Gaussian 09 GINC-KIMIK2023 CBGUSER 000233861 EM64L-G09RevD.01 19-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 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,6,8,5,10,7,16,19,12,15,13,9,11,18,17,14,1,2,4,3/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1OOCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s9;s11;s12;s1s2s11;s13;s13;s3s15;s4s17;s16s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s15;s16;s19;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30239.inp" -scrdir="/scratch/" chk=000233861.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 000233861 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 R41 R42 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 18 19 20 20 20 21 21 21 14 35 14 17 20 18 21 6 7 22 23 8 24 25 9 26 27 10 28 29 10 11 30 12 14 13 31 15 16 17 32 19 33 18 19 34 36 37 38 39 40 41 1.3738 0.9961 1.2095 1.3896 1.4553 1.3883 1.4551 1.5341 1.5354 1.1057 1.1072 1.5367 1.1051 1.1075 1.5048 1.1118 1.1088 1.4986 1.1111 1.1089 1.3407 1.4827 1.09 1.3396 1.4894 1.4721 1.0982 1.4047 1.4046 1.3975 1.0896 1.396 1.0934 1.4141 1.3998 1.0902 1.095 1.0934 1.0961 1.096 1.0951 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 17 18 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 10 8 8 9 9 9 12 11 11 13 12 12 15 1 1 2 13 13 17 13 13 19 3 3 15 4 4 17 16 16 18 3 3 3 36 36 37 4 4 4 39 39 40 1 3 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 35 20 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 11 11 9 30 30 12 14 14 13 31 31 15 16 16 2 11 11 17 32 32 19 33 33 15 18 18 17 19 19 18 34 34 36 37 38 37 38 38 39 40 41 40 41 41 112.4727 113.8531 114.0656 111.0359 110.2305 109.7065 109.8474 109.6818 106.2228 110.8998 110.2761 109.6445 110.0769 109.596 106.2373 112.0536 110.1678 109.886 108.7646 110.2925 105.4624 112.6561 109.9027 109.702 108.6299 109.891 105.8264 123.8174 114.9011 121.2694 122.9921 115.3643 121.6422 123.2937 113.7007 122.989 125.6446 119.7521 114.6032 118.7662 121.1271 120.1014 119.924 110.6115 129.4587 119.4815 121.347 119.1687 120.5048 120.0296 119.4626 116.6431 122.9324 120.2647 123.1269 116.7468 119.9672 119.6545 121.0673 119.2779 102.1745 109.1174 110.7591 111.375 111.7515 111.2931 110.8504 102.1511 109.0712 111.7438 111.2991 111.3535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 20 20 17 17 17 21 21 18 18 18 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 26 26 27 27 6 6 28 28 29 29 7 7 11 11 7 7 10 10 9 9 14 14 9 9 12 12 11 11 31 31 12 12 16 16 12 12 15 15 13 13 32 32 13 13 33 33 3 3 15 15 4 4 17 17 1 1 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 17 17 20 20 20 18 18 21 21 21 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 19 2 11 15 18 36 37 38 17 19 39 40 41 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 11 10 11 10 11 9 30 9 30 9 30 8 30 8 30 12 14 12 14 13 31 13 31 1 2 1 2 15 16 15 16 17 32 17 32 19 33 19 33 3 18 3 18 18 34 18 34 4 19 4 19 16 34 16 34 -0.323 -179.5249 -119.2627 65.3286 -173.6634 68.3411 -54.5063 64.0464 -120.5485 -54.0426 -173.2195 68.8413 -59.5828 178.222 61.5819 178.4518 56.2566 -60.3834 61.8194 -60.3758 -177.0158 44.2948 -76.9397 167.2823 166.483 45.2486 -70.5295 -77.1219 161.6436 45.8656 44.3288 -76.955 167.0858 166.64 45.3561 -70.603 -76.8646 161.8516 45.8924 -15.9881 165.2668 106.0513 -72.6938 -138.7456 42.5093 -15.9887 164.4338 106.017 -73.5605 -138.6398 41.7827 1.556 -178.8924 -179.7757 -0.2241 -101.6766 76.8772 79.5432 -101.903 178.926 -1.2085 0.5048 -179.6297 91.9294 -87.1748 -89.5118 91.3841 131.2259 -49.6102 -48.6457 130.5181 178.9817 -1.6307 -0.191 179.1967 -177.9418 1.4333 1.211 -179.4139 -176.787 -1.2484 3.812 179.3506 -0.7701 179.3864 179.8513 0.0077 -7.7984 176.9384 176.9534 1.6902 -176.2298 3.6165 -0.6714 179.1749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 246 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= 13861 NPrTT= 70626 LenC2= 11582 LenP2D= 36560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.64D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00285 0.00562 0.00710 0.00797 0.00930 0.00963 0.01087 0.01343 0.01676 0.01787 0.01814 0.01877 0.01927 0.02013 0.02023 0.02047 0.02056 0.02078 0.02096 0.02109 0.02126 0.02228 0.02954 0.03054 0.03282 0.03764 0.04165 0.04189 0.04887 0.05257 0.05681 0.05740 0.05983 0.07403 0.07933 0.08050 0.09357 0.09364 0.09533 0.10048 0.10156 0.10591 0.10670 0.11735 0.12188 0.15296 0.15927 0.15978 0.15994 0.15998 0.16000 0.16003 0.16009 0.16024 0.16114 0.16166 0.17407 0.18496 0.19047 0.22006 0.22458 0.23050 0.23275 0.23501 0.24392 0.24631 0.24901 0.24994 0.25110 0.25877 0.25995 0.28001 0.28118 0.28389 0.28607 0.30226 0.31450 0.31863 0.31958 0.32481 0.32527 0.32702 0.32815 0.32888 0.32932 0.33066 0.33132 0.33936 0.34027 0.34144 0.34233 0.34247 0.34276 0.34421 0.34467 0.34764 0.34798 0.34841 0.35051 0.35756 0.37534 0.38993 0.39871 0.41607 0.43006 0.44346 0.45405 0.45964 0.47372 0.47501 0.47634 0.48743 0.49199 0.55501 0.58934 0.91268 RFO step: Lambda=-7.17308388D-08. 