Gaussian 09 GINC-KIMIK2079 CBGUSER 000190091 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.1669999999998 0 1 AuxInfo=1/0/N:14,10,22,21,20,19,9,13,12,8,11,18,17,15,23,16,2,3,4,6,7,5,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:43OOOO1O1OO1CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s1s8;s11;s10;s3s4s13;s1s5;s16;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s2;s19;s3;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13270.inp" -scrdir="/scratch/" chk=000190091.chk nprocshared=4 mem=3GB #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 000190091 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 16 16 16 16 16 16 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 21 22 12 16 11 37 15 39 15 16 23 43 23 9 10 12 24 11 25 26 14 27 28 13 29 30 31 15 32 33 34 35 36 17 18 19 20 23 21 38 22 40 22 41 42 1.4684 1.3711 1.4263 0.9775 1.3896 0.9922 1.2028 1.2061 1.3733 1.0186 1.2093 1.541 1.5417 1.5357 1.1231 1.5332 1.1066 1.1115 1.5256 1.1091 1.1081 1.5483 1.1216 1.1073 1.1038 1.4938 1.1162 1.111 1.0959 1.0967 1.0965 1.4956 1.4065 1.3992 1.4009 1.4894 1.3996 1.093 1.3991 1.0936 1.3972 1.0911 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 11 15 23 9 9 9 10 10 12 8 8 8 11 11 25 8 8 8 14 14 27 2 2 2 9 9 13 1 1 1 8 8 30 11 11 11 15 15 32 10 10 10 34 34 35 3 3 4 1 1 5 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 6 6 7 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 16 37 39 43 10 12 24 12 24 24 11 25 26 25 26 26 14 27 28 27 28 28 9 13 29 13 29 29 8 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 4 13 13 5 17 17 18 19 19 20 23 23 21 38 38 22 40 40 22 41 41 21 42 42 7 18 18 117.8706 112.1013 113.3016 111.9794 110.9327 111.0872 108.313 110.5558 109.0095 106.8067 112.0637 109.2884 108.9936 110.6989 109.7297 105.8643 112.6722 109.485 109.6601 109.1783 110.2135 105.3694 111.219 110.2439 102.0648 110.1448 112.377 110.555 106.1856 104.5413 109.4333 112.7589 113.5619 109.8582 111.7819 109.0216 110.811 110.2873 108.8825 105.8925 111.9199 110.9762 111.7106 107.2562 107.4976 107.2332 119.0219 109.8687 131.071 123.2419 108.2909 128.4395 121.6759 118.2334 120.0888 119.7726 120.9197 119.2902 119.837 119.8344 120.3267 119.961 119.5696 120.4686 120.1745 119.718 120.1075 120.1588 119.7494 120.0917 119.7547 110.5721 129.6612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 16 16 16 12 12 37 37 37 39 39 43 43 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 2 2 2 9 9 9 29 29 29 11 11 32 32 33 33 1 1 5 5 16 16 19 19 16 16 18 18 17 17 23 23 17 17 20 20 17 17 38 38 18 18 40 40 19 19 41 41 1 1 1 1 1 2 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 12 12 12 16 16 11 11 11 15 15 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 8 30 31 5 17 9 13 29 4 13 7 18 11 25 26 11 25 26 11 25 26 14 27 28 14 27 28 14 27 28 1 30 31 1 30 31 1 30 31 2 13 29 2 13 29 2 13 29 34 35 36 34 35 36 34 35 36 15 32 33 15 32 33 15 32 33 3 4 3 4 3 4 18 19 18 19 20 23 20 23 21 38 21 38 22 40 22 40 6 7 6 7 22 41 22 41 21 42 21 42 20 42 20 42 153.7575 -86.8073 30.8156 -14.3983 167.3705 58.2734 -64.203 178.3129 -5.2722 176.7359 -1.6958 177.1621 -170.4535 -47.3662 67.8954 66.151 -170.7617 -55.5001 -50.8531 72.2342 -172.5042 71.4089 -166.8922 -51.7443 -164.8908 -43.1919 71.956 -47.7739 73.925 -170.9271 42.3669 -71.5419 162.667 -81.2442 164.847 39.0559 160.2882 46.3794 -79.4117 59.125 -178.3414 -54.5986 -63.1625 59.3712 -176.886 -179.647 -57.1134 66.6294 -61.3358 178.8802 59.2656 176.7917 57.0077 -62.6069 61.5083 -58.2757 -177.8903 -53.573 -175.7622 68.0764 -176.6789 61.1319 -55.0295 58.5267 -63.6625 -179.8239 -77.0058 105.3236 44.455 -133.2156 160.2394 -17.4312 -47.9035 132.5949 133.9853 -45.5163 179.4887 -2.0475 -1.0188 177.445 -179.8832 0.6135 0.607 -178.8963 0.7131 -178.9544 -177.7758 2.5567 144.9564 -36.3316 -36.5725 142.1395 0.1109 -179.8332 179.6117 -0.3324 0.0017 179.9132 179.6661 -0.4224 -0.4167 179.6721 179.5271 -0.3841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 230 258 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 43 43 43 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= 81546 LenC2= 13934 LenP2D= 43584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 6.63D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00179 0.00274 0.00295 0.00411 0.00590 0.00758 0.00970 0.01039 0.01293 0.01614 0.01755 0.01855 0.02038 0.02088 0.02093 0.02098 0.02108 0.02113 0.02116 0.02610 0.03245 0.03422 0.03543 0.03745 0.03891 0.04256 0.04550 0.04736 0.04751 0.04865 0.04935 0.05235 0.05321 0.05378 0.05468 0.05596 0.06129 0.06262 0.07286 0.08603 0.08653 0.09176 0.09281 0.10853 0.11561 0.12403 0.12538 0.13109 0.14518 0.14877 0.15929 0.15978 0.15999 0.16001 0.16011 0.16022 0.16037 0.16142 0.16761 0.17030 0.18517 0.19257 0.20999 0.21594 0.21996 0.22551 0.22679 0.23552 0.24259 0.24628 0.24807 0.24987 0.25202 0.25554 0.26350 0.27165 0.28176 0.28711 0.28890 0.29278 0.30050 0.30845 0.31520 0.31928 0.32150 0.32368 0.32534 0.32612 0.32760 0.32804 0.32912 0.33047 0.33262 0.33390 0.34054 0.34111 0.34165 0.34339 0.34439 0.34471 0.34702 0.34763 0.36501 0.39365 0.40440 0.41669 0.44112 0.44762 0.45241 0.45680 0.45860 0.47312 0.49013 0.49486 0.51429 0.52420 0.66732 0.82231 1.00471 1.02521 1.34727 2.35913 RFO step: Lambda=-3.52789071D-07. 