Gaussian 09 GINC-KIMIK2022 CBGUSER 000014899 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,10,11,14,7,5,8,3,9,4,12,6,13,2,1/E:(2,3)/CRV:1.3,4.3,13.3,14.1/rA:39OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s13;s14;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1554.inp" -scrdir="/scratch/" chk=000014899.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000014899 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 12 13 13 4 5 16 17 6 20 21 7 18 19 10 11 22 8 23 24 9 25 26 12 27 28 29 30 31 32 33 34 35 36 14 15 37 38 39 1.4206 1.3649 1.2208 1.5327 1.5313 1.0962 1.0943 1.5401 1.0974 1.0977 1.5315 1.0971 1.0973 1.5295 1.5307 1.0973 1.5307 1.0972 1.097 1.5323 1.0965 1.0966 1.5246 1.0971 1.0971 1.0949 1.0951 1.0952 1.0938 1.0959 1.0952 1.0968 1.0969 1.4776 1.3361 1.0841 1.085 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 16 3 3 3 6 6 20 3 3 3 7 7 18 4 4 4 10 10 11 5 5 5 8 8 23 7 7 7 9 9 25 8 8 8 12 12 27 6 6 6 29 29 30 6 6 6 32 32 33 1 1 1 9 9 35 1 1 2 13 13 15 14 14 38 1 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 5 16 17 16 17 17 6 20 21 20 21 21 7 18 19 18 19 19 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 35 36 35 36 36 2 14 14 15 37 37 38 39 39 115.8703 111.1246 109.7452 110.8564 109.8937 107.7163 107.4144 113.48 108.9093 109.4413 108.9166 109.3531 106.502 113.446 109.1494 109.3287 109.045 108.893 106.7622 112.5064 109.8018 108.6959 109.6927 107.7341 108.2969 113.4665 109.0235 108.9475 109.1789 109.252 106.7543 111.1507 109.4843 109.6059 109.693 109.5746 107.2491 112.1854 110.1702 110.1884 109.2001 109.0685 105.8202 110.5862 110.9693 111.1952 107.8181 108.0024 108.1402 111.8534 110.5649 111.5284 106.4184 108.5582 107.6956 110.9437 109.1126 109.1329 109.49 109.5042 108.6186 126.5943 108.0415 125.3642 120.0463 119.156 120.7977 120.0049 122.5358 117.4593 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 18 18 18 19 19 19 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 2 2 13 13 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 14 12 12 12 13 13 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 9 35 36 2 14 6 20 21 6 20 21 6 20 21 7 18 19 7 18 19 7 18 19 10 11 22 10 11 22 10 11 22 8 23 24 8 23 24 8 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 25 26 9 25 26 9 25 26 12 27 28 12 27 28 12 27 28 1 35 36 1 35 36 1 35 36 15 37 15 37 38 39 38 39 -179.9949 59.2936 -59.2526 0.0016 -179.9163 177.0556 -61.4491 54.6113 -61.1913 60.304 176.3644 57.3 178.7953 -65.1443 -178.9105 59.2792 -57.1652 59.4231 -62.3873 -178.8316 -57.3026 -179.1129 64.4427 177.5267 -60.0027 58.2982 56.0355 178.5062 -63.1929 -59.9801 62.4905 -179.2086 -178.9849 -57.0803 59.0719 -57.1164 64.7882 -179.0596 59.027 -179.0684 -62.9163 -58.4506 -178.0545 61.5323 179.0173 59.4134 -60.9998 61.3371 -58.2668 -178.6801 68.9503 -172.643 -52.8415 -166.9259 -48.5192 71.2823 -49.5972 68.8095 -171.389 -178.8331 59.8244 -57.5578 59.3488 -61.9937 -179.3759 -57.0596 -178.4021 64.2157 -178.6905 59.4279 -56.9642 -57.4702 -179.3519 64.256 60.0159 -61.8657 -178.2579 -179.706 -59.218 59.7715 -57.2723 63.2157 -177.7948 57.9297 178.4177 -62.5928 179.9126 -0.079 -0.0066 -179.9982 -179.9994 0.0092 -0.0079 -179.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47358 LenC2= 7445 LenP2D= 23606. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.31D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00283 0.00308 0.00343 0.00352 0.00359 0.00372 0.00398 0.00437 0.01061 0.01352 0.02053 0.02157 0.02915 0.02935 0.03425 0.03449 0.03469 0.03493 0.03500 0.03529 0.03648 0.04717 0.04751 0.04801 0.04810 0.04811 0.04877 0.04931 0.05072 0.05295 0.05349 0.05439 0.05473 0.05569 0.05588 0.05976 0.08212 0.08363 0.08410 0.08428 0.08457 0.08708 0.11150 0.12084 0.12220 0.12234 0.12271 0.12298 0.12477 0.13612 0.15089 0.16000 0.16000 0.16000 0.16004 0.16009 0.16041 0.16071 0.16118 0.17046 0.17716 0.21258 0.21811 0.21908 0.21916 0.21954 0.22058 0.22768 0.23684 0.24131 0.24734 0.26130 0.28916 0.29207 0.29283 0.29306 0.29344 0.29675 0.29736 0.30006 0.30364 0.33161 0.33935 0.33959 0.33984 0.33991 0.33999 0.34004 0.34006 0.34012 0.34022 0.34040 0.34066 0.34080 0.34125 0.34179 0.34210 0.34223 0.34260 0.34299 0.34366 0.34415 0.35106 0.35399 0.35482 0.36015 0.37572 0.49739 0.59119 0.89772 RFO step: Lambda=-1.66512079D-08. 1 2 0.00082840 0.00000053 0.00000040 0.00000008 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 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 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 2.82142 2.64653 2.37401 2.92094 2.92068 2.09877 2.09531 2.93383 2.09871 2.09981 2.91957 2.09833 2.09818 2.92410 2.92617 2.10093 2.91992 2.09754 2.09783 2.92267 2.09782 2.09753 2.88784 2.09225 2.09209 2.09058 2.09023 2.09288 2.08795 2.09027 2.09354 2.09054 2.09040 2.80977 2.56636 2.06913 2.06907 2.07185 2.02286 1.97101 1.90572 1.91956 1.90681 1.90089 1.85630 2.00604 1.89533 1.90930 1.89413 1.89877 1.85429 1.97814 1.90673 1.90649 1.90781 1.90718 1.85334 1.92815 1.95738 1.87875 1.92700 1.88533 1.88464 1.97520 1.90811 1.90742 1.90764 1.90705 1.85454 1.96871 1.90547 1.90547 1.91360 1.91193 1.85518 1.94947 1.91728 1.91853 1.90441 1.90644 1.86574 1.94252 1.94268 1.93085 1.88435 1.88090 1.88001 1.95476 1.93641 1.92820 1.87900 1.88269 1.88002 1.87183 1.89167 1.89261 1.95978 1.96132 