1 2 3 0.00213643 0.00000158 0.00000000 0.00000088 0.00000015 0.00000015 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 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 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 2.64927 1.88544 2.37034 2.67656 2.80103 2.66875 2.80295 2.91831 2.92030 2.09107 2.09493 2.92305 2.09092 2.09425 2.89200 2.09817 2.08906 2.86593 2.10159 2.09464 2.58703 2.82397 2.07696 2.59596 2.84100 2.78416 2.07759 2.69107 2.69538 2.65845 2.07102 2.65884 2.06661 2.69437 2.66985 2.06869 2.07985 2.09087 2.08828 2.08720 2.07968 2.09063 1.90023 1.99461 2.00772 1.93831 1.93038 1.90501 1.91207 1.90971 1.86689 1.92683 1.93302 1.90450 1.92095 1.90920 1.86824 1.95614 1.91197 1.92681 1.91082 1.91556 1.83886 1.96390 1.91579 1.92545 1.90318 1.90914 1.84232 2.11838 2.06187 2.10288 2.17115 2.03491 2.07686 2.13883 2.01361 2.13070 2.27451 2.01252 1.99593 2.05458 2.17291 2.05530 2.12013 1.94603 2.21622 2.12464 2.10421 2.05396 2.10738 2.10212 2.07190 2.06370 2.12947 2.08919 2.14014 2.06495 2.07767 2.11117 2.11389 2.05776 1.84010 1.92001 1.93775 1.91898 1.93000 1.91588 1.93876 1.83845 1.91748 1.93232 1.91665 1.91893 -0.04426 3.13734 -2.04667 1.13851 -3.09635 1.11858 -1.00568 1.08452 -2.08893 -0.98801 -3.08101 1.13619 -1.07082 3.08023 1.02796 3.08548 0.95335 -1.09892 1.03610 -1.09603 3.13489 0.83376 -1.29085 2.97493 2.97128 0.84667 -1.17073 -1.27039 2.88818 0.87078 0.75534 -1.36745 2.89270 2.89456 0.77177 -1.25126 -1.34062 2.81978 0.79674 -0.31888 2.83369 1.80640 -1.32423 -2.46642 0.68614 -0.25023 2.86636 1.87971 -1.28689 -2.39677 0.71982 0.02563 -3.09040 -3.12719 0.03996 -2.45984 0.67167 0.69262 -2.45906 3.12081 0.00389 -0.01003 -3.12694 1.87364 -1.22524 -1.27799 1.90632 2.78647 -0.38607 -0.37961 2.73103 3.13585 -0.03593 0.02308 3.13448 -3.10661 -0.03005 0.00402 3.08058 3.13494 -0.04920 0.02270 3.12174 -0.00451 3.10755 -3.08217 0.02989 -0.02877 -3.13827 -3.12615 0.04753 -3.13218 0.03802 -0.02129 -3.13427 0.00013 0.00002 -0.00002 0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00004 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 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 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 0.00038 0.00005 -0.00007 -0.00006 -0.00012 -0.00007 -0.00005 0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00007 0.00004 -0.00002 0.00007 0.00001 -0.00007 -0.00002 -0.00023 0.00001 0.00004 0.00003 -0.00009 0.00000 0.00001 0.00000 -0.00007 0.00002 -0.00003 -0.00003 0.00012 -0.00004 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00026 0.00008 0.00014 0.00007 0.00004 -0.00009 -0.00008 0.00001 0.00004 -0.00012 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0.00005 0.00007 -0.00007 0.00001 -0.00002 0.00007 -0.00004 -0.00007 -0.00001 0.00009 0.00002 -0.00001 -0.00001 0.00002 0.00004 -0.00007 -0.00004 0.00002 0.00003 0.00014 -0.00011 -0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00004 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00001 0.00023 0.00013 0.00003 -0.00013 0.00017 0.00015 0.00011 -0.00037 -0.00056 0.00032 0.00033 0.00034 -0.00005 -0.00010 -0.00009 -0.00010 -0.00015 -0.00014 -0.00007 -0.00013 -0.00011 -0.00010 -0.00011 -0.00013 -0.00010 -0.00011 -0.00013 -0.00009 -0.00010 -0.00013 0.00014 0.00012 0.00018 0.00017 0.00016 0.00022 0.00018 0.00016 0.00022 0.00012 0.00022 0.00011 0.00021 0.00013 0.00023 -0.00009 -0.00026 -0.00012 -0.00029 -0.00008 -0.00025 -0.00004 0.00013 -0.00015 0.00003 0.00019 0.00047 0.00029 0.00057 0.00054 0.00026 0.00024 -0.00004 -0.00030 -0.00041 -0.00002 -0.00013 0.00000 0.00016 0.00027 0.00043 -0.00003 0.00010 -0.00018 -0.00005 -0.00004 -0.00015 0.00012 0.00001 0.00001 0.00016 -0.00012 0.00003 -0.00004 -0.00001 0.00006 0.00009 -0.00011 0.00008 -0.00027 -0.00008 0.00019 0.00017 0.00002 -0.00001 0.00049 0.00007 -0.00008 -0.00003 -0.00016 -0.00010 -0.00011 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00012 0.00003 -0.00001 0.00005 0.00001 -0.00007 0.00001 -0.00014 0.00000 0.00006 -0.00002 -0.00010 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00004 -0.00005 0.00010 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00030 0.00001 0.00023 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00002 -0.00010 -0.00007 0.00009 -0.00001 0.00003 0.00007 0.00005 -0.00004 0.00003 -0.00024 0.00009 0.00011 -0.00013 -0.00017 0.00016 -0.00007 0.00010 0.00012 0.00004 -0.00013 0.00009 -0.00007 0.00022 -0.00015 -0.00004 -0.00009 0.00012 0.00029 -0.00028 0.00000 -0.00015 0.00025 -0.00009 -0.00017 -0.00018 0.00035 0.00011 -0.00004 -0.00007 -0.00001 0.00010 -0.00010 -0.00001 0.00006 -0.00004 0.00021 -0.00014 -0.00008 0.00009 0.00000 -0.00009 0.00008 0.00003 0.00008 -0.00005 -0.00007 -0.00007 0.00008 0.00001 -0.00002 0.00002 -0.00007 -0.00002 0.00022 0.00029 -0.00027 -0.00037 0.00050 0.00049 0.00051 -0.00099 -0.00123 0.00048 0.00040 0.00042 -0.00013 0.00000 -0.00010 -0.00016 -0.00003 -0.00013 -0.00015 -0.00002 -0.00012 -0.00042 -0.00012 -0.00024 -0.00037 -0.00007 -0.00020 -0.00036 -0.00006 -0.00018 0.00087 0.00117 0.00103 0.00071 0.00101 0.00087 0.00081 0.00111 0.00097 0.00016 0.00036 -0.00002 0.00017 0.00003 0.00022 -0.00122 -0.00102 -0.00157 -0.00137 -0.00141 -0.00120 0.00070 0.00048 0.00050 0.00028 0.00037 0.00037 0.00056 0.00056 0.00067 0.00009 0.00067 0.00009 -0.00194 -0.00185 -0.00194 -0.00185 0.00187 0.00223 0.00245 0.00281 0.00010 0.00011 -0.00024 -0.00023 -0.00006 -0.00009 0.00029 0.00026 -0.00017 -0.00007 -0.00018 -0.00008 -0.00004 -0.00012 -0.00001 -0.00009 0.00018 0.00043 0.00008 0.00032 -0.00005 0.00002 -0.00028 -0.00020 2.64976 1.88551 2.37026 2.67653 2.80087 2.66865 2.80283 2.91835 2.92029 2.09106 2.09493 2.92303 2.09092 2.09423 2.89211 2.09820 2.08905 2.86598 2.10160 2.09458 2.58704 2.82383 2.07695 2.59602 2.84098 2.78405 2.07758 2.69109 2.69542 2.65841 2.07103 2.65880 2.06656 2.69447 2.66984 2.06869 2.07985 2.09089 2.08830 2.08719 2.07967 2.09065 1.89993 1.99462 2.00795 1.93835 1.93040 1.90494 1.91205 1.90971 1.86691 1.92673 1.93296 1.90459 1.92094 1.90923 1.86832 1.95619 1.91193 1.92684 1.91058 1.91565 1.83897 1.96377 1.91562 1.92561 1.90312 1.90924 1.84244 2.11842 2.06174 2.10298 2.17108 2.03513 2.07671 2.13879 2.01353 2.13082 2.27480 2.01223 1.99593 2.05443 2.17316 2.05521 2.11996 1.94586 