Gaussian 09 GINC-KIMIK2021 CBGUSER 000231998 EM64L-G09RevD.01 20-Dec-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 220.1366999999999 0 1 AuxInfo=1/0/N:17,6,5,8,7,10,9,12,11,14,13,16,15,2,4,3,1/CRV:12.3,13.3,15.1,16.1/rA:41OOO1O1CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;s2s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27980.inp" -scrdir="/scratch/" chk=000231998.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000231998 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 16 16 16 16 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 1 1 1 1 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 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 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 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 15 17 16 38 15 16 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 39 40 41 1.3816 1.4515 1.3816 0.9931 1.2072 1.2071 1.5347 1.5345 1.1072 1.1073 1.5345 1.1072 1.1073 1.5347 1.1074 1.1076 1.5348 1.1076 1.1074 1.5332 1.1074 1.1075 1.533 1.1075 1.1075 1.5329 1.1083 1.1107 1.5326 1.1087 1.1103 1.5021 1.1124 1.112 1.4974 1.1128 1.1134 1.0953 1.0947 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 16 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 1 1 3 2 2 4 1 1 1 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 38 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 3 13 13 4 14 14 39 40 41 40 41 41 117.0037 112.8229 111.365 109.878 109.8542 109.9081 109.8981 105.7869 111.3623 109.8652 109.8417 109.9192 109.9131 105.7891 111.3745 109.8806 109.88 109.9304 109.8777 105.7447 111.371 109.872 109.8723 109.9006 109.9381 105.7336 111.1368 109.8565 109.7909 110.0502 110.0288 105.8426 111.1241 109.8261 109.7786 110.0731 110.0668 105.8372 111.2223 110.1745 110.3233 109.8387 109.585 105.5424 111.2169 110.2288 110.3454 109.8383 109.6999 105.349 110.8717 110.6739 110.9358 108.4599 110.4138 105.3205 111.2408 111.0039 110.766 109.9934 108.789 104.8401 121.608 108.1045 130.2855 119.2969 109.3332 131.3673 110.2898 102.8427 108.7605 111.9704 110.708 111.9634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 38 38 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 12 12 36 36 37 37 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 17 17 17 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 3 13 39 40 41 4 14 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 1 3 1 3 1 3 2 4 2 4 2 4 1.4362 -178.0952 -47.1142 -166.6783 74.4683 0.3069 -179.1725 179.9221 57.8967 -58.0764 57.9002 -64.1252 179.9017 -58.0848 179.8897 63.9167 179.8712 -58.0704 57.8799 -58.1243 63.9341 179.8844 57.9036 179.962 -64.0877 179.8864 57.8739 -58.0536 -58.1195 179.8681 63.9406 57.9262 -64.0862 179.9862 179.9929 57.9587 -58.0447 57.9633 -64.0708 179.9257 -58.0145 179.9513 63.9479 179.9654 57.9314 -58.0409 -58.0387 179.9273 63.955 57.9435 -64.0906 179.9371 -179.8283 -57.7864 58.3494 -57.9067 64.1351 -179.7291 58.3478 -179.6104 -63.4746 -179.8149 -57.7398 58.2054 -57.9246 64.1505 -179.9043 58.3592 -179.5657 -63.6205 -175.6958 -55.2925 61.2416 62.0678 -177.5289 -60.9948 -53.4451 66.9582 -176.5077 -176.6465 60.5216 -55.5183 61.0521 -61.7798 -177.8197 -54.2928 -177.1247 66.8354 -146.4121 34.1111 91.8778 -87.5991 -23.0486 157.4746 -161.6564 18.9485 -38.2455 142.3594 76.0644 -103.3307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8193 LenP2D= 25703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.21D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00028 0.00153 0.00251 0.00296 0.00306 0.00307 0.00310 0.00316 0.00329 0.00336 0.00384 0.01928 0.02036 0.03351 0.03417 0.03417 0.03418 0.03448 0.03458 0.03492 0.03524 0.03589 0.03795 0.04267 0.04445 0.04569 0.04764 0.04772 0.04772 0.04781 0.04784 0.04801 0.04844 0.04939 0.05208 0.08163 0.08260 0.08362 0.08374 0.08418 0.08423 0.08424 0.08425 0.09119 0.09678 0.10120 0.10540 0.12101 0.12152 0.12209 0.12232 0.12274 0.12275 0.12278 0.12284 0.13144 0.13319 0.14078 0.15347 0.15991 0.16492 0.20562 0.21056 0.21697 0.21866 0.21902 0.21907 0.21909 0.21916 0.21930 0.22365 0.23099 0.24301 0.25211 0.26000 0.27677 0.28207 0.28987 0.29002 0.29009 0.29017 0.29085 0.29160 0.29211 0.31228 0.31300 0.31919 0.32218 0.32265 0.32293 0.32432 0.32529 0.32577 0.32642 0.32743 0.32817 0.32853 0.32858 0.32868 0.32869 0.32874 0.32877 0.32883 0.32886 0.32893 0.32896 0.32900 0.34084 0.34331 0.34366 0.34608 0.45908 0.48790 0.49126 0.81970 0.99693 RFO step: Lambda=-1.33259544D-09. 