1 2 3 0.00161179 0.00000139 0.00000000 0.00000096 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.82259 2.63388 2.78210 1.87521 2.70300 1.87758 2.34604 2.36646 2.61966 1.92432 2.37880 2.93459 2.93783 2.90522 2.09945 2.91503 2.09673 2.09215 2.91845 2.09524 2.09450 2.95486 2.08222 2.08762 2.08737 2.85015 2.08704 2.08752 2.08869 2.08864 2.09183 2.83738 2.69385 2.67232 2.67634 2.82975 2.66826 2.06870 2.66720 2.06674 2.67187 2.06945 2.06947 2.04304 1.90542 1.92125 1.94318 1.94470 1.96041 1.88818 1.93468 1.89224 1.83873 2.00315 1.90375 1.89262 1.89487 1.89552 1.86952 2.00027 1.88655 1.90153 1.89610 1.91759 1.85616 1.95847 1.93648 1.80578 1.92039 1.93551 1.90402 1.88977 1.85449 1.90145 1.96549 1.94943 1.89990 1.95335 1.89383 1.91535 1.91807 1.88349 1.89916 1.95879 1.93190 1.93828 1.87089 1.88259 1.87800 2.10251 1.94045 2.24001 2.16738 1.93108 2.18276 2.13887 2.05634 2.08762 2.08594 2.10676 2.08574 2.10274 2.07263 2.10777 2.10267 2.07111 2.10925 2.09316 2.09188 2.09813 2.09313 2.09241 2.09754 2.13803 1.96885 2.17599 2.80867 -1.35909 0.68522 -0.31202 2.89394 1.07115 -1.08504 -3.12464 -0.08850 3.03264 0.05460 -3.11309 -3.14021 -1.01003 1.02034 0.96030 3.09049 -1.16233 -1.06177 1.06841 3.09878 1.10684 -3.05939 -1.04932 -2.97939 -0.86243 1.14764 -0.96918 1.14778 -3.12534 0.88055 -1.16474 2.97420 -1.30760 2.93029 0.78605 2.93225 0.88696 -1.25728 1.02184 -3.09617 -0.98803 -1.11316 1.05201 -3.12303 -3.14029 -0.97512 1.13302 -1.15259 3.04113 0.95623 3.01887 0.92941 -1.15549 0.99494 -1.09452 3.10377 -0.97158 -3.09107 1.11901 3.13374 1.01425 -1.05886 1.00677 -1.11272 3.09736 -1.38532 1.73380 0.72013 -2.44393 2.78870 -0.37537 -0.80802 2.30524 2.39863 -0.77130 3.06210 -0.18451 -0.05067 2.98591 -3.07901 0.05256 0.03511 -3.11650 0.02865 -3.13136 -3.00921 0.11396 2.65857 -0.50979 -0.58802 2.52680 0.00297 3.13760 -3.12840 0.00623 0.00940 3.13570 -3.11336 0.01294 -0.02537 3.13156 3.12321 -0.00304 -0.00004 0.00004 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00006 -0.00001 -0.00008 0.00005 -0.00006 0.00003 0.00004 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00023 0.00003 0.00000 -0.00004 -0.00008 -0.00002 0.00005 0.00009 -0.00001 -0.00003 0.00009 -0.00004 -0.00001 0.00002 -0.00007 0.00001 -0.00011 0.00005 0.00004 0.00003 0.00003 -0.00002 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00005 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00010 -0.00014 0.00005 -0.00017 0.00015 0.00003 0.00001 -0.00007 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00005 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0.00073 0.00080 0.00076 0.00062 0.00070 0.00065 0.00063 0.00071 0.00066 -0.00111 -0.00116 -0.00109 -0.00119 -0.00124 -0.00117 -0.00113 -0.00119 -0.00111 -0.00001 -0.00011 -0.00014 -0.00021 -0.00031 -0.00034 -0.00021 -0.00031 -0.00034 -0.00058 -0.00056 -0.00060 -0.00060 -0.00057 -0.00062 -0.00065 -0.00063 -0.00068 0.00045 0.00082 0.00044 0.00081 0.00043 0.00080 0.00112 0.00104 0.00120 0.00112 0.00001 -0.00022 0.00009 -0.00014 -0.00008 -0.00006 -0.00015 -0.00014 0.00005 0.00008 0.00026 0.00028 -0.00146 -0.00128 -0.00167 -0.00149 0.00008 -0.00004 0.00007 -0.00006 -0.00013 -0.00018 -0.00015 -0.00020 0.00006 0.00011 0.00018 0.00023 -0.00008 0.00010 -0.00001 0.00001 -0.00006 0.00004 0.00001 -0.00011 0.00010 0.00000 -0.00010 0.00009 -0.00022 0.00016 0.00011 0.00012 -0.00008 0.00003 0.00008 -0.00003 -0.00001 -0.00012 0.00006 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00004 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00018 0.00013 -0.00001 0.00009 -0.00015 0.00017 -0.00019 0.00041 -0.00015 -0.00013 -0.00004 -0.00005 0.00008 0.00030 -0.00027 -0.00001 -0.00052 0.00033 0.00012 0.00017 -0.00003 -0.00004 0.00009 -0.00013 0.00000 0.00011 -0.00013 0.00005 0.00023 0.00002 -0.00016 -0.00005 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00002 -0.00009 0.00008 -0.00009 0.00017 -0.00010 0.00007 -0.00006 0.00002 -0.00010 0.00013 -0.00002 0.00006 0.00000 -0.00006 -0.00016 0.00018 -0.00001 0.00004 0.00008 -0.00012 -0.00001 0.00009 -0.00008 -0.00003 0.00012 -0.00009 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00012 0.00014 0.00033 0.00041 0.00030 -0.00051 -0.00056 0.00141 0.00131 0.00131 -0.00001 0.00040 -0.00032 -0.00009 -0.00023 0.00009 0.00009 -0.00079 -0.00047 -0.00047 -0.00062 -0.00030 -0.00030 0.00100 0.00112 0.00131 0.00142 0.00154 0.00173 0.00141 0.00153 0.00172 0.00092 0.00078 0.00086 0.00067 0.00053 0.00061 0.00071 0.00057 0.00065 -0.00081 -0.00084 -0.00078 -0.00094 -0.00096 -0.00091 -0.00094 -0.00097 -0.00091 -0.00131 -0.00144 -0.00151 -0.00151 -0.00165 -0.00172 -0.00154 -0.00168 -0.00175 -0.00074 -0.00072 -0.00082 -0.00084 -0.00082 -0.00092 -0.00078 -0.00077 -0.00086 0.00001 0.00047 0.00000 0.00045 0.00004 0.00049 -0.00068 -0.00014 -0.00074 -0.00019 0.00087 0.00090 0.00031 0.00034 -0.00077 -0.00068 -0.00024 -0.00015 -0.00011 -0.00001 -0.00015 -0.00005 -0.00133 -0.00110 -0.00128 -0.00106 -0.00004 -0.00016 -0.00013 -0.00025 -0.00017 -0.00023 -0.00028 -0.00034 0.00025 0.00031 0.00037 0.00043 2.82252 2.63399 2.78209 1.87522 2.70294 1.87763 2.34604 2.36635 2.61976 1.92432 2.37870 2.93468 2.93761 2.90538 2.09956 2.91515 2.09665 2.09217 2.91853 2.09521 2.09449 2.95473 2.08228 2.08761 2.08736 2.85014 2.08705 2.08754 2.08868 2.08860 2.09181 2.83735 2.69383 2.67233 2.67633 2.82980 2.66822 2.06869 2.66720 2.06674 2.67188 2.06944 2.06946 2.04322 1.90555 1.92125 1.94328 1.94455 1.96058 1.88800 1.93509 1.89210 