2.21657 2.12475 2.10417 2.05389 2.10737 2.10223 2.07180 2.06369 2.12953 2.08915 2.14034 2.06482 2.07759 2.11127 2.11388 2.05767 1.84019 1.92004 1.93783 1.91893 1.92993 1.91580 1.93885 1.83847 1.91746 1.93234 1.91658 1.91892 -0.04404 3.13762 -2.04694 1.13814 -3.09585 1.11907 -1.00517 1.08353 -2.09016 -0.98753 -3.08061 1.13661 -1.07096 3.08023 1.02786 3.08532 0.95332 -1.09906 1.03595 -1.09605 3.13476 0.83334 -1.29097 2.97469 2.97091 0.84660 -1.17092 -1.27075 2.88812 0.87060 0.75621 -1.36628 2.89373 2.89527 0.77277 -1.25040 -1.33981 2.82088 0.79771 -0.31871 2.83404 1.80637 -1.32406 -2.46639 0.68636 -0.25146 2.86534 1.87813 -1.28826 -2.39817 0.71862 0.02633 -3.08992 -3.12669 0.04025 -2.45947 0.67204 0.69318 -2.45850 3.12148 0.00398 -0.00936 -3.12686 1.87170 -1.22710 -1.27993 1.90446 2.78834 -0.38384 -0.37717 2.73383 3.13594 -0.03582 0.02284 3.13426 -3.10667 -0.03014 0.00432 3.08085 3.13477 -0.04927 0.02251 3.12166 -0.00454 3.10744 -3.08219 0.02980 -0.02858 -3.13785 -3.12607 0.04785 -3.13223 0.03804 -0.02156 -3.13447 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000013 0.007964 0.002136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.305252e-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 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 11 12 12 13 13 15 15 16 16 17 18 19 20 20 20 21 21 21 14 35 14 17 20 18 21 6 7 22 23 8 24 25 9 26 27 10 28 29 10 11 30 12 14 13 31 15 16 17 32 19 33 18 19 34 36 37 38 39 40 41 1.4019 0.9977 1.2543 1.4164 1.4822 1.4122 1.4833 1.5443 1.5454 1.1065 1.1086 1.5468 1.1065 1.1082 1.5304 1.1103 1.1055 1.5166 1.1121 1.1084 1.369 1.4944 1.0991 1.3737 1.5034 1.4733 1.0994 1.4241 1.4263 1.4068 1.0959 1.407 1.0936 1.4258 1.4128 1.0947 1.1006 1.1064 1.1051 1.1045 1.1005 1.1063 -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 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 14 17 18 6 6 6 7 7 22 5 5 5 8 8 24 5 5 5 9 9 26 6 6 6 10 10 28 7 7 10 8 8 9 9 9 12 11 11 13 12 12 15 1 1 2 13 13 17 13 13 19 3 3 15 4 4 17 16 16 18 3 3 3 36 36 37 4 4 4 39 39 40 1 3 4 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 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 35 20 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 10 28 29 28 29 29 10 11 11 9 30 30 12 14 14 13 31 31 15 16 16 2 11 11 17 32 32 19 33 33 15 18 18 17 19 19 18 34 34 36 37 38 37 38 38 39 40 41 40 41 41 108.875 114.2827 115.0337 111.0568 110.6025 109.1492 109.5533 109.4185 106.965 110.3994 110.7539 109.1199 110.0624 109.389 107.0425 112.0784 109.5481 110.3983 109.482 109.7534 105.359 112.5232 109.7665 110.3202 109.0444 109.3854 105.5571 121.374 118.1366 120.4863 124.3978 116.5919 118.9952 122.5458 115.3715 122.08 130.3198 115.3088 114.3582 117.7189 124.4986 117.7599 121.4746 111.4995 126.9803 121.733 120.5622 117.6832 120.7438 120.4428 118.7111 118.2414 122.0098 119.7019 122.6208 118.313 119.0415 120.9614 121.1168 117.901 105.4302 110.0083 111.0251 109.9493 110.581 109.7716 111.083 105.3357 109.8635 110.7136 109.816 109.9468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 35 35 20 20 17 17 17 21 21 18 18 18 7 7 7 22 22 22 23 23 23 6 6 6 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 5 5 26 26 27 27 6 6 28 28 29 29 7 7 11 11 7 7 10 10 9 9 14 14 9 9 12 12 11 11 31 31 12 12 16 16 12 12 15 15 13 13 32 32 13 13 33 33 3 3 15 15 4 4 17 1 1 3 3 3 3 3 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 17 17 20 20 20 18 18 21 21 21 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 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 19 19 19 2 11 15 18 36 37 38 17 19 39 40 41 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 10 28 29 10 28 29 10 28 29 10 11 10 11 10 11 9 30 9 30 9 30 8 30 8 30 12 14 12 14 13 31 13 31 1 2 1 2 15 16 15 16 17 32 17 32 19 33 19 33 3 18 3 18 18 34 18 34 4 19 4 19 16 34 16 -2.5358 179.7561 -117.2657 65.2316 -177.4081 64.09 -57.6211 62.1385 -119.6871 -56.6088 -176.5291 65.0989 -61.3535 176.4843 58.8979 176.785 54.6228 -62.9636 59.3643 -62.7979 179.6157 47.7708 -73.9604 170.4511 170.242 48.5108 -67.0777 -72.788 165.4808 49.8923 43.2777 -78.3491 165.7396 165.8459 44.2191 -71.6922 -76.812 161.5612 45.65 -18.2702 162.3583 103.4988 -75.8727 -141.3154 39.3131 -14.3374 164.2301 107.6992 -73.7334 -137.3245 41.2429 1.4683 -177.0671 -179.1748 2.2898 -140.9382 38.4838 39.6845 -140.8935 178.809 0.2231 -0.5746 -179.1605 107.3518 -70.2011 -73.2232 109.2238 159.653 -22.1203 -21.7503 156.4764 179.6707 -2.0588 1.3222 179.5927 -177.9955 -1.7216 0.2305 176.5044 179.6186 -2.8192 1.3004 178.8626 -0.2582 178.0498 -176.5956 1.7124 -1.6481 -179.8097 -179.1154 2.723 -179.4608 2.1783 -1.2196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.17949999999985 AuxInfo=1/0/N:21,20,6,8,5,10,7,16,19,12,15,13,9,11,18,17,14,1,2,4,3/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1OOCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s9;s11;s12;s1s2s11;s13;s13;s3s15;s4s17;s16s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s15;s16;s19;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.237826 0.000000 6.280212 6.991281 0.000000 6.546956 6.556759 2.932507 0.000000 5.485792 4.977108 9.462918 10.151843 0.000000 5.496574 5.509660 9.933409 10.843614 1.534065 0.000000 4.209466 3.493239 8.289390 8.746319 1.535440 2.530204 0.000000 4.950455 5.521393 8.975121 10.211253 2.529160 1.536680 2.994373 0.000000 3.195875 3.276459 7.214212 7.989186 2.521306 2.857437 1.504775 2.496226 0.000000 3.632807 4.344933 7.576607 8.733964 2.865786 2.526094 2.511452 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3.963178 5.028561 2.713288 2.839872 4.122621 1.105068 2.958263 12.138140 11.191898 