1 2 3 0.00242904 0.00000877 0.00000000 0.00000701 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.64927 2.80232 2.65910 1.88207 2.36545 2.36247 2.92007 2.92003 2.09807 2.09808 2.92003 2.09806 2.09805 2.91997 2.09759 2.09760 2.91993 2.09757 2.09756 2.91839 2.09851 2.09845 2.91849 2.09838 2.09838 2.91142 2.09157 2.09206 2.91075 2.09181 2.09175 2.87207 2.09284 2.09421 2.86439 2.09374 2.09391 2.08466 2.07682 2.08462 2.01770 1.90225 1.97720 1.90682 1.90696 1.90736 1.90750 1.85395 1.97708 1.90676 1.90685 1.90754 1.90758 1.85399 1.97693 1.90753 1.90758 1.90686 1.90714 1.85375 1.97671 1.90747 1.90743 1.90719 1.90714 1.85387 1.97086 1.90525 1.90553 1.91149 1.91248 1.85459 1.97046 1.90538 1.90537 1.91221 1.91207 1.85474 1.95823 1.91801 1.91692 1.90878 1.90962 1.84908 1.95703 1.91752 1.91768 1.90955 1.90949 1.84946 1.97511 1.93897 1.93384 1.88640 1.88213 1.84141 1.97806 1.93910 1.93843 1.88110 1.88048 1.84012 2.13998 1.92594 2.21726 2.12248 1.93629 2.22441 1.92583 1.82920 1.92570 1.94003 1.90278 1.93973 -0.00427 3.13409 -1.04641 -3.13632 1.05736 0.00052 -3.14064 3.14119 1.01035 -1.01102 1.01045 -1.12040 3.14142 -1.01097 3.14137 1.12000 -3.14090 -1.01047 1.01146 -1.01046 1.11998 -3.14129 1.01157 -3.14118 -1.11926 -3.14093 1.01158 -1.01036 -1.01052 -3.14118 1.12006 1.01169 -1.11897 -3.14092 3.13928 1.00868 -1.01183 1.00847 -1.12213 3.14054 -1.01283 3.13976 1.11924 -3.14096 1.01088 -1.00980 -1.01014 -3.14148 1.12102 1.01149 -1.11985 -3.14053 3.14041 -1.01512 1.01245 -1.01569 1.11196 3.13954 1.01225 3.13990 -1.11571 -3.14075 -1.01328 1.01491 -1.01325 1.11422 -3.14077 1.01504 -3.14067 -1.11248 3.12434 -1.03307 1.00790 0.99143 3.11720 -1.12501 -1.02674 1.09904 3.14001 -3.13854 1.02357 -1.01877 1.01262 -1.10845 3.13240 -1.00635 -3.12743 1.11342 3.09500 -0.05000 0.94001 -2.20500 -1.04283 2.09534 -3.13545 0.00661 -0.98217 2.15989 0.99577 -2.14536 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00003 0.00008 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00011 -0.00008 -0.00003 0.00008 -0.00005 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00041 -0.00033 0.00031 -0.00027 -0.00012 0.00001 -0.00006 0.00008 -0.00007 0.00006 -0.00003 -0.00001 -0.00011 0.00011 -0.00003 -0.00002 0.00004 0.00006 0.00001 -0.00001 0.00003 -0.00003 -0.00005 -0.00062 -0.00108 0.00127 0.00121 0.00126 -0.00009 -0.00020 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00029 0.00027 0.00025 0.00027 0.00025 0.00023 0.00027 0.00025 0.00023 0.00013 0.00011 0.00011 0.00012 0.00010 0.00010 0.00010 0.00008 0.00008 0.00000 0.00008 0.00008 0.00001 0.00009 0.00009 0.00003 0.00011 0.00011 -0.00014 -0.00011 -0.00011 -0.00012 -0.00010 -0.00009 -0.00012 -0.00009 -0.00009 0.00007 0.00008 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00003 -0.00001 -0.00007 -0.00006 -0.00008 -0.00009 -0.00007 -0.00009 -0.00010 -0.00008 -0.00011 -0.00189 -0.00120 -0.00129 -0.00198 -0.00129 -0.00138 -0.00195 -0.00126 -0.00135 -0.00065 -0.00052 -0.00050 -0.00067 -0.00054 -0.00052 -0.00067 -0.00054 -0.00052 -0.00653 -0.00702 -0.00727 -0.00776 -0.00715 -0.00764 -0.00133 -0.00144 -0.00145 -0.00156 -0.00149 -0.00160 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00011 0.00010 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00009 -0.00007 -0.00005 0.00007 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00039 -0.00038 0.00033 -0.00030 -0.00005 0.00000 -0.00006 0.00007 -0.00006 0.00006 -0.00001 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00003 -0.00062 -0.00116 0.00104 0.00100 0.00104 -0.00011 -0.00019 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00016 0.00015 0.00014 0.00015 0.00014 0.00013 0.00015 0.00014 0.00013 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -0.00007 0.00001 0.00001 -0.00006 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00014 -0.00011 -0.00011 -0.00013 -0.00011 -0.00010 -0.00013 -0.00011 -0.00010 0.00004 0.00003 0.00002 -0.00003 -0.00004 -0.00005 -0.00002 -0.00003 -0.00005 -0.00008 -0.00007 -0.00008 -0.00010 -0.00009 -0.00010 -0.00010 -0.00010 -0.00010 -0.00214 -0.00142 -0.00147 -0.00221 -0.00149 -0.00154 -0.00219 -0.00148 -0.00153 -0.00060 -0.00048 -0.00047 -0.00061 -0.00049 -0.00048 -0.00062 -0.00049 -0.00048 -0.00648 -0.00705 -0.00722 -0.00778 -0.00718 -0.00774 -0.00113 -0.00121 -0.00125 -0.00134 -0.00126 -0.00135 2.64928 2.80231 2.65912 1.88207 2.36545 2.36246 2.92007 2.92003 2.09807 2.09808 2.92003 2.09806 2.09805 2.91997 2.09759 2.09761 2.91993 2.09757 2.09756 2.91840 2.09852 2.09844 2.91849 2.09838 2.09838 2.91142 2.09152 2.09209 2.91074 2.09180 2.09175 2.87208 2.09274 2.09431 2.86438 2.09376 2.09390 2.08466 2.07682 2.08463 2.01770 1.90224 1.97719 1.90682 1.90697 1.90736 1.90750 1.85395 1.97709 1.90676 1.90686 1.90753 1.90759 1.85398 1.97694 1.90753 1.90758 1.90684 1.90715 1.85374 1.97670 1.90747 1.90743 1.90720 1.90715 1.85386 1.97085 1.90523 1.90555 1.91145 1.91254 1.85459 1.97046 1.90537 1.90538 1.91219 1.91209 1.85474 1.95821 1.91810 1.91684 1.90873 1.90969 1.84906 1.95702 1.91753 1.91767 1.90955 1.90950 1.84945 1.97510 1.93936 1.93346 1.88673 1.88183 1.84136 1.97806 1.93904 1.93850 1.88103 1.88054 1.84011 2.13997 1.92591 2.21730 2.12248 1.93628 2.22443 1.92585 1.82920 1.92569 1.94005 1.90277 1.93971 -0.00489 3.13293 -1.04537 -3.13532 1.05840 0.00042 -3.14082 3.14117 1.01033 -1.01103 1.01043 -1.12040 3.14142 -1.01099 3.14136 1.11999 -3.14074 -1.01032 1.01159 -1.01030 1.12011 -3.14116 1.01172 -3.14104 -1.11913 -3.14089 1.01162 -1.01032 -1.01049 -3.14116 1.12009 1.01172 -1.11895 -3.14090 3.13921 1.00869 -1.01182 1.00841 -1.12211 3.14057 -1.01288 