.00246689796 1.643852238345 -1873.09964382163 -2.097176923667 -1873.13246222639 -0.032818404768 -1873.18404513359 -0.051582907193 -1873.18859597976 -0.004550846168 -1873.18926987838 -0.000673898620 -1873.18941718789 -0.000147309511 -1873.18942476980 -0.000007581917 -1873.18942816470 -0.000003394895 -1873.18961958158 -0.000191416882 -1873.18961992833 -0.000000346752 -1873.18961964383 0.000000284506 -1873.18962005528 -0.000000411455 -1873.18962007316 -0.000000017882 -1873.18962007472 -0.000000001557 -1873.18962007517 -0.000000000447 -1873.18962007521 -0.000000000045 -1873.18962007522 -0.000000000002 -1873.18962008 21 1.867220889614e+03 -8.906686740304e+03 2.918104057759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.64935977e-04 9.03292813e-01 3.42871149e-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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004734673 -0.033563087 -0.020480171 0.016149623 -0.034469616 0.005679213 0.012506973 -0.061231713 0.049841246 -0.017823071 0.082109709 0.007783142 -0.022332674 -0.024124000 -0.055483069 0.012344156 -0.007294835 -0.000260950 -0.005588987 0.005839282 0.002101180 -0.006720081 -0.014006720 -0.000195578 -0.001812615 0.011100351 -0.002305067 0.008097630 0.012822203 0.011324076 -0.003995084 -0.006261564 -0.008923366 -0.011163315 0.060264070 -0.048749849 0.006585682 0.000347462 0.001151556 0.008623813 0.004354346 -0.000833297 0.016272960 -0.076684308 -0.007439822 -0.011787149 0.031168067 0.002617808 -0.013811705 0.026670270 0.008800428 -0.001950991 -0.011097078 0.003417251 -0.006849407 0.009999965 -0.001223389 -0.004479437 -0.012692392 0.000371016 -0.009168341 0.008370352 -0.003121369 0.021218244 0.017980870 0.057724968 0.002036118 0.016613912 -0.004869671 -0.005806202 -0.007990262 -0.003789349 -0.008193184 0.000482248 -0.001423153 0.007293656 0.005466730 0.002538718 -0.004129267 0.007606490 0.007444295 0.012609566 -0.003496419 0.003771920 -0.000081149 -0.003356132 0.003021953 -0.000071533 -0.000849853 -0.003877689 0.005512385 -0.000787762 -0.008234331 0.001382339 -0.001568453 0.000755637 0.004198124 0.004069716 -0.003746686 0.001118215 0.000647417 0.000608696 -0.002259655 -0.002134047 -0.000655405 -0.002818685 0.000337609 -0.000838789 -0.000847459 -0.002760331 -0.000593659 0.003495410 -0.002081886 0.005195743 -0.002489573 0.000199390 0.002895810 0.082109709 0.019021773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1873.22000431122 -1873.22006433253 -0.000060021307 -1873.22005315042 0.000011182103 -1873.22006462858 -0.000011478155 -1873.22008302655 -0.000018397969 -1873.22008230574 0.000000720808 -1873.22008313970 -0.000000833964 -1873.22008324435 -0.000000104648 -1873.22008356166 -0.000000317305 -1873.22008356467 -0.000000003014 -1873.22008356504 -0.000000000370 -1873.22008356510 -0.000000000065 -1873.22008356513 -0.000000000021 -1873.22008357 13 1.866067790058e+03 -8.839246317880e+03 2.885103817880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.691535 -100.690338 -18.787443 -18.756938 -18.748328 -14.076523 -14.046561 -10.025075 -10.018011 -9.998449 -9.994475 -9.965171 -9.964143 -9.962340 -9.961514 -9.954686 -9.944854 -9.941545 -9.935195 -9.934314 -9.933822 -9.929208 -9.911630 -9.170151 -9.169062 -6.995973 -6.994514 -6.982335 -6.981993 -6.981454 -6.981076 -0.984785 -0.964947 -0.947356 -0.908773 -0.861283 -0.812678 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0.300738 