1.88455 2.15113 1.91792 2.21414 2.11501 2.03133 2.13685 2.12223 2.09947 2.06149 -3.13865 1.02495 -1.01669 0.00492 -3.13608 -3.06120 -0.93636 1.08038 -0.93614 1.18870 -3.07774 1.09457 -3.06378 -1.04703 -3.13640 1.01489 -1.00549 1.02234 -1.10956 -3.12993 -0.99851 -3.13041 1.13240 3.00890 -1.11647 0.95412 0.88341 3.04123 -1.17136 -1.12704 1.03078 3.10137 -3.13753 -1.00686 1.01625 -1.00623 1.12444 -3.13564 1.01513 -3.13739 -1.11428 -1.00558 -3.10853 1.08504 3.10233 0.99938 -1.09024 1.04515 -1.05781 3.13577 1.06520 -3.11781 -1.03401 -3.05952 -0.95935 1.12445 -1.00191 1.09826 -3.10112 -3.12721 1.02398 -0.99734 1.02505 -1.10696 -3.12827 -0.99758 -3.12959 1.13228 -3.12924 1.03822 -1.01011 -1.00182 -3.11754 1.11731 1.02771 -1.08800 -3.13634 -3.11565 -1.03945 1.08928 -0.99248 1.08372 -3.07074 1.04142 3.11762 -1.03683 3.14105 0.00050 0.00008 -3.14047 -3.14053 0.00065 -0.00005 3.14113 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 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 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -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 0.00000 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 -0.00001 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 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0.00001 0.00000 0.00002 -0.00006 -0.00002 0.00002 -0.00002 0.00008 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00004 0.00001 -0.00010 0.00000 -0.00005 0.00008 0.00001 0.00005 -0.00005 0.00000 0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00003 -0.00005 0.00003 0.00003 0.00006 -0.00001 0.00004 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00002 -0.00001 -0.00006 -0.00004 -0.00004 0.00005 0.00010 -0.00001 0.00002 0.00004 -0.00007 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00004 0.00079 0.00079 0.00085 -0.00009 0.00000 -0.00004 -0.00006 -0.00003 -0.00013 -0.00015 -0.00012 -0.00012 -0.00014 -0.00011 0.00026 0.00030 0.00030 0.00035 0.00039 0.00039 0.00030 0.00034 0.00034 -0.00033 -0.00030 -0.00026 -0.00033 -0.00030 -0.00026 -0.00034 -0.00031 -0.00027 0.00051 0.00045 0.00049 0.00045 0.00039 0.00043 0.00049 0.00043 0.00047 -0.00012 -0.00016 -0.00015 -0.00011 -0.00014 -0.00014 -0.00023 -0.00026 -0.00026 -0.00020 -0.00016 -0.00018 -0.00027 -0.00023 -0.00025 -0.00018 -0.00014 -0.00016 0.00013 0.00016 0.00013 0.00018 0.00021 0.00018 0.00015 0.00019 0.00015 0.00052 0.00053 0.00051 0.00049 0.00050 0.00048 0.00049 0.00050 0.00048 0.00032 0.00026 0.00035 0.00028 0.00021 0.00030 0.00038 0.00031 0.00040 -0.00001 -0.00002 0.00009 0.00008 -0.00001 -0.00001 0.00000 0.00000 2.82150 2.64646 2.37404 2.92094 2.92068 2.09877 2.09532 2.93379 2.09872 2.09983 2.91954 2.09833 2.09819 2.92413 2.92620 2.10094 2.91992 2.09755 2.09784 2.92263 2.09784 2.09754 2.88785 2.09226 2.09209 2.09059 2.09023 2.09290 2.08796 2.09026 2.09356 2.09055 2.09039 2.80980 2.56636 2.06913 2.06908 2.07185 2.02289 1.97095 1.90570 1.91958 1.90679 1.90097 1.85631 2.00605 1.89534 1.90929 1.89410 1.89876 1.85432 1.97812 1.90670 1.90649 1.90781 1.90722 1.85335 1.92805 1.95738 1.87871 1.92708 1.88534 1.88470 1.97515 1.90811 1.90745 1.90761 1.90707 1.85456 1.96870 1.90546 1.90551 1.91358 1.91191 1.85520 1.94943 1.91725 1.91848 1.90444 1.90647 1.86580 1.94250 1.94272 1.93083 1.88436 1.88089 1.88000 1.95479 1.93642 1.92818 1.87901 1.88267 1.88001 1.87177 1.89162 1.89257 1.95983 1.96142 1.88454 2.15115 1.91797 2.21407 2.11499 2.03132 2.13687 2.12225 2.09948 2.06145 -3.13786 1.02574 -1.01584 0.00482 -3.13608 -3.06124 -0.93643 1.08035 -0.93627 1.18855 -3.07786 1.09446 -3.06392 -1.04714 -3.13614 1.01518 -1.00518 1.02269 -1.10917 -3.12954 -0.99821 -3.13007 1.13275 3.00857 -1.11677 0.95386 0.88309 3.04093 -1.17162 -1.12738 1.03047 3.10110 -3.13702 -1.00641 1.01674 -1.00578 1.12483 -3.13521 1.01562 -3.13696 -1.11381 -1.00570 -3.10869 1.08488 3.10222 0.99924 -1.09037 1.04492 -1.05807 3.13551 1.06500 -3.11798 -1.03419 -3.05980 -0.95959 1.12420 -1.00209 1.09811 -3.10128 -3.12708 1.02414 -0.99721 1.02522 -1.10674 -3.12810 -0.99743 -3.12940 1.13243 -3.12873 1.03875 -1.00961 -1.00133 -3.11704 1.11779 1.02820 -1.08750 -3.13586 -3.11533 -1.03919 1.08963 -0.99220 1.08393 -3.07043 1.04180 3.11794 -1.03643 3.14103 0.00048 0.00016 -3.14040 -3.14054 0.00064 -0.00004 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000006 0.004718 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.664549e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 12 13 13 4 5 16 17 6 20 21 7 18 19 10 11 22 8 23 24 9 25 26 12 27 28 29 30 31 32 33 34 35 36 14 15 37 38 39 1.493 1.4005 1.2563 1.5457 1.5456 1.1106 1.1088 1.5525 1.1106 1.1112 1.545 1.1104 1.1103 1.5474 1.5485 1.1118 1.5452 1.11 1.1101 1.5466 1.1101 1.11 1.5282 1.1072 1.1071 1.1063 1.1061 1.1075 1.1049 1.1061 1.1079 1.1063 1.1062 1.4869 1.3581 1.0949 1.0949 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 4 4 4 5 5 16 3 3 3 6 6 20 3 3 3 7 7 18 4 4 4 10 10 11 5 5 5 8 8 23 7 7 7 9 9 25 8 8 8 12 12 27 6 6 6 29 29 30 6 6 6 32 32 33 1 1 1 9 9 35 1 1 2 13 13 15 14 14 38 1 3 3 3 3 3 3 4 4 4 4 4 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 13 5 16 17 16 17 17 6 20 21 20 21 21 7 18 19 18 19 19 10 11 22 11 22 22 8 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 35 36 35 36 36 2 14 14 15 37 37 38 39 39 115.9014 112.9303 