12.393320 11.589603 10.335059 9.949845 10.543543 10.549594 8.131451 6.556919 4.385387 6.044473 4.654326 7.674947 1.813180 1.809030 0.000000 8.032661 8.560633 2.397340 2.144432 11.166603 11.651263 10.046256 10.639865 8.918800 9.251660 7.641858 6.413161 5.072111 7.999102 4.115004 4.994813 2.831491 2.718300 3.988745 2.929339 1.104498 12.053017 10.923014 12.562201 12.023223 10.560392 9.737755 10.654811 11.091252 8.626467 6.568634 4.623962 5.961946 4.417409 8.468255 3.183683 3.965004 2.687450 0.000000 8.628762 9.128596 3.905809 2.067513 12.292018 12.866867 11.049192 11.966415 10.026294 10.517170 8.639664 7.552335 6.111233 8.708209 5.411646 5.635295 4.061600 3.331786 4.341580 3.965357 1.100519 13.103304 12.126935 13.831458 13.152844 11.444935 10.664029 12.080480 12.436161 9.955244 7.906993 6.112190 6.453098 4.332560 8.873170 4.275605 4.926266 3.222219 1.814086 0.000000 7.873034 7.991207 3.749423 2.130516 10.982372 11.687515 9.793377 10.872791 8.882620 9.458693 7.548498 6.480849 5.122455 7.685045 4.615080 4.632618 3.513189 2.763040 3.508509 4.433501 1.106314 11.756865 10.733462 12.617692 12.059679 10.275519 9.305627 10.922861 11.463697 9.020018 6.816268 5.377028 5.377831 3.578138 8.168247 4.902510 5.336710 3.991763 1.808953 1.807146 0.000000 0.6837915 0.1252046 0.1130453 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= 240 240 240 240 240 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 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= 13861 NPrTT= 70626 LenC2= 11469 LenP2D= 36069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.49D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.002308543195 -959.052250657331 -0.049942114135 -959.289938791693 -0.237688134363 -958.052262383153 1.237676408540 -959.246903280987 -1.194640897834 -959.392367968586 -0.145464687599 -959.395214729959 -0.002846761373 -959.395501249851 -0.000286519892 -959.395619634797 -0.000118384946 -959.395625663360 -0.000006028563 -959.395682124653 -0.000056461293 -959.395682229297 -0.000000104644 -959.395682471933 -0.000000242635 -959.395682672185 -0.000000200253 -959.395682699041 -0.000000026856 -959.395682701002 -0.000000001960 -959.395682701062 -0.000000000060 -959.395682701096 -0.000000000035 -959.395682701 18 9.558000764727e+02 -5.489083674732e+03 1.949285295023e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.08238781e-02 5.00379729e-01 3.95604380e-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 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002444895 0.030852019 0.000900740 -0.003770089 -0.059163792 -0.039491708 0.003466682 -0.001752240 0.009461611 0.004756675 0.004155803 -0.008005504 -0.004349737 -0.005863272 0.000829149 -0.006298371 0.000494449 -0.000513203 -0.005676452 -0.009669051 -0.004011100 -0.009633752 0.004819275 0.003878301 0.010280441 -0.009839003 -0.004191216 -0.007801789 0.013959073 0.007544682 -0.012938093 -0.000367070 -0.005234783 0.014314833 -0.000854850 0.013848446 -0.009822786 0.003035101 0.003065946 0.006331650 0.035599836 0.026009312 0.000943660 -0.005135455 0.000600084 -0.005288993 -0.008262464 -0.009084278 -0.007939510 -0.003851755 0.005272047 -0.006236459 -0.000369738 -0.007924954 -0.001458137 -0.000822356 -0.003154788 0.007061210 0.002803596 0.008014158 0.009929138 0.002425833 -0.004980725 -0.000349930 -0.000846622 -0.000384827 0.000599676 0.001294371 0.001002399 -0.001031744 0.000207885 0.000799742 0.001262281 -0.000280999 -0.000900490 -0.000145395 -0.001303830 0.000638095 0.000697539 0.001544605 -0.000564821 -0.001109356 0.000708784 0.000455224 0.000521778 0.000274388 0.000829668 0.007009393 0.001930349 -0.000932751 -0.004741547 0.002877006 -0.000066120 -0.000025786 0.001945131 0.002456543 -0.000497131 -0.001003425 0.001192537 0.002477004 -0.001022793 -0.001377992 -0.000743792 -0.004386883 0.000793450 0.005707189 0.007193003 -0.003108486 -0.002050788 0.007260840 -0.004698523 0.003866521 0.000999241 -0.005098850 0.001673633 0.000869728 0.005944271 0.007409719 -0.002880999 0.005515672 0.001155721 -0.007573717 0.004673041 0.059163792 0.009491723 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -959.415265934457 -959.415491083932 -0.000225149475 -959.415491209570 -0.000000125639 -959.415737280680 -0.000246071109 -959.415734686265 0.000002594415 -959.415738033441 -0.000003347176 -959.415738051527 -0.000000018086 -959.415738101219 -0.000000049692 -959.415738101995 -0.000000000776 -959.415738102334 -0.000000000338 -959.415738102359 -0.000000000025 -959.415738102396 -0.000000000038 -959.415738102 12 9.547180243364e+02 -5.434762087238e+03 1.922705833337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 -18.811187 -18.784109 -18.782630 -18.770730 -10.042217 -9.962932 -9.962294 -9.941754 -9.941652 -9.927403 -9.922644 -9.915919 -9.913912 -9.909263 -9.908863 -9.908318 -9.898985 -9.897846 -9.892103 -9.891024 -9.890050 -1.018272 -0.965575 -0.945687 -0.937175 -0.785042 -0.766636 -0.732121 -0.693928 -0.685255 -0.668868 -0.655835 -0.637091 -0.619400 -0.599634 -0.562832 -0.554512 -0.550452 -0.531524 -0.503825 -0.474612 -0.460904 -0.453400 -0.450139 -0.441404 -0.418533 -0.412965 -0.411811 -0.404659 -0.398464 -0.395380 -0.388247 -0.381045 -0.379871 -0.375559 -0.369207 -0.366043 -0.355265 -0.343373 -0.339668 -0.334777 -0.330631 -0.324518 -0.318566 -0.302196 -0.295627 -0.282811 -0.279551 -0.275397 -0.270571 -0.267314 -0.249955 -0.236816 -0.227258 -0.213872 -0.209344 -0.183091 -0.081031 -0.052513 -0.038606 -0.016356 0.012814 0.031832 0.046292 0.054781 0.088134 0.089356 0.102302 0.107292 0.109728 0.113453 0.115046 0.123065 0.129981 0.136781 0.143164 0.149276 0.154796 0.158945 0.162998 