1.83861 2.00311 1.90370 1.89270 1.89517 1.89525 1.86951 1.99975 1.88688 1.90165 1.89627 1.91756 1.85612 1.95856 1.93635 1.80578 1.92050 1.93538 1.90408 1.89000 1.85451 1.90129 1.96544 1.94942 1.89987 1.95338 1.89382 1.91536 1.91805 1.88340 1.89924 1.95870 1.93207 1.93818 1.87096 1.88253 1.87802 2.10241 1.94058 2.23999 2.16744 1.93109 2.18270 2.13871 2.05653 2.08761 2.08598 2.10684 2.08562 2.10273 2.07272 2.10769 2.10264 2.07124 2.10916 2.09318 2.09186 2.09813 2.09313 2.09240 2.09755 2.13801 1.96873 2.17613 2.80900 -1.35868 0.68552 -0.31253 2.89338 1.07256 -1.08373 -3.12334 -0.08851 3.03305 0.05429 -3.11319 -3.14045 -1.00994 1.02042 0.95951 3.09002 -1.16280 -1.06239 1.06811 3.09848 1.10783 -3.05827 -1.04801 -2.97797 -0.86088 1.14938 -0.96777 1.14931 -3.12361 0.88148 -1.16396 2.97507 -1.30693 2.93081 0.78666 2.93296 0.88752 -1.25663 1.02103 -3.09701 -0.98882 -1.11410 1.05105 -3.12394 -3.14123 -0.97609 1.13211 -1.15390 3.03969 0.95472 3.01736 0.92776 -1.15721 0.99340 -1.09620 3.10202 -0.97232 -3.09179 1.11818 3.13290 1.01343 -1.05978 1.00599 -1.11348 3.09649 -1.38531 1.73427 0.72014 -2.44348 2.78873 -0.37488 -0.80870 2.30510 2.39789 -0.77149 3.06297 -0.18360 -0.05036 2.98625 -3.07978 0.05188 0.03487 -3.11666 0.02854 -3.13137 -3.00936 0.11391 2.65725 -0.51089 -0.58930 2.52575 0.00293 3.13744 -3.12852 0.00598 0.00923 3.13547 -3.11364 0.01259 -0.02513 3.13187 3.12358 -0.00261 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000229 0.000039 0.006222 0.001612 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.033713e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 17 17 18 18 19 19 20 20 21 21 22 12 16 11 37 15 39 15 16 23 43 23 9 10 12 24 11 25 26 14 27 28 13 29 30 31 15 32 33 34 35 36 17 18 19 20 23 21 38 22 40 22 41 42 1.4937 1.3938 1.4722 0.9923 1.4304 0.9936 1.2415 1.2523 1.3863 1.0183 1.2588 1.5529 1.5546 1.5374 1.111 1.5426 1.1095 1.1071 1.5444 1.1088 1.1084 1.5636 1.1019 1.1047 1.1046 1.5082 1.1044 1.1047 1.1053 1.1053 1.1069 1.5015 1.4255 1.4141 1.4163 1.4974 1.412 1.0947 1.4114 1.0937 1.4139 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 12 11 15 23 9 9 9 10 10 12 8 8 8 11 11 25 8 8 8 14 14 27 2 2 2 9 9 13 1 1 1 8 8 30 11 11 11 15 15 32 10 10 10 34 34 35 3 3 4 1 1 5 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 6 6 7 1 2 3 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 16 37 39 43 10 12 24 12 24 24 11 25 26 25 26 26 14 27 28 27 28 28 9 13 29 13 29 29 8 30 31 30 31 31 15 32 33 32 33 33 34 35 36 35 36 36 4 13 13 5 17 17 18 19 19 20 23 23 21 38 38 22 40 40 22 41 41 21 42 42 7 18 18 117.0577 109.1728 110.0798 111.3362 111.423 112.3235 108.185 110.8489 108.4176 105.3516 114.7721 109.0769 108.4391 108.5679 108.6051 107.1157 114.6071 108.0914 108.9495 108.6383 109.8696 106.3502 112.2123 110.9524 103.4637 110.0302 110.8968 109.0925 108.276 106.2545 108.945 112.6143 111.6943 108.8565 111.919 108.5085 109.7415 109.8976 107.9158 108.8139 112.2303 110.6896 111.055 107.1943 107.8643 107.6015 120.4648 111.1797 128.3433 124.1817 110.643 125.063 122.5485 117.8198 119.6119 119.5157 120.7084 119.5041 120.4783 118.7529 120.7662 120.4744 118.666 120.851 119.9292 119.8558 120.2137 119.9275 119.8865 120.1802 122.5 112.8066 124.675 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 16 16 16 12 12 37 37 37 39 39 43 43 10 10 10 12 12 12 24 24 24 9 9 9 12 12 12 24 24 24 9 9 9 10 10 10 24 24 24 8 8 8 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 2 2 2 9 9 9 29 29 29 11 11 32 32 33 33 1 1 5 5 16 16 19 19 16 16 18 18 17 17 23 23 17 17 20 20 17 17 38 38 18 18 40 40 19 19 41 1 1 1 1 1 2 2 2 3 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 12 12 12 16 16 11 11 11 15 15 23 23 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 8 30 31 5 17 9 13 29 4 13 7 18 11 25 26 11 25 26 11 25 26 14 27 28 14 27 28 14 27 28 1 30 31 1 30 31 1 30 31 2 13 29 2 13 29 2 13 29 34 35 36 34 35 36 34 35 36 15 32 33 15 32 33 15 32 33 3 4 3 4 3 4 18 19 18 19 20 23 20 23 21 38 21 38 22 40 22 40 6 7 6 7 22 41 22 41 21 42 21 42 20 42 20 160.9249 -77.8701 39.2601 -17.8774 165.8106 61.3723 -62.1681 -179.0288 -5.0708 173.7576 3.1286 -178.367 -179.9209 -57.8702 58.4611 55.0214 177.0721 -66.5966 -60.8351 61.2156 177.5469 63.417 -175.29 -60.1214 -170.7064 -49.4134 65.7552 -55.5301 65.7629 -179.0685 50.4519 -66.7349 170.4094 -74.9202 167.893 45.0373 168.0057 50.8189 -72.0368 58.547 -177.3977 -56.6102 -63.7793 60.2759 -178.9366 -179.9255 -55.8702 64.9173 -66.0387 174.2441 54.7881 172.9687 53.2515 -66.2044 57.006 -62.7112 177.8329 -55.6673 -177.105 64.1143 179.55 58.1124 -60.6683 57.6838 -63.7539 177.4655 -79.373 99.3394 41.2606 -140.027 159.7805 -21.507 -46.2961 132.0806 137.4313 -44.192 175.4453 -10.5714 -2.9033 171.08 -176.4144 3.0114 2.0117 -178.5626 1.6416 -179.4139 -172.4148 6.5296 152.325 -29.2087 -33.691 144.7752 0.1703 179.7711 -179.2438 0.357 0.5388 179.6624 -178.3825 0.7412 -1.4537 179.4253 178.9469 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1669999999998 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2.472557 2.551624 6.213108 5.654820 4.743699 6.575710 6.286413 1.779190 0.000000 5.105182 4.690933 7.838093 7.522035 6.610619 7.849574 7.213277 2.843620 3.484428 2.199726 4.701503 4.214491 5.703190 1.106950 6.985298 6.286029 7.367811 7.811393 8.222671 8.966180 9.334258 9.663250 7.461989 2.594171 3.010339 4.099178 2.562942 3.111679 