Gaussian 09 GINC-KIMIK2107 CBGUSER 000153137 EM64L-G09RevD.01 1-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 351.63069999999976 0 1 AuxInfo=1/0/N:17,9,22,10,16,19,20,24,11,18,23,12,21,14,15,25,13,1,2,6,4,5,7,8,3/E:(6,7)(14,15)(21,22)/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.1/rA:40ClO1OOOOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s10;s12;s4s13;s5s13;s11;s11;s3;s14s18;s15s18;s6s16;s17;s1s21s22;s3;s7s8s24;s9;s9;s10;s10;s16;s17;s19;s20;s22;s4;s5;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22612.inp" -scrdir="/scratch/" chk=000153137.chk nprocshared=8 mem=21GB #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 000153137 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 35 16 16 16 16 16 16 16 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 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 21 22 22 24 24 24 23 12 18 24 14 35 15 36 21 39 25 40 25 10 11 26 27 12 28 29 16 17 13 14 15 19 20 21 30 22 31 19 20 32 33 23 23 34 25 37 38 1.7251 1.2459 1.3612 1.4268 1.3632 0.9706 1.3632 0.9725 1.3633 0.9729 1.3569 0.981 1.2219 1.5304 1.5069 1.0979 1.0977 1.5379 1.0967 1.0969 1.3871 1.3871 1.4586 1.3949 1.3948 1.3949 1.3948 1.3948 1.0869 1.3948 1.0863 1.3948 1.3949 1.0865 1.0873 1.3948 1.3948 1.087 1.5034 1.0949 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 14 15 21 25 10 10 10 11 11 26 9 9 9 12 12 28 9 9 16 2 2 10 12 12 14 4 4 13 5 5 13 11 11 21 11 11 22 3 3 19 14 14 18 15 15 18 6 6 16 17 17 23 1 1 21 3 3 3 25 25 37 7 7 8 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 24 35 36 39 40 11 26 27 26 27 27 12 28 29 28 29 29 16 17 17 10 13 13 14 15 15 13 19 19 13 20 20 21 30 30 22 31 31 19 20 20 18 32 32 18 33 33 16 23 23 23 34 34 21 22 22 25 37 38 37 38 38 8 24 24 117.068 110.6478 109.1011 108.2491 111.9134 111.7027 109.936 110.2697 109.9329 109.5473 105.2541 113.2677 110.5161 109.8068 107.1831 108.3828 107.4807 119.4556 119.4284 121.1161 119.5799 120.6036 119.8165 119.9936 120.0073 119.999 120.963 119.041 119.996 120.9616 119.0372 120.0012 119.443 120.7134 119.8435 119.4383 121.0927 119.469 119.9955 120.0099 119.9947 120.004 118.0653 121.9109 120.0051 120.4863 119.5086 118.752 121.2461 120.0018 120.0051 119.118 120.8769 120.9914 119.0129 119.9957 109.7856 109.0034 111.5666 108.6681 106.3284 111.4181 123.9772 110.2003 125.8225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 18 18 18 35 35 36 36 39 39 40 40 11 11 11 26 26 26 27 27 27 10 10 26 26 27 27 9 9 28 28 29 29 9 9 17 17 9 9 16 16 2 2 10 10 12 12 15 15 12 12 14 14 4 4 13 13 5 5 13 13 11 11 30 30 11 11 31 31 3 3 20 20 3 3 19 19 6 6 16 16 17 17 34 34 3 3 37 37 38 38 3 3 3 3 3 4 4 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 18 18 24 24 24 14 14 15 15 21 21 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 25 19 20 25 37 38 13 19 13 20 16 23 8 24 12 28 29 12 28 29 12 28 29 16 17 16 17 16 17 2 13 2 13 2 13 21 30 21 30 22 31 22 31 14 15 14 15 4 19 4 19 5 20 5 20 18 32 18 32 18 33 18 33 6 23 6 23 23 34 23 34 14 32 14 32 15 33 15 33 1 22 1 22 1 21 1 21 7 8 7 8 7 8 30.0027 -150.0055 150.6697 -90.4052 33.0591 -1.061 178.9482 -179.944 0.0317 179.9989 -0.0011 -0.0274 -179.966 -179.6348 60.0825 -58.3202 -57.3127 -177.5954 64.0019 58.3008 -61.9819 179.6155 -89.9884 90.022 147.6878 -32.3018 32.4903 -147.4993 -31.1695 148.807 90.9907 -89.0327 -153.2819 26.6947 -179.9729 0.1316 0.0165 -179.879 179.9763 -0.1286 -0.0131 179.882 89.9712 -90.0278 -90.0052 89.9959 -0.0005 179.9903 179.9985 -0.0108 -0.0148 -179.9903 179.9862 0.0107 179.9901 -1.5976 -0.0008 178.4115 -179.9751 0.0059 0.0009 179.9819 179.9875 -0.0124 -0.1161 179.8839 0.0056 179.9705 -179.8911 0.0737 -179.9958 1.6547 0.0124 -178.3371 179.9957 0.0146 -0.0125 -179.9936 0.0046 -179.9947 -179.9954 0.0053 179.9988 -0.0019 0.0346 -179.9661 178.606 -1.3312 59.4748 -120.4624 -60.5668 119.496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 240 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 12765 LenP2D= 39510. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 2.67D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00210 0.00341 0.00609 0.01049 0.01268 0.01611 0.01751 0.01882 0.02020 0.02057 0.02157 0.02157 0.02158 0.02158 0.02159 0.02160 0.02165 0.02177 0.02179 0.02188 0.02207 0.02213 0.02215 0.02226 0.02252 0.02288 0.02433 0.03186 0.04042 0.04178 0.04366 0.05223 0.05501 0.06674 0.07632 0.09104 0.09471 0.11078 0.11213 0.12612 0.12846 0.14165 0.15390 0.15807 0.15902 0.15998 0.16005 0.16035 0.16077 0.16552 0.18382 0.20979 0.21841 0.22029 0.22281 0.22452 0.22906 0.23487 0.23747 0.24376 0.24729 0.24928 0.24961 0.24999 0.25070 0.25141 0.25198 0.25680 0.28263 0.28963 0.29351 0.29892 0.31182 0.31909 0.32059 0.33903 0.33942 0.33974 0.34004 0.34211 0.34547 0.35133 0.35161 0.35228 0.35243 0.35457 0.35646 0.39624 0.41700 0.42041 0.42565 0.43132 0.44530 0.45745 0.45966 0.46487 0.46579 0.46949 0.47649 0.47970 0.48437 0.51136 0.51819 0.52443 0.52720 0.52838 0.53368 0.54567 0.58271 0.65651 0.81755 0.93372 1.11325 RFO step: Lambda=-1.41955321D-07. 