0.164585 0.168972 0.172940 0.174947 0.177891 0.180217 0.187220 0.193095 0.195874 0.200526 0.207616 0.214882 0.221819 0.223307 0.227682 0.234515 0.239148 0.246799 0.253131 0.257977 0.259542 0.264692 0.279520 0.282479 0.285774 0.287613 0.300622 0.303445 0.306945 0.315261 0.328398 0.331275 0.334304 0.339807 0.344495 0.352502 0.355440 0.363013 0.368373 0.377913 0.380529 0.390336 0.393892 0.399625 0.406423 0.410853 0.420562 0.427929 0.430647 0.437941 0.447309 0.457084 0.468723 0.473923 0.481936 0.490061 0.502318 0.508140 0.518340 0.531738 0.532982 0.539056 0.546680 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2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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0.26269 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 C C C C H H H H H H H H H H H H H H H H H H H H -0.382607 -0.233175 -0.305258 -0.296642 -0.424470 -0.408011 -0.516163 -0.438445 0.284839 -0.363334 0.211190 -0.393404 0.497739 -0.035149 -0.559388 -0.330073 0.204113 0.182865 -0.365400 -0.529861 -0.530220 0.207965 0.205378 0.208546 0.204311 0.217761 0.246695 0.211475 0.216063 0.225712 0.239607 0.254554 0.248307 0.250536 0.376338 0.230115 0.224689 0.252308 0.255833 0.229959 0.224703 0.00000 2.12863376e-01 5.87376246e-01 3.18478563e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5410 1.4930 0.8095 1.7824 -103.0095 -124.0711 -120.4811 -2.0096 -0.2861 -0.0635 12.8444 -8.2172 -4.6272 -2.0096 -0.2861 -0.0635 88.2177 32.0565 -16.1330 48.8432 14.0576 53.7360 -6.2129 7.3997 27.8434 5.2469 -9299.3066 -953.4318 -1012.6118 -192.1400 100.5381 -189.4836 -278.1719 -93.4683 -291.0088 -1744.0682 -1961.5807 -394.4165 -85.8615 -47.2109 -115.2106 0 -959.4157381 4.776E-9 2.75E-5 9.5495173,-6.1093202,-3.4401971,-1.4941184,-0.2127381,-0.0472045 C01 [X(C17H20O4)] 0.2128634 0.5873762 0.3184786 @ 0.000040609 0.000125875 -0.000058641 0.000010607 0.000030302 -0.000023934 0.000012980 0.000034840 -0.000010391 -0.000026217 -0.000054465 0.000016069 0.000005713 -0.000007241 0.000004044 -0.000005081 0.000014969 -0.000002706 -0.000013321 -0.000044414 0.000001197 -0.000007994 0.000017355 0.000006992 0.000042538 0.000025858 0.000000662 -0.000015870 0.000021810 0.000003535 -0.000038456 0.000012889 -0.000008965 0.000056289 -0.000020160 0.000013593 -0.000020259 0.000013207 0.000024937 -0.000062437 -0.000149971 0.000119634 0.000007898 -0.000014735 -0.000016496 0.000007452 0.000000575 -0.000020913 -0.000028664 0.000002724 0.000005684 0.000044511 0.000003532 -0.000004188 -0.000015779 0.000011516 -0.000005657 -0.000021186 -0.000038499 0.000017230 0.000000308 0.000035519 -0.000028531 -0.000000802 0.000005271 0.000006246 0.000001505 0.000006932 0.000003385 0.000004614 0.000002173 0.000005950 0.000004034 0.000000673 0.000006649 0.000000406 0.000014691 0.000005042 -0.000004470 0.000006092 0.000005244 0.000001780 -0.000010049 0.000001550 0.000006605 -0.000006696 0.000007356 0.000010208 -0.000003051 -0.000016421 -0.000011838 0.000006852 -0.000008142 0.000003503 -0.000000224 -0.000001057 0.000002789 0.000000367 0.000001893 0.000001051 -0.000001827 0.000000188 -0.000006313 -0.000025669 -0.000013585 0.000007580 0.000000398 -0.000011907 0.000002546 0.000000929 -0.000005586 0.000003967 0.000001476 -0.000007642 0.000001454 -0.000011418 -0.000006375 -0.000001557 -0.000004104 -0.000002766 -0.000000702 -0.000004302 -0.000003179 268.17949999999985 AuxInfo=1/0/N:21,20,6,8,5,10,7,16,19,12,15,13,9,11,18,17,14,1,2,4,3/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1OOCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s9;s11;s12;s1s2s11;s13;s13;s3s15;s4s17;s16s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s15;s16;s19;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000233861 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,6,8,5,10,7,16,19,12,15,13,9,11,18,17,14,1,2,4,3/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1OOCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s9;s11;s12;s1s2s11;s13;s13;s3s15;s4s17;s16s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s15;s16;s19;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31159.inp" -scrdir="/scratch/" chk=000233861-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 000233861 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 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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| 0.000287 0.000060 0.094307 0.026776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.515932e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1597.9225304169 250 584 250 77 77 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,6,8,5,10,7,16,19,12,15,13,9,11,18,17,14,1,2,4,3/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1OOCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s9;s11;s12;s1s2s11;s13;s13;s3s15;s4s17;s16s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s15;s16;s19;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318417 0.000000 6.705170 7.643754 0.000000 6.579747 7.239664 2.938100 0.000000 5.525861 4.608638 9.723999 10.526050 0.000000 5.874069 5.532864 9.952590 11.058039 1.544300 0.000000 4.060046 3.092278 8.680490 9.219446 1.545355 2.547133 0.000000 5.610515 5.678719 8.793985 10.206012 2.538254 1.546810 3.023202 0.000000 3.411382 3.210992 7.355674 8.181483 2.551089 2.915282 1.530379 2.553434 0.000000 4.295960 4.536849 7.443061 8.719115 2.865805 2.547522 2.529368 1.516587 1.368996 0.000000 2.402187 2.470273 6.198353 6.751823 3.913258 4.403573 2.594647 3.918013 1.494381 2.486589 0.000000 3.118428 3.471615 4.899276 5.746196 4.921080 5.324105 3.784392 4.516157 2.515764 3.033631 