3.13978 1.11927 -3.14110 1.01077 -1.00990 -1.01028 -3.14159 1.12092 1.01136 -1.11996 -3.14064 3.14045 -1.01510 1.01247 -1.01571 1.11193 3.13949 1.01223 3.13987 -1.11575 -3.14083 -1.01335 1.01484 -1.01335 1.11413 -3.14087 1.01493 -3.14077 -1.11258 3.12220 -1.03449 1.00643 0.98922 3.11571 -1.12655 -1.02893 1.09756 3.13849 -3.13914 1.02309 -1.01924 1.01201 -1.10894 3.13192 -1.00697 -3.12792 1.11294 3.08853 -0.05705 0.93279 -2.21278 -1.05001 2.08760 -3.13657 0.00540 -0.98342 2.15855 0.99451 -2.14671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.021409 0.002429 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.957925e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 15 17 16 38 15 16 6 7 18 19 8 20 21 9 22 23 10 24 25 11 26 27 12 28 29 13 30 31 14 32 33 15 34 35 16 36 37 39 40 41 1.4019 1.4829 1.4071 0.996 1.2517 1.2502 1.5452 1.5452 1.1102 1.1103 1.5452 1.1102 1.1102 1.5452 1.11 1.11 1.5452 1.11 1.11 1.5443 1.1105 1.1105 1.5444 1.1104 1.1104 1.5407 1.1068 1.1071 1.5403 1.1069 1.1069 1.5198 1.1075 1.1082 1.5158 1.108 1.1081 1.1032 1.099 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 15 16 6 6 6 7 7 18 5 5 5 8 8 20 5 5 5 9 9 22 6 6 6 10 10 24 7 7 7 11 11 26 8 8 8 12 12 28 9 9 9 13 13 30 10 10 10 14 14 32 11 11 11 15 15 34 12 12 12 16 16 36 1 1 3 2 2 4 1 1 1 39 39 40 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 38 7 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 15 34 35 34 35 35 16 36 37 36 37 37 3 13 13 4 14 14 39 40 41 40 41 41 115.6058 108.991 113.2851 109.2527 109.2606 109.2839 109.2916 106.2237 113.2784 109.2495 109.2544 109.2938 109.2965 106.2255 113.27 109.2935 109.2964 109.2549 109.271 106.2119 113.2572 109.2898 109.2878 109.2742 109.2713 106.2187 112.9222 109.1625 109.1787 109.5204 109.5771 106.2602 112.8991 109.17 109.1698 109.5617 109.5537 106.2687 112.1981 109.8938 109.8313 109.3649 109.4133 105.9445 112.1295 109.8656 109.8751 109.4092 109.4059 105.966 113.1656 111.0948 110.8006 108.0827 107.8379 105.5051 113.3345 111.1024 111.0638 107.7788 107.7436 105.4311 122.6118 110.3483 127.0396 121.6094 110.9411 127.4495 110.3419 104.8056 110.3344 111.1556 109.0214 111.1384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 17 17 15 15 15 38 38 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 9 9 9 30 30 30 31 31 31 10 10 10 32 32 32 33 33 33 11 11 34 34 35 35 12 12 36 36 37 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 15 15 17 17 17 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 3 13 39 40 41 4 14 8 20 21 8 20 21 8 20 21 9 22 23 9 22 23 9 22 23 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 31 13 30 31 13 30 31 14 32 33 14 32 33 14 32 33 15 34 35 15 34 35 15 34 35 16 36 37 16 36 37 16 36 37 1 3 1 3 1 3 2 4 2 4 2 -0.2446 179.57 -59.9547 -179.6982 60.5825 0.0301 -179.9451 179.9772 57.8886 -57.9272 57.8945 -64.194 179.9901 -57.9244 179.987 64.1711 -179.9603 -57.8954 57.9521 -57.895 64.1699 -179.9826 57.9587 -179.9765 -64.129 -179.9623 57.9595 -57.8893 -57.8984 -179.9766 64.1746 57.9657 -64.1125 -179.9613 179.8675 57.7931 -57.9739 57.7812 -64.2933 179.9398 -58.0307 179.8949 64.1279 -179.9637 57.9193 -57.857 -57.8768 -179.9938 64.2299 57.9541 -64.1629 -179.9392 179.9323 -58.1623 58.0093 -58.1945 63.7109 179.8826 57.9976 179.9029 -63.9254 -179.9519 -58.0565 58.1503 -58.0551 63.8402 -179.9529 58.1573 -179.9473 -63.7404 179.0113 -59.1908 57.7485 56.8048 178.6027 -64.4581 -58.8276 62.9702 179.9095 -179.8252 58.6463 -58.3711 58.0191 -63.5095 179.4731 -57.6597 -179.1883 63.7943 177.3307 -2.865 53.8587 -126.337 -59.7499 120.0544 -179.6479 0.3787 -56.2742 123.7524 57.0532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.1366999999999 AuxInfo=1/0/N:17,6,5,8,7,10,9,12,11,14,13,16,15,2,4,3,1/CRV:12.3,13.3,15.1,16.1/rA:41OOO1O1CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;s2s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.969185 0.000000 2.261482 15.210445 0.000000 15.129618 2.235663 14.524438 0.000000 7.333956 8.694747 6.784986 7.820188 0.000000 8.614586 7.396778 7.843370 6.773843 1.534712 0.000000 6.097778 9.929554 5.355989 9.222444 1.534533 2.534969 0.000000 9.860898 6.175742 9.235553 5.330514 2.534922 1.534525 3.899502 0.000000 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7.737705 2.579219 3.123763 9.290683 9.457505 2.554653 3.102709 10.319625 10.470270 1.763754 0.000000 14.114576 2.618398 13.006925 3.177432 6.694993 5.286594 7.828813 4.259582 9.209929 2.816314 10.383373 2.197491 11.734011 1.107960 12.926214 2.133243 15.364926 6.819666 7.046934 5.168366 5.464334 7.749211 7.950416 4.793338 4.453898 9.298079 9.468056 2.589401 3.138064 10.331368 10.481602 2.553081 3.104626 11.970829 11.823919 0.000000 14.108708 2.623887 13.018047 3.173067 6.693160 5.283773 7.826316 4.258024 9.208282 2.813605 10.381765 2.197073 11.732711 1.108052 12.928209 2.132850 15.362463 7.044338 6.819938 5.459406 5.166185 7.945615 7.747965 4.454183 4.791839 9.463764 9.299856 3.133084 2.587146 10.479364 10.330120 3.104449 2.554377 11.838205 11.952673 1.763144 