1 2 3 0.00216478 0.00000306 0.00000000 0.00000094 0.00000005 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.47382 2.46045 2.64040 2.75088 2.58276 1.99476 2.64976 1.87108 2.63631 1.87906 2.65168 1.88038 2.34511 2.92606 2.87458 2.08684 2.08769 2.87116 2.09162 2.09173 2.67317 2.68399 2.77400 2.74916 2.71712 2.67515 2.64724 2.66944 2.06972 2.67048 2.07016 2.65777 2.68225 2.06286 2.06931 2.67693 2.65182 2.06715 2.87677 2.09411 2.09404 2.04850 1.85430 1.92901 1.91970 1.91573 1.93930 1.90508 1.90036 1.93116 1.93289 1.85273 1.97238 1.93340 1.93453 1.90125 1.90292 1.81225 2.09699 2.11020 2.07569 2.05477 2.07404 2.15437 2.06467 2.19125 2.02726 2.10816 2.04607 2.12896 2.05601 2.09406 2.13312 2.11394 2.11546 2.05374 2.10841 2.09168 2.08307 2.17441 1.99055 2.11822 2.07442 2.04983 2.15894 2.08439 2.12967 2.06912 2.06350 2.15152 2.06816 2.07610 2.11130 2.09577 2.05595 2.10316 2.12406 1.87998 1.94595 1.94616 1.90113 1.90172 1.88813 2.15904 1.88234 2.24180 -0.00161 3.14032 -3.14052 -1.05562 1.05692 0.00067 -3.14153 3.13729 -0.00536 -3.13039 0.00846 0.00034 -3.14097 3.11169 0.97266 -1.02945 -1.03708 3.10708 1.10497 0.97828 -1.16075 3.12033 -1.44580 1.66888 2.71816 -0.45035 0.66863 -2.49988 0.01358 -3.12447 2.17044 -0.96761 -2.14597 0.99916 3.11230 -0.03888 -0.00291 3.12910 -3.11278 0.03687 0.00221 -3.13131 -0.00741 3.13610 3.13060 -0.00907 0.00445 -3.13652 -3.13888 0.00334 -0.00520 3.13749 3.13827 -0.00223 3.14057 -0.00077 -0.00163 3.14022 -3.14103 0.00099 -0.00055 3.14147 3.13959 0.00061 0.00725 -3.13173 0.00077 -3.13626 3.13433 -0.00269 3.14060 -0.00126 -0.00135 3.13997 -3.13947 0.00170 0.00244 -3.13956 -0.00096 -3.13635 3.13788 0.00249 -3.13839 -0.00317 -0.00133 3.13390 -3.14142 0.00047 1.02859 -2.11270 -1.02764 2.11425 -0.00003 0.00002 0.00005 0.00002 -0.00006 0.00020 0.00003 0.00001 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00028 0.00003 0.00004 -0.00001 0.00001 0.00037 0.00007 0.00001 0.00015 0.00000 -0.00017 0.00000 0.00007 0.00001 -0.00002 0.00003 -0.00001 -0.00013 0.00017 -0.00010 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00001 0.00003 0.00000 0.00004 0.00002 -0.00030 -0.00001 -0.00003 0.00005 0.00004 -0.00011 0.00006 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00023 0.00028 -0.00006 0.00007 -0.00003 -0.00004 -0.00006 0.00003 0.00003 -0.00008 0.00008 0.00000 -0.00006 0.00007 -0.00002 -0.00005 0.00001 0.00004 -0.00002 0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00005 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-0.00050 -0.00076 -0.00072 -0.00034 -0.00060 -0.00056 -0.00038 -0.00064 -0.00060 0.00218 0.00234 0.00202 0.00219 0.00207 0.00224 0.00032 -0.00009 0.00044 0.00003 0.00050 0.00009 0.00018 0.00019 0.00001 0.00003 -0.00016 -0.00013 0.00000 0.00003 0.00009 0.00028 0.00050 0.00069 -0.00038 -0.00031 -0.00055 -0.00048 0.00012 0.00026 0.00031 0.00045 0.00029 0.00017 0.00022 0.00010 -0.00001 0.00007 -0.00016 -0.00008 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00003 -0.00006 -0.00006 0.00015 0.00027 0.00011 0.00023 -0.00018 -0.00026 -0.00014 -0.00021 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00001 0.00004 0.00057 0.00070 0.00057 0.00070 0.00063 0.00076 -0.00032 0.00008 0.00005 0.00002 -0.00009 0.00063 0.00009 0.00003 0.00014 0.00000 -0.00019 0.00001 0.00008 -0.00003 0.00003 -0.00001 0.00002 0.00001 0.00009 -0.00003 0.00004 0.00003 -0.00010 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 0.00007 0.00001 0.00004 0.00002 -0.00026 0.00002 -0.00003 0.00010 0.00009 -0.00005 0.00000 0.00003 -0.00004 -0.00004 0.00000 -0.00004 -0.00005 -0.00001 0.00014 -0.00004 0.00001 0.00004 -0.00004 -0.00010 0.00000 0.00011 -0.00008 0.00010 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00007 -0.00006 0.00001 -0.00002 0.00001 0.00008 -0.00009 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00009 -0.00005 -0.00005 -0.00006 0.00011 0.00007 -0.00004 -0.00003 0.00009 0.00004 -0.00013 0.00001 0.00006 -0.00001 0.00005 -0.00006 -0.00007 0.00001 0.00011 -0.00011 -0.00163 -0.00164 0.00195 0.00207 0.00202 0.00029 0.00043 0.00082 0.00102 -0.00004 -0.00004 -0.00008 -0.00010 0.00078 0.00082 0.00093 0.00084 0.00089 0.00100 0.00077 0.00082 0.00092 0.00279 0.00303 0.00277 0.00301 0.00282 0.00306 -0.00131 -0.00156 -0.00137 -0.00162 -0.00136 -0.00161 0.00025 0.00018 0.00002 -0.00006 -0.00024 -0.00022 0.00000 0.00001 0.00054 0.00063 0.00079 0.00088 -0.00070 -0.00085 -0.00078 -0.00093 0.00095 0.00075 0.00104 0.00084 0.00028 0.00040 0.00042 0.00054 -0.00045 -0.00014 -0.00025 0.00007 -0.00001 -0.00001 0.00007 0.00006 -0.00002 0.00001 -0.00004 -0.00001 0.00023 0.00010 0.00023 0.00010 -0.00032 -0.00062 -0.00032 -0.00062 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00004 -0.00003 0.00001 -0.00022 -0.00024 -0.00034 -0.00036 -0.00026 -0.00027 3.47350 2.46053 2.64045 2.75090 2.58268 1.99539 2.64985 1.87111 2.63645 1.87906 2.65149 1.88039 2.34519 2.92603 2.87461 2.08683 2.08771 2.87117 2.09171 2.09170 2.67321 2.68402 2.77389 2.74916 2.71713 2.67517 2.64724 2.66941 2.06972 2.67049 2.07016 2.65781 2.68224 2.06285 2.06933 2.67693 2.65186 2.06717 2.87684 2.09412 2.09408 2.04851 1.85405 1.92902 1.91967 1.91583 1.93940 1.90503 1.90036 1.93119 1.93285 1.85269 1.97238 1.93336 1.93448 1.90124 1.90306 1.81220 2.09700 2.11024 2.07565 2.05467 2.07404 2.15448 2.06459 2.19135 2.02724 2.10811 2.04614 2.12894 2.05600 2.09401 2.13318 2.11393 2.11553 2.05368 2.10841 2.09167 2.08308 2.17450 1.99046 2.11822 2.07444 2.04979 2.15896 2.08435 2.12977 2.06907 2.06346 2.15145 2.06827 2.07617 2.11126 2.09574 2.05604 2.10320 2.12393 1.87999 1.94601 1.94616 1.90119 1.90166 1.88806 2.15905 1.88245 2.24169 -0.00324 3.13868 -3.13856 -1.05355 1.05895 0.00096 -3.14109 3.13812 -0.00435 -3.13043 0.00842 0.00025 -3.14107 3.11246 0.97348 -1.02852 -1.03624 3.10797 1.10597 0.97905 -1.15993 3.12125 -1.44300 1.67191 2.72093 -0.44734 0.67145 -2.49683 0.01227 -3.12603 2.16907 -0.96923 -2.14733 0.99756 3.11255 -0.03870 -0.00289 3.12905 -3.11302 0.03665 0.00221 -3.13130 -0.00687 3.13673 3.13140 -0.00819 0.00374 -3.13737 -3.13967 0.00241 -0.00424 3.13824 3.13931 -0.00139 3.14085 -0.00036 -0.00121 3.14076 -3.14148 0.00086 -0.00080 3.14154 3.13958 0.00060 0.00732 -3.13166 0.00074 -3.13625 3.13429 -0.00270 3.14083 -0.00117 -0.00112 3.14007 -3.13979 0.00108 0.00212 -3.14019 -0.00094 -3.13637 3.13790 0.00247 -3.13840 -0.00313 -0.00136 3.13390 3.14154 0.00024 1.02825 -2.11305 -1.02790 2.11397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000020 0.008982 0.002164 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612747e-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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 