1.373724 0.000000 3.418773 3.966825 3.746015 4.274442 6.324950 6.787103 5.094965 5.969160 3.934614 4.478343 2.583977 1.473312 0.000000 1.401935 1.254330 6.798904 6.743188 4.524965 5.161337 2.996252 5.011642 2.533511 3.708167 1.503394 2.518140 3.129137 0.000000 4.603895 5.387359 2.422991 3.759389 7.350581 7.652988 6.261996 6.616089 4.961971 5.191069 3.782876 2.479992 1.424055 4.494313 0.000000 3.302816 3.599845 4.244908 3.725289 6.941252 7.589617 5.556318 6.988766 4.675435 5.495363 3.201062 2.566226 1.426333 3.085014 2.440177 0.000000 5.448770 6.274082 1.416375 2.489633 8.690251 9.040134 7.539240 8.019451 6.297152 6.585526 5.022435 3.791024 2.472725 5.487131 1.406793 2.829217 0.000000 5.385810 6.043335 2.485945 1.412242 9.136074 9.648516 7.848207 8.798784 6.778880 7.311463 5.363567 4.334184 2.863021 5.461699 2.449423 2.453781 1.425800 0.000000 4.411843 4.819234 3.758795 2.425520 8.340006 8.984476 6.957791 8.328809 6.070150 6.827161 4.595609 3.840853 2.462898 4.404958 2.809333 1.406997 2.446372 1.412824 0.000000 7.171035 8.432192 1.482242 3.137424 10.730743 10.849263 9.631667 9.668005 8.266063 8.310688 7.077237 5.874790 4.703505 7.530006 3.484304 5.054995 2.435134 3.107462 4.404290 0.000000 7.803940 8.240298 3.100170 1.483255 11.240671 11.819808 10.028875 10.917495 8.998534 9.480400 7.638593 6.520699 5.102226 7.793730 4.401217 4.714318 3.102813 2.442792 3.514660 3.501796 0.000000 6.113046 4.959249 10.702202 11.331388 1.106544 2.193610 2.181096 3.505463 3.495411 3.929972 4.753395 5.853238 7.204399 5.108098 8.307952 7.679827 9.615230 9.962542 9.070579 11.707614 12.064891 0.000000 6.106125 5.060390 9.558126 10.473066 1.108590 2.176467 2.180878 2.763987 2.902186 3.103529 4.167923 4.940258 6.321885 4.985034 7.251212 7.011916 8.587008 9.091713 8.375621 10.670659 11.051782 1.780249 0.000000 6.978958 6.562005 10.852014 12.063723 2.195479 1.106470 3.512445 2.188867 3.970159 3.486115 5.464450 6.318255 7.789669 6.248824 8.596513 8.629369 9.994821 10.652063 10.020386 11.776993 12.771269 2.512291 2.542987 0.000000 5.591716 5.456588 10.280831 11.261674 2.175819 1.108229 2.771318 2.181506 3.182332 2.935208 4.566997 5.627245 7.042228 5.078056 7.968341 7.752434 9.325455 9.866794 9.142790 11.064375 12.138504 2.541249 3.089244 1.780789 0.000000 3.746820 2.897063 9.188586 9.536415 2.183831 2.906522 1.110306 3.589608 2.169846 3.140525 2.991141 4.329755 5.536526 2.908642 6.773836 5.834753 7.995331 8.197090 7.213954 10.022258 10.468305 2.442906 3.086923 3.872129 2.692705 0.000000 4.226206 2.681310 8.611216 8.905380 2.191139 3.503376 1.105482 3.959310 2.169727 3.345818 2.739137 3.823170 4.970412 2.943996 6.213773 5.239665 7.406590 7.576479 6.599431 9.641944 9.648846 2.571754 2.461177 4.357243 3.817740 1.762122 0.000000 6.423384 6.339347 8.847232 10.435391 2.938722 2.189276 3.641976 1.112112 3.184470 2.153490 4.466694 4.834435 6.258999 5.709480 6.770999 7.365112 8.171899 9.038630 8.667034 9.817284 11.009234 3.897671 2.735348 2.432660 3.084127 4.403951 4.398412 0.000000 5.984174 6.401376 9.095445 10.653756 3.491843 2.193641 3.927606 1.108437 3.342216 2.155137 4.579067 5.112648 6.504379 5.620625 7.032963 7.576671 8.413825 9.265184 8.876267 9.843281 11.412921 4.350631 3.824311 2.612292 2.437715 4.294311 4.935637 1.768232 0.000000 4.346441 5.013269 6.662234 8.185230 3.959578 3.532132 3.524514 2.236130 2.130921 1.099078 2.680235 2.783782 4.089456 3.995274 4.552262 5.270012 5.933048 6.801172 6.501812 7.458607 8.936524 5.028759 4.109817 4.389408 3.846480 4.071580 4.246139 2.667587 2.482233 0.000000 4.094226 4.401001 4.900824 6.243404 4.862029 5.115959 4.021600 4.087913 2.660971 2.730868 2.094544 1.099414 2.171517 3.481867 2.636381 3.467267 4.031914 4.851784 4.610749 5.968454 6.845447 5.887257 4.712474 6.008790 5.578240 4.743280 4.163758 4.195722 4.669224 2.313209 0.000000 5.135832 5.990338 2.601101 4.632977 7.262812 7.395555 6.350527 6.201535 4.945859 4.885999 4.022998 2.691158 2.194569 5.005792 1.095936 3.444591 2.147717 3.428710 3.904888 3.654807 5.115954 8.288265 7.105240 8.269172 7.774125 6.943551 6.433080 6.252436 6.533321 4.104077 2.410743 0.000000 2.869335 2.675784 5.337586 4.581967 6.492996 7.278092 5.034982 6.896112 4.418712 5.452855 2.989505 2.828133 2.193414 2.457557 3.440635 1.093603 3.921864 3.432057 2.157306 6.123741 5.578218 7.112245 6.642972 8.327816 7.382075 5.203723 4.611434 7.350724 7.552204 5.435878 3.848561 4.366166 0.000000 4.836507 5.051276 4.635352 2.609848 8.956221 9.696482 7.522346 9.162116 6.793775 7.669662 5.316578 4.743977 3.460869 4.862223 3.903498 2.184025 3.428054 2.154511 1.094703 5.137542 3.693570 9.596586 9.029249 10.743537 9.806590 7.688191 7.072053 9.542487 9.739977 7.429148 5.585958 4.998820 2.498339 0.000000 0.997733 2.383351 7.329641 6.836207 6.098076 6.530507 4.609563 6.431579 4.217197 5.187157 3.266157 4.012224 4.147126 1.966189 5.348244 3.719956 6.038034 5.762488 4.665199 7.715004 8.120716 6.546797 6.738904 7.622424 6.158958 4.126800 4.672329 7.280733 6.808516 5.312043 5.030742 5.982548 3.110592 4.871922 0.000000 8.209422 9.451387 2.067967 3.933971 11.519741 11.585942 10.497005 10.332605 9.100004 9.040577 7.983743 6.733055 5.632593 8.534790 4.319498 6.069750 3.329736 4.064686 5.415397 1.100611 3.953378 12.525770 11.401161 12.468299 11.847811 10.940502 10.524222 10.400503 10.469980 8.139883 6.694978 4.299533 7.151465 6.131256 8.784814 0.000000 6.681568 8.185967 2.131555 3.798995 10.370019 10.363686 9.279514 9.163042 7.867920 7.829894 6.736227 5.621349 4.591941 7.185977 3.457515 5.060024 2.746698 3.520594 4.616061 1.106440 4.441676 11.355128 10.398057 11.297714 10.500375 9.600563 9.404451 