0.302185 0.305968 0.309961 0.318694 0.323584 0.331280 0.335731 0.347090 0.348749 0.353097 0.361389 0.363043 0.367185 0.372797 0.382802 0.385604 0.387394 0.396893 0.399259 0.408930 0.411815 0.419876 0.426928 0.435492 0.446161 0.450563 0.461547 0.479195 0.482083 0.485885 0.500744 0.504928 0.523308 0.529844 0.536645 0.549773 0.562933 0.572497 0.589585 0.601673 0.605013 0.607510 0.613470 0.638724 0.646257 0.648944 0.679646 0.689454 0.691917 0.710298 0.711418 0.725544 0.728871 0.746565 0.759532 0.775095 0.778504 0.791551 0.810860 0.819554 0.831916 0.844424 0.851476 0.867960 0.884902 0.892567 0.897361 0.903357 0.927021 0.936944 0.943691 0.952994 0.961220 0.969042 0.979752 0.986937 0.996552 1.014102 1.033649 1.055047 1.068236 1.070574 1.090249 1.106835 1.111223 1.121928 1.133545 1.158058 1.163923 1.176515 1.181695 1.209748 1.226334 1.236469 1.245608 1.264931 1.297118 1.316488 1.412051 1.449964 1.499835 1.529305 1.667880 1.734246 1.747084 5.902471 5.903818 5.905633 5.920175 5.920775 5.943951 8.666626 8.693293 22.250563 22.417537 22.451627 22.475768 22.485170 22.545715 22.556195 22.581041 22.593837 22.597290 22.621713 22.627129 22.669834 22.695186 22.729437 22.767760 31.495503 31.525294 41.523374 41.560284 41.566715 217.541630 217.570775 137.017136 137.017108 29.116402 29.117202 29.117036 22.046993 22.045502 15.954390 15.958287 15.954977 15.954199 15.955013 15.957163 15.957504 15.957440 15.957312 15.951572 15.951755 15.955656 15.954089 15.955712 15.953941 15.954932 21.398412 21.398283 20.479740 20.480088 20.497453 20.497935 20.496935 20.497591 2.568301 2.412602 2.613589 1.905040 2.147590 1.557305 2.221126 2.155172 1.929525 1.735662 1.699017 2.098395 1.682388 1.830047 1.902466 1.661511 1.618595 1.693416 1.568850 1.641469 1.542912 1.240629 1.553886 1.434816 1.317374 1.415903 1.496195 1.266115 1.256062 1.544764 1.380115 1.289458 1.266028 1.260622 1.367331 2.031632 1.382872 1.442531 1.628864 1.642815 1.602575 1.801596 1.956049 1.644680 1.465805 1.417147 1.377547 1.577004 1.647498 1.695408 2.340376 2.092257 1.857727 2.286680 2.078949 1.358708 2.118654 2.240443 2.331914 2.351726 1.880403 1.977332 1.629952 1.640575 2.081682 2.499307 2.318718 2.042207 1.793386 1.412097 1.815113 1.254142 1.482501 1.317390 1.265708 1.658604 1.530077 1.271673 1.381600 1.478126 1.568167 1.286541 1.451187 1.292909 1.315326 1.290763 1.381268 1.339092 1.552621 1.637956 1.549189 1.750858 1.694294 1.194327 1.577221 1.389934 1.784936 1.631871 1.530086 1.427219 1.431927 1.530068 1.595534 1.249076 1.379623 1.356760 1.837284 1.607458 1.738416 1.683821 1.926470 1.732208 1.587349 1.816116 1.992823 1.897548 2.156729 1.989265 2.118599 2.031981 1.868617 1.725674 2.011650 1.881372 2.045736 1.875977 2.474011 1.906507 2.002072 1.986599 1.946033 1.805815 2.113176 1.982139 2.225282 2.135460 2.163810 2.454669 2.663304 2.280695 2.847517 2.452307 2.078270 2.160540 2.103900 2.025667 2.437516 2.046785 2.175295 2.292139 2.692727 2.707146 2.702085 2.521428 2.637768 2.344544 2.780781 2.427702 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0.24554 -0.12442 -0.53177 -0.32186 0.05784 -0.05911 -0.20970 -0.23287 0.32189 0.11603 -0.05704 -1.06162 -0.38059 -0.33444 -0.04811 0.13095 -0.10484 0.19352 -0.09365 0.11444 0.56075 0.66023 -0.50433 1.04160 0.06399 1.71574 -0.08560 0.18173 -0.24067 0.36892 0.27474 0.50629 0.36354 0.11423 0.03179 -0.36137 -0.48966 0.30987 0.09900 