21 22 22 24 24 24 23 12 18 24 14 35 15 36 21 39 25 40 25 10 11 26 27 12 28 29 16 17 13 14 15 19 20 21 30 22 31 19 20 32 33 23 23 34 25 37 38 1.8383 1.302 1.3972 1.4557 1.3667 1.0556 1.4022 0.9901 1.3951 0.9944 1.4032 0.9951 1.241 1.5484 1.5212 1.1043 1.1048 1.5194 1.1068 1.1069 1.4146 1.4203 1.4679 1.4548 1.4378 1.4156 1.4009 1.4126 1.0952 1.4132 1.0955 1.4064 1.4194 1.0916 1.095 1.4166 1.4033 1.0939 1.5223 1.1082 1.1081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 14 15 21 25 10 10 10 11 11 26 9 9 9 12 12 28 9 9 16 2 2 10 12 12 14 4 4 13 5 5 13 11 11 21 11 11 22 3 3 19 14 14 18 15 15 18 6 6 16 17 17 23 1 1 21 3 3 3 25 25 37 7 7 8 3 4 5 6 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 24 35 36 39 40 11 26 27 26 27 27 12 28 29 28 29 29 16 17 17 10 13 13 14 15 15 13 19 19 13 20 20 21 30 30 22 31 31 19 20 20 18 32 32 18 33 33 16 23 23 23 34 34 21 22 22 25 37 38 37 38 38 8 24 24 117.3702 106.2438 110.524 109.991 109.7631 111.114 109.1529 108.8825 110.6472 110.7464 106.1535 113.0089 110.7756 110.8404 108.9337 109.0294 103.8341 120.1485 120.9055 118.9284 117.7296 118.8337 123.4364 118.2971 125.5495 116.1533 120.7885 117.231 121.9804 117.8005 119.9806 122.2189 121.12 121.2071 117.6707 120.8028 119.8446 119.351 124.5848 114.0501 121.3651 118.8553 117.4464 123.6983 119.4267 122.0212 118.5521 118.23 123.2728 118.497 118.9518 120.9687 120.079 117.7972 120.5022 121.6996 107.7149 111.4948 111.507 108.927 108.9607 108.1817 123.704 107.8501 128.4459 -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 = 0.0001|-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 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 24 24 18 18 18 35 35 36 36 39 39 40 40 11 11 11 26 26 26 27 27 27 10 10 26 26 27 27 9 9 28 28 29 29 9 9 17 17 9 9 16 16 2 2 10 10 12 12 15 15 12 12 14 14 4 4 13 13 5 5 13 13 11 11 30 30 11 11 31 31 3 3 20 20 3 3 19 19 6 6 16 16 17 17 34 34 3 3 37 37 38 3 3 3 3 3 4 4 5 5 6 6 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 18 18 24 24 24 14 14 15 15 21 21 25 25 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 25 25 25 25 25 19 20 25 37 38 13 19 13 20 16 23 8 24 12 28 29 12 28 29 12 28 29 16 17 16 17 16 17 2 13 2 13 2 13 21 30 21 30 22 31 22 31 14 15 14 15 4 19 4 19 5 20 5 20 18 32 18 32 18 33 18 33 6 23 6 23 23 34 23 34 14 32 14 32 15 33 15 33 1 22 1 22 1 21 1 21 7 8 7 8 7 -0.0922 179.9271 -179.9385 -60.4826 60.5571 0.0382 -179.9961 179.7537 -0.3073 -179.358 0.4846 0.0193 -179.9646 178.2865 55.7293 -58.983 -59.4203 178.0226 63.3103 56.0511 -66.5061 178.7816 -82.838 95.6196 155.7392 -25.8032 38.3096 -143.2327 0.7782 -179.019 124.357 -55.4402 -122.9549 57.2479 178.3214 -2.2277 -0.1666 179.2844 -178.3494 2.1128 0.1267 -179.4111 -0.4246 179.685 179.3704 -0.5199 0.2547 -179.7093 -179.8447 0.1913 -0.2977 179.7648 179.8099 -0.1277 179.9415 -0.044 -0.0932 179.9213 -179.9678 0.0569 -0.0315 179.9932 179.8853 0.035 0.4156 -179.4347 0.0439 -179.6942 179.584 -0.1541 179.9431 -0.0724 -0.0776 179.9069 -179.8786 0.0976 0.14 -179.8838 -0.0548 -179.6996 179.7874 0.1426 -179.8168 -0.1815 -0.0763 179.5591 180.0101 0.0272 58.9341 -121.0487 -58.8797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 351.63069999999976 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7.067977 8.388042 7.181459 1.412607 2.831890 9.559664 9.536798 8.476804 0.000000 2.822606 6.523255 10.998102 8.830699 6.359729 3.754127 14.529905 13.534865 3.860203 4.650697 2.463716 6.083432 7.210651 8.524630 7.364171 2.828322 1.413155 9.753491 9.700964 8.680315 2.462717 0.000000 1.838267 7.065547 11.380456 9.369642 6.654640 2.474130 14.948902 13.878330 4.340617 5.086537 2.819776 6.571794 7.664929 9.015932 7.736979 2.431376 2.426129 10.159622 10.167579 9.034210 1.416572 1.403283 0.000000 14.204875 7.070923 1.455703 5.091932 6.110362 12.612420 2.365591 2.491338 9.117186 7.750429 10.277425 6.589447 5.164734 4.282281 4.870105 10.804658 11.027480 2.437527 2.867981 3.701099 11.972893 12.176540 12.596230 0.000000 15.325777 8.556802 2.405231 6.614247 7.175735 13.763816 1.403207 1.240979 10.497266 9.078898 11.587241 8.004077 6.553056 5.774160 6.063935 12.066715 12.304799 3.715029 4.367227 4.757348 13.174264 13.395073 13.784262 1.522321 0.000000 6.665229 2.668750 8.419082 5.059112 4.835458 5.813579 11.611785 11.162729 1.104310 2.176941 2.172118 2.798679 4.209184 5.149549 5.070096 3.426184 2.693576 7.038378 6.509471 6.431121 4.612012 4.091678 4.850500 9.290923 10.704335 0.000000 6.652720 2.628790 8.377578 5.006485 4.832149 5.010842 11.558668 11.119595 1.104758 2.173765 2.173710 2.768525 4.175322 5.103034 5.047219 2.731361 3.398492 6.998021 6.461680 6.402491 4.114385 4.587540 4.850282 9.241817 10.656293 1.766019 0.000000 6.660706 3.155633 6.637395 4.857294 2.444549 5.010846 10.113234 9.257704 2.199651 1.106836 2.761474 2.150543 2.891963 4.251874 3.061408 3.052396 3.827008 5.360264 5.316744 4.404042 4.233828 4.826660 4.973001 7.761846 9.017707 3.101983 2.566012 0.000000 6.718528 3.148942 6.663321 4.865904 2.455658 5.840273 10.141674 9.286696 2.200521 1.106898 2.787805 2.151824 2.905151 4.266358 3.079684 3.709812 3.260608 5.383769 5.336817 4.426362 4.751057 4.405848 5.016180 7.788338 9.046050 2.549460 3.100610 1.742471 0.000000 4.947514 4.907613 9.393346 7.043108 5.204577 2.594104 12.782035 11.970831 2.772374 3.362411 2.192285 4.520041 5.605071 6.790145 5.925655 1.095248 3.446101 8.130174 7.960191 7.219969 2.152205 3.923148 3.413309 10.463957 11.727050 3.784110 2.579732 2.896045 4.015377 0.000000 4.993797 4.995799 9.794822 7.232350 5.579179 5.321680 13.178692 12.408291 2.769923 3.563705 2.183104 4.718328 5.892663 7.058315 6.288108 3.436488 1.095479 8.504490 8.278294 7.614626 3.927340 2.171335 3.417336 10.848081 12.138960 2.480212 3.713664 