9.390194 9.238235 6.928597 5.727856 3.518885 6.087892 5.404046 7.250565 1.807355 0.000000 7.258900 8.484236 2.143257 2.450447 11.210769 11.422608 10.013204 10.331423 8.723863 8.914965 7.427658 6.299703 4.990050 7.677753 3.963178 5.028561 2.713288 2.839873 4.122621 1.105069 2.958262 12.138140 11.191898 12.393321 11.589604 10.335059 9.949846 10.543543 10.549594 8.131452 6.556919 4.385387 6.044473 4.654325 7.674948 1.813180 1.809030 0.000000 8.032661 8.560632 2.397339 2.144432 11.166603 11.651263 10.046256 10.639864 8.918800 9.251660 7.641858 6.413161 5.072111 7.999102 4.115004 4.994813 2.831491 2.718300 3.988744 2.929339 1.104499 12.053017 10.923013 12.562201 12.023223 10.560391 9.737755 10.654810 11.091251 8.626466 6.568634 4.623961 5.961946 4.417409 8.468256 3.183682 3.965003 2.687449 0.000000 8.628762 9.128596 3.905809 2.067514 12.292019 12.866867 11.049192 11.966416 10.026295 10.517170 8.639664 7.552335 6.111233 8.708209 5.411646 5.635296 4.061601 3.331787 4.341580 3.965357 1.100519 13.103304 12.126935 13.831459 13.152845 11.444935 10.664030 12.080480 12.436161 9.955244 7.906993 6.112189 6.453099 4.332560 8.873171 4.275605 4.926266 3.222218 1.814087 0.000000 7.873034 7.991207 3.749422 2.130516 10.982372 11.687515 9.793377 10.872791 8.882620 9.458693 7.548497 6.480848 5.122454 7.685044 4.615080 4.632618 3.513189 2.763039 3.508508 4.433501 1.106314 11.756864 10.733461 12.617691 12.059679 10.275519 9.305627 10.922860 11.463696 9.020018 6.816267 5.377026 5.377831 3.578138 8.168248 4.902509 5.336709 3.991763 1.808952 1.807147 0.000000 C17H20O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,6,8,5,10,7,16,19,12,15,13,9,11,18,17,14,1,2,4,3/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:41OO1OOCCCCC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s9;s11;s12;s1s2s11;s13;s13;s3s15;s4s17;s16s18;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s12;s15;s16;s19;s1;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6837916 0.1252046 0.1130453 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= 13861 NPrTT= 70626 LenC2= 11469 LenP2D= 36069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.49D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -959.037462804116 -959.045150578516 -0.007687774400 -959.279938276378 -0.234787697862 -957.973248955331 1.306689321048 -959.275179681193 -1.301930725862 -959.409472937429 -0.134293256236 -959.414827113843 -0.005354176415 -959.415487482648 -0.000660368805 -959.415675021455 -0.000187538807 -959.415696221592 -0.000021200136 -959.415741095738 -0.000044874147 -959.415740594934 0.000000500804 -959.415741472574 -0.000000877639 -959.415741548915 -0.000000076342 -959.415741612261 -0.000000063346 -959.415741615373 -0.000000003112 -959.415741615713 -0.000000000340 -959.415741615743 -0.000000000030 -959.415741615780 -0.000000000037 -959.415741616 19 9.547179483713e+02 -5.434762042245e+03 1.922705821841e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129639. 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= 31375 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= 1.33D-14 1.00D-09 XBig12= 8.53D+02 2.36D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 2.30D+02 2.23D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 7.16D-01 6.79D-02. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.95D-04 1.25D-03. 75 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 4.72D-08 1.43D-05. 7 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 4.19D-12 1.63D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 1.43D-15 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 577 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.883 6.559 197.424 -2.126 -7.113 126.695 565.625 7.061 402.788 -5.822 -20.648 219.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3438.100S 2017-12-19T02:54:15.000+01:00 -18.81120 -18.78411 -18.78263 -18.77073 -10.04222 -9.96293 -9.96230 -9.94176 -9.94166 -9.92739 -9.92265 -9.91592 -9.91390 -9.90927 -9.90887 -9.90832 -9.89897 -9.89783 -9.89211 -9.89102 -9.89006 -1.01828 -0.96558 -0.94569 -0.93718 -0.78504 -0.76663 -0.73212 -0.69393 -0.68526 -0.66887 -0.65583 -0.63709 -0.61940 -0.59964 -0.56283 -0.55451 -0.55045 -0.53152 -0.50383 -0.47461 -0.46090 -0.45340 -0.45014 -0.44141 -0.41854 -0.41297 -0.41181 -0.40466 -0.39847 -0.39538 -0.38825 -0.38105 -0.37987 -0.37556 -0.36921 -0.36604 -0.35526 -0.34337 -0.33967 -0.33477 -0.33063 -0.32452 -0.31857 -0.30220 -0.29563 -0.28281 -0.27955 -0.27540 -0.27057 -0.26731 -0.24995 -0.23682 -0.22726 -0.21387 -0.20934 -0.18308 -0.08103 -0.05252 -0.03861 -0.01635 0.01281 0.03183 0.04629 0.05478 0.08813 0.08936 0.10230 0.10729 0.10973 0.11346 0.11505 0.12306 0.12998 0.13678 0.14317 0.14928 0.15479 0.15894 0.16299 0.16457 0.16897 0.17294 0.17494 0.17789 0.18021 0.18722 0.19310 0.19588 0.20053 0.20762 0.21489 0.22182 0.22329 0.22767 0.23451 0.23915 0.24683 0.25312 0.25797 0.25954 0.26469 0.27952 0.28248 0.28576 0.28762 0.30061 0.30344 0.30694 0.31523 0.32840 0.33126 0.33426 0.33980 0.34450 0.35250 0.35545 0.36303 0.36837 0.37792 0.38049 0.39034 0.39388 0.39964 0.40642 0.41084 0.42054 0.42791 0.43065 0.43793 0.44732 0.45708 0.46877 0.47393 0.48192 0.49006 0.50233 0.50815 0.51835 0.53173 0.53299 0.53910 0.54672 0.56806 0.57164 0.58218 0.59100 0.60658 0.61005 0.61398 0.62380 0.63896 0.65999 0.66883 0.68319 0.69391 0.73394 0.74906 0.75425 0.78352 0.80903 0.81305 0.83230 0.83409 0.84212 0.85597 0.88140 0.88450 0.90074 0.92096 0.93456 0.94602 0.95284 0.96773 0.98092 0.98494 0.99086 1.00129 1.02174 1.03889 1.04647 1.06902 1.07445 1.08066 1.08584 1.10280 1.10649 1.11717 1.12618 1.13197 1.13308 1.13928 1.15862 