0.000000 17.204647 0.995950 16.268426 2.389646 9.665737 8.386849 10.964172 7.086414 12.245701 5.813569 13.537124 4.516142 14.805687 3.274714 16.088160 1.970800 18.519955 9.750166 9.751060 8.502049 8.502624 11.052204 11.053476 7.201939 7.201901 12.309402 12.312407 5.980281 5.980898 13.615805 13.616606 4.688823 4.688712 14.895607 14.876882 3.534448 3.537779 0.000000 2.133857 17.833259 2.715571 16.985688 9.099132 10.306441 7.741578 11.650970 6.570320 12.877293 5.197820 14.207695 4.127585 15.429758 2.733300 16.744091 1.103153 9.167011 9.345220 10.260354 10.420272 7.680802 7.892054 11.844547 11.703628 6.667197 6.907450 12.838535 12.966663 5.101491 5.411519 14.258463 14.374116 4.614012 4.269254 15.427586 15.531057 18.672708 0.000000 2.059075 18.464116 3.797753 17.443758 9.597023 10.932512 8.365462 12.177950 7.016481 13.504557 5.818403 14.752518 4.456821 16.058326 3.320993 17.305752 1.099004 9.655915 9.645728 11.053205 11.044674 8.523212 8.511076 12.216819 12.223917 7.099957 7.083398 13.600532 13.593685 6.036853 6.019585 14.797645 14.792289 4.526297 4.567424 16.168943 16.161137 19.262011 1.816548 0.000000 2.133750 17.819732 2.720931 16.982536 9.093944 10.291724 7.726517 11.643993 6.568751 12.862996 5.183460 14.199637 4.134784 15.415732 2.737726 16.734620 1.103136 9.341379 9.175521 10.393267 10.244853 7.861850 7.663570 11.708212 11.837756 6.910286 6.681332 12.942649 12.823618 5.377289 5.082728 14.365865 14.260034 4.277351 4.643543 15.511618 15.410655 18.661877 1.796413 1.816348 0.000000 3.3743905 0.0607648 0.0599383 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= 194 194 194 195 197 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 8065 LenP2D= 25376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.22D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 192 193 194 195 195 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.160199176242 -809.170353159882 -0.010153983640 -809.495433965477 -0.325080805596 -809.303746779516 0.191687185961 -809.614851235605 -0.311104456088 -809.648597205756 -0.033745970151 -809.649051808244 -0.000454602488 -809.649100446549 -0.000048638305 -809.649115293812 -0.000014847263 -809.649139127143 -0.000023833331 -809.649138829188 0.000000297956 -809.649139344498 -0.000000515310 -809.649139341740 0.000000002758 -809.649139368351 -0.000000026612 -809.649139369061 -0.000000000709 -809.649139369082 -0.000000000022 -809.649139369076 0.000000000007 -809.649139369 17 8.063865453742e+02 -4.072151131683e+03 1.365427472520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.34389651e-01 -1.34604190e-03 4.91128090e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 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 1 1 1 1 -0.001371377 0.017176207 0.010203296 -0.016370375 -0.023850210 0.013096778 0.003544283 -0.061598523 -0.031784678 0.001884750 0.065049707 -0.027748900 0.000300193 -0.006335468 0.000497681 -0.000308218 0.006340743 -0.000589975 -0.000126580 0.005903280 -0.000630321 0.000082797 -0.005898367 0.000415734 0.001086913 -0.005467776 0.000951534 -0.001280182 0.005317303 -0.000053088 -0.000866708 -0.000337560 -0.004592706 -0.000351059 0.000069367 -0.003019142 -0.007831608 0.003458030 0.000853021 0.009845703 -0.002675038 0.001388826 -0.005251779 0.054387520 0.024505888 -0.004304611 -0.048482702 0.019691337 0.004474160 0.002150131 0.004409319 0.000012236 0.000038448 0.001985022 -0.000013937 -0.000228411 -0.001911663 0.000020561 0.000183124 0.001983148 -0.000031701 0.000006538 -0.001930712 0.000060350 0.000320969 0.001865606 0.000088018 0.000257037 -0.001707667 -0.000118231 -0.000441904 -0.001663855 -0.000050086 -0.000167600 0.001849838 -0.000195823 0.000195420 0.001901235 0.000119696 -0.000232861 -0.001950269 0.000267906 0.000031988 0.001922586 -0.000037950 -0.000044102 -0.001966126 -0.000215206 0.001218422 0.000771013 -0.000122556 0.002340346 0.000983691 0.000207470 -0.001431677 0.000440979 0.000210175 -0.002016302 0.001163358 -0.000556093 -0.003004650 0.000136193 0.002590264 -0.004742907 -0.003313109 -0.002583474 0.003801431 -0.003472021 -0.000883713 0.003404015 0.000609796 0.001808767 0.003554084 -0.002202587 0.002795875 -0.005118733 0.000340653 0.006962318 -0.001203518 0.000787592 0.006508831 -0.001925800 -0.004217304 0.065049707 0.012220126 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -809.662540431174 -809.662584615216 -0.000044184042 -809.662584930886 -0.000000315670 -809.662584919231 0.000000011655 -809.662584975696 -0.000000056465 -809.662584976688 -0.000000000992 -809.662584976809 -0.000000000121 -809.662584976807 0.000000000002 -809.662584977 8 8.056305522562e+02 -4.040115045557e+03 1.349888897639e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 939524096 MDV= 654436021 LenX= 654436021 LenY= 654388056 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 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0.93323 0.07549 0.15585 0.22685 1.17424 0.81419 0.72692 0.63570 0.85191 0.90221 0.93453 0.06764 0.15127 0.22938 1.17470 0.81392 0.80679 0.26340 0.86367 