109.1898 109.9827 109.2523 108.913 106.3582 114.9375 108.5942 109.3947 108.5255 108.7916 106.2432 113.3392 109.2475 109.2338 109.3097 109.2734 106.1883 110.4747 112.1498 107.6445 110.4088 108.0216 107.982 113.1705 109.3268 109.2871 109.2995 109.2658 106.2573 112.7987 109.1754 109.1757 109.6412 109.5453 106.294 111.6963 109.8521 109.9234 109.1148 109.2308 106.8993 111.2979 111.3073 110.6296 107.9656 107.7675 107.7168 111.9997 110.9483 110.4779 107.6585 107.8704 107.717 107.248 108.3845 108.4385 112.2873 112.3755 107.9767 123.2504 109.8888 126.8608 121.1811 116.3865 122.4324 121.5948 120.2906 118.1146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 12 12 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 18 18 18 19 19 19 4 4 4 11 11 11 22 22 22 4 4 4 10 10 10 22 22 22 5 5 5 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 1 1 2 2 13 13 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 13 13 13 13 14 14 14 12 12 12 13 13 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 9 35 36 2 14 6 20 21 6 20 21 6 20 21 7 18 19 7 18 19 7 18 19 10 11 22 10 11 22 10 11 22 8 23 24 8 23 24 8 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 25 26 9 25 26 9 25 26 12 27 28 12 27 28 12 27 28 1 35 36 1 35 36 1 35 36 15 37 15 37 38 39 38 -179.8315 58.7253 -58.252 0.2816 -179.6843 -175.3936 -53.6498 61.9012 -53.6366 68.1072 -176.3418 62.7145 -175.5417 -59.9907 -179.7024 58.1486 -57.6101 58.5758 -63.5731 -179.3318 -57.2105 -179.3595 64.8818 172.3971 -63.9691 54.6672 50.6159 174.2497 -67.1139 -64.5747 59.0591 177.6955 -179.7669 -57.6886 58.2267 -57.6527 64.4256 -179.659 58.1627 -179.759 -63.8436 -57.6154 -178.1059 62.1682 177.7505 57.2601 -62.4659 59.8825 -60.608 179.6661 61.0317 -178.6376 -59.2444 -175.2976 -54.9669 64.4263 -57.4052 62.9255 -177.6813 -179.1757 58.6696 -57.1433 58.7308 -63.424 -179.2368 -57.1574 -179.3121 64.875 -179.2925 59.4859 -57.8752 -57.4002 -178.6218 64.0171 58.8835 -62.3381 -179.6992 -178.5135 -59.556 62.4114 -56.8651 62.0923 -175.9402 59.6692 178.6266 -59.406 179.9689 0.0286 0.0045 -179.9358 -179.9393 0.0371 -0.0027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,14,7,5,8,3,9,4,12,6,13,2,1/E:(2,3)/CRV:1.3,4.3,13.3,14.1/rA:39OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s13;s14;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310770 0.000000 7.513934 9.091210 0.000000 8.814556 10.205204 1.532663 0.000000 6.302366 7.696138 1.531312 2.526988 0.000000 10.081319 11.606479 2.569426 1.540109 3.917401 0.000000 4.953646 6.596305 2.560580 3.909889 1.531481 5.128027 0.000000 3.788889 5.162068 3.931169 5.087115 2.560384 6.449569 1.530718 0.000000 2.427107 4.234751 5.086927 6.402755 3.909612 7.654242 2.526618 1.532330 0.000000 11.362531 12.740639 3.927916 2.552364 5.078926 1.529471 6.436028 7.638381 8.945507 0.000000 10.218585 11.872838 3.025108 2.512444 4.403055 1.530736 5.382086 6.769067 7.827838 2.502059 0.000000 1.420550 2.728772 6.421473 7.623850 5.096881 8.967168 3.890818 2.537110 1.524640 10.175409 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5.298945 1.109973 2.180188 2.808271 6.638219 5.775187 4.220433 6.451227 7.402310 8.720043 2.587125 3.118568 2.538444 3.095816 4.429697 4.803539 5.125661 0.000000 5.109584 6.939612 2.813568 4.251505 2.179980 5.337899 1.110122 2.179863 2.795391 6.715298 5.427540 4.219225 6.437209 7.373375 8.694497 3.146631 2.573578 3.095984 2.533389 4.754401 4.445615 5.470547 1.776043 0.000000 4.144209 5.218587 4.251530 5.276895 2.811895 6.689288 2.178689 1.110120 2.185998 7.723626 7.395363 2.771888 5.152946 6.440303 7.605014 4.440387 4.778194 2.581235 3.141926 5.108474 5.503436 6.745113 2.529248 3.094442 0.000000 4.133892 5.231000 4.245953 5.263510 2.799861 6.709937 2.178578 1.109966 2.184644 7.776847 7.119494 2.782084 5.149136 6.423187 7.590793 4.783499 4.436879 3.116744 2.571928 5.377789 5.178843 7.002790 3.094477 2.538627 1.776462 0.000000 2.634714 4.644529 5.291894 6.691208 4.257055 7.879207 2.822101 2.186516 1.107173 9.212278 8.010771 2.160848 3.966225 4.815324 6.132191 5.486682 5.159999 4.794147 4.439039 7.004612 6.821315 7.953062 3.158359 2.586483 3.102416 2.535616 0.000000 2.659907 4.648423 5.284503 6.693089 4.258339 7.849924 2.810531 2.187369 1.107088 9.158206 8.243139 2.162282 3.984402 4.846679 6.160268 5.174901 5.442240 4.461305 4.789496 6.793792 7.064890 7.713219 2.587818 3.119000 2.549354 3.102067 1.778790 0.000000 11.468710 12.744655 4.206908 2.789849 5.175274 2.204942 6.587292 7.686674 9.074710 1.106290 3.514822 10.197346 12.639021 13.825298 15.074725 4.356744 4.827915 4.985136 5.386056 2.472512 3.174474 2.518941 6.690819 6.996252 7.562491 7.819671 9.385649 9.164894 0.000000 12.365992 13.836767 4.796307 3.519243 6.075200 2.204918 7.365127 8.646800 9.934682 1.106102 2.783326 11.187505 13.613764 14.711171 16.005480 4.906845 5.065237 6.160841 6.273927 3.723157 3.827618 2.523733 7.441566 7.538720 8.708532 8.779850 10.076484 10.003591 1.789472 0.000000 11.646733 12.939210 4.300534 2.817016 5.305571 2.197382 6.736338 7.852322 9.244999 1.107504 2.815666 10.379922 12.824824 14.004981 15.259114 4.792542 4.582957 5.417082 5.215824 3.043544 2.628352 3.096598 7.064883 6.913424 7.932881 7.783420 9.381815 9.498962 1.788353 1.787624 0.000000 9.815167 11.624257 2.869769 2.860251 4.316296 2.213670 5.038711 6.515442 