1.17686 1.17877 1.19791 1.23147 1.25274 1.27395 1.30399 1.33101 1.37772 1.42020 1.44679 1.45830 1.66160 1.72004 1.72216 1.75425 22.28775 22.43664 22.51058 22.52533 22.53368 22.53617 22.56614 22.58278 22.60778 22.62496 22.64830 22.68025 22.68524 22.71754 22.73753 22.77566 22.78909 41.46286 41.54547 41.54797 41.56253 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 C C C C H H H H H H H H H H H H H H H H H H H H -0.382596 -0.233186 -0.305182 -0.296730 -0.424651 -0.408032 -0.516202 -0.438218 0.284939 -0.363302 0.210994 -0.393250 0.497593 -0.035142 -0.559126 -0.329942 0.203752 0.183308 -0.365708 -0.529924 -0.530298 0.208009 0.205440 0.208528 0.204321 0.217791 0.246714 0.211400 0.216013 0.225688 0.239559 0.254522 0.248280 0.250567 0.376343 0.230137 0.224718 0.252319 0.255854 0.229993 0.224707 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 O O O O C C C C C C C C C C C C C C C C C -0.006253 -0.233186 -0.305182 -0.296730 -0.011203 0.004816 -0.051696 -0.010804 0.284939 -0.137613 0.210994 -0.153691 0.497593 -0.035142 -0.304604 -0.081661 0.203752 0.183308 -0.115142 0.177250 0.180255 0.00000 2.51685440e-01 -5.98074416e-01 2.65291486e-01 3.47882574e+02 6.55850703e+00 1.97423625e+02 -2.12556109e+00 -7.11277895e+00 1.26695364e+02 -6.6527 -3.9400 -0.0008 -0.0007 -0.0006 9.1984 17.7588 21.6205 38.3788 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 17.7179 21.3111 38.3597 48.3983 63.1653 80.9792 91.7650 106.4486 130.6712 140.2164 156.9617 160.2668 167.4867 181.8550 193.0870 228.7757 248.4246 257.1200 293.5477 308.2565 330.5896 351.8875 394.1325 415.2262 433.2885 443.9725 488.6081 503.3496 517.9503 557.3951 585.4375 595.4115 634.1866 650.4176 672.5950 709.4318 723.2404 741.7159 747.4736 773.3549 800.1174 832.4023 836.6154 845.4965 873.3995 888.4722 906.9999 917.7409 927.2585 937.5901 945.5764 959.7667 971.8812 980.4702 1045.5866 1076.5049 1078.1135 1090.0510 1104.8636 1112.6893 1115.8466 1132.8497 1149.9844 1156.2170 1163.4160 1172.6355 1184.9576 1211.6217 1238.4574 1248.8954 1260.1382 1268.9862 1283.0736 1310.5008 1333.9795 1336.3864 1339.7873 1346.1490 1361.6949 1376.1042 1401.8959 1424.5754 1442.0108 1451.5197 1457.2592 1458.0072 1459.7719 1467.8843 1473.0278 1477.1959 1486.2615 1488.0000 1560.8368 1601.4381 1607.2396 1636.6022 1650.2418 2944.3629 2963.5007 2971.2251 2975.1687 2978.5032 2979.2899 3005.5436 3036.3067 3039.1879 3048.8374 3067.2944 3072.8558 3098.0189 3103.2572 3120.6475 3123.5599 3143.3744 3149.6058 3170.9947 3484.1592 6.1232 3.4628 4.4402 4.3965 4.6844 4.1269 3.7267 2.8369 3.5828 3.5328 2.8205 1.4406 1.1464 3.3269 2.9510 2.8321 4.3541 4.5081 2.6790 3.0733 4.5412 4.3122 4.7805 4.3204 3.2494 2.5762 3.5873 4.0841 2.8629 5.3406 3.8083 2.0819 3.4609 2.1827 4.0368 5.1742 4.5572 3.3671 3.3348 4.6468 1.3875 2.8926 1.5679 1.6738 2.2484 2.1034 2.0348 1.4196 2.8713 2.0323 7.9566 1.4027 2.8511 3.7988 2.8450 1.8562 1.7452 2.9193 1.4768 1.2388 1.2429 1.1799 1.3599 1.3517 1.4591 1.5191 2.5639 1.9298 1.2976 2.3056 1.4765 1.4858 2.2680 1.3290 1.4925 1.7154 2.5694 1.6711 1.6803 2.8587 2.4194 1.1748 1.3267 1.1035 1.0809 1.0535 1.0653 1.0851 1.0934 1.0601 2.6458 1.0879 6.6351 7.6016 6.5275 7.7155 7.5502 1.0657 1.0674 1.0307 1.0310 1.0652 1.0612 1.0904 1.0925 1.0994 1.1035 1.1043 1.1038 1.0884 1.0894 1.1026 1.1031 1.0916 1.0876 1.0966 1.0636 0.0011 0.0009 0.0038 0.0061 0.0110 0.0159 0.0185 0.0189 0.0360 0.0409 0.0409 0.0218 0.0189 0.0648 0.0648 0.0873 0.1583 0.1756 0.1360 0.1721 0.2924 0.3146 0.4375 0.4389 0.3594 0.2992 0.5046 0.6097 0.4525 0.9776 0.7690 0.4349 0.8201 0.5440 1.0760 1.5343 1.4045 1.0914 1.0978 1.6374 0.5233 1.1809 0.6466 0.7050 1.0105 0.9783 0.9862 0.7045 1.4546 1.0526 4.1915 0.7613 1.5867 2.1516 1.8325 1.2674 1.1951 2.0437 1.0621 0.9036 0.9118 0.8922 1.0596 1.0646 1.1636 1.2307 2.1210 1.6692 1.1726 2.1188 1.3814 1.4097 2.1999 1.3447 1.5648 1.8050 2.7174 1.7842 1.8357 3.1895 2.8015 1.4047 1.6254 1.3698 1.3524 1.3195 1.3375 1.3776 1.3978 1.3629 3.4435 1.4193 9.5238 11.4861 9.9348 12.1759 12.1144 5.4432 5.5232 5.3610 5.3767 5.5678 5.5500 5.8036 5.9340 5.9828 6.0435 6.1216 6.1406 6.1550 6.1813 6.3266 6.3410 6.3547 6.3568 6.4965 7.6074 1.1089 0.4830 1.0303 0.7351 3.3455 0.4824 1.9221 7.9973 1.3948 1.6413 4.4217 0.0387 0.0698 1.2609 4.8125 4.1582 9.5641 2.1239 5.2096 3.9074 0.1436 0.8421 1.6598 3.8671 7.5200 5.0555 6.4612 2.5565 15.7854 11.1966 29.0427 94.8363 9.0096 102.4730 0.8982 2.6326 4.7857 5.8168 3.5034 19.1134 7.1778 3.8228 23.6739 7.1031 6.1469 16.1466 8.1410 7.8481 27.5143 6.0199 67.4357 10.3625 25.0749 66.7582 214.7936 2.9657 17.2067 52.2850 5.7224 23.6160 5.2203 10.4811 4.7943 4.7581 8.3861 2.8228 17.0310 51.7349 8.9876 155.8672 10.2421 12.3340 66.6237 10.4857 3.0659 4.8816 19.4749 5.8909 0.9500 6.9260 11.5696 1.6241 11.2017 0.7966 17.9032 15.9470 8.3089 11.8253 7.8567 8.4499 146.3136 63.5475 12.1909 65.4806 1.9606 111.9072 78.7911 37.4010 18.2029 78.1497 90.5449 34.1505 35.4142 54.1301 23.1504 68.4803 64.8519 28.4812 23.7240 17.4714 15.0381 25.5990 26.9915 4.5185 5.4393 6.0381 21.3999 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.27 -0.14 0.05 -0.12 -0.02 0.27 0.01 0.03 0.13 -0.03 0.03 -0.10 0.04 0.02 -0.11 -0.02 0.05 -0.10 0.03 0.02 -0.07 -0.04 0.04 -0.03 -0.01 0.01 -0.01 -0.04 0.02 0.01 0.00 -0.02 0.03 -0.02 -0.02 -0.02 -0.01 -0.02 -0.03 0.03 -0.06 0.12 -0.01 -0.01 0.05 -0.03 -0.02 -0.14 -0.01 0.01 0.04 -0.02 0.01 -0.08 -0.04 0.00 -0.16 0.00 0.15 0.15 -0.02 -0.06 -0.05 0.06 0.02 -0.16 0.08 -0.01 -0.09 -0.01 0.05 -0.13 -0.06 0.08 -0.12 0.00 0.04 -0.10 0.07 -0.01 -0.07 -0.02 0.01 -0.01 -0.09 0.07 -0.02 -0.06 0.02 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