0.84575 0.70806 0.04448 0.06348 0.18761 1.17473 0.81392 0.81086 0.24985 0.86327 0.84572 0.69811 0.10494 0.07689 0.19098 1.17437 0.81434 0.75142 0.67073 0.71500 0.93704 0.97722 0.09011 0.17258 0.20347 0.51381 0.29227 0.51381 0.29223 0.51380 0.29215 0.51381 0.29215 0.51362 0.29018 0.51364 0.29031 0.51360 0.29005 0.51361 0.29007 0.51371 0.29566 0.51376 0.29516 0.51366 0.29468 0.51366 0.29473 0.51218 0.27008 0.51247 0.27264 0.51227 0.27010 0.51223 0.26976 0.50682 0.24619 0.50649 0.24734 0.50592 0.24170 0.50587 0.24184 0.47359 0.15136 0.51010 0.24948 0.51317 0.25424 0.51013 0.24938 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 O O O O 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 H H H H -0.266533 -0.418003 -0.236776 -0.231149 -0.383935 -0.384046 -0.385237 -0.384991 -0.368731 -0.368908 -0.376527 -0.376194 -0.504119 -0.487985 0.228143 0.170744 -0.506265 0.193920 0.193958 0.194047 0.194042 0.196204 0.196051 0.196352 0.196323 0.190632 0.191080 0.191659 0.191609 0.217736 0.214890 0.217627 0.218009 0.246987 0.246165 0.252380 0.252287 0.375050 0.240417 0.232594 0.240492 0.00000 3.04440777e-01 2.99164320e-02 -2.72457515e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7738 0.0760 -0.0693 0.7806 -93.1023 -116.0924 -101.5956 19.1938 -0.7208 0.5787 10.4944 -12.4957 2.0012 19.1938 -0.7208 0.5787 125.1235 3.0247 -6.5118 7.7741 -11.5297 -4.7510 -1.0333 -0.1485 -3.0080 2.6142 -15540.4399 -481.6588 -171.2821 681.7895 -34.8210 28.3508 5.5400 -2.3898 4.0007 -4094.5390 -3315.3747 -95.3113 28.7580 -5.6296 -18.5861 0 -809.662585 5.4E-9 2.932E-6 7.8023519,-9.2902135,1.4878616,14.2701526,-0.5358724,0.4302495 C01 [X(C13H24O4)] 0.3044408 0.0299164 -0.0272458 @ 0.000000898 0.000002647 0.000001567 -0.000005666 -0.000009073 -0.000001839 0.000004847 0.000005979 0.000000961 -0.000002082 -0.000005327 0.000001811 -0.000000815 -0.000000121 0.000000759 0.000000143 -0.000000104 -0.000001247 -0.000000443 0.000000428 0.000000026 -0.000000332 -0.000000347 0.000000784 0.000001804 0.000003461 0.000000503 0.000001842 -0.000001023 -0.000002306 -0.000001410 -0.000004831 0.000001992 -0.000000890 -0.000000607 0.000002214 0.000001300 0.000002558 -0.000001284 -0.000003263 0.000000728 -0.000002749 -0.000007167 -0.000011391 -0.000006990 0.000012407 0.000006585 0.000001264 0.000002303 0.000002612 0.000002407 -0.000000106 -0.000000936 0.000002038 -0.000000334 0.000001229 0.000002901 0.000000281 -0.000002361 -0.000001786 0.000000447 0.000001527 -0.000002132 -0.000000688 -0.000002103 -0.000001587 0.000001041 0.000002111 -0.000001894 -0.000000728 0.000000774 0.000002635 -0.000000086 -0.000001332 0.000002074 -0.000001094 -0.000001042 0.000001959 -0.000000346 0.000001951 0.000003133 0.000000704 -0.000002201 -0.000002209 -0.000000210 0.000001183 -0.000002372 -0.000000263 -0.000000156 -0.000004997 0.000001494 0.000002299 0.000000030 -0.000000939 -0.000002210 0.000001550 0.000000076 0.000000258 0.000000156 0.000000633 0.000006416 0.000007530 -0.000001964 0.000001237 0.000001533 0.000000150 -0.000003045 -0.000002289 -0.000000184 0.000001344 -0.000003667 0.000000390 0.000001074 -0.000000369 -0.000000031 -0.000001084 -0.000001987 -0.000001650 0.000001664 0.000001955 -0.000000070 0.000001231 -0.000000075 220.1366999999999 AuxInfo=1/0/N:17,6,5,8,7,10,9,12,11,14,13,16,15,2,4,3,1/CRV:12.3,13.3,15.1,16.1/rA:41OOO1O1CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;s2s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000231998 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H24O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,6,5,8,7,10,9,12,11,14,13,16,15,2,4,3,1/CRV:12.3,13.3,15.1,16.1/rA:41OOO1O1CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;s2s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29368.inp" -scrdir="/scratch/" chk=000231998-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000231998 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 16 16 16 16 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 1 1 1 1 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 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 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 1 1 1 1 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 (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| 0.000020 0.000007 0.164756 0.026144 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.354144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1074.9330145947 218 504 218 67 67 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 41 41 41 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 0 220.1366999999999 AuxInfo=1/0/N:17,6,5,8,7,10,9,12,11,14,13,16,15,2,4,3,1/CRV:12.3,13.3,15.1,16.1/rA:41OOO1O1CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;s2s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.405151 0.000000 2.328910 15.398850 0.000000 15.402200 2.320986 14.697665 0.000000 7.540774 8.883157 6.832795 7.908469 0.000000 8.874607 7.548841 7.898549 6.841002 1.545235 0.000000 6.311015 10.130140 5.362717 9.335549 