0.01888 -0.33519 -0.15927 0.07858 0.32985 -0.22772 0.06500 -0.31794 -0.01274 -0.00200 -0.00032 -0.00655 -0.01080 -0.00497 0.00691 -0.01781 -0.00947 -0.04784 -0.10506 0.00310 -0.00677 0.00837 -0.00601 0.00093 0.01759 0.04035 -0.09343 0.05699 0.04703 -0.01922 0.01122 -0.00600 -0.01027 0.01016 -0.01072 -0.00012 -0.00984 0.02224 -0.00344 -0.00178 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74383 1.22404 0.97402 1.01213 1.08054 0.92946 1.80283 1.78533 1.79930 0.22788 0.22902 0.22792 0.91812 0.69767 0.87516 0.98710 0.63257 0.92937 0.74383 1.22404 0.97402 1.01219 1.08300 0.92715 1.79961 1.78555 1.80221 0.22795 0.22904 0.22780 0.87922 0.70042 0.91146 0.91100 0.63282 0.97880 1.13254 0.85912 0.97461 0.88549 1.34384 1.03744 0.98233 0.40950 0.25113 0.32068 1.13254 0.85914 0.97503 0.87266 1.32568 1.05700 0.97641 0.42591 0.22920 0.36214 1.13251 0.85918 0.97117 0.87089 1.04777 1.26003 1.07300 0.37475 0.41101 0.24809 1.15919 0.83104 0.81574 0.75362 0.98785 0.98401 1.08607 0.07298 0.11244 0.32989 1.15919 0.83106 0.82114 0.75504 1.11589 1.01375 0.97381 0.40688 0.22549 0.16197 1.17441 0.81381 0.75879 0.43069 0.83304 0.93023 0.79237 -0.06204 -0.00603 0.16158 1.17426 0.81397 0.73906 0.40591 0.85432 0.84768 0.89171 0.01942 -0.11395 0.27799 1.17430 0.81417 0.73521 0.63679 0.85771 0.94615 0.83924 0.12727 0.23133 0.04692 1.17434 0.81417 0.73891 0.63261 0.95961 0.78258 0.89233 0.18428 0.11188 0.05922 1.17458 0.81363 0.78664 0.42026 0.93609 0.81005 0.73144 0.21699 0.12908 0.14870 1.17431 0.81373 0.75093 0.48200 0.89879 0.92237 0.80064 -0.12930 -0.21123 0.18249 1.17435 0.81372 0.75440 0.48385 0.92607 0.90891 0.77494 -0.05136 -0.27955 0.19962 1.17453 0.81368 0.78266 0.35934 0.92599 0.86441 0.71176 0.17085 0.06054 0.18761 1.17448 0.81407 0.73745 0.76390 0.99946 0.71883 0.86310 0.28566 0.07611 0.11077 1.17448 0.81407 0.73569 0.77954 0.93016 0.73704 0.91486 0.24846 0.11648 0.14391 1.17440 0.81397 0.75636 0.55908 0.91407 0.94771 0.74384 0.04243 0.19745 0.21597 1.17438 0.81398 0.75545 0.56340 0.91070 0.95759 0.74222 0.05323 0.19228 0.21251 1.17442 0.81413 0.75702 0.53752 0.92896 0.91952 0.75326 0.07315 0.04774 0.22188 1.17444 0.81411 0.75874 0.53989 0.94587 0.90687 0.74254 0.14594 -0.02902 0.22280 1.17462 0.81406 0.79819 0.25250 0.73914 0.87563 0.83587 0.12815 0.07794 0.05483 1.17418 0.81432 0.72587 0.71545 0.92610 0.87659 0.93987 0.21954 0.16444 0.23001 0.50586 0.21468 0.51303 0.23716 0.50798 0.20191 0.51134 0.22922 0.50382 0.17314 0.50880 0.21884 0.51106 0.23381 0.50757 0.18520 0.51070 0.20279 0.49189 0.19789 0.50932 0.19841 0.51450 0.24399 0.51459 0.24389 0.50508 0.23897 0.50865 0.27478 0.50040 0.22509 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.076289 -0.050089 -0.196670 -0.215723 -0.248400 -0.132832 -0.464237 0.173146 0.089623 -0.409088 -0.349933 -0.167463 0.315263 0.295055 -0.051358 -0.543824 -0.594696 -0.365290 -0.375749 -0.227601 -0.222166 0.249066 -0.786355 0.279456 0.249802 0.290106 0.259441 0.323034 0.272366 0.255129 0.307230 0.286506 0.310222 0.292265 0.241514 0.241514 0.255949 0.216566 0.274515 0.00000 2.55975313e-02 9.53066601e-01 8.92620922e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0651 2.4225 2.2688 3.3196 -126.3778 -159.3156 -162.9305 23.1622 1.5426 8.9787 23.1635 -9.7743 -13.3892 23.1622 1.5426 8.9787 -280.7745 203.8756 53.5990 -82.5479 79.1971 -3.5544 -74.2844 68.3136 0.0399 17.0822 -5174.5645 -4478.8659 -2039.4841 784.0614 178.2141 878.5358 598.8240 277.2097 516.1440 -1748.2629 -1370.5001 -1197.1160 166.1004 10.8174 265.2293 0 -1873.2200836 7.652E-9 4.127E-5 17.2215211,-7.2669577,-9.9545634,17.2205204,1.1468733,6.6754686 C01 [X(C16H16Cl2N2O3)] 0.0255975 0.9530666 0.8926209 @ 0.000004964 0.000019762 0.000014614 -0.000001203 0.000008061 0.000004811 -0.000011554 0.000043826 -0.000031374 0.000013156 -0.000059546 0.000028501 0.000009019 0.000018946 0.000107562 -0.000077356 0.000080200 -0.000020175 -0.000021055 -0.000095783 0.000126554 0.000119523 -0.000018601 -0.000059078 -0.000086329 0.000022060 -0.000039499 0.000059294 -0.000044867 0.000056542 0.000030348 -0.000037239 0.000049603 -0.000053517 -0.000075445 0.000089362 0.000044058 0.000073891 -0.000002092 -0.000019546 -0.000061623 0.000024002 0.000037143 0.000084557 -0.000058891 -0.000002213 -0.000039524 -0.000010951 0.000004234 0.000006601 -0.000033714 -0.000038229 -0.000003018 -0.000003749 0.000016434 -0.000003594 -0.000010532 0.000019725 -0.000012521 -0.000002203 0.000002998 0.000012200 -0.000003669 -0.000038899 0.000064024 -0.000205284 0.000016146 -0.000001107 0.000018861 -0.000013801 0.000006148 -0.000005425 -0.000006886 -0.000030976 0.000005021 -0.000023773 0.000007073 -0.000012070 -0.000002038 0.000013740 -0.000018712 -0.000013388 -0.000001947 -0.000005285 0.000010686 0.000001233 0.000004946 0.000005434 0.000009415 0.000016232 0.000003204 -0.000002154 0.000005478 0.000004076 0.000001427 0.000004568 0.000017274 0.000014759 -0.000004215 -0.000003941 -0.000000768 -0.000001498 -0.000003007 0.000006295 0.000004104 0.000001113 -0.000005015 -0.000009762 0.000012796 0.000008422 -0.000001566 -0.000009484 -0.000001859 -0.000003774 -0.000005408 -0.000007050 -0.000017242 339.08879999999976 AuxInfo=1/0/N:23,21,20,19,18,16,17,10,11,22,14,13,9,8,15,12,1,2,7,6,5,4,3/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39ClClO1O1O1NNC3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s3s8;s12;s13;s4s9s14;s1s10;s2s11;s13;s14;s18;s19s20;s5s7;s22;s10;s10;s11;s11;s16;s16;s17;s17;s18;s7;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000234965 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H16Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 339.08879999999976 0 1 AuxInfo=1/0/N:23,21,20,19,18,16,17,10,11,22,14,13,9,8,15,12,1,2,7,6,5,4,3/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39ClClO1O1O1NNC3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s3s8;s12;s13;s4s9s14;s1s10;s2s11;s13;s14;s18;s19s20;s5s7;s22;s10;s10;s11;s11;s16;s16;s17;s17;s18;s7;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8981.inp" -scrdir="/scratch/" chk=000234965-Freq.chk nprocshared=4 mem=3GB #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 000234965 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 35 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 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 1.0078250 1.0078250 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000069 0.072520 0.015324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.617040e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2214.8546458914 278 640 278 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 339.08879999999976 