7.464718 3.517642 1.104894 8.888761 11.157233 12.050520 13.387809 3.077951 2.278094 5.031258 4.583424 3.885572 3.190097 2.513217 5.155605 4.726125 7.008629 6.694471 7.274827 7.548854 4.382748 3.789675 3.849915 0.000000 11.503947 13.241063 4.176450 3.535818 5.660015 2.201361 6.610472 8.058858 9.116868 2.760112 1.106125 10.510432 12.832202 13.770009 15.103640 4.312538 3.879617 6.172809 5.871019 4.356043 3.806153 2.534171 6.695725 6.424131 8.426642 8.205527 8.998635 9.185761 3.780767 2.540880 3.123843 1.784870 0.000000 10.646542 12.233531 3.534645 2.824158 4.771602 2.196677 5.827590 7.134295 8.281696 2.830132 1.107855 9.575451 11.915629 12.928614 14.228127 4.121535 3.129371 5.398859 4.676423 3.802869 2.593662 3.095730 6.199287 5.585537 7.571210 7.068069 8.123658 8.553477 3.849343 3.179368 2.652091 1.788680 1.787929 0.000000 2.120101 2.702757 6.705149 7.829358 5.292684 9.248785 4.269347 2.823128 2.200333 10.354377 9.614874 1.106268 2.708630 4.070305 5.106291 7.059518 6.827083 5.462321 5.176383 7.886821 7.783251 9.444423 4.801686 4.467994 3.135936 2.604456 2.545038 3.102736 10.352250 11.347718 10.385609 9.078616 10.681894 9.586073 0.000000 2.120742 2.693599 6.720619 7.857315 5.319363 9.247121 4.278705 2.847022 2.201369 10.333239 9.829837 1.106194 2.706008 4.072574 5.107468 6.836521 7.061058 5.201564 5.510233 7.728881 8.027126 9.263160 4.456622 4.808211 2.620412 3.189167 3.101632 2.530783 10.180827 11.308189 10.521177 9.316345 10.859233 9.976112 1.789655 0.000000 2.472866 3.373601 9.701338 11.123910 8.622375 12.293815 7.163063 6.185442 4.677556 13.635998 12.466870 3.965424 2.203795 1.094936 2.153640 9.681908 9.632993 8.890088 8.857874 11.294866 11.325079 12.214832 7.127064 7.085137 6.547799 6.520352 4.560059 4.602195 13.705015 14.484486 13.875152 11.658346 13.401106 12.649022 4.428077 4.433867 0.000000 4.509018 4.041826 12.053152 13.419872 10.869201 14.661486 9.480279 8.334688 6.920316 15.950406 14.883038 5.874329 3.486937 2.145039 1.094906 12.073122 12.030905 11.045087 11.018919 13.519641 13.564024 14.611513 9.497919 9.464724 8.558989 8.538387 6.894340 6.927988 15.964853 16.840448 16.145209 14.107682 15.844096 15.016381 6.104893 6.108124 2.518922 0.000000 4.054569 2.666578 11.560876 12.809763 10.233226 14.160787 8.989201 7.654027 6.433631 15.339005 14.507891 5.109657 2.700545 2.132693 1.096378 11.675674 11.651201 10.294096 10.284581 12.807950 12.881546 14.185851 9.131008 9.116029 7.734343 7.729435 6.598286 6.617962 15.275725 16.295160 15.467191 13.839772 15.524455 14.577385 5.159171 5.157249 3.121132 1.879424 0.000000 3.1844000 0.0981856 0.0962738 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= 182 182 182 182 182 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 9591 NPrTT= 47358 LenC2= 7377 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.38D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 182 182 182 183 183 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.882636501746 -658.933010492098 -0.050373990352 -659.172866973115 -0.239856481018 -658.176451441519 0.996415531596 -659.214562755134 -1.038111313615 -659.318998633446 -0.104435878312 -659.321040392900 -0.002041759454 -659.321281499225 -0.000241106325 -659.321311890662 -0.000030391437 -659.321407467578 -0.000095576916 -659.321406960001 0.000000507577 -659.321407769796 -0.000000809795 -659.321407777597 -0.000000007801 -659.321407817072 -0.000000039475 -659.321407820033 -0.000000002962 -659.321407820110 -0.000000000077 -659.321407820122 -0.000000000011 -659.321407820 17 6.567989570187e+02 -3.376029022267e+03 1.139368044648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.51611500e-01 5.85611240e-01 -2.02284985e-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 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 -0.001940909 0.023674703 -0.006226112 -0.000319060 -0.049462385 0.012675142 0.003189242 -0.007920375 0.004246515 -0.004156329 0.004340577 -0.005814122 0.003384379 0.002227432 -0.003289689 0.001543649 0.000878535 0.007798190 -0.002438990 -0.003551093 0.000568782 0.001912184 0.005983186 -0.001449393 0.007375817 0.003042472 -0.000894622 0.001431566 -0.003323123 -0.003048899 -0.004546527 0.007336682 -0.002770563 -0.031868942 -0.016664088 0.003723956 0.019364002 0.044498299 -0.010815549 -0.007413672 0.001270094 -0.000577940 0.020789533 0.001728611 0.000064779 0.000026241 0.003377561 -0.007664906 -0.001768547 0.007229818 0.003822281 0.000271265 -0.007555138 -0.003931408 -0.001021309 -0.003305146 0.007259933 0.000873307 -0.007094989 -0.004577604 -0.000609758 -0.002373086 0.007724056 0.001123803 0.002830110 -0.008194262 0.000503351 0.003525185 -0.007238045 0.000233835 0.007131221 0.004207118 0.000095431 -0.007117327 -0.004136119 -0.000414566 -0.003882978 0.007220017 -0.000696668 0.004882482 0.005274393 -0.000572459 0.001654997 -0.007071018 -0.001019356 -0.006980708 -0.003955606 -0.006079817 0.003216150 -0.000666291 -0.000470883 -0.002639239 0.007109921 0.005420347 0.004752147 0.000066495 -0.006707766 0.003029104 0.000601759 0.001572809 -0.002767370 0.006722002 0.000728045 -0.005794095 0.005702785 0.000901397 -0.007756930 -0.002114102 -0.005699427 0.005287422 -0.001515283 0.006840693 0.003910297 -0.000818207 0.000164090 -0.007619017 0.001981615 0.049462385 0.009001941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -659.333439138649 -659.333454099176 -0.000014960526 -659.333454090166 0.000000009010 -659.333454153895 -0.000000063729 -659.333454161417 -0.000000007522 -659.333454162689 -0.000000001272 -659.333454162968 -0.000000000279 -659.333454162961 0.000000000007 -659.333454163 8 6.558320800635e+02 -3.347656017416e+03 1.125867449295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 939524096 MDV= 745310930 LenX= 745310930 LenY= 745271285 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.802880 -18.755446 -10.025222 -9.950933 -9.925567 -9.920816 -9.898167 -9.896313 -9.896296 -9.890567 -9.887621 -9.885307 -9.883502 -9.876314 -9.876103 -1.001535 -0.924621 -0.738626 -0.729368 -0.720012 -0.696370 -0.658520 -0.616184 -0.606898 -0.578623 -0.545889 -0.524444 -0.514125 -0.492199 -0.487832 -0.460632 -0.442111 -0.421753 -0.408508 -0.404106 -0.389329 -0.387344 -0.383562 -0.376213 -0.366049 -0.358260 -0.349656 -0.341505 -0.333288 -0.330956 -0.321258 -0.308670 -0.304035 -0.301329 -0.295608 -0.287767 -0.285033 -0.276641 -0.269601 -0.268754 -0.257486 -0.254719 -0.252702 -0.225688 -0.090198 0.023938 0.054044 0.080795 0.084379 0.087699 0.099381 0.106639 0.112791 0.117277 0.121193 0.123672 0.130456 0.135391 0.140325 0.149191 0.150543 0.152149 0.159331 0.166759 0.169584 0.175850 0.181987 0.183962 0.187959 0.191704 0.196592 0.199983 0.206981 0.211734 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-0.00760 -0.11907 -0.04755 -0.10244 0.01748 0.04184 -0.13917 0.03516 -0.07441 0.05367 0.33734 0.30717 -1.02718 -1.51346 -0.84045 0.32719 -0.03943 0.13886 -0.02910 0.12575 0.25086 0.03573 -0.72622 0.53209 0.82649 -0.15104 -0.31964 -0.47474 -0.77895 0.45878 -0.32292 -0.20107 0.13608 -0.71520 1.29552 1.00816 -0.01538 0.05031 1.63895 -0.43915 0.62990 0.13335 -0.02369 -0.08487 0.12748 0.18454 0.04879 -0.52107 -0.80351 0.46799 0.71504 -0.04649 0.15962 -0.10280 0.04272 -0.07365 0.07689 0.00821 0.04970 0.08393 -0.05017 0.44568 -0.28051 0.22234 0.00188 0.02456 -0.09362 -0.09497 0.18190 -0.04239 0.63761 2.26716 -1.21485 0.48562 -0.57915 0.12833 -0.54971 -0.17236 0.16408 0.48097 -2.44771 0.55567 -0.10764 0.06905 0.32537 0.42852 -0.07148 0.01854 -0.03192 0.01387 0.00890 -0.00636 -0.00035 -0.00114 0.05437 0.05329 -0.01169 0.00275 0.00396 0.04761 -0.01686 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13242 0.85924 0.95243 0.90386 0.98038 1.18228 1.24606 0.16239 0.39302 0.46064 1.13254 0.85916 0.97696 0.85304 1.29979 1.05102 1.02375 0.45402 0.22448 0.37614 1.17430 0.81421 0.72326 0.62101 0.85939 0.88324 0.91123 0.05004 0.15449 0.20171 1.17433 0.81419 0.72424 0.62643 0.85897 0.88021 0.90798 0.04220 0.14571 0.20075 1.17431 0.81421 0.72302 0.62226 0.85870 0.88035 0.91233 0.04621 0.14718 0.20235 1.17436 0.81418 0.72482 0.54488 0.85396 0.85277 0.89190 0.02174 0.01867 0.12474 1.17431 0.81421 0.72361 0.62010 0.85722 0.88089 0.91379 0.04721 0.14568 0.20506 1.17430 0.81424 0.72265 0.62220 0.85504 0.88259 0.91595 0.05655 0.14360 0.19170 1.17427 0.81421 0.72432 0.61726 0.85289 0.88716 0.92938 0.05197 0.13584 0.20583 1.17428 0.81430 0.72539 0.69498 0.88732 0.89572 0.91404 0.18153 0.19375 0.23412 1.17427 0.81434 0.72550 0.69222 0.91572 0.88927 0.89408 0.23369 0.18093 0.19626 1.17444 0.81413 0.74755 0.62401 0.75421 0.85264 0.96869 0.02866 0.10356 0.22306 1.17464 0.81405 0.81036 0.21961 0.83401 0.87287 0.73954 0.06129 0.05901 0.16087 1.17444 0.81413 0.76444 0.48076 0.91580 0.91578 0.77055 0.00380 0.13001 0.24157 1.17451 0.81424 0.76628 0.59384 0.93874 0.94849 0.69835 0.10484 0.20247 0.23455 0.51343 0.29783 0.51524 0.28092 0.51367 0.29428 0.51361 0.29222 0.51413 0.29705 0.51288 0.29852 0.51648 0.29181 0.51371 0.29051 0.51359 0.29123 0.51328 0.29147 0.51337 0.29096 0.51198 0.27478 0.51226 0.27452 0.51168 0.27594 0.51136 0.27693 0.51014 0.28406 0.51317 0.26510 0.51124 0.27823 0.50985 0.28684 0.51258 0.25936 0.51251 0.25866 0.51070 0.23765 0.51192 0.26041 0.50687 0.24605 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 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 -0.272725 -0.250899 -0.392882 -0.375009 -0.380903 -0.022028 -0.382088 -0.378821 -0.393145 -0.715431 -0.716263 -0.290946 0.253737 -0.211294 -0.476316 0.188741 0.203846 0.192056 0.194164 0.188819 0.188609 0.191704 0.195778 0.195181 0.195248 0.195663 0.213230 0.213220 0.212384 0.211712 0.205794 0.221725 0.210526 0.203314 0.228059 0.228828 0.251654 0.227676 0.247078 0.00000 -4.14341327e-01 5.95316291e-01 -1.65765773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0532 1.5131 -0.4213 1.8911 -92.6140 -97.7148 -94.4320 11.3538 -1.9071 0.6117 2.3063 -2.7945 0.4883 11.3538 -1.9071 0.6117 187.4509 5.2966 1.2982 17.7400 79.9795 -20.0932 15.7162 -3.8425 -4.4776 2.0845 -12801.0984 -488.7412 -195.8956 453.7307 -14.0014 66.3880 1.4800 51.1243 -6.9550 -2478.2679 -2427.6123 -112.6753 -17.0941 6.7386 1.9834 0 -659.3334542 7.85E-9 1.534E-5 1.7146525,-2.077666,0.3630135,8.4413,-1.4179171,0.4547629 C01 [X(C13H24O2)] -0.4143413 0.5953163 -0.1657658 @ 0.000025152 -0.000002774 0.000021859 0.000013494 -0.000045190 0.000037907 0.000008431 -0.000000811 0.000001788 -0.000007824 0.000001095 -0.000003548 0.000012091 -0.000004929 0.000005954 0.000003484 0.000003358 0.000004682 -0.000011356 0.000002351 -0.000005162 0.000005182 0.000008120 0.000005322 0.000000872 