4.212007 3.220526 4.358763 0.000000 12.869505 4.798507 2.815621 2.556086 5.332528 11.221269 4.611004 5.072027 7.201125 6.061127 8.544276 4.658616 3.476249 2.149461 3.930468 9.184513 9.361532 2.207552 1.091619 3.473081 10.483605 10.640673 11.131257 2.613259 4.120920 7.250285 7.197277 6.291389 6.311133 8.835822 9.135865 0.000000 10.738011 5.864149 2.531749 5.288464 2.697388 9.405931 6.068916 4.594531 6.769259 5.222161 7.497356 4.767322 3.486021 3.922951 2.188206 7.878056 8.123141 2.167834 3.439779 1.095033 8.799775 9.022088 9.316899 3.985413 4.730468 7.198363 7.175644 4.954165 4.976695 7.701011 8.124632 4.364723 0.000000 2.954145 7.308339 11.660623 9.576089 7.061650 4.639843 15.180978 14.152304 4.744877 5.490970 3.458993 6.879820 7.967396 9.267030 8.081351 3.922147 2.187345 10.443640 10.417786 9.360319 3.449363 1.093889 2.168985 12.846042 14.039000 4.800694 5.535775 5.750602 5.097808 5.016833 2.513053 11.353990 9.661773 0.000000 10.359934 1.490474 5.672214 1.055582 4.773325 8.778255 8.187630 8.347763 4.228561 3.680645 5.732912 2.228905 2.418253 1.946627 3.841691 6.516368 6.604226 4.376247 3.240041 4.626464 7.907098 7.980249 8.530552 6.054532 7.573457 4.101931 4.052190 4.280284 4.282294 6.243004 6.377676 3.580691 5.709104 8.737455 0.000000 8.453593 5.221009 4.710240 5.673439 0.990133 7.293921 8.319872 6.894075 5.180576 3.699379 5.571312 3.928237 3.269922 4.434296 1.979906 5.875999 6.115235 3.878255 4.683449 2.466015 6.651564 6.865795 7.094097 6.120786 7.011676 5.753910 5.751478 3.272225 3.287508 5.851132 6.258254 5.765024 2.305524 7.512434 5.668291 0.000000 14.347754 6.935294 2.128202 4.845004 6.391927 12.556819 2.604352 3.183519 9.102128 7.805461 10.315858 6.571938 5.212633 4.199354 5.102325 10.769482 11.179864 2.759109 2.846340 4.074380 11.982700 12.356415 12.708150 1.108154 2.154030 9.317268 9.093445 7.773967 7.997866 10.330197 11.057994 2.391447 4.491370 13.092878 5.833250 6.494710 0.000000 14.394192 6.938009 2.128325 4.844982 6.394046 12.937285 2.604420 3.184329 9.115297 7.813926 10.338244 6.576449 5.215335 4.200351 5.104599 10.995402 11.009550 2.759803 2.846325 4.075623 12.197473 12.210799 12.743236 1.108119 2.154440 9.156473 9.276571 7.980153 7.807671 10.723242 10.724998 2.389302 4.492036 12.829172 5.833917 6.497589 1.795066 0.000000 2.467624 8.307529 12.223649 10.488055 7.627593 0.994354 15.755763 14.605820 5.774181 6.374119 4.430072 7.780909 8.759002 10.087044 8.726797 3.243973 4.682529 11.075018 11.160668 9.930591 1.970649 3.920629 2.524599 13.454469 14.574446 6.569212 5.909076 5.868604 6.564388 3.567066 5.761913 12.123713 10.125503 4.632059 9.701093 7.951500 13.436741 13.781688 0.000000 17.298119 10.278722 4.368570 8.151758 9.149590 15.694656 0.995054 2.430185 12.365017 10.982896 13.503638 9.838517 8.412086 7.494049 8.015960 13.991059 14.229181 5.627341 6.080739 6.728091 15.120583 15.343651 15.746072 3.249353 1.975695 12.529376 12.476872 10.945277 10.974670 13.620494 14.031911 5.595728 6.691108 15.981373 9.167248 8.981259 3.524611 3.525120 16.516724 0.000000 0.5475281 0.0527059 0.0497786 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 17020 NPrTT= 87305 LenC2= 12428 LenP2D= 38464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.17D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 256 256 257 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1641.32315325751 -1641.27282918008 0.050324077435 -1641.68965836620 -0.416829186120 -1641.38377986206 0.305878504133 -1641.80473769966 -0.420957837600 -1641.84728223800 -0.042544538333 -1641.85048677127 -0.003204533279 -1641.85070443579 -0.000217664521 -1641.85071719764 -0.000012761844 -1641.85073764945 -0.000020451815 -1641.85073624726 0.000001402198 -1641.85073836871 -0.000002121456 -1641.85073840881 -0.000000040103 -1641.85073848154 -0.000000072722 -1641.85073848606 -0.000000004519 -1641.85073848624 -0.000000000186 -1641.85073848628 -0.000000000039 -1641.85073848623 0.000000000047 -1641.85073849 18 1.637000040187e+03 -8.126403613111e+03 2.713666013744e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.44380836e-01 -1.67619801e+00 2.35356734e-02 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 17 8 8 8 8 8 8 8 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 1 -0.037498147 -0.027987317 -0.014536067 -0.005375273 0.024540220 0.012711678 0.022815730 0.003002475 -0.025463804 0.004085599 -0.013336453 0.023874472 -0.027929990 0.011196762 -0.005735335 -0.004899378 0.019111845 -0.014290746 -0.000902994 -0.019745694 0.024747223 0.014676267 0.007507972 -0.033638794 -0.005121565 0.008065823 0.001155898 0.013985692 -0.001225216 0.006913381 0.018484687 0.019237756 0.007266288 -0.031229783 -0.002348434 -0.006010728 -0.001602896 -0.002025967 -0.011706186 0.013887735 0.001297163 -0.018465260 0.022600199 -0.009691058 0.009967167 -0.002431909 0.004563359 -0.005418149 -0.000814690 -0.015244698 0.006399402 -0.018089863 0.001564903 0.009915157 -0.001513651 -0.006783477 0.019328090 0.013414738 0.001211584 -0.010023033 0.002857635 0.004968071 -0.001345680 0.002051513 -0.008864515 0.005656506 0.030978827 0.007487680 0.020589442 0.002036844 -0.004275892 0.007186315 -0.008356671 0.015994392 0.002514192 0.002618182 -0.002230851 0.005740380 0.001891764 0.005199269 -0.001792520 -0.000954070 0.000126900 -0.007568711 0.001123522 -0.006939831 -0.003458170 -0.002175913 0.003998956 -0.002966948 0.003947142 -0.000692334 0.004365127 0.001496805 -0.001697642 0.003704159 0.004629800 -0.000202202 -0.005056618 -0.003033021 -0.005306462 0.000734023 -0.016436422 0.007320916 0.005837030 0.005270058 0.004021375 -0.013853950 0.000755406 -0.004091550 0.010267339 -0.006020463 -0.002601831 0.006536966 -0.017036946 -0.010332314 -0.007869661 0.007815501 -0.004793684 -0.006209875 0.037498147 0.012173723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1641.91428435487 -1641.91444258648 -0.000158231609 -1641.91444256938 0.000000017097 -1641.91454316836 -0.000100598975 -1641.91453462093 0.000008547432 -1641.91454432770 -0.000009706774 -1641.91454442254 -0.000000094837 -1641.91454458425 -0.000000161710 -1641.91454458645 -0.000000002201 -1641.91454458668 -0.000000000235 -1641.91454458672 -0.000000000035 -1641.91454458681 -0.000000000087 -1641.91454459 12 1.635234487538e+03 -8.037765589428e+03 2.670695533885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306670. IVT= 271494 IEndB= 271494 NGot= 2818572288 MDV= 1952334259 LenX= 1952334259 LenY= 1952250874 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.720432 -18.833250 -18.825152 -18.820893 -18.800620 -18.792508 -18.779215 -18.771384 -10.064350 -10.004815 -10.002616 -9.998536 -9.997087 -9.993807 -9.984236 -9.970279 -9.935123 -9.925704 -9.925535 -9.921968 -9.917916 -9.912531 -9.912302 -9.910603 -9.903043 -9.199235 -7.024634 -7.011734 -7.010892 -1.041792 -1.006019 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105.845650 105.844368 105.845741 105.844658 105.842043 105.844059 561.939002 1.635234487538D+03 PT11119.700S Fri Sep 1 12:42:13 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 Cl O O O O O O O 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 H -0.003115 -0.152453 -0.232811 -0.387636 -0.412290 -0.403128 -0.401693 -0.190510 -0.553195 -0.505795 0.596640 -0.001157 0.040881 0.198344 0.293820 -0.544673 -0.458130 0.438718 -0.567381 -0.656040 0.453831 -0.199824 -0.446394 -0.354062 0.155806 0.201275 0.257355 0.279919 0.260420 0.273070 0.246240 0.274490 0.253110 0.251747 0.372691 0.370435 0.254935 0.249994 0.351614 0.394950 0.00000 -18.79251 -18.77921 -18.77138 -10.06435 -10.00481 -10.00262 -9.99854 -9.99709 -9.99381 -9.98424 -9.97028 -9.93512 -9.92570 -9.92554 -9.92197 -9.91792 -9.91253 -9.91230 -9.91060 -9.90304 -9.19924 -7.02463 -7.01173 -7.01089 -1.04179 -1.00602 -1.00076 -0.98405 -0.98269 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6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 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 40 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 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 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0.04215 0.16531 0.13150 1.17466 0.81392 0.80821 0.23428 0.84767 0.75742 0.82240 0.12052 0.15015 0.10878 0.51150 0.25686 0.51027 0.25587 0.50473 0.22833 0.50436 0.23250 0.51038 0.22681 0.51487 0.24256 0.50969 0.21430 0.50698 0.23800 0.51145 0.23744 0.43201 0.18275 0.47909 0.14691 0.50505 0.23725 0.50510 0.23748 0.47481 0.16641 0.47040 0.13619 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 Cl O O O O O O O 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 H -0.067305 -0.342699 -0.240384 -0.397772 -0.446108 -0.418912 -0.420680 -0.189261 -0.557700 -0.480036 0.556587 0.239319 -0.001001 0.207452 0.252063 -0.514178 -0.449877 0.430393 -0.534412 -0.617975 0.403483 -0.219567 -0.326569 -0.336503 0.161992 0.231641 0.233864 0.266940 0.263131 0.262812 0.242568 0.276011 0.255022 0.251105 0.385241 0.374001 0.257695 0.257426 0.358779 0.393413 0.00000 1.12751554e+00 -7.99514852e-01 -4.87351095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8659 -2.0322 -1.2387 3.7252 -129.2757 -153.8619 -158.7924 7.1166 3.8624 -6.3471 18.0343 -6.5519 -11.4824 7.1166 3.8624 -6.3471 561.3723 31.0901 3.4525 44.4061 12.5399 44.2131 4.5859 -4.2718 14.0081 -16.0198 -18843.1126 -861.9263 -1726.9274 225.2798 -287.0164 334.7868 -234.0140 -482.7116 -262.4005 -4015.2322 -4201.1615 -449.6739 -402.5786 -217.1446 124.6401 0 -1641.9145446 4.506E-9 3.36E-5 13.4080479,-4.8711657,-8.5368822,5.2909941,2.8716105,-4.718912 C01 [X(C17H15Cl1O7)] 1.1275155 -0.7995149 -0.4873511 @ 0.000027889 0.000016096 0.000010382 -0.000021342 0.000011813 0.000017563 0.000015491 -0.000060799 -0.000002939 0.000214272 -0.000029124 -0.000050544 -0.000016512 0.000011920 -0.000035704 -0.000006703 0.000027362 -0.000021727 -0.000024448 -0.000004685 -0.000017526 0.000002140 -0.000025875 -0.000023593 0.000003615 -0.000028595 0.000011185 -0.000013105 0.000053426 -0.000012769 0.000009986 0.000008689 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-0.000016884 0.000007628 0.000000885 0.000010380 -0.000003074 0.000010830 -0.000009110 0.000005337 351.63069999999976 AuxInfo=1/0/N:17,9,22,10,16,19,20,24,11,18,23,12,21,14,15,25,13,1,2,6,4,5,7,8,3/E:(6,7)(14,15)(21,22)/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.1/rA:40ClO1OOOOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s10;s12;s4s13;s5s13;s11;s11;s3;s14s18;s15s18;s6s16;s17;s1s21s22;s3;s7s8s24;s9;s9;s10;s10;s16;s17;s19;s20;s22;s4;s5;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000153137 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C17H15ClO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 351.63069999999976 0 1 AuxInfo=1/0/N:17,9,22,10,16,19,20,24,11,18,23,12,21,14,15,25,13,1,2,6,4,5,7,8,3/E:(6,7)(14,15)(21,22)/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.1/rA:40ClO1OOOOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s10;s12;s4s13;s5s13;s11;s11;s3;s14s18;s15s18;s6s16;s17;s1s21s22;s3;s7s8s24;s9;s9;s10;s10;s16;s17;s19;s20;s22;s4;s5;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24715.inp" -scrdir="/scratch/" chk=000153137-Freq.chk nprocshared=8 mem=21GB #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 000153137 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 35 16 16 16 16 16 16 16 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 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000221 0.000052 0.085715 0.027208 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.065478e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2089.9210520035 288 672 288 95 95 