Gaussian 09 GINC-KIMIK2027 CBGUSER 000173935 EM64L-G09RevD.01 23-Sep-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 272.16819999999984 0 1 AuxInfo=1/0/N:19,20,17,10,11,8,9,16,13,12,7,6,18,15,21,14,2,4,5,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s1s6;s2s7;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24377.inp" -scrdir="/scratch/" chk=000173935.chk nprocshared=4 mem=7500MB #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 000173935 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 14 13 36 14 21 41 21 8 9 12 22 10 11 13 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 15 16 17 18 37 19 38 20 21 20 39 40 1.4154 1.3645 1.4153 0.9724 1.2212 1.3613 0.9809 1.2356 1.5339 1.5339 1.5274 1.0989 1.5341 1.5338 1.5273 1.0989 1.5278 1.0977 1.0962 1.5277 1.0965 1.0975 1.0977 1.0962 1.0965 1.0977 1.0969 1.0966 1.0948 1.0949 1.4847 1.3798 1.3798 1.3948 1.0867 1.395 1.0857 1.3948 1.4542 1.3948 1.0862 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 13 21 8 8 8 9 9 12 10 10 10 11 11 13 6 6 6 10 10 24 6 6 6 11 11 26 7 7 7 8 8 28 7 7 7 9 9 30 1 1 1 6 6 32 2 2 2 7 7 34 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 36 41 9 12 22 12 22 22 11 13 23 13 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 3 15 15 16 17 17 18 37 37 19 38 38 20 21 21 20 39 39 19 40 40 5 18 18 116.2876 107.7368 111.8388 110.7931 110.6835 107.5321 110.684 108.8044 108.2352 110.8013 110.684 107.5379 110.6647 108.6361 108.4097 111.6922 109.9402 110.5458 109.1878 108.5451 106.7912 111.6868 109.9086 109.9376 109.1771 109.1789 106.8247 111.6945 109.9321 110.5523 109.1602 108.5521 106.8116 111.6976 109.8984 109.9223 109.1829 109.187 106.8253 108.484 109.7188 109.389 110.5441 109.8742 108.8166 108.4863 108.3752 108.6439 111.5526 111.4617 108.2357 125.7384 110.9982 123.2633 118.9345 118.8707 122.1948 118.9036 120.6529 120.4431 118.899 122.5284 118.5674 120.0071 120.028 119.9648 120.0022 119.9751 120.0223 119.9932 122.4523 117.5545 122.0815 112.4926 125.4259 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 14 14 14 12 12 36 36 36 41 41 9 9 9 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 9 9 9 22 22 22 11 11 11 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 11 11 11 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 3 3 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 21 21 16 16 20 20 17 17 39 39 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 12 12 12 14 14 13 13 13 21 21 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 20 6 32 33 3 15 7 34 35 5 18 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 32 33 1 32 33 1 32 33 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 2 34 35 2 34 35 2 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 16 17 16 17 18 37 18 37 19 38 19 38 20 21 20 21 20 39 20 39 19 40 19 40 4 5 4 5 18 40 18 40 -179.9976 -59.1417 60.1579 -0.0038 -179.942 61.6122 -177.1086 -59.7167 -0.0236 -179.9701 54.8019 -66.5697 175.7748 177.978 56.6063 -61.0492 -63.9851 174.6433 56.9878 -54.8118 -176.1445 66.5432 -177.9875 60.6798 -56.6325 63.203 -58.1298 -175.4421 59.5306 -60.8138 179.0716 -177.2303 62.4253 -57.6893 -58.0765 -178.4209 61.4645 54.7599 -66.5727 175.7478 177.9174 56.5848 -61.0947 -63.8314 174.836 