5.375773 4.888233 4.357016 6.060508 5.438057 1.788195 1.785185 0.000000 5.048712 0.992319 4.345563 3.429462 6.928516 5.703840 5.259084 3.368704 2.702922 4.601590 2.027740 4.235203 2.699913 4.688257 3.256834 6.307221 7.120487 6.857215 8.442962 7.983060 9.380362 9.172058 5.743474 2.924012 2.560459 3.695283 5.309070 5.245227 2.873482 3.930793 5.081334 3.701050 2.575727 4.446660 5.784164 4.363253 0.000000 3.804195 8.149126 8.116884 9.900321 2.770567 5.797276 5.051288 6.032244 6.515996 5.974934 7.078209 4.967131 7.858621 7.394329 8.697687 2.667651 2.165063 3.439734 1.094708 3.917335 2.184821 3.443795 4.698197 6.948921 7.445802 5.864366 5.870118 5.248183 6.421766 5.485413 4.828020 7.271133 8.645993 7.730117 7.607865 8.168881 8.846486 0.000000 6.100154 4.338020 0.993575 2.406449 7.624333 3.405931 4.021757 6.438635 5.396395 7.825179 3.973973 6.282735 3.289926 8.516200 2.002248 6.747985 6.683068 5.603947 7.996339 6.143429 8.376972 7.553589 4.171216 6.650154 5.919403 5.499162 8.559060 7.881142 3.635428 5.594943 7.297280 3.520203 4.094250 8.125938 9.555460 8.654666 4.901310 8.844532 0.000000 4.955347 7.367669 5.077254 7.245041 5.769822 2.495840 3.872916 6.957276 6.306542 7.605835 6.057392 6.286309 5.833639 8.732002 6.090102 4.727110 3.439041 2.165168 3.916206 1.093671 3.442831 2.184355 2.703322 7.868257 7.152943 5.494150 8.175947 6.932002 5.401249 6.275678 6.996973 4.945354 6.737641 8.470581 9.357528 9.462110 8.055514 5.010757 5.628832 0.000000 5.622990 9.715388 8.781845 10.788684 5.098249 6.132953 6.183886 7.931303 8.020908 7.902492 8.454088 7.013937 8.836473 9.190598 9.553750 4.671489 3.443084 3.930155 2.175425 3.439614 1.095106 2.180988 5.419402 8.943100 8.896739 7.152165 8.014376 7.009643 7.803144 7.445332 7.112274 8.015561 9.637168 9.295124 9.389083 10.079924 10.400299 2.517152 9.458093 4.351928 0.000000 6.050306 9.391055 7.547782 9.666313 6.237069 4.883432 5.747547 8.292280 7.923157 8.562165 8.037847 7.521743 7.999386 9.743491 8.474422 5.428400 3.929783 3.444825 3.439972 2.175261 2.180637 1.095116 4.688382 9.308750 8.759098 6.986969 8.958968 7.691599 7.400923 7.751815 7.962832 7.056826 8.825523 9.592738 10.131339 10.616100 10.063878 4.352412 8.131665 2.517996 2.515520 0.000000 4.301136 4.444618 1.690817 3.899510 5.868248 1.018305 2.436364 5.320449 4.340603 6.491494 3.383820 4.967884 2.954872 7.407255 2.773827 4.819566 4.477531 3.299264 5.725535 3.823361 6.039370 5.231330 1.996470 5.899900 5.107014 4.023554 7.217420 6.268611 2.790528 4.562577 5.974098 2.506161 3.997944 7.063577 8.326723 7.815915 5.130732 6.633827 2.399772 3.428408 7.118731 5.871489 0.000000 0.3038724 0.1925229 0.1348451 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= 257 257 258 259 259 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 81546 LenC2= 13855 LenP2D= 43175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.06D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 259 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1146.33107724204 -1146.22647078155 0.104606460489 -1146.67406051851 -0.447589736960 -1146.61032857370 0.063731944810 -1146.80937553023 -0.199046956534 -1146.87175649940 -0.062380969170 -1146.87229716051 -0.000540661109 -1146.87277276460 -0.000475604092 -1146.87281441981 -0.000041655212 -1146.87281768478 -0.000003264967 -1146.87275059022 0.000067094562 -1146.87275421433 -0.000003624112 -1146.87275191458 0.000002299751 -1146.87275545432 -0.000003539743 -1146.87275552855 -0.000000074228 -1146.87275553042 -0.000000001873 -1146.87275553062 -0.000000000196 -1146.87275553065 -0.000000000034 -1146.87275553067 -0.000000000021 -1146.87275553 19 1.142705299058e+03 -6.801294842824e+03 2.453138982192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 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. -4.61542447e-01 -1.91918485e-01 1.51084144e+00 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 8 8 8 8 8 8 8 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 1 1 1 1 0.004960764 -0.000523275 0.011404940 0.020977630 0.002469095 -0.022881089 -0.029869867 -0.011749895 -0.018116298 0.067661663 -0.008938569 0.014458869 -0.028606765 0.037995803 -0.052170161 0.011692433 -0.019745262 0.016991654 0.022888926 0.022425918 -0.065791471 0.003037982 0.005829067 -0.007346938 -0.008457429 -0.001860984 0.001340007 -0.004730576 0.002237860 -0.002805234 -0.014999414 -0.007045264 0.002518102 0.008209473 -0.004774071 -0.002252119 -0.009456360 0.003516388 0.015814353 0.000098225 0.004870219 0.004046484 -0.043972498 0.007517796 -0.000795084 0.014698633 -0.034605585 0.043007137 -0.001954518 0.008119523 -0.009566827 0.008124449 0.000829928 -0.001837666 -0.006657275 0.006479307 -0.002601011 0.001689136 -0.010140418 0.004477229 -0.010881544 0.005824822 0.002443232 -0.004322217 -0.009426424 0.005370030 -0.020925503 -0.017800115 0.044447487 -0.006880195 -0.000553256 0.003540569 0.004722797 -0.002013783 -0.000513895 0.003438570 0.001014182 -0.002515007 0.001422972 -0.000249765 -0.000514121 0.000047984 -0.001040579 0.000688812 0.000508490 0.002830303 0.013185136 0.000994680 0.003326959 -0.001624991 0.001991143 0.000576817 -0.000014544 0.005935160 0.000614410 -0.004386136 0.001482815 0.000575502 -0.005301652 0.002218184 -0.002765688 0.005044266 -0.001609925 0.004753913 0.003015434 0.004519924 0.000984436 -0.004710559 0.005783697 0.004282618 0.009538798 0.000578795 0.001240692 -0.000694324 0.003111514 0.001588786 0.001524335 0.000589147 0.000535086 -0.000609544 -0.002563074 0.000652345 0.001145013 -0.001772030 -0.001992119 0.001261609 -0.003725995 0.004133277 0.001785178 0.067661663 0.014976797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1146.89529735749 -1146.89534417478 -0.000046817287 -1146.89534079809 0.000003376690 -1146.89534536773 -0.000004569637 -1146.89534546735 -0.000000099622 -1146.89534550041 -0.000000033066 -1146.89534550201 -0.000000001596 -1146.89534550230 -0.000000000294 -1146.89534550233 -0.000000000025 -1146.89534550233 -0.000000000003 -1146.89534550 10 1.141533976113e+03 -6.742266605128e+03 2.424390616682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 240576 IEndB= 240576 NGot= 402653184 MDV= 402502419 LenX= 402502419 LenY= 402429078 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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 -18.840548 -18.800848 -18.797098 -18.791123 -18.769681 -18.761430 -18.759366 -10.062666 -10.038021 -10.030614 -9.967886 -9.946959 -9.942430 -9.941881 -9.934956 -9.928248 -9.927496 -9.926994 -9.926989 -9.912902 -9.905526 -9.896588 -9.888597 -1.038009 -1.009569 -1.002828 -0.961902 -0.938965 -0.929636 -0.926349 -0.803171 -0.754021 -0.732207 -0.715226 -0.707389 -0.674099 -0.657296 -0.616727 -0.601208 -0.580023 -0.569822 -0.558940 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0.28035 0.48854 0.18383 0.51202 0.22100 0.46440 0.12955 0.51161 0.21669 0.51474 0.24650 0.51478 0.24752 0.44275 0.11657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O 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 H H H H -0.287974 -0.428924 -0.503601 -0.193907 -0.233433 -0.461206 -0.258159 -0.000175 -0.479589 -0.385062 -0.113827 -0.352796 -0.545137 -0.713993 0.246898 0.176475 0.201489 0.175920 -0.372338 -0.334610 -0.221159 -0.218684 0.088526 0.211987 0.209754 0.225421 0.200668 0.214543 0.313994 0.263771 0.239697 0.255994 0.241788 0.216636 0.222222 0.209293 0.327624 0.266974 0.406051 0.271704 0.238761 0.237705 0.440678 0.00000 -1.77915236e-01 -8.23593874e-02 1.81201709e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4522 -0.2093 4.6057 4.6326 -129.5280 -121.5540 -144.6046 10.6700 -3.6352 2.8805 2.3675 10.3416 -12.7091 10.6700 -3.6352 2.8805 -185.7207 -76.9671 -12.4031 6.3444 21.5531 35.6871 11.1474 -20.3832 -15.6004 11.6488 -5885.5428 -3395.8096 -925.8355 227.1962 -320.9124 -203.1368 105.8391 -230.1666 79.7825 -1617.7501 -1199.3300 -779.0175 37.1514 -168.4964 -14.5873 0 -1146.8953455 3.358E-9 2.907E-5 1.7601822,7.6886939,-9.4488762,7.9328962,-2.7026672,2.1415876 C01 [X(C16H20O7)] -0.1779152 -0.0823594 1.8120171 @ 0.000015559 0.000063240 -0.000026017 -0.000022034 0.000023144 0.000014424 -0.000010800 0.000018047 0.000032005 0.000031453 -0.000019884 0.000000005 -0.000013362 -0.000031803 0.000060214 0.000064987 -0.000036244 0.000043852 -0.000025671 -0.000015111 0.000072096 -0.000034961 0.000076309 0.000040988 0.000038465 0.000035489 0.000044837 -0.000024489 -0.000053296 -0.000065072 -0.000017791 -0.000058179 0.000007371 0.000026130 -0.000041610 0.000002488 0.000014916 0.000007438 -0.000013843 0.000037911 0.000009016 0.000024237 -0.000067539 0.000031661 -0.000055263 -0.000019879 -0.000020743 -0.000063834 -0.000023116 0.000033028 0.000002306 0.000000927 0.000042254 0.000016410 -0.000008514 -0.000007610 0.000015086 0.000020888 -0.000022935 -0.000009499 -0.000003138 0.000004276 -0.000016971 0.000002256 -0.000005070 0.000016137 -0.000001764 0.000023550 -0.000145352 0.000034023 0.000027438 -0.000005895 -0.000024881 0.000001916 -0.000012877 0.000004481 -0.000016109 0.000010691 -0.000019831 0.000003420 0.000033136 0.000007987 0.000004848 0.000009484 -0.000008341 -0.000016160 -0.000013694 -0.000012551 0.000006481 0.000003237 -0.000007157 -0.000006504 0.000009282 -0.000002569 0.000002259 -0.000005609 0.000019216 -0.000007711 -0.000009810 -0.000000113 -0.000008191 -0.000006050 0.000017609 -0.000008103 0.000000744 -0.000005376 -0.000016471 0.000007285 0.000026337 -0.000019181 -0.000008089 -0.000009578 0.000000162 0.000016410 0.000009557 -0.000017675 -0.000019335 -0.000009227 -0.000001017 0.000008242 0.000006551 0.000005668 0.000017297 0.000002327 -0.000005409 -0.000009247 -0.000008900 0.000015374 -0.000021807 304.1669999999998 AuxInfo=1/0/N:14,10,22,21,20,19,9,13,12,8,11,18,17,15,23,16,2,3,4,6,7,5,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:43OOOO1O1OO1CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s1s8;s11;s10;s3s4s13;s1s5;s16;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s2;s19;s3;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000190091 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.1669999999998 0 1 AuxInfo=1/0/N:14,10,22,21,20,19,9,13,12,8,11,18,17,15,23,16,2,3,4,6,7,5,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:43OOOO1O1OO1CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s1s8;s11;s10;s3s4s13;s1s5;s16;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s2;s19;s3;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14670.inp" -scrdir="/scratch/" chk=000190091-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 000190091 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 16 16 16 16 16 16 16 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000436 0.000080 0.073193 