AuxInfo=1/0/N:23,21,20,19,18,16,17,10,11,22,14,13,9,8,15,12,1,2,7,6,5,4,3/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39ClClO1O1O1NNC3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s3s8;s12;s13;s4s9s14;s1s10;s2s11;s13;s14;s18;s19s20;s5s7;s22;s10;s10;s11;s11;s16;s16;s17;s17;s18;s7;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.677488 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1.098028 2.653925 3.977702 5.045532 5.173458 3.969512 2.166212 4.553012 6.319170 5.926159 6.686246 6.062390 7.397715 4.218901 3.492675 0.000000 2.833933 2.904708 3.766010 6.952878 5.791125 2.103712 5.042240 3.376882 4.587260 2.475690 1.100968 3.960944 5.325129 6.120996 5.860895 3.175709 2.179212 6.128920 7.462803 7.460645 8.044106 5.811698 7.012365 3.475675 2.126460 1.777549 0.000000 2.449425 6.624615 4.997714 4.612602 2.419125 2.787449 3.289207 2.988460 3.070626 2.203585 3.896905 4.115939 4.657514 4.566190 3.925856 1.097431 5.192726 5.786133 5.629449 6.642484 6.573101 3.156595 4.547987 2.558281 3.106888 4.239621 3.878203 0.000000 2.430065 6.723563 6.189047 5.949880 3.141268 3.471893 4.012614 4.187599 4.308338 2.178509 4.343752 5.495001 6.282868 6.235819 5.401941 1.099968 5.468905 7.441259 7.353352 8.385987 8.345562 3.690380 4.697122 2.456362 2.530373 4.977367 3.943343 1.799144 0.000000 5.153101 2.427884 3.979497 6.919709 6.387051 2.743907 4.771686 3.681873 4.628295 3.265083 2.208163 4.310572 5.773747 6.465803 5.970937 4.685079 1.100948 6.707254 7.867024 8.065010 8.572343 5.876977 6.728361 3.608234 2.846956 3.101510 2.576286 5.313120 5.305391 0.000000 5.631346 2.429093 2.513360 6.500739 6.732874 2.858454 4.982010 3.240370 4.360487 4.041202 2.194128 3.201777 4.606965 5.538722 5.415544 5.303080 1.098104 5.312599 6.863743 6.683754 7.355899 6.264782 7.286399 4.446974 4.033106 2.475257 3.096238 5.636666 6.168255 1.821285 0.000000 6.640370 6.453980 2.536696 5.801197 7.230080 5.021162 6.354972 4.183784 4.923787 6.383818 5.016270 2.697311 2.168397 3.440487 4.679296 6.658137 5.583068 1.094228 3.929644 2.189833 3.451224 7.305430 8.664756 6.865191 7.061977 4.177963 5.885628 6.191512 7.743898 6.512317 4.994864 0.000000 6.158691 6.959887 5.147065 3.029213 3.214310 3.592150 1.025281 3.080543 2.097177 3.570208 4.920441 4.264283 4.797608 4.293792 2.926375 4.451233 5.086227 6.191044 5.399593 7.001697 6.665428 2.074739 2.550298 2.693448 4.311069 5.569476 5.526885 4.271988 4.828764 4.755265 4.982539 6.772067 0.000000 7.888911 9.732030 5.769610 2.548090 5.188835 6.288924 5.036668 4.959196 4.166371 6.944911 7.382205 4.679159 3.431846 2.158921 2.712391 6.887022 8.101896 3.929385 1.094215 3.456486 2.195109 5.274950 6.187516 6.748139 8.016722 7.173865 8.170327 5.933399 7.596219 8.502145 7.637955 5.022979 5.435946 0.000000 8.408343 8.976452 4.926360 6.172162 8.163739 7.066966 7.641873 5.984451 6.248438 8.273864 7.351927 4.681533 3.438445 3.923880 5.415662 8.302497 8.001145 2.174776 3.444390 1.094966 2.181978 8.354721 9.623134 8.604646 9.114119 6.572094 8.187486 7.576778 9.315243 8.854626 7.379516 2.527764 8.073692 4.363704 0.000000 8.929739 10.349452 6.139477 4.952767 7.346716 7.557297 7.135119 6.273897 5.967478 8.496958 8.289431 5.405930 3.918408 3.436103 4.697680 8.394594 9.014685 3.440261 2.176062 2.180584 1.095237 7.552872 8.616189 8.558936 9.501009 7.757915 9.114989 7.471790 9.253642 9.662441 8.436104 4.357268 7.553870 2.534690 2.509817 0.000000 6.810368 9.560682 8.107438 4.593759 2.631922 5.853292 3.349094 5.684537 4.617309 4.951201 7.262506 7.058864 7.362392 6.520690 5.084456 4.950145 7.817633 