1.545213 2.581316 0.000000 10.121965 6.319837 9.326162 5.371640 2.581218 1.545215 3.964026 0.000000 4.959788 11.454383 4.441304 10.466806 2.581049 3.963920 1.545182 5.162267 0.000000 11.445722 4.968028 10.456146 4.447187 3.963713 2.580843 5.162159 1.545162 6.508340 0.000000 3.779357 12.705255 2.910601 11.862410 3.959576 5.156465 2.575156 6.503697 1.544347 7.737305 0.000000 12.696766 3.788836 11.852141 2.916731 5.156053 3.959267 6.503422 2.574839 7.737099 1.544400 9.063127 0.000000 2.399400 14.009160 2.483687 13.013107 5.141605 6.489064 3.945085 7.722821 2.560561 9.053758 1.540655 10.297647 0.000000 13.999317 2.408778 13.000793 2.482937 6.487657 5.140119 7.721432 3.943873 9.052533 2.559280 10.296571 1.540300 11.604601 0.000000 1.401932 15.259469 1.251744 14.378634 6.471431 7.710680 5.129435 9.037947 3.924499 10.291484 2.554563 11.605114 1.519836 12.850751 0.000000 15.249764 1.407135 14.365602 1.250165 7.709037 6.468823 9.035703 5.127879 10.290058 3.921466 11.603321 2.553361 12.850616 1.515770 14.149921 0.000000 1.482922 17.697073 2.732125 16.776274 8.880697 10.148707 7.568005 11.456415 6.309695 12.729191 4.994384 14.028110 3.773811 15.288311 2.441602 16.576620 0.000000 7.623986 9.016317 7.105520 7.886113 1.110249 2.179859 2.180245 2.809340 2.809635 4.251004 4.248241 5.272764 5.258961 6.667413 6.644347 7.792004 8.999389 0.000000 7.616433 9.018122 7.131169 7.883182 1.110256 2.179968 2.180351 2.809701 2.810259 4.251686 4.250079 5.273157 5.260151 6.668328 6.652614 7.791727 8.998757 1.775980 0.000000 9.011317 7.626968 7.862116 7.127416 2.179815 1.110245 2.809367 2.180373 4.251103 2.809564 5.272405 4.249012 6.668454 5.257772 7.789047 6.645680 10.221374 2.535170 3.095387 0.000000 9.005287 7.628661 7.885715 7.123700 2.179874 1.110239 2.809744 2.180403 4.251795 2.810129 5.274245 4.249025 6.669730 5.258481 7.796478 6.644894 10.221202 3.095346 2.535207 1.775984 0.000000 6.502525 10.188160 5.309618 9.547132 2.180183 2.810010 1.109998 4.251951 2.179655 5.280027 2.801020 6.683535 4.234446 7.799959 5.247224 9.162846 7.665820 2.535982 3.095838 2.580847 3.133003 0.000000 6.493065 10.190265 5.343423 9.545100 2.180225 2.810502 1.110004 4.252532 2.179869 5.281053 2.803238 6.684267 4.235297 7.801238 5.257121 9.163068 7.664514 3.095792 2.535870 3.133212 2.581792 1.775440 0.000000 10.178903 6.507735 9.547266 5.334041 2.810325 2.180131 4.252381 1.109988 5.281055 2.179880 6.684924 2.801648 7.802696 4.234071 9.168958 5.250979 11.548592 3.133192 2.581650 3.095807 2.535718 4.786700 4.445649 0.000000 10.183634 6.506450 9.527380 5.339435 2.809740 2.180098 4.251744 1.109980 5.279913 2.179836 6.682992 2.802206 7.801010 4.233913 9.162118 5.252585 11.548190 2.580627 3.132751 2.536068 3.095800 4.444790 4.786650 1.775492 0.000000 5.088541 11.554958 4.853291 10.446796 2.807008 4.249053 2.178817 5.277065 1.110484 6.684321 2.182722 7.812330 2.791765 9.179256 4.206600 10.349306 6.478838 2.577928 3.130939 4.441416 4.783864 2.534526 3.094634 5.456755 5.158554 0.000000 5.074429 11.558566 4.887785 10.447066 2.808667 4.250665 2.179003 5.279359 1.110452 6.686708 2.183431 7.814838 2.791081 9.182037 4.216670 10.351399 6.475115 3.132483 2.580423 4.784675 4.443124 3.094602 2.533868 5.162073 5.458085 1.776749 0.000000 11.550131 5.087795 10.426914 4.877368 4.249559 2.807829 5.278079 2.178846 6.685205 1.110416 7.813213 2.183250 9.181261 2.789793 10.348474 4.208327 12.785335 4.441510 4.784376 2.578979 3.132416 5.159825 5.458177 3.094644 2.533931 6.806095 7.036452 0.000000 11.545496 5.089928 10.444466 4.872238 4.249622 2.807336 5.278060 2.178841 6.685699 1.110413 7.814333 2.183145 9.182252 2.790478 10.354006 4.206947 12.785181 4.783823 4.442659 3.130762 2.579063 5.456701 5.160855 2.534430 3.094604 7.034658 6.808923 1.776762 0.000000 4.085653 12.758982 2.807891 12.036513 4.254995 5.282535 2.812538 6.690375 2.184791 7.824065 1.106811 9.200489 2.174739 10.363083 2.779007 11.709846 5.135539 4.448347 4.790360 5.163011 5.460816 2.582167 3.134293 7.043317 6.814685 2.543060 3.100606 7.741988 7.943519 0.000000 4.070214 12.760202 2.866946 12.035250 4.254606 5.281703 2.810470 6.690488 2.184182 7.824023 1.107071 9.200841 2.175557 10.363490 2.795511 11.709864 5.132615 4.788439 4.450960 5.457179 5.163988 3.128510 2.582214 6.817386 7.041627 3.099782 2.544536 7.941927 7.743041 1.767440 0.000000 12.753163 4.086719 12.018381 2.850325 5.281378 4.254486 6.689902 2.810917 7.823302 2.184569 9.199877 1.106937 10.363620 2.175093 11.709324 2.789385 14.110378 5.162580 5.458216 4.449872 4.789252 6.815650 7.042518 3.130338 2.581962 7.740504 7.943155 2.544204 3.100254 9.298975 9.465932 0.000000 12.749882 4.088334 12.034183 2.841368 5.282324 4.254748 6.690599 2.811785 7.824617 2.184667 9.201588 1.106904 10.365387 2.175026 11.714985 2.786552 14.111067 5.459411 5.163954 4.789469 4.449263 7.042480 6.816435 2.582309 3.132530 7.942190 7.744375 3.100386 2.543539 9.467217 9.301220 1.767656 0.000000 2.594489 14.128764 3.194539 13.032614 5.293221 6.700705 4.263586 7.835935 2.821858 9.216402 2.197348 