0.016130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.084699e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.4466679798 270 632 270 86 86 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1669999999998 AuxInfo=1/0/N:14,10,22,21,20,19,9,13,12,8,11,18,17,15,23,16,2,3,4,6,7,5,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:43OOOO1O1OO1CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s1s8;s11;s10;s3s4s13;s1s5;s16;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s2;s19;s3;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.383502 0.000000 5.272671 3.776926 0.000000 6.551254 3.346328 2.321173 0.000000 2.339244 6.160744 6.961166 8.451114 0.000000 3.900149 5.013371 2.696730 4.829223 5.378685 0.000000 2.808671 4.341639 3.472290 5.358041 3.698188 2.319812 0.000000 2.456572 3.066224 5.609619 5.979617 4.230270 5.302618 4.388992 0.000000 2.866696 2.502805 4.499542 4.771298 5.084221 4.424216 4.151267 1.552917 0.000000 3.098234 4.496924 6.939568 7.289786 4.598873 6.307826 5.584853 1.554633 2.567493 0.000000 3.389630 1.472227 3.158318 3.420884 5.457611 3.786192 3.485824 2.607399 1.542570 3.970776 0.000000 1.493652 3.601111 5.523067 6.377215 2.816057 4.841914 3.399860 1.537377 2.566854 2.545914 3.073562 0.000000 4.468022 2.501761 2.424785 2.477746 6.635805 3.504223 4.112466 3.966276 2.544958 5.108421 1.563643 4.500245 0.000000 4.542916 4.906743 7.632008 7.563668 6.142364 7.317500 6.851734 2.607960 3.144743 1.544376 4.574595 3.943559 5.488252 0.000000 5.440937 2.952479 1.430366 1.241470 7.381160 3.650529 4.283355 5.149527 3.893940 6.446099 2.545676 5.440528 1.508236 6.882229 0.000000 1.393790 5.555613 6.011835 7.574236 1.252278 4.261409 2.913941 3.729307 4.255570 4.196381 4.623727 2.463260 5.638665 5.710213 6.439822 0.000000 2.381733 6.368765 5.957310 7.805937 2.446011 3.679955 3.001960 4.827259 4.964048 5.242034 5.222785 3.760438 5.883526 6.666185 6.599422 1.501477 0.000000 2.931865 6.098365 4.908965 6.932412 3.638117 2.402778 2.443712 5.181291 4.901903 5.827773 4.853795 4.291300 5.182183 7.129551 5.714691 2.567035 1.425524 0.000000 3.534024 7.726030 7.279423 9.164846 3.012604 4.839224 4.364539 5.906360 6.142800 6.032209 6.561708 4.876032 7.181314 7.433262 7.944599 2.497208 1.414132 2.454400 0.000000 4.261622 7.269869 5.513986 7.638010 4.850157 2.827806 3.626320 6.451847 6.015410 6.986970 5.956897 5.668632 5.993702 8.205884 6.433049 3.849921 2.455034 1.416259 2.822708 0.000000 4.700097 8.679192 7.696064 9.706593 4.400163 5.062018 5.115119 7.051655 7.067999 7.166797 7.415478 6.124733 7.788452 8.480662 8.473877 3.805850 2.453363 2.835109 1.411981 2.445903 0.000000 4.989674 8.476311 6.921127 9.017549 5.158908 4.229324 4.820180 7.281718 7.006283 7.581381 7.150866 6.454676 7.262538 8.821528 7.802061 4.333676 2.834690 2.454679 2.446406 1.411424 1.413894 0.000000 2.909029 4.933034 3.499982 5.555188 4.052269 1.386264 1.258805 4.725045 4.245109 5.719694 3.780001 3.922331 4.059114 6.938620 4.372009 3.007325 2.540598 1.497440 3.826577 2.517342 4.325526 3.815149 0.000000 3.379579 2.732107 5.915877 5.959205 4.869542 6.035752 4.946376 1.110981 2.173175 2.177735 2.849036 2.121831 4.287741 2.811264 5.317664 4.553917 5.755935 6.092796 6.868144 7.404186 8.056746 8.286579 5.478243 0.000000 3.904331 2.776981 5.044616 4.855613 6.098023 5.257934 5.210599 2.183789 1.109542 2.783349 2.168091 3.514018 2.764800 2.763464 4.166945 5.297868 5.982125 5.896818 7.097840 6.922378 7.976273 7.890842 5.252127 2.503132 0.000000 2.556794 3.439893 4.532257 5.168064 4.885255 3.886865 3.991941 2.173673 1.107119 2.777204 2.166785 2.850340 2.727801 3.478967 4.136918 3.882923 4.319032 4.197614 5.412836 5.185445 6.217372 6.111565 3.769724 3.081220 1.783208 0.000000 3.405083 5.137063 7.713762 8.132015 4.329483 7.002568 5.980073 2.171810 3.509899 1.108754 4.769119 2.681056 6.042713 2.170007 7.300069 4.233831 5.445342 6.247024 6.114617 7.456140 7.353274 7.942950 6.236928 2.524284 3.807744 3.758665 0.000000 2.804899 5.073232 6.946825 7.546267 4.366610 5.928105 5.449729 2.182760 2.799643 1.108360 4.246287 2.825985 5.196028 2.185663 6.585757 3.805855 4.622511 5.234035 5.276091 6.272071 6.318416 6.750399 5.359683 3.090700 3.124682 2.550577 1.774736 0.000000 2.876540 2.033949 2.862840 3.763754 4.726081 3.152688 2.423354 2.852902 2.192293 4.293463 1.101865 2.721564 2.187738 5.194334 2.769440 3.911036 4.479728 4.084010 5.871803 5.261134 6.742134 6.482288 2.905582 3.191875 3.093539 2.546265 4.941218 4.473358 0.000000 2.091683 3.125326 4.949096 5.828433 3.122250 4.604809 2.857355 2.211352 2.908461 3.517893 2.831435 1.104723 4.295879 4.781017 4.960331 2.837367 4.046587 4.361804 5.291631 5.766033 6.495854 6.694244 3.682716 2.428605 3.886983 3.346254 3.664368 3.877152 2.234929 0.000000 2.126595 4.493641 6.574751 7.420041 2.471470 5.786793 4.166419 2.199799 3.528962 2.702169 4.138296 1.104588 5.592809 4.138890 6.518298 2.608763 4.076391 4.893968 4.977418 6.262743 6.329771 6.875605 4.736427 2.557287 4.359925 3.798615 2.366784 3.043102 3.786076 1.797027 0.000000 4.220949 3.438050 2.557196 3.259073 6.422164 2.814875 3.925615 4.200252 2.749517 5.165554 2.181995 4.611657 1.104413 5.646471 2.151354 5.305906 5.303522 4.492365 6.518955 5.143783 6.986794 6.379639 3.541505 4.768709 3.086743 2.466973 6.132094 5.014638 2.527952 4.553896 5.704860 0.000000 5.199973 2.791176 3.332743 2.646434 7.444228 4.511808 5.182156 4.263235 2.789617 5.229236 