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 40 40 40 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 0 351.63069999999976 AuxInfo=1/0/N:17,9,22,10,16,19,20,24,11,18,23,12,21,14,15,25,13,1,2,6,4,5,7,8,3/E:(6,7)(14,15)(21,22)/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.1/rA:40ClO1OOOOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s10;s12;s4s13;s5s13;s11;s11;s3;s14s18;s15s18;s6s16;s17;s1s21s22;s3;s7s8s24;s9;s9;s10;s10;s16;s17;s19;s20;s22;s4;s5;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.899780 0.000000 12.934009 6.429937 0.000000 11.183671 2.462544 4.856193 0.000000 8.154134 4.242982 4.789369 4.881532 0.000000 3.073789 7.404461 11.417094 9.562285 6.901163 0.000000 16.537548 9.323182 3.626153 7.166744 8.408721 14.916232 0.000000 15.329384 9.187794 2.768121 7.451722 7.226142 13.843826 2.332719 0.000000 6.178430 2.744053 8.160669 5.137890 4.282777 4.952739 11.466793 10.890677 0.000000 6.864467 2.417559 6.708839 4.370889 2.765105 5.542572 10.114265 9.408435 1.548405 0.000000 4.657711 4.256388 9.202001 6.610558 4.832765 3.716777 12.642068 11.861461 1.521163 2.531485 0.000000 8.366891 1.302011 5.724716 2.852716 2.945650 6.901353 8.926559 8.487202 2.558340 1.519352 3.895385 0.000000 9.395108 2.386119 4.257349 2.453555 2.431903 7.892258 7.518575 7.019284 3.953241 2.630800 5.156659 1.467936 0.000000 10.776794 2.789038 3.744747 1.366740 3.735326 9.189092 6.545656 6.460466 5.055075 3.932547 6.397868 2.509170 1.454793 0.000000 9.338160 3.732785 3.660198 3.721389 1.402195 7.926858 7.215028 6.290668 4.667424 3.142633 5.571840 2.583896 1.437839 2.455156 0.000000 4.112499 5.088795 9.687776 7.353656 5.244604 2.409566 13.154166 12.281547 2.544884 3.304981 1.414580 4.661383 5.812396 7.076993 6.089470 0.000000 4.132505 5.152114 9.919989 7.470800 5.466438 4.226267 13.384156 12.533528 2.559411 3.435637 1.420306 4.785119 5.983524 7.236809 6.301902 2.441723 0.000000 11.772127 5.045757 1.397241 3.658590 3.720276 10.244509 4.793354 4.165208 6.788840 5.364726 7.878989 4.330752 2.864876 2.429765 2.435335 8.410115 8.627548 0.000000 11.879316 4.204577 2.482182 2.375424 4.241927 10.277908 5.138090 5.108137 6.382271 5.137480 7.654644 3.824776 2.510362 1.415631 2.839738 8.274157 8.460928 1.406429 0.000000 10.572956 4.870350 2.362924 4.194592 2.427277 9.149304 5.981916 4.904281 6.063133 4.543115 6.961047 3.859075 2.485469 2.828526 1.400858 7.429285 7.658375 1.419386 2.463892 0.000000 2.795470 6.473147 10.786850 8.730871 6.168340 1.395074 14.315940 13.299268 3.851368 4.554595 2.462115 5.985896 7.067977 8.388042 7.181459 1.412606 2.831890 9.559664 9.536797 8.476803 0.000000 2.822605 6.523255 10.998102 8.830700 6.359730 3.754127 14.529906 13.534866 3.860204 4.650697 2.463717 6.083433 7.210651 8.524631 7.364171 2.828322 1.413155 9.753492 9.700963 8.680315 2.462717 0.000000 1.838268 7.065547 11.380456 9.369642 6.654640 2.474131 14.948902 13.878330 4.340617 5.086537 2.819776 6.571794 7.664929 9.015932 7.736979 2.431376 2.426129 10.159622 10.167578 9.034209 1.416572 1.403282 0.000000 14.204874 7.070923 1.455702 5.091932 6.110362 12.612420 2.365591 2.491338 9.117186 7.750428 10.277424 6.589446 5.164733 4.282281 4.870104 10.804657 11.027479 2.437527 2.867980 3.701098 11.972892 12.176540 12.596229 0.000000 15.325776 8.556801 2.405230 6.614247 7.175734 13.763816 1.403208 1.240978 10.497266 9.078897 11.587240 8.004077 6.553055 5.774160 6.063934 12.066714 12.304799 3.715028 4.367227 4.757348 13.174263 13.395073 13.784261 1.522321 0.000000 6.665229 2.668750 8.419082 5.059112 4.835459 5.813579 11.611784 11.162729 1.104310 2.176941 2.172118 2.798678 4.209184 5.149549 5.070096 3.426184 2.693576 7.038378 6.509470 6.431121 4.612011 4.091678 4.850499 9.290922 10.704334 0.000000 6.652719 2.628791 8.377579 5.006486 4.832150 5.010841 11.558668 11.119595 1.104757 2.173765 2.173709 2.768525 4.175322 5.103034 5.047220 2.731362 3.398492 6.998022 6.461680 6.402491 4.114385 4.587540 4.850282 9.241817 10.656293 1.766018 0.000000 6.660706 3.155632 6.637395 4.857295 2.444550 5.010846 10.113234 9.257704 2.199651 1.106836 2.761473 2.150543 2.891963 4.251874 3.061409 3.052396 3.827008 5.360265 5.316743 4.404042 4.233828 4.826660 4.973001 7.761845 9.017707 3.101982 2.566012 0.000000 6.718527 3.148942 6.663321 4.865904 2.455659 5.840273 10.141674 9.286696 2.200521 1.106898 2.787805 2.151824 2.905151 4.266359 3.079684 3.709812 3.260608 5.383770 5.336816 4.426361 4.751056 4.405848 5.016179 7.788337 9.046050 2.549459 3.100610 1.742471 0.000000 4.947514 4.907613 9.393347 7.043109 5.204578 2.594104 12.782036 11.970831 2.772374 3.362411 2.192284 4.520042 5.605071 6.790145 5.925656 1.095248 3.446102 8.130175 7.960191 7.219970 2.152205 3.923148 3.413309 10.463958 11.727050 3.784110 2.579732 2.896046 4.015377 0.000000 4.993797 4.995799 9.794822 7.232350 5.579180 5.321681 13.178692 12.408291 2.769923 3.563705 2.183104 4.718327 5.892662 7.058315 6.288108 3.436488 1.095479 8.504490 8.278293 7.614625 3.927340 2.171335 3.417336 10.848080 12.138959 2.480213 3.713664 4.212006 3.220525 4.358763 0.000000 12.869505 4.798508 2.815620 2.556086 5.332528 11.221270 4.611004 5.072026 7.201125 6.061127 8.544276 4.658617 3.476249 2.149461 3.930468 9.184513 9.361532 2.207552 1.091620 3.473081 10.483605 10.640674 11.131257 2.613258 4.120919 7.250285 7.197278 6.291389 6.311133 8.835823 9.135865 0.000000 10.738010 5.864148 2.531750 5.288464 2.697387 9.405931 6.068916 4.594532 6.769259 5.222160 7.497355 4.767322 3.486020 3.922951 2.188205 7.878055 8.123140 2.167834 3.439778 1.095033 8.799774 9.022088 9.316898 3.985413 4.730468 7.198362 7.175644 4.954164 4.976695 7.701011 8.124631 4.364722 0.000000 2.954145 7.308339 11.660624 9.576089 7.061651 4.639843 15.180978 14.152304 4.744878 5.490970 3.458994 6.879820 7.967396 9.267030 8.081351 3.922147 2.187345 