10.390834 1.107484 11.739954 2.140400 12.934557 4.009915 5.471627 5.176227 7.051076 6.824701 4.796079 4.455562 7.757876 7.957043 3.146346 2.595804 9.472341 9.305165 3.103869 2.549613 10.489137 10.340176 0.000000 2.636472 14.110448 3.161712 13.013891 5.275911 6.685984 4.252076 7.817793 2.806328 9.200039 2.194166 10.372283 1.108207 11.722668 2.137734 12.916276 4.034271 5.157097 5.451077 6.813005 7.038456 4.449952 4.786835 7.937532 7.737705 2.579219 3.123764 9.290683 9.457505 2.554653 3.102709 10.319624 10.470270 1.763754 0.000000 14.114576 2.618398 13.006925 3.177432 6.694993 5.286593 7.828812 4.259582 9.209929 2.816314 10.383373 2.197491 11.734011 1.107960 12.926214 2.133243 15.364926 6.819667 7.046934 5.168367 5.464334 7.749211 7.950416 4.793339 4.453898 9.298079 9.468056 2.589401 3.138064 10.331368 10.481602 2.553081 3.104626 11.970829 11.823919 0.000000 14.108709 2.623887 13.018047 3.173067 6.693161 5.283774 7.826316 4.258025 9.208282 2.813605 10.381766 2.197073 11.732711 1.108052 12.928210 2.132850 15.362463 7.044339 6.819939 5.459407 5.166185 7.945615 7.747965 4.454184 4.791839 9.463764 9.299856 3.133084 2.587146 10.479365 10.330121 3.104450 2.554377 11.838205 11.952674 1.763144 0.000000 17.204647 0.995951 16.268426 2.389646 9.665738 8.386850 10.964172 7.086415 12.245702 5.813568 13.537125 4.516142 14.805688 3.274714 16.088160 1.970801 18.519955 9.750167 9.751060 8.502050 8.502624 11.052204 11.053476 7.201939 7.201901 12.309402 12.312407 5.980281 5.980898 13.615805 13.616607 4.688824 4.688712 14.895607 14.876882 3.534448 3.537779 0.000000 2.133858 17.833259 2.715571 16.985688 9.099132 10.306441 7.741578 11.650970 6.570320 12.877293 5.197820 14.207695 4.127585 15.429757 2.733299 16.744091 1.103153 9.167011 9.345220 10.260353 10.420272 7.680802 7.892054 11.844546 11.703628 6.667197 6.907450 12.838536 12.966663 5.101491 5.411519 14.258463 14.374117 4.614012 4.269254 15.427586 15.531057 18.672708 0.000000 2.059075 18.464116 3.797752 17.443758 9.597022 10.932511 8.365462 12.177949 7.016480 13.504557 5.818402 14.752517 4.456821 16.058325 3.320992 17.305752 1.099004 9.655915 9.645727 11.053204 11.044674 8.523212 8.511076 12.216819 12.223917 7.099957 7.083398 13.600531 13.593685 6.036852 6.019584 14.797645 14.792289 4.526296 4.567424 16.168943 16.161137 19.262011 1.816548 0.000000 2.133751 17.819732 2.720931 16.982536 9.093943 10.291724 7.726517 11.643993 6.568751 12.862996 5.183460 14.199637 4.134783 15.415732 2.737726 16.734620 1.103136 9.341378 9.175520 10.393266 10.244853 7.861850 7.663569 11.708211 11.837756 6.910286 6.681333 12.942649 12.823618 5.377288 5.082728 14.365865 14.260035 4.277351 4.643543 15.511618 15.410655 18.661877 1.796414 1.816348 0.000000 C13H24O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,6,5,8,7,10,9,12,11,14,13,16,15,2,4,3,1/CRV:12.3,13.3,15.1,16.1/rA:41OOO1O1CCCCCCCCCCC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s1s3s13;s2s4s14;s1;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.3743906 0.0607648 0.0599383 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= 11325 NPrTT= 56374 LenC2= 8065 LenP2D= 25376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.22D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 192 193 194 195 195 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -809.174226448251 -809.328953546453 -0.154727098201 -809.421348930026 -0.092395383573 -808.672485315393 0.748863614632 -809.604421716088 -0.931936400695 -809.658798740686 -0.054377024598 -809.661972458002 -0.003173717316 -809.662170727593 -0.000198269591 -809.662189332153 -0.000018604560 -809.662198704916 -0.000009372763 -809.662578934317 -0.000380229401 -809.662578991869 -0.000000057552 -809.662579021630 -0.000000029761 -809.662579066298 -0.000000044668 -809.662579080268 -0.000000013970 -809.662579080645 -0.000000000377 -809.662579080657 -0.000000000012 -809.662579080651 0.000000000005 -809.662579081 18 8.056305788361e+02 -4.040115094908e+03 1.349888922397e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187951. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.78D+02 4.42D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 8.22D+01 1.53D+00. 123 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.57D-01 5.91D-02. 122 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 1.44D-04 1.07D-03. 56 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 9.56D-09 7.91D-06. 7 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 6.43D-13 9.28D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.56D-16 1.99D-09. InvSVY: IOpt=1 It= 1 EMax= 4.02D-15 Solved reduced A of dimension 555 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.632 -2.330 139.427 0.261 0.020 111.621 243.076 -8.368 277.198 0.516 -0.664 193.