2.198217 5.107318 1.104668 5.289508 2.126057 6.464542 6.765693 6.132019 8.013797 6.902159 8.620147 8.117448 5.104160 4.475373 2.549110 3.074851 6.228585 5.385499 3.099273 5.017408 6.157553 1.796362 0.000000 4.783419 4.776593 7.221634 7.038701 6.666978 7.004945 6.879653 2.946436 2.899178 2.213223 4.315078 4.383081 4.939455 1.105285 6.382406 6.046905 6.818840 7.084791 7.630959 8.056735 8.551243 8.734916 6.833528 3.256558 2.236370 3.125778 3.106796 2.538487 5.080190 5.147030 4.807189 5.048776 4.593241 0.000000 5.213473 6.009415 8.651476 8.632414 6.596332 8.151449 7.711600 3.555698 4.164068 2.193820 5.637481 4.726372 6.506483 1.105262 7.931619 6.246626 7.167690 7.753217 7.759754 8.766665 8.783973 9.236780 7.733252 3.797734 3.795737 4.336935 2.472557 2.551624 6.213108 5.654820 4.743699 6.575709 6.286413 1.779190 0.000000 5.105182 4.690933 7.838093 7.522035 6.610619 7.849574 7.213277 2.843620 3.484428 2.199726 4.701503 4.214491 5.703190 1.106949 6.985298 6.286029 7.367811 7.811392 8.222671 8.966179 9.334258 9.663249 7.461989 2.594171 3.010339 4.099178 2.562941 3.111679 5.375774 4.888232 4.357016 6.060508 5.438057 1.788195 1.785185 0.000000 5.048712 0.992318 4.345563 3.429462 6.928516 5.703841 5.259084 3.368704 2.702922 4.601589 2.027741 4.235203 2.699914 4.688257 3.256835 6.307221 7.120487 6.857215 8.442962 7.983060 9.380363 9.172058 5.743475 2.924012 2.560459 3.695283 5.309069 5.245227 2.873482 3.930792 5.081333 3.701051 2.575728 4.446660 5.784164 4.363253 0.000000 3.804195 8.149126 8.116884 9.900320 2.770567 5.797275 5.051288 6.032243 6.515996 5.974933 7.078208 4.967132 7.858621 7.394329 8.697687 2.667652 2.165062 3.439734 1.094707 3.917334 2.184821 3.443795 4.698196 6.948921 7.445801 5.864365 5.870118 5.248183 6.421766 5.485413 4.828020 7.271132 8.645993 7.730116 7.607865 8.168881 8.846485 0.000000 6.100154 4.338020 0.993575 2.406450 7.624333 3.405930 4.021757 6.438635 5.396396 7.825180 3.973973 6.282735 3.289926 8.516200 2.002249 6.747985 6.683069 5.603947 7.996339 6.143430 8.376972 7.553589 4.171216 6.650154 5.919403 5.499162 8.559060 7.881142 3.635428 5.594943 7.297280 3.520203 4.094250 8.125938 9.555460 8.654666 4.901311 8.844531 0.000000 4.955347 7.367669 5.077254 7.245041 5.769821 2.495841 3.872916 6.957276 6.306542 7.605834 6.057391 6.286309 5.833639 8.732002 6.090102 4.727109 3.439040 2.165168 3.916206 1.093671 3.442831 2.184355 2.703322 7.868256 7.152943 5.494150 8.175946 6.932002 5.401249 6.275678 6.996973 4.945354 6.737642 8.470580 9.357528 9.462109 8.055514 5.010757 5.628832 0.000000 5.622990 9.715388 8.781845 10.788684 5.098248 6.132952 6.183886 7.931303 8.020908 7.902492 8.454088 7.013937 8.836472 9.190598 9.553750 4.671489 3.443083 3.930155 2.175424 3.439613 1.095105 2.180988 5.419402 8.943099 8.896738 7.152165 8.014376 7.009643 7.803144 7.445332 7.112273 8.015561 9.637168 9.295123 9.389083 10.079924 10.400299 2.517151 9.458093 4.351927 0.000000 6.050306 9.391056 7.547782 9.666313 6.237069 4.883432 5.747547 8.292279 7.923157 8.562165 8.037846 7.521743 7.999385 9.743491 8.474422 5.428400 3.929782 3.444825 3.439972 2.175261 2.180637 1.095116 4.688381 9.308749 8.759097 6.986968 8.958968 7.691599 7.400923 7.751815 7.962832 7.056825 8.825523 9.592738 10.131338 10.616100 10.063878 4.352412 8.131665 2.517996 2.515520 0.000000 4.301136 4.444618 1.690818 3.899511 5.868248 1.018305 2.436364 5.320449 4.340603 6.491494 3.383820 4.967883 2.954872 7.407254 2.773827 4.819565 4.477531 3.299264 5.725535 3.823361 6.039370 5.231330 1.996470 5.899900 5.107014 4.023553 7.217419 6.268611 2.790527 4.562577 5.974097 2.506161 3.997945 7.063577 8.326722 7.815915 5.130732 6.633826 2.399772 3.428408 7.118730 5.871489 0.000000 C16H20O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.1669999999998 AuxInfo=1/0/N:14,10,22,21,20,19,9,13,12,8,11,18,17,15,23,16,2,3,4,6,7,5,1/CRV:3.3,4.3,5.3,6.3,12.3,13.3,14.3,15.3,16.3,19.1,21.1,22.1/rA:43OOOO1O1OO1CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s2s9;s1s8;s11;s10;s3s4s13;s1s5;s16;s17;s17;s18;s19;s20s21;s6s7s18;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s14;s14;s14;s2;s19;s3;s20;s21;s22;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3038724 0.1925229 0.1348451 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= 81546 LenC2= 13855 LenP2D= 43175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 7.06D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 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= 258 260 260 260 260 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1146.35366230081 -1146.12631847674 0.227343824065 -1146.63387563174 -0.507557154995 -1146.68835342249 -0.054477790749 -1146.88213410654 -0.193780684051 -1146.89315214068 -0.011018034144 -1146.89484562799 -0.001693487310 -1146.89521639478 -0.000370766786 -1146.89527606845 -0.000059673670 -1146.89528163518 -0.000005566731 -1146.89539736735 -0.000115732166 -1146.89539998950 -0.000002622153 -1146.89539735499 0.000002634504 -1146.89540133976 -0.000003984769 -1146.89540140847 -0.000000068706 -1146.89540140975 -0.000000001281 -1146.89540141006 -0.000000000308 -1146.89540141017 -0.000000000107 -1146.89540141017 -0.000000000007 -1146.89540141 19 1.141533650825e+03 -6.742265739292e+03 2.424390019077e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652480 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= 760000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 3.68D+02 8.53D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.48D+02 3.05D+00. 