10.443640 10.417785 9.360319 3.449363 1.093889 2.168985 12.846041 14.039000 4.800694 5.535775 5.750601 5.097808 5.016833 2.513054 11.353990 9.661772 0.000000 10.359934 1.490474 5.672213 1.055582 4.773325 8.778255 8.187630 8.347763 4.228561 3.680645 5.732912 2.228905 2.418254 1.946626 3.841691 6.516368 6.604226 4.376247 3.240040 4.626463 7.907098 7.980249 8.530552 6.054532 7.573456 4.101931 4.052190 4.280284 4.282294 6.243004 6.377676 3.580691 5.709104 8.737455 0.000000 8.453593 5.221008 4.710240 5.673439 0.990132 7.293921 8.319872 6.894076 5.180575 3.699379 5.571312 3.928237 3.269921 4.434297 1.979906 5.875998 6.115234 3.878255 4.683448 2.466015 6.651563 6.865796 7.094097 6.120786 7.011676 5.753909 5.751478 3.272224 3.287508 5.851132 6.258254 5.765023 2.305523 7.512433 5.668291 0.000000 14.347754 6.935294 2.128201 4.845004 6.391927 12.556819 2.604353 3.183519 9.102128 7.805461 10.315857 6.571939 5.212633 4.199354 5.102325 10.769482 11.179864 2.759109 2.846341 4.074380 11.982700 12.356416 12.708150 1.108155 2.154030 9.317268 9.093446 7.773967 7.997866 10.330197 11.057994 2.391447 4.491370 13.092878 5.833250 6.494710 0.000000 14.394192 6.938009 2.128324 4.844982 6.394045 12.937285 2.604420 3.184329 9.115297 7.813925 10.338244 6.576449 5.215335 4.200350 5.104599 10.995402 11.009549 2.759803 2.846325 4.075623 12.197472 12.210799 12.743236 1.108118 2.154440 9.156473 9.276571 7.980153 7.807671 10.723243 10.724997 2.389302 4.492036 12.829172 5.833916 6.497588 1.795066 0.000000 2.467624 8.307529 12.223650 10.488055 7.627593 0.994354 15.755764 14.605821 5.774181 6.374119 4.430072 7.780910 8.759002 10.087044 8.726797 3.243973 4.682530 11.075018 11.160667 9.930591 1.970649 3.920629 2.524599 13.454468 14.574446 6.569211 5.909076 5.868604 6.564388 3.567066 5.761913 12.123714 10.125503 4.632059 9.701093 7.951500 13.436741 13.781688 0.000000 17.298119 10.278722 4.368569 8.151758 9.149590 15.694657 0.995054 2.430184 12.365017 10.982895 13.503637 9.838518 8.412086 7.494049 8.015960 13.991058 14.229181 5.627341 6.080739 6.728091 15.120583 15.343651 15.746072 3.249353 1.975695 12.529376 12.476872 10.945277 10.974671 13.620495 14.031911 5.595727 6.691109 15.981373 9.167248 8.981259 3.524611 3.525120 16.516724 0.000000 C17H15ClO7 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 0 351.63069999999976 AuxInfo=1/0/N:17,9,22,10,16,19,20,24,11,18,23,12,21,14,15,25,13,1,2,6,4,5,7,8,3/E:(6,7)(14,15)(21,22)/CRV:1.3,3.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,24.1/rA:40ClO1OOOOOO1CCC3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s2s10;s12;s4s13;s5s13;s11;s11;s3;s14s18;s15s18;s6s16;s17;s1s21s22;s3;s7s8s24;s9;s9;s10;s10;s16;s17;s19;s20;s22;s4;s5;s24;s24;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5475281 0.0527059 0.0497786 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= 17020 NPrTT= 87305 LenC2= 12428 LenP2D= 38464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 3.17D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 256 256 256 257 257 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1641.42545278813 -1641.32259649221 0.102856295915 -1641.75040623457 -0.427809742357 -1641.39471416893 0.355692065645 -1641.86895028252 -0.474236113597 -1641.90861082449 -0.039660541968 -1641.91386128047 -0.005250455981 -1641.91436774081 -0.000506460340 -1641.91441751341 -0.000049772596 -1641.91442276037 -0.000005246967 -1641.91457351103 -0.000150750654 -1641.91457232728 0.000001183752 -1641.91457407140 -0.000001744128 -1641.91457406873 0.000000002669 -1641.91457413898 -0.000000070251 -1641.91457414375 -0.000000004768 -1641.91457414401 -0.000000000258 -1641.91457414403 -0.000000000022 -1641.91457414405 -0.000000000015 -1641.91457414 19 1.635234466952e+03 -8.037765491650e+03 2.670695398551e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878307142. IVT= 271966 IEndB= 271966 NGot= 2818572288 MDV= 1952333787 LenX= 1952333787 LenY= 1952250402 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878047331. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 6.46D+02 1.28D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 2.02D+02 3.23D+00. 120 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 9.23D-01 6.90D-02. 120 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 9.49D-04 2.51D-03. 106 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.84D-07 3.51D-05. 22 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 1.55D-11 4.11D-07. 3 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 3.47D-15 5.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 611 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.975 -18.323 205.359 -6.092 -0.622 144.548 539.971 -41.205 469.502 -12.444 2.338 281.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3062.400S Fri Sep 1 12:48:46 2017 -100.72043 -18.83325 -18.82514 -18.82089 -18.80062 -18.79251 -18.77921 -18.77138 -10.06435 -10.00482 -10.00262 -9.99853 -9.99709 -9.99381 -9.98424 -9.97028 -9.93514 -9.92570 -9.92554 -9.92197 -9.91792 -9.91254 -9.91230 -9.91060 -9.90304 -9.19923 -7.02463 -7.01173 -7.01089 -1.04179 -1.00602 -1.00076 -0.98405 -0.98269 -0.96271 -0.94755 -0.81265 -0.79745 -0.77490 -0.73863 -0.72368 -0.70263 -0.69230 -0.68868 -0.66721 -0.61551 -0.59787 -0.58609 -0.57062 -0.56509 -0.55598 -0.53015 -0.51160 -0.49759 -0.48519 -0.47672 -0.47080 -0.46137 -0.45648 -0.44641 -0.44021 -0.43431 -0.42845 -0.41798 -0.40514 -0.39960 -0.39674 -0.39228 -0.38315 -0.38007 -0.37839 -0.36806 -0.36298 -0.35512 -0.35358 -0.35080 -0.33771 -0.32599 -0.32352 -0.32184 -0.31749 -0.31188 -0.31104 -0.30714 -0.30076 -0.29970 -0.28964 -0.28665 -0.25909 -0.25734 -0.23106 -0.22289 -0.22079 -0.20831 -0.20498 -0.09954 -0.07302 -0.04915 -0.04070 -0.03656 -0.03362 -0.01481 0.00674 0.01115 0.03974 0.04847 0.06740 0.07857 0.08581 0.08876 0.09712 0.09894 