0.000016377 -0.000008974 -0.000000490 -0.000011629 -0.000003622 -0.000004511 0.000019743 -0.000027329 -0.000024558 -0.000018064 -0.000004669 -0.000037028 0.000068656 -0.000036463 0.000015547 -0.000004060 -0.000004197 -0.000011527 0.000001162 -0.000004657 0.000001237 -0.000019695 -0.000012865 -0.000004797 0.000012462 -0.000017532 -0.000000326 -0.000009076 0.000017856 -0.000004803 0.000013771 0.000014533 -0.000003599 -0.000009107 0.000016661 0.000000463 0.000013475 0.000020862 0.000005008 -0.000021708 -0.000014558 0.000000016 -0.000016607 -0.000011116 0.000001563 0.000008581 -0.000013668 0.000002513 -0.000011640 0.000016235 0.000001521 0.000013992 0.000018548 -0.000002874 0.000003744 -0.000010596 -0.000006878 -0.000021091 -0.000009660 0.000003306 -0.000014281 0.000020472 0.000000732 -0.000010916 0.000005290 -0.000000144 0.000009028 0.000021846 0.000002021 0.000008080 -0.000026099 0.000003536 -0.000000217 -0.000024847 -0.000000152 0.000020771 -0.000009554 0.000002931 0.000013998 0.000016017 0.000012771 -0.000010586 0.000028876 -0.000005890 -0.000007113 -0.000021816 0.000003780 -0.000003081 -0.000013890 0.000001105 0.000003813 0.000010116 188.13789999999995 AuxInfo=1/0/N:15,10,11,14,7,5,8,3,9,4,12,6,13,2,1/E:(2,3)/CRV:1.3,4.3,13.3,14.1/rA:39OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s13;s14;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000014899 EM64L-G09RevD.01 19-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,10,11,14,7,5,8,3,9,4,12,6,13,2,1/E:(2,3)/CRV:1.3,4.3,13.3,14.1/rA:39OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s13;s14;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13971.inp" -scrdir="/scratch/" chk=000014899-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 000014899 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 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 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 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 (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| 0.000068 0.000017 0.055512 0.011284 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.640479e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.6230238768 198 456 198 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,14,7,5,8,3,9,4,12,6,13,2,1/E:(2,3)/CRV:1.3,4.3,13.3,14.1/rA:39OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s13;s14;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338575 0.000000 7.589450 9.186258 0.000000 8.921728 10.336656 1.545695 0.000000 6.362955 7.775298 1.545560 2.576715 0.000000 10.200262 11.748042 2.612098 1.552515 3.982017 0.000000 5.007468 6.673169 2.582187 3.961607 1.544971 5.192929 0.000000 3.828836 5.224064 3.963580 5.156042 2.579344 6.529697 1.545153 0.000000 2.432591 4.252727 5.157337 6.500256 3.959225 7.767857 2.575175 1.546611 0.000000 11.455107 12.845645 3.953648 2.546622 5.112579 1.547369 6.479138 7.688151 9.030809 0.000000 10.508236 12.193468 3.167048 2.573094 4.606800 1.548465 5.597461 7.012876 8.112533 2.542277 0.000000 1.493029 2.757050 6.472959 7.700592 5.123911 9.061118 3.928831 2.544570 1.528179 10.230835 9.476975 0.000000 1.400486 1.256273 8.865819 10.138351 7.562894 11.469486 6.290758 4.986852 3.733265 12.671577 11.818143 2.453011 0.000000 2.364091 2.455605 9.926790 11.280050 8.725708 12.537226 7.348897 6.190140 4.781812 13.812040 12.793822 3.749694 1.486864 0.000000 3.640661 2.947765 11.229785 12.553629 9.986380 13.840785 8.648000 7.424783 6.073250 15.088256 14.117163 4.917022 2.479113 1.358059 0.000000 7.676703 9.382715 1.110621 2.179723 2.180416 2.812829 2.816114 4.254300 5.282932 4.202054 3.474287 6.657594 8.984838 9.972203 11.290702 0.000000 7.647378 9.374096 1.108789 2.188597 2.174649 2.893947 2.799350 4.243185 5.260491 4.336896 2.861798 6.644685 8.961365 9.934976 11.256136 1.776665 0.000000 6.559646 7.770383 2.180179 2.805297 1.110388 4.237454 2.180470 2.806073 4.252015 5.162048 5.169559 5.240300 7.674382 8.907547 10.123156 2.531470 3.091232 0.000000 6.545625 7.777035 2.179944 2.800814 1.110308 4.281426 2.179939 2.809468 4.245416 5.257642 4.772224 5.243071 7.666000 8.885952 10.104052 3.095759 2.534137 1.775721 0.000000 9.018916 10.278273 2.171940 1.110588 2.760059 2.177008 4.214939 5.224161 6.640898 2.694280 3.516704 7.728824 10.173382 11.377733 12.616774 2.552356 3.094117 2.527618 3.060274 0.000000 9.077772 10.373923 2.182788 1.111170 2.837935 2.180920 4.268998 5.306599 6.702006 2.812380 2.798834 7.811621 10.244511 11.428008 12.673231 3.096815 2.520417 3.180303 2.607089 1.777210 0.000000 10.200030 11.833585 2.797699 2.166257 4.214866 1.111762 5.255636 6.647639 7.788888 2.166750 2.167184 9.127984 11.494539 12.507160 13.822975 2.540211 3.182412 4.370086 4.764672 2.528200 3.083374 0.000000 5.130753 6.937436 2.809924 4.252450 2.180383 5.298945 1.109973 2.180188 2.808271 6.638220 5.775187 4.220433 6.451227 7.402310 8.720043 2.587125 3.118567 2.538445 3.095815 4.429697 4.803538 5.125662 0.000000 5.109584 6.939612 2.813568 4.251505 2.179980 5.337899 1.110122 2.179864 2.795392 6.715298 5.427539 4.219226 6.437210 7.373376 8.694498 3.146631 2.573577 3.095985 2.533388 4.754401 4.445614 5.470547 1.776043 0.000000 4.144209 5.218587 4.251529 5.276895 2.811895 6.689288 2.178689 1.110120 2.185998 7.723626 7.395362 2.771888 5.152946 6.440303 