129 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.49D-01 6.80D-02. 129 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 2.58D-04 8.91D-04. 86 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 4.11D-08 1.86D-05. 9 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 6.08D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 2.57D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 614 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.405 3.583 202.254 -17.909 16.484 144.451 411.960 22.269 340.276 -46.205 67.114 291.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7351.200S 2017-10-23T21:10:36.000+02:00 -18.84055 -18.80087 -18.79711 -18.79113 -18.76967 -18.76143 -18.75939 -10.06267 -10.03802 -10.03064 -9.96789 -9.94696 -9.94244 -9.94189 -9.93496 -9.92826 -9.92751 -9.92700 -9.92700 -9.91290 -9.90551 -9.89658 -9.88859 -1.03801 -1.00958 -1.00284 -0.96190 -0.93896 -0.92965 -0.92636 -0.80318 -0.75402 -0.73221 -0.71523 -0.70739 -0.67409 -0.65730 -0.61673 -0.60121 -0.58002 -0.56982 -0.55894 -0.55240 -0.52610 -0.50061 -0.49028 -0.46704 -0.46341 -0.44786 -0.44129 -0.44051 -0.42843 -0.42428 -0.42199 -0.41929 -0.40515 -0.40171 -0.39844 -0.39519 -0.38929 -0.38512 -0.37811 -0.37138 -0.36195 -0.35768 -0.34789 -0.34185 -0.33990 -0.33405 -0.32577 -0.32515 -0.31701 -0.30475 -0.30195 -0.29532 -0.29311 -0.28678 -0.27520 -0.27116 -0.25710 -0.25164 -0.24941 -0.24668 -0.23208 -0.22784 -0.22439 -0.09646 -0.07520 -0.07018 -0.02701 -0.01013 0.01145 0.03448 0.05151 0.07888 0.08043 0.08556 0.09170 0.09339 0.09749 0.10244 0.11083 0.11664 0.12295 0.12725 0.13196 0.13363 0.13787 0.14279 0.15074 0.15470 0.15689 0.16451 0.17222 0.17766 0.17803 0.18499 0.18786 0.19701 0.19901 0.20316 0.21025 0.21241 0.21963 0.22778 0.23226 0.23808 0.24480 0.25294 0.25962 0.26577 0.27056 0.27387 0.28519 0.28797 0.29638 0.30015 0.30177 0.30611 0.31408 0.32272 0.32715 0.33240 0.34350 0.34804 0.35360 0.35443 0.36066 0.36342 0.36759 0.37802 0.38653 0.39183 0.39835 0.40274 0.40635 0.41212 0.42333 0.42876 0.43352 0.44352 0.44501 0.44912 0.45967 0.47190 0.47815 0.48071 0.48917 0.49534 0.50119 0.51414 0.52593 0.54657 0.55278 0.57401 0.58024 0.59518 0.59952 0.61022 0.62164 0.62551 0.63454 0.65527 0.65844 0.67099 0.68119 0.69024 0.70393 0.70819 0.72646 0.73662 0.75104 0.77094 0.78557 0.78978 0.80982 0.81316 0.82913 0.83490 0.85196 0.86897 0.87617 0.89275 0.90716 0.91201 0.92267 0.93262 0.95132 0.95969 0.96817 0.99446 1.00238 1.01271 1.02140 1.03550 1.03681 1.05876 1.06786 1.07842 1.08515 1.09765 1.11116 1.11910 1.13595 1.14814 1.16496 1.16846 1.17995 1.18786 1.22122 1.22759 1.24233 1.28431 1.29072 1.31954 1.35094 1.35747 1.43154 1.45800 1.52889 1.56342 1.62087 1.66059 1.69473 1.72636 1.78335 1.83303 22.26279 22.37889 22.47338 22.48845 22.53733 22.55451 22.56081 22.57946 22.58940 22.62166 22.65726 22.66304 22.67304 22.68008 22.68113 22.76672 41.41138 41.48565 41.50532 41.51011 41.53442 41.54650 41.59495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O O O 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 H H H H -0.287863 -0.428932 -0.503583 -0.193883 -0.233267 -0.461227 -0.258159 -0.000694 -0.478849 -0.384778 -0.114065 -0.352899 -0.545208 -0.714067 0.246857 0.176036 0.201548 0.175949 -0.372380 -0.334681 -0.221147 -0.218721 0.088635 0.212055 0.209665 0.225272 0.200631 0.214522 0.314049 0.263834 0.239772 0.256014 0.241816 0.216660 0.222213 0.209309 0.327614 0.266984 0.406060 0.271733 0.238759 0.237721 0.440695 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 O O O O O O O C C C C C C C C C C C C C C C C -0.287863 -0.101318 -0.097523 -0.193883 -0.233267 -0.020532 -0.258159 0.211361 -0.043912 0.030375 0.199984 0.150708 -0.047379 -0.065885 0.246857 0.176036 0.201548 0.175949 -0.105395 -0.062948 0.017612 0.019000 0.088635 0.00000 4.18739834e-02 -1.86810012e-01 -1.81233766e+00 2.43404598e+02 3.58349720e+00 2.02253765e+02 -1.79089800e+01 1.64835975e+01 1.44450531e+02 -0.0004 0.0004 0.0007 4.1179 7.7423 9.7393 27.7002 38.5758 41.7948 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5684 38.5387 41.7685 60.7423 68.6156 77.1420 82.8075 90.0875 93.6419 105.8849 119.3090 125.4972 142.2359 164.9694 193.2333 207.0391 222.3792 234.1867 251.0427 268.9165 295.3054 317.9192 327.9300 357.6227 372.0792 395.5194 410.0096 411.2017 422.4402 438.3602 486.8877 520.7691 542.0008 553.6925 575.8414 599.8000 620.8371 657.2720 667.5827 693.0342 704.4969 755.5615 765.3955 777.1977 791.2774 793.0061 810.9919 815.8173 835.5711 870.4796 895.0046 905.4584 918.7577 936.9947 975.4884 975.9876 1003.8208 1006.4276 1017.0705 1026.7978 1034.6495 1040.6768 1061.2500 1074.0352 1076.2002 1093.8294 1118.0141 1134.2084 1145.7360 1174.3860 1176.4062 1193.9977 1207.1706 1225.7619 1233.2262 1244.7353 1258.8889 1278.3988 1288.0662 1296.6609 1308.8462 1325.1131 1334.2627 1354.8690 1362.4838 1367.1613 1369.1929 1382.2172 1390.2866 1391.8389 1431.8054 1444.8784 1458.6018 1470.5234 1476.2808 1478.8909 1487.5632 1492.4529 1579.6379 1601.5200 1618.5897 1626.2933 1703.0836 2972.0816 2973.3186 2976.2771 2976.5502 3014.4323 3014.8537 3026.4264 3040.1564 3065.9483 3069.2155 3073.5552 3078.2802 3088.2856 3092.6076 3137.8065 3152.1724 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