0.10632 0.12334 0.12666 0.12753 0.14095 0.14700 0.14997 0.15569 0.16049 0.16137 0.16397 0.17179 0.17516 0.18006 0.19220 0.20036 0.20499 0.21140 0.22051 0.22354 0.22786 0.23727 0.24026 0.24739 0.25127 0.25607 0.26994 0.27255 0.27488 0.28105 0.28532 0.29165 0.29329 0.30467 0.31086 0.31414 0.32234 0.32954 0.33362 0.33623 0.34549 0.34661 0.35047 0.35597 0.36788 0.37089 0.37187 0.37533 0.38640 0.39097 0.39187 0.39582 0.39833 0.40487 0.40932 0.41565 0.42216 0.42468 0.43163 0.44641 0.45773 0.46903 0.47287 0.47554 0.48724 0.49114 0.50215 0.51474 0.51609 0.51883 0.53919 0.54040 0.55323 0.56839 0.57715 0.57989 0.58402 0.60589 0.61236 0.61459 0.62395 0.62770 0.63458 0.65808 0.68014 0.68481 0.68906 0.70764 0.71565 0.71801 0.72462 0.72924 0.73792 0.74586 0.75141 0.75463 0.76542 0.77586 0.78180 0.79131 0.80787 0.81392 0.84188 0.85175 0.86074 0.86528 0.88724 0.90387 0.91491 0.92088 0.94252 0.96110 0.97008 0.98015 0.98411 1.00302 1.01240 1.01804 1.03902 1.05178 1.05361 1.06381 1.07993 1.08953 1.10125 1.11098 1.13242 1.14451 1.15267 1.16763 1.18187 1.20091 1.22633 1.23624 1.29003 1.31836 1.36803 1.39261 1.42039 1.51705 1.55407 1.63634 1.65424 1.69031 1.71915 1.76285 1.81826 5.86073 5.89787 5.90467 8.80660 22.24570 22.32364 22.36728 22.49624 22.51940 22.54313 22.55174 22.56199 22.57047 22.61640 22.65606 22.68371 22.68541 22.69165 22.70373 22.76103 22.77252 41.42508 41.48745 41.49265 41.51300 41.52934 41.53467 41.56045 217.70916 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 Cl O O O O O O O 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 H -0.067320 -0.342673 -0.240395 -0.397760 -0.446056 -0.418903 -0.420686 -0.189247 -0.557722 -0.479935 0.556513 0.239382 -0.001171 0.207541 0.252037 -0.514132 -0.449769 0.430421 -0.534559 -0.617896 0.403407 -0.219650 -0.326488 -0.336533 0.161988 0.231634 0.233844 0.266916 0.263122 0.262814 0.242573 0.276023 0.255004 0.251129 0.385243 0.373992 0.257685 0.257430 0.358779 0.393419 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 Cl O O O O O O O C C C C C C C C C C C C C C C C C -0.067320 -0.342673 -0.240395 -0.012517 -0.072064 -0.060124 -0.027267 -0.189247 -0.092244 0.050103 0.556513 0.239382 -0.001171 0.207541 0.252037 -0.251318 -0.207196 0.430421 -0.258536 -0.362892 0.403407 0.031478 -0.326488 0.178583 0.161988 0.00000 -1.11941618e+00 -8.26030706e-01 -4.60922941e-01 3.51974961e+02 -1.83233620e+01 2.05358540e+02 -6.09158753e+00 -6.21872068e-01 1.44547626e+02 -0.6863 -0.0006 0.0012 0.0015 3.2140 4.7541 14.3552 17.8395 23.6998 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2323 17.2626 23.6597 25.0623 30.2156 49.3723 65.4176 102.5217 113.4145 126.7478 132.7655 135.1975 187.0321 208.8686 211.2105 225.1912 233.9641 246.0753 280.8564 289.8089 295.1669 315.7394 360.0847 380.1485 404.9230 413.2532 429.2301 446.7332 454.4491 465.2885 479.4557 508.2899 521.3819 546.3113 548.6675 552.4262 567.2981 599.2993 601.9268 622.0611 626.0875 633.8057 635.0247 663.7001 703.6861 720.1838 727.8928 785.4460 791.2161 807.1417 818.8745 844.3486 880.2889 884.8097 936.7755 941.9725 951.8942 972.1892 999.6617 1003.2523 1013.2686 1023.5629 1028.9867 1033.7410 1057.5820 1070.7547 1133.1424 1148.5361 1156.2223 1163.0384 1178.9841 1193.5247 1203.1800 1225.7294 1230.2580 1248.4172 1257.6859 1265.1650 1279.6516 1294.6442 1314.7119 1351.5831 1377.6121 1388.3511 1388.8078 1398.6802 1417.5505 1426.4292 1441.3367 1450.2518 1469.5745 1473.3170 1496.0465 1562.2307 1585.4706 1589.8820 1611.4845 1644.9727 1705.0412 2506.9724 2976.6017 2997.3391 3016.5007 3035.7955 3038.0332 3076.5566 3139.3182 3151.5760 3152.5510 3169.8821 3189.1338 3500.4495 3529.1236 3568.9639 7.1531 6.1917 10.3742 9.7806 7.3011 6.4064 8.3265 8.0432 4.8662 3.0853 2.7394 8.2452 5.9767 8.5600 7.4744 6.9090 4.4487 5.9733 3.6055 6.3871 4.7108 6.9599 7.1299 5.3341 6.6301 1.1513 5.8282 1.7851 1.9254 3.4307 4.2771 1.7349 7.6128 5.8964 6.1312 2.9674 7.0327 3.5383 5.1402 4.9631 1.5303 3.1342 5.0243 8.0802 3.2768 6.4408 2.3485 1.7239 2.0297 1.6207 1.9137 2.0997 4.0298 1.6033 1.8876 1.8503 7.0870 5.4230 2.7552 1.8984 3.6171 3.4318 1.0669 3.8211 3.0474 3.1017 1.4137 1.2037 1.4702 2.4124 1.4932 1.4941 1.0766 1.4722 1.8235 2.1855 1.6530 1.2066 2.5932 1.5162 2.2086 2.6244 2.1850 3.8642 2.7786 2.4527 2.8178 1.8409 3.4952 1.1107 1.6386 1.5409 3.3998 3.1151 4.3023 7.2683 6.7559 4.3037 9.3905 1.0762 1.0558 1.0624 1.0604 1.1042 1.0966 1.1024 1.0892 1.0919 1.0925 1.0961 1.0919 1.0648 1.0644 1.0658 0.0009 0.0011 0.0034 0.0036 0.0039 0.0092 0.0210 0.0498 0.0369 0.0292 0.0284 0.0888 0.1232 0.2200 0.1965 0.2064 0.1435 0.2131 0.1676 0.3161 0.2418 0.4088 0.5447 0.4542 0.6405 0.1158 0.6327 0.2099 0.2343 0.4376 0.5793 0.2641 1.2193 1.0369 1.0875 0.5336 1.3335 0.7487 1.0973 1.1315 0.3534 0.7418 1.1937 2.0971 0.9560 1.9682 0.7331 0.6266 0.7487 0.6221 0.7561 0.8819 1.8399 0.7396 0.9760 0.9673 3.7835 3.0199 1.6222 1.1258 2.1881 2.1184 0.6655 2.4058 2.0082 2.0952 1.0695 0.9356 1.1580 1.9226 1.2229 1.2540 0.9183 1.3032 1.6261 2.0068 1.5405 1.1379 2.5019 1.4973 2.2492 2.8246 2.4432 4.3884 3.1576 2.8271 3.3361 2.2069 4.2781 1.3764 2.0850 1.9707 4.4832 4.4793 6.3719 10.8247 10.3368 6.8613 16.0846 3.9852 5.5113 5.6236 5.6850 5.9959 5.9633 6.1477 6.3244 6.3898 6.3974 6.4893 6.5433 7.6871 7.8104 7.9987 0.0368 0.2090 0.0961 0.4821 1.9886 0.0097 2.1603 1.1807 0.6422 8.1722 0.5467 2.1934 0.2038 0.2125 0.1201 2.2551 0.0858 5.4668 0.4867 3.0586 16.0541 0.9884 1.7336 10.5051 8.7656 105.1479 15.8421 85.3205 85.6320 8.3727 40.1918 40.8269 10.4037 6.7483 39.0589 3.1531 2.1735 6.4779 6.1498 2.2674 120.4997 13.5772 6.4670 37.7730 7.1775 24.2470 20.9217 0.8359 11.6420 9.6828 21.6997 75.3355 0.0585 18.4314 15.9307 15.1255 59.7076 100.6597 41.6219 0.1053 17.1847 141.3050 125.7520 326.2589 84.1040 1.0348 1.4450 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