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.600S 2017-12-20T19:34:48.000+01:00 -18.80937 -18.80398 -18.76777 -18.75883 -10.03825 -10.02573 -9.94881 -9.91740 -9.91183 -9.89649 -9.89298 -9.89276 -9.89064 -9.88850 -9.88735 -9.88730 -9.88692 -1.01540 -1.00439 -0.93559 -0.92703 -0.73926 -0.73311 -0.71457 -0.69011 -0.66439 -0.64052 -0.60774 -0.57135 -0.53921 -0.51925 -0.51413 -0.51181 -0.49569 -0.44280 -0.44266 -0.43988 -0.43748 -0.42305 -0.41069 -0.40967 -0.40756 -0.39320 -0.37755 -0.37538 -0.37257 -0.36027 -0.35282 -0.35125 -0.33934 -0.33221 -0.32570 -0.31458 -0.31069 -0.30441 -0.30012 -0.29673 -0.28887 -0.28453 -0.27957 -0.27744 -0.27487 -0.27348 -0.26128 -0.25470 -0.23335 -0.22539 -0.05093 -0.04271 0.03846 0.04444 0.07906 0.08057 0.08434 0.08763 0.09771 0.10798 0.11057 0.12601 0.13085 0.13447 0.14112 0.14827 0.14888 0.14986 0.15695 0.16214 0.16574 0.16647 0.17255 0.17630 0.18567 0.18644 0.19217 0.19408 0.19475 0.19654 0.20255 0.20431 0.21978 0.22510 0.22905 0.23106 0.23270 0.23399 0.24282 0.24569 0.24732 0.25007 0.26930 0.27614 0.28841 0.29153 0.29352 0.30071 0.30209 0.30624 0.30957 0.32161 0.33667 0.33771 0.34198 0.35771 0.37152 0.37466 0.38058 0.38719 0.40460 0.40608 0.40961 0.43375 0.43514 0.43726 0.45921 0.46405 0.47480 0.48130 0.49025 0.50192 0.50858 0.50866 0.52217 0.52315 0.54785 0.54994 0.57950 0.59967 0.61565 0.64767 0.65134 0.68265 0.71329 0.71764 0.74579 0.77821 0.80454 0.81569 0.82705 0.83407 0.83887 0.85299 0.86412 0.88042 0.89157 0.90663 0.92241 0.94967 0.95443 0.96995 0.97923 0.98552 0.99950 1.01792 1.02071 1.02276 1.04098 1.04474 1.05391 1.07761 1.08958 1.10717 1.12233 1.12515 1.13902 1.16732 1.17073 1.17274 1.17663 1.18046 1.19905 1.22742 1.28946 1.31934 1.35935 1.41789 1.48283 1.55550 1.56760 1.64116 1.67783 1.71061 22.38731 22.41025 22.50176 22.51056 22.54774 22.57749 22.60555 22.63403 22.65883 22.67251 22.68233 22.69069 22.69240 41.45230 41.50258 41.52160 41.53833 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 O O O O 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 H H H H -0.266529 -0.418002 -0.236774 -0.231149 -0.383932 -0.384042 -0.385232 -0.384987 -0.368732 -0.368906 -0.376520 -0.376188 -0.504114 -0.487985 0.228131 0.170742 -0.506266 0.193916 0.193959 0.194047 0.194038 0.196204 0.196047 0.196352 0.196318 0.190630 0.191080 0.191659 0.191605 0.217736 0.214886 0.217623 0.218010 0.246986 0.246164 0.252378 0.252287 0.375050 0.240418 0.232595 0.240494 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 O O O O C C C C C C C C C C C C C -0.266529 -0.042952 -0.236774 -0.231149 0.003943 0.004044 0.007019 0.007684 0.012978 0.014359 0.056102 0.059445 -0.010963 0.016681 0.228131 0.170742 0.207240 0.00000 3.04514026e-01 -2.99068357e-02 2.64348790e-02 2.13632164e+02 -2.32980330e+00 1.39426769e+02 2.60634358e-01 2.03741487e-02 1.11621366e+02 -1.8971 -0.0016 0.0003 0.0007 5.1522 7.7158 12.6801 17.2344 21.6054 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9123 16.5476 21.5737 34.7530 43.8634 59.5759 60.4905 77.2158 94.3515 105.3997 114.3252 117.3600 131.2097 132.4218 151.3513 158.9217 176.5631 184.7635 249.8691 270.0681 312.9402 362.7298 407.7977 451.2191 490.1285 500.3937 508.6672 549.3361 588.5706 635.1903 658.8538 723.9079 724.1610 729.9874 750.7373 787.9576 832.7735 838.2627 856.6710 895.9196 945.6173 958.4794 986.4550 994.5853 1016.6266 1022.1609 1040.2523 1055.3418 1075.2112 1080.3053 1081.4012 1086.0631 1106.8739 1112.3251 1113.9619 1118.2040 1132.5988 1148.9289 1193.3849 1204.6204 1221.2942 1231.0071 1249.5458 1250.3267 1273.5547 1274.3199 1280.0495 1289.6627 1290.8012 1299.8965 1300.6422 1301.4367 1326.1644 1347.4737 1358.0120 1359.7121 1365.8770 1373.1427 1422.9141 1438.1716 1440.5320 1453.4006 1461.6282 1462.2789 1464.8191 1465.4837 1465.6600 1471.9385 1479.1939 1485.6433 1489.7769 1648.3087 1669.3543 2950.3641 2951.6044 2953.0523 2953.5583 2960.6969 2966.5394 2984.8094 2986.0901 2986.7352 2989.1262 2995.2274 2995.6311 2996.0859 3002.5884 3007.6457 3023.2442 3030.0639 3033.0198 3041.2232 3061.9257 3062.4078 3103.1899 3146.9679 3512.3408 9.0592 4.9922 5.3159 3.5722 2.6381 4.1543 2.4288 2.0723 2.1347 1.0877 4.8162 1.9848 2.1458 6.3669 2.0245 2.0723 2.9076 4.3905 4.1669 5.1934 4.2993 4.1292 4.3282 3.5442 3.5456 1.7600 3.1881 2.6508 4.6700 1.3303 4.9266 1.0606 1.0812 1.1254 1.2032 1.2931 6.0000 1.3560 4.8589 1.3558 6.6311 1.2991 4.9889 5.0448 1.1691 3.4031 3.8293 2.8809 2.5599 2.5684 2.1014 2.2655 4.0474 1.3974 1.3438 1.3969 3.5061 1.4362 1.6759 1.2715 1.4297 1.3657 1.4374 1.3006 1.4075 1.2042 1.0269 1.0644 1.1170 1.1568 1.3499 1.1197 1.4895 1.5454 1.7104 1.6030 1.7059 1.8403 1.1888 1.0846 1.0834 1.0501 1.0747 1.0701 1.0555 1.0600 1.0765 1.0928 1.0976 1.0999 1.1006 9.0467 8.2258 1.0588 1.0586 1.0591 1.0595 1.0595 1.0586 1.0963 1.0613 1.0612 1.0978 1.0926 1.0668 1.0595 1.0298 1.1029 1.1029 1.0995 1.1008 1.1044 1.1032 1.1031 1.1045 1.1046 1.0639 0.0005 0.0008 0.0015 0.0025 0.0030 0.0087 0.0052 0.0073 0.0112 0.0071 0.0371 0.0161 0.0218 0.0658 0.0273 0.0308 0.0534 0.0883 0.1533 0.2232 0.2481 0.3201 0.4241 0.4252 0.5018 0.2596 0.4860 0.4713 0.9532 0.3162 1.2600 0.3275 0.3341 0.3533 0.3996 0.4730 2.4516 0.5614 2.1009 0.6412 3.4936 0.7032 2.8603 2.9402 0.7119 2.0949 2.4415 1.8905 1.7437 1.7661 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