8.741857 7.279484 9.313809 8.661065 2.156295 1.100377 3.995242 5.591585 7.984563 7.424138 4.718054 4.579916 7.348651 8.061160 9.458011 3.560605 6.923338 10.399202 9.349306 0.000000 7.065178 8.653634 7.359252 4.300902 3.317640 5.295482 2.627316 5.092898 4.053884 4.636086 6.641171 6.434450 6.892344 6.174552 4.687348 5.179106 6.871064 8.301381 7.080164 8.991552 8.452405 2.201329 1.104976 3.545737 5.199016 7.431709 6.963397 5.086454 5.051250 6.305476 6.989455 8.949472 2.325905 6.838129 10.084205 9.223079 1.800835 0.000000 7.551018 9.718816 7.676777 3.370006 2.968888 5.964807 2.972134 5.412430 4.102145 5.477716 7.430078 6.571318 6.639799 5.617622 4.169548 5.684935 7.865686 7.983259 6.216927 8.411169 7.628497 2.143048 1.105542 4.506014 6.275791 8.035711 7.841189 5.245493 5.634659 7.497693 7.862799 8.799021 2.935008 5.740328 9.497491 8.246241 1.786690 1.789460 0.000000 C16H16Cl2N2O3 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 0 339.08879999999976 AuxInfo=1/0/N:23,21,20,19,18,16,17,10,11,22,14,13,9,8,15,12,1,2,7,6,5,4,3/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.1,22.1,23.1/rA:39ClClO1O1O1NNC3C3CCC3C3C3C3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7s8;s6;s6;s3s8;s12;s13;s4s9s14;s1s10;s2s11;s13;s14;s18;s19s20;s5s7;s22;s10;s10;s11;s11;s16;s16;s17;s17;s18;s7;s19;s20;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2325457 0.1691634 0.1240337 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= 15931 NPrTT= 79930 LenC2= 13655 LenP2D= 42448. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.94D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 265 265 265 265 265 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1872.80153754208 -1872.66369291802 0.137844624065 -1869.55275207105 3.110940846966 -1872.74306886303 -3.190316791980 -1873.18907550187 -0.446006638835 -1873.15052424193 0.038551259935 -1873.20402757052 -0.053503328584 -1873.21936592775 -0.015338357232 -1873.21987189438 -0.000505966633 -1873.21994986673 -0.000077972344 -1873.21997498740 -0.000025120671 -1873.22000528952 -0.000030302127 -1873.22003653156 -0.000031242038 -1873.22004510877 -0.000008577211 -1873.22014702984 -0.000101921068 -1873.22014940849 -0.000002378646 -1873.22014351739 0.000005891097 -1873.22015031376 -0.000006796367 -1873.22015100016 -0.000000686403 -1873.22015101151 -0.000000011348 -1873.22015101271 -0.000000001201 -1873.22015101290 -0.000000000190 -1873.22015101286 0.000000000037 -1873.22015101290 -0.000000000035 -1873.22015101 24 1.866067287632e+03 -8.839245288712e+03 2.885103204177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 254272 IEndB= 254272 NGot= 402653184 MDV= 402493115 LenX= 402493115 LenY= 402415390 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652512 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= 770000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 1.37D+03 2.42D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 8.32D+02 4.70D+00. 117 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.86D+00 1.18D-01. 117 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.24D-03 2.30D-03. 96 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.99D-07 2.49D-05. 16 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 2.92D-11 7.00D-07. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 6.60D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 583 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.214 7.859 245.281 0.948 -25.852 147.097 708.593 125.259 474.225 -21.692 -70.694 272.935 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6638.900S 2017-12-18T03:43:20.000+01:00 -100.69153 -100.69038 -18.78744 -18.75694 -18.74833 -14.07654 -14.04657 -10.02507 -10.01801 -9.99845 -9.99447 -9.96517 -9.96414 -9.96233 -9.96152 -9.95468 -9.94486 -9.94155 -9.93520 -9.93432 -9.93383 -9.92921 -9.91163 -9.17015 -9.16910 -6.99597 -6.99455 -6.98233 -6.98199 -6.98150 -6.98112 -0.98478 -0.96495 -0.94736 -0.90877 -0.86129 -0.81268 -0.77967 -0.77628 -0.75470 -0.71261 -0.70880 -0.70197 -0.68929 -0.65893 -0.63133 -0.60335 -0.59424 -0.58034 -0.55675 -0.54576 -0.53163 -0.50343 -0.49977 -0.49022 -0.46235 -0.44625 -0.44588 -0.43986 -0.43364 -0.42689 -0.41386 -0.41177 -0.40497 -0.40127 -0.39868 -0.38915 -0.38627 -0.37357 -0.36903 -0.36798 -0.36495 -0.35724 -0.35545 -0.34814 -0.34300 -0.33742 -0.33367 -0.32552 -0.32117 -0.30582 -0.26092 -0.26053 -0.25731 -0.25589 -0.25491 -0.25115 -0.24455 -0.23624 -0.21799 -0.21556 -0.20810 -0.14695 -0.08567 -0.06326 -0.04177 -0.03315 -0.03046 -0.02616 0.00916 0.04668 0.06771 0.07311 0.07991 0.08967 0.09530 0.09901 0.09996 0.10702 0.11529 0.11873 0.11962 0.12549 0.13019 0.14052 0.14403 0.14620 0.15850 0.16446 0.16776 0.17625 0.17947 0.18545 0.19110 0.19306 0.19856 0.20271 0.21054 0.22255 0.22808 0.23816 0.24127 0.24429 0.24906 0.25517 0.25871 0.26613 0.27073 0.27527 0.28428 0.29043 0.30072 0.30215 0.30597 0.30995 0.31869 0.32358 0.33128 0.33570 0.34709 0.34874 0.35309 0.36140 0.36306 0.36715 0.37281 0.38282 0.38560 0.38738 0.39689 0.39926 0.40894 0.41178 0.41987 0.42692 0.43549 0.44617 0.45056 0.46156 0.47920 0.48203 0.48587 0.50074 0.50492 0.52329 0.52980 0.53665 0.54976 0.56296 0.57247 0.58957 0.60166 0.60500 0.60750 0.61347 0.63871 0.64627 0.64892 0.67965 0.68944 0.69189 0.71029 0.71141 0.72554 0.72885 0.74657 0.75953 0.77510 0.77849 0.79154 0.81084 0.81954 0.83191 0.84445 0.85146 0.86797 0.88491 0.89257 0.89735 0.90333 0.92702 0.93692 0.94369 0.95300 0.96121 0.96902 0.97975 0.98690 0.99653 1.01408 1.03364 1.05505 1.06820 1.07059 1.09022 1.10684 1.11119 1.12192 1.13353 1.15802 1.16390 1.17649 1.18164 1.20975 1.22627 1.23647 1.24561 1.26492 1.29712 1.31650 1.41205 1.44998 1.49986 1.52928 1.66788 1.73423 1.74709 5.90250 5.90383 5.90560 5.92015 5.92077 5.94393 8.66662 8.69326 22.25056 22.41753 22.45162 22.47577 22.48517 22.54571 22.55619 22.58104 22.59384 22.59729 22.62171 22.62713 22.66983 22.69518 22.72944 22.76776 31.49549 31.52528 41.52338 41.56028 41.56671 217.54162 217.57074 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.076072 -0.050120 -0.196632 -0.215687 -0.248403 -0.132736 -0.464398 0.173101 0.089467 -0.408943 -0.349711 -0.167601 0.315481 0.295061 -0.051455 -0.544165 -0.594751 -0.365392 -0.375700 -0.227614 -0.222130 0.249127 -0.786363 0.279442 0.249806 0.290030 0.259424 0.323086 0.272382 0.255105 0.307254 0.286544 0.310240 0.292236 0.241530 0.241506 0.255951 0.216573 0.274528 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 Cl Cl O O O N N C C C C C C C C C C C C C C C C -0.076072 -0.050120 -0.196632 -0.215687 -0.248403 -0.132736 -0.154158 0.173101 0.089467 0.120305 0.199742 -0.167601 0.315481 0.295061 -0.051455 0.051303 -0.032393 -0.078848 -0.083464 0.013916 0.019376 0.249127 -0.039311 0.00000 4.69573836e-01 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