7.605015 4.440386 4.778194 2.581234 3.141925 5.108473 5.503436 6.745113 2.529248 3.094442 0.000000 4.133892 5.231000 4.245953 5.263510 2.799861 6.709938 2.178577 1.109965 2.184644 7.776847 7.119494 2.782084 5.149136 6.423187 7.590794 4.783498 4.436879 3.116744 2.571927 5.377788 5.178843 7.002790 3.094477 2.538627 1.776461 0.000000 2.634714 4.644529 5.291894 6.691208 4.257055 7.879207 2.822100 2.186517 1.107174 9.212278 8.010771 2.160849 3.966226 4.815324 6.132191 5.486682 5.159999 4.794148 4.439039 7.004612 6.821314 7.953062 3.158359 2.586484 3.102416 2.535617 0.000000 2.659907 4.648423 5.284503 6.693089 4.258339 7.849924 2.810531 2.187369 1.107087 9.158206 8.243139 2.162282 3.984402 4.846679 6.160269 5.174901 5.442240 4.461305 4.789496 6.793791 7.064890 7.713219 2.587818 3.119001 2.549354 3.102067 1.778790 0.000000 11.468709 12.744655 4.206908 2.789848 5.175274 2.204942 6.587292 7.686674 9.074709 1.106290 3.514823 10.197345 12.639021 13.825298 15.074725 4.356743 4.827915 4.985135 5.386056 2.472512 3.174474 2.518941 6.690819 6.996252 7.562490 7.819671 9.385649 9.164894 0.000000 12.365992 13.836767 4.796308 3.519243 6.075200 2.204917 7.365127 8.646800 9.934683 1.106102 2.783326 11.187505 13.613765 14.711171 16.005481 4.906845 5.065237 6.160841 6.273927 3.723158 3.827618 2.523733 7.441566 7.538720 8.708532 8.779850 10.076485 10.003592 1.789473 0.000000 11.646733 12.939210 4.300534 2.817016 5.305570 2.197382 6.736338 7.852322 9.244999 1.107504 2.815666 10.379922 12.824824 14.004981 15.259114 4.792542 4.582957 5.417082 5.215824 3.043544 2.628352 3.096597 7.064883 6.913424 7.932881 7.783419 9.381815 9.498961 1.788353 1.787623 0.000000 9.815166 11.624257 2.869770 2.860252 4.316296 2.213671 5.038712 6.515442 7.464718 3.517642 1.104894 8.888762 11.157233 12.050520 13.387810 3.077952 2.278094 5.031259 4.583424 3.885573 3.190097 2.513217 5.155605 4.726124 7.008629 6.694471 7.274827 7.548854 4.382749 3.789675 3.849915 0.000000 11.503946 13.241062 4.176450 3.535818 5.660015 2.201361 6.610472 8.058858 9.116868 2.760111 1.106124 10.510433 12.832202 13.770009 15.103640 4.312538 3.879617 6.172809 5.871019 4.356043 3.806153 2.534171 6.695725 6.424130 8.426641 8.205527 8.998635 9.185761 3.780767 2.540880 3.123842 1.784870 0.000000 10.646541 12.233531 3.534645 2.824158 4.771601 2.196677 5.827590 7.134295 8.281696 2.830132 1.107855 9.575451 11.915629 12.928614 14.228127 4.121535 3.129371 5.398859 4.676423 3.802869 2.593661 3.095729 6.199286 5.585536 7.571209 7.068069 8.123657 8.553476 3.849342 3.179368 2.652090 1.788679 1.787928 0.000000 2.120101 2.702757 6.705149 7.829358 5.292684 9.248786 4.269347 2.823129 2.200333 10.354377 9.614874 1.106268 2.708630 4.070305 5.106292 7.059518 6.827083 5.462321 5.176383 7.886820 7.783251 9.444423 4.801686 4.467994 3.135936 2.604456 2.545039 3.102736 10.352250 11.347718 10.385609 9.078616 10.681894 9.586073 0.000000 2.120742 2.693599 6.720620 7.857316 5.319363 9.247121 4.278706 2.847022 2.201369 10.333239 9.829837 1.106194 2.706008 4.072574 5.107468 6.836521 7.061058 5.201564 5.510233 7.728881 8.027125 9.263160 4.456622 4.808212 2.620413 3.189167 3.101633 2.530784 10.180827 11.308190 10.521177 9.316345 10.859233 9.976112 1.789655 0.000000 2.472866 3.373600 9.701338 11.123910 8.622375 12.293815 7.163062 6.185442 4.677556 13.635998 12.466869 3.965424 2.203795 1.094936 2.153640 9.681907 9.632992 8.890088 8.857873 11.294866 11.325078 12.214831 7.127064 7.085137 6.547799 6.520352 4.560058 4.602195 13.705014 14.484486 13.875151 11.658346 13.401105 12.649021 4.428077 4.433867 0.000000 4.509018 4.041825 12.053152 13.419872 10.869201 14.661486 9.480278 8.334688 6.920315 15.950407 14.883038 5.874329 3.486936 2.145038 1.094905 12.073122 12.030905 11.045087 11.018918 13.519640 13.564024 14.611513 9.497919 9.464725 8.558988 8.538387 6.894339 6.927988 15.964853 16.840448 16.145209 14.107682 15.844096 15.016381 6.104893 6.108124 2.518922 0.000000 4.054570 2.666578 11.560876 12.809764 10.233227 14.160787 8.989201 7.654028 6.433631 15.339005 14.507891 5.109657 2.700545 2.132693 1.096378 11.675674 11.651201 10.294096 10.284581 12.807950 12.881546 14.185852 9.131008 9.116030 7.734344 7.729435 6.598287 6.617962 15.275725 16.295160 15.467191 13.839773 15.524455 14.577385 5.159172 5.157249 3.121133 1.879424 0.000000 C13H24O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,10,11,14,7,5,8,3,9,4,12,6,13,2,1/E:(2,3)/CRV:1.3,4.3,13.3,14.1/rA:39OO1CCCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s7;s8;s6;s6;s1s9;s1s2;s13;s14;s3;s3;s5;s5;s4;s4;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1844002 0.0981856 0.0962738 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= 9591 NPrTT= 47358 LenC2= 7377 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.38D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 181 181 181 181 181 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -658.916007738751 -658.922444313028 -0.006436574277 -659.148531813681 -0.226087500653 -658.377811907881 0.770719905800 -659.268792944377 -0.890981036497 -659.328170478684 -0.059377534306 -659.333059097746 -0.004888619062 -659.333430657629 -0.000371559883 -659.333475131102 -0.000044473473 -659.333479841987 -0.000004710884 -659.333462953767 0.000016888219 -659.333463073151 -0.000000119384 -659.333463034438 0.000000038713 -659.333463154242 -0.000000119804 -659.333463167364 -0.000000013122 -659.333463168297 -0.000000000933 -659.333463168347 -0.000000000050 -659.333463168349 -0.000000000002 -659.333463168 18 6.558320516461e+02 -3.347655943145e+03 1.125867404454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 939524096 MDV= 745310594 LenX= 745310594 LenY= 745270949 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026190. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 2.27D+02 1.04D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 7.65D+01 3.00D+00. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.03D-01 8.79D-02. 116 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 8.26D-05 1.29D-03. 49 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 7.40D-09 8.58D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 3.99D-13 7.48D-08. 1 vectors produced by pass 6 Test12= 8.20D-15 1.00D-09 XBig12= 1.72D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 520 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.289 2.715 130.575 0.654 -3.470 106.748 285.267 -7.273 232.548 3.976 -12.435 183.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1737.700S 2017-04-19T22:19:48.000+02:00 -18.80288 -18.75545 -10.02522 -9.95093 -9.92557 -9.92082 -9.89817 -9.89631 -9.89630 -9.89057 -9.88762 -9.88531 -9.88350 -9.87631 -9.87610 -1.00154 -0.92462 -0.73863 -0.72937 -0.72001 -0.69637 -0.65852 -0.61618 -0.60690 -0.57862 -0.54589 -0.52444 -0.51412 -0.49220 -0.48783 -0.46063 -0.44211 -0.42175 -0.40851 -0.40411 -0.38933 -0.38734 -0.38356 -0.37621 -0.36605 -0.35826 -0.34966 -0.34150 -0.33329 -0.33096 -0.32126 -0.30867 -0.30404 -0.30133 -0.29561 -0.28777 -0.28503 -0.27664 -0.26960 -0.26875 -0.25749 -0.25472 -0.25270 -0.22569 -0.09020 0.02394 0.05404 0.08079 0.08438 0.08770 0.09938 0.10664 0.11279 0.11728 0.12119 0.12367 0.13046 0.13539 0.14033 0.14919 0.15054 0.15215 0.15933 0.16676 0.16958 0.17585 0.18199 0.18396 0.18796 0.19170 0.19659 0.19998 0.20698 0.21173 0.21592 0.21924 0.22798 0.23153 0.23318 0.23522 0.25243 0.25469 0.25667 0.25970 0.27001 0.28192 0.29109 0.29296 0.30004 0.30285 0.30819 0.31742 0.32331 0.33482 0.34136 0.34356 0.34639 0.35148 0.36234 0.36694 0.37180 0.39101 0.39644 0.40706 0.41673 0.42599 0.43387 0.44819 0.45728 0.46918 0.47814 0.48500 0.49223 0.49739 0.50981 0.51742 0.53486 0.54306 0.54687 0.56070 0.57455 0.59177 0.69302 0.71735 0.71821 0.75851 0.79576 0.82122 0.83110 0.84179 0.85527 0.86493 0.90244 0.91264 0.94087 0.95494 0.96271 0.97315 0.98157 0.99034 1.00763 1.01923 1.04098 1.04824 1.05328 1.05721 1.07620 1.10248 1.11157 1.12878 1.13268 1.13972 1.15562 1.16659 1.17170 1.17786 1.18125 1.20546 1.23401 1.25477 1.28916 1.30992 1.33556 1.35118 1.44408 1.54334 1.65361 1.75565 22.31009 22.47554 22.49773 22.52274 22.56251 22.60095 22.63761 22.64102 22.66075 22.66635 22.67661 22.68720 22.69514 41.51161 41.55164 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 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 -0.272722 -0.250896 -0.392884 -0.375057 -0.380904 -0.022008 -0.382092 -0.378819 -0.393153 -0.715449 -0.716247 -0.290940 0.253730 -0.211295 -0.476320 0.188748 0.203852 0.192056 0.194166 0.188826 0.188625 0.191704 0.195780 0.195182 0.195248 0.195663 0.213231 0.213222 0.212386 0.211715 0.205796 0.221723 0.210520 0.203313 0.228060 0.228826 0.251657 0.227675 0.247083 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 O O C C C C C C C C C C C C C -0.272722 -0.250896 -0.000284 0.002393 0.005318 0.169695 0.008870 0.012093 0.033300 -0.085551 -0.080692 0.165946 0.253730 0.040361 -0.001562 0.00000 -4.15372414e-01 5.92992178e-01 -1.71347136e-01 2.19288737e+02 2.71503016e+00 1.30575070e+02 6.54177414e-01 -3.46977358e+00 1.06748096e+02 -1.7553 -0.0010 0.0004 0.0008 4.7203 14.4638 18.7340 27.4343 33.3713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1519 24.7766 32.4307 41.6467 64.0049 82.2518 83.0849 102.2381 116.6947 138.9358 144.1372 155.2535 156.9282 207.6522 210.6109 234.8736 242.4190 292.7023 305.7049 359.4619 392.7340 411.7434 468.8154 473.8158 507.8348 521.0286 649.5496 721.8792 733.4060 759.9565 780.2296 804.6129 820.8302 841.9562 886.3073 916.1071 930.3375 939.8023 951.7864 974.6539 993.0624 1003.7301 1005.3344 1016.8297 1035.8353 1058.5197 1061.0010 1071.8647 1081.8682 1098.6534 1134.7043 1139.8601 1151.8311 1178.1840 1182.7653 1216.6773 1218.8043 1252.6031 1257.8326 1274.5261 1284.0582 1286.0326 1290.2637 1292.2669 1296.5555 1317.1963 1331.1843 1341.8497 1356.3764 1358.8816 1372.8049 1377.8800 1394.6786 1410.2035 1455.1221 1461.5029 1464.3379 1467.6041 1469.1539 1472.4678 1474.3703 1481.8971 1483.6491 1489.0995 1490.1289 1621.8096 1641.6103 2944.6489 2950.7190 2951.8513 2953.4072 2958.5157 2964.3513 2965.1029 2969.6434 2985.3997 2988.3555 2992.6133 2998.5204 3001.7959 3020.7410 3036.8737 3044.5077 3056.5831 3063.6501 3066.9824 3072.2601 3074.0061 3103.7106 3157.0724 3219.7966 4.3702 3.4278 4.1012 3.5772 1.9009 3.7510 3.1217 1.7909 2.4685 2.0151 2.1678 3.4743 4.2330 2.6337 1.1292 1.9879 1.3801 3.9045 3.1438 3.1190 2.5132 2.1942 3.0895 2.9445 1.7692 3.7790 3.8189 1.0667 1.0994 1.1560 3.3090 1.6067 1.7150 4.6965 1.2675 1.1752 5.1914 1.9795 1.3886 1.3896 1.4025 4.6683 1.0779 2.9210 1.2725 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