57.1565 -54.7745 -176.1149 66.5873 -177.9431 60.7165 -56.5813 63.1494 -58.1909 -175.4888 59.5237 -59.7793 179.1031 -177.2398 63.4572 -57.6604 -58.1953 -177.4983 61.3841 -55.2713 66.5075 -177.4155 66.5352 -171.686 -55.609 -177.4009 -55.6221 60.4549 55.2986 177.0526 -66.4882 177.0543 -61.1917 55.2676 -66.4949 55.2591 171.7183 149.8586 -30.0583 -30.0814 150.0017 -179.9138 -0.1334 0.0002 179.7806 179.9155 -0.9305 0.0014 179.1554 -0.0017 -179.9024 -179.7826 0.3167 -0.0015 179.7994 -179.1893 0.6116 0.0016 -179.9345 179.9024 -0.0338 179.8433 -0.1012 -0.0575 179.9981 0.0 179.9392 -179.8008 0.1384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 246 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= 11050 LenP2D= 34887. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.35D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00374 0.00405 0.00521 0.00557 0.00604 0.00677 0.01359 0.01477 0.01800 0.01920 0.01925 0.01945 0.02140 0.02156 0.02157 0.02193 0.02205 0.02253 0.02264 0.02309 0.02361 0.03546 0.03726 0.03825 0.03921 0.04513 0.04691 0.04820 0.04854 0.04883 0.05150 0.05450 0.05522 0.05608 0.05675 0.05754 0.05874 0.06050 0.06153 0.06976 0.08094 0.08169 0.08187 0.08213 0.08594 0.08930 0.11307 0.11851 0.12130 0.13360 0.13647 0.14087 0.15052 0.15661 0.15968 0.15998 0.16002 0.16042 0.16084 0.16411 0.18088 0.19771 0.21956 0.22188 0.22548 0.23081 0.23634 0.24438 0.24939 0.25002 0.25142 0.25230 0.25775 0.27287 0.27865 0.28112 0.28773 0.28950 0.29442 0.29689 0.29992 0.30355 0.33083 0.33811 0.33847 0.33940 0.33950 0.33957 0.34006 0.34066 0.34083 0.34093 0.34096 0.34205 0.34284 0.34467 0.34539 0.35211 0.35256 0.35283 0.35514 0.37685 0.40137 0.42680 0.43358 0.43840 0.46491 0.46845 0.48743 0.49522 0.50083 0.51491 0.52581 0.53208 0.88959 0.95057 RFO step: Lambda=-1.29891625D-08. 1 2 0.00028524 0.00000005 0.00000003 0.00000001 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 A73 A74 A75 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.82376 2.63736 2.78528 1.87252 2.37264 2.65588 1.87951 2.36869 2.92768 2.93331 2.89124 2.09892 2.92560 2.92944 2.91253 2.10686 2.91977 2.09996 2.08974 2.92274 2.09404 2.09866 2.09944 2.08974 2.09456 2.09855 2.09156 2.09019 2.08733 2.10242 2.82506 2.67211 2.68332 2.67358 2.06924 2.66728 2.06628 2.68287 2.81390 2.66652 2.06883 2.06624 2.02141 1.89371 1.89654 1.92662 1.96486 1.88883 1.91541 1.88500 1.88069 1.92555 1.95573 1.88267 1.93444 1.87718 1.88534 1.94338 1.89929 1.91650 1.91108 1.92707 1.86463 1.94689 1.92264 1.90624 1.91556 1.90598 1.86459 1.94856 1.89628 1.91637 1.90750 1.93236 1.86029 1.95173 1.92308 1.90123 1.91491 1.90669 1.86399 1.87841 1.89046 1.88622 1.95881 1.95862 1.88894 1.97409 1.81633 1.92856 1.92740 1.92255 1.89086 2.14640 1.95458 2.18219 2.06139 2.12927 2.09252 2.09324 2.09346 2.09648 2.09452 2.07789 2.11078 2.09645 2.06235 2.12438 2.09901 2.09209 2.09208 2.09063 2.07971 2.11285 2.12256 1.96185 2.19878 3.09044 -1.07119 0.97155 0.01893 -3.11773 1.08765 -3.10321 -1.07686 0.00046 3.14154 0.97241 -1.13566 3.11222 3.11943 1.01135 -1.02396 -1.08706 3.08805 1.05274 -0.96271 -3.09453 1.14584 -3.13828 1.01308 -1.02973 1.09912 -1.03270 -3.07551 1.13578 -0.94259 -3.07436 -2.99413 1.21068 -0.92109 -0.94566 -3.02403 1.12739 0.96841 -1.13648 3.11840 3.13278 1.02789 -1.00042 -1.07742 3.10088 1.07257 -0.95847 -3.09309 1.15071 -3.13507 1.01349 -1.02589 1.09076 -1.04386 -3.08325 1.07140 -0.95607 -3.04399 -3.05238 1.20333 -0.88459 -1.00001 -3.02748 1.16779 -0.98793 1.11038 -3.12881 1.11322 -3.07165 -1.02766 -3.12164 -1.02332 1.02067 0.96728 3.10656 -1.13872 3.10318 -1.04072 0.99718 -1.14142 0.99786 3.03576 3.13001 -0.00788 -0.00653 3.13876 -3.13668 0.00288 0.00129 3.14086 3.13814 -0.00161 0.00032 -3.13943 -0.00174 3.13838 -3.14130 -0.00118 -0.00149 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-0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00002 0.00003 0.00000 -0.00004 -0.00001 -0.00002 -0.00003 0.00003 0.00007 -0.00008 0.00002 -0.00004 0.00005 0.00005 0.00000 0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00004 -0.00001 0.00005 -0.00018 -0.00025 -0.00018 0.00022 0.00024 0.00033 0.00036 0.00035 -0.00001 -0.00004 0.00000 -0.00004 -0.00002 -0.00002 -0.00007 -0.00005 0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00004 -0.00001 0.00004 -0.00005 -0.00004 0.00002 -0.00007 -0.00003 0.00002 -0.00007 -0.00003 -0.00002 -0.00003 0.00002 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00004 0.00010 0.00009 0.00005 0.00011 0.00010 0.00005 0.00011 0.00011 0.00016 0.00016 0.00009 0.00019 0.00019 0.00012 0.00019 0.00019 0.00012 0.00002 0.00004 0.00002 0.00005 0.00008 0.00005 0.00002 0.00005 0.00002 0.00000 -0.00006 -0.00006 -0.00001 -0.00007 -0.00006 -0.00001 -0.00007 -0.00006 -0.00018 -0.00013 -0.00016 -0.00011 0.00001 0.00002 -0.00004 -0.00003 -0.00005 -0.00003 0.00000 0.00002 0.00005 0.00000 0.00004 -0.00001 0.00002 0.00004 0.00000 0.00002 -0.00003 0.00000 0.00002 0.00004 -0.00026 -0.00029 -0.00030 -0.00034 -0.00001 -0.00003 -0.00003 -0.00005 2.82386 2.63741 2.78538 1.87251 2.37260 2.65600 1.87950 2.36864 2.92765 2.93334 2.89121 2.09892 2.92560 2.92942 2.91251 2.10685 2.91976 2.09996 2.08974 2.92274 2.09404 2.09866 2.09944 2.08974 2.09456 2.09853 2.09154 2.09017 2.08732 2.10240 2.82506 2.67208 2.68331 2.67358 2.06924 2.66729 2.06628 2.68287 2.81387 2.66653 2.06883 2.06623 2.02137 1.89370 1.89651 1.92661 1.96485 1.88883 1.91540 1.88499 1.88072 1.92557 1.95568 1.88268 1.93450 1.87716 1.88532 1.94337 1.89931 1.91651 1.91111 1.92705 1.86460 1.94691 1.92264 1.90625 1.91555 1.90597 1.86460 1.94859 1.89630 1.91636 1.90746 1.93235 1.86029 1.95172 1.92305 1.90126 1.91489 1.90672 1.86399 1.87838 1.89045 1.88619 1.95878 1.95865 1.88901 1.97401 1.81634 1.92852 1.92745 1.92261 1.89087 2.14645 1.95454 2.18219 2.06140 2.12924 2.09254 2.09325 2.09345 2.09648 2.09450 2.07792 2.11076 2.09643 2.06237 2.12438 2.09901 2.09209 2.09209 2.09064 2.07973 2.11281 2.12252 1.96183 2.19883 3.09026 -1.07144 0.97136 0.01914 -3.11749 1.08798 -3.10285 -1.07650 0.00045 3.14150 0.97241 -1.13570 3.11220 3.11940 1.01128 -1.02400 -1.08705 3.08801 1.05273 -0.96274 -3.09456 1.14581 -3.13829 1.01307 -1.02974 1.09909 -1.03273 -3.07555 1.13577 -0.94255 -3.07441 -2.99417 1.21070 -0.92116 -0.94568 -3.02400 1.12732 0.96837 -1.13650 3.11837 3.13280 1.02792 -1.00039 -1.07744 3.10086 1.07255 -0.95843 -3.09299 1.15080 -3.13502 1.01360 -1.02579 1.09081 -1.04375 -3.08314 1.07157 -0.95591 -3.04390 -3.05219 1.20352 -0.88447 -0.99982 -3.02730 1.16790 -0.98791 1.11043 -3.12879 1.11327 -3.07158 -1.02761 -3.12162 -1.02328 1.02069 0.96728 3.10650 -1.13878 3.10318 -1.04079 0.99712 -1.14143 0.99779 3.03570 3.12983 -0.00801 -0.00669 3.13866 -3.13667 0.00291 0.00125 3.14083 3.13809 -0.00164 0.00032 -3.13941 -0.00169 3.13838 -3.14126 -0.00119 -0.00147 3.14120 3.13823 -0.00229 0.00055 3.14136 -3.13947 0.00134 -3.13925 0.00177 0.00079 -3.14137 0.00103 -3.13976 3.14155 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000006 0.001780 0.000285 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.351897e-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 R39 R40 R41 R42 1 1 2 2 3 4 4 5 6 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 12 14 13 36 14 21 41 21 8 9 12 22 10 11 13 23 10 24 25 11 26 27 28 29 30 31 32 33 34 35 15 16 17 18 37 19 38 20 21 20 39 40 1.4943 1.3956 1.4739 0.9909 1.2555 1.4054 0.9946 1.2535 1.5493 1.5522 1.53 1.1107 1.5482 1.5502 1.5412 1.1149 1.5451 1.1113 1.1058 1.5466 1.1081 1.1106 1.111 1.1058 1.1084 1.1105 1.1068 1.1061 1.1046 1.1126 1.495 1.414 1.4199 1.4148 1.095 1.4115 1.0934 1.4197 1.489 1.4111 1.0948 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 12 13 21 8 8 8 9 9 12 10 10 10 11 11 13 6 6 6 10 10 24 6 6 6 11 11 26 7 7 7 8 8 28 7 7 7 9 9 30 1 1 1 6 6 32 2 2 2 7 7 34 1 1 3 14 14 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 4 4 5 1 2 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 36 41 9 12 22 12 22 22 11 13 23 13 23 23 10 24 25 24 25 25 11 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 3 15 15 16 17 17 18 37 37 19 38 38 20 21 21 20 39 39 19 40 40 5 18 18 115.8184 108.5016 108.6636 110.387 112.5779 108.222 109.745 108.0023 107.7555 110.3261 112.0554 107.8691 110.8352 107.5543 108.022 111.3477 108.8215 109.8073 109.4967 110.4131 106.8353 111.5487 110.1592 109.2197 109.7535 109.2047 106.8332 111.6445 108.6488 109.8 109.2917 110.716 106.5867 111.826 110.1842 108.9324 109.7164 109.2454 106.7988 107.6251 108.3154 108.0723 112.2314 112.2209 108.2284 113.1073 104.0678 110.4984 110.4321 110.1542 108.3384 122.9798 111.9895 125.0301 118.1088 121.9981 119.8927 119.9339 119.9463 120.1196 120.007 119.0543 120.9386 120.1177 118.1641 121.7182 120.2644 119.868 119.8675 119.7841 119.1585 121.0574 121.6138 112.4055 125.9807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 14 14 14 12 12 36 36 36 41 41 9 9 9 12 12 12 22 22 22 8 8 8 12 12 12 22 22 22 8 8 8 9 9 9 22 22 22 11 11 11 13 13 13 23 23 23 10 10 10 13 13 13 23 23 23 10 10 10 11 11 11 23 23 23 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 1 1 3 3 14 14 17 17 14 14 16 16 15 15 37 37 15 15 38 38 16 16 21 21 16 16 20 20 17 17 39 1 1 1 1 1 2 2 2 4 4 6 6 6 6 6 6 6 6 6 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 7 7 7 7 7 7 7 7 7 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 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 12 12 12 14 14 13 13 13 21 21 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 20 20 20 6 32 33 3 15 7 34 35 5 18 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 1 32 33 1 32 33 1 32 33 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 2 34 35 2 34 35 2 34 35 7 28 29 7 28 29 7 28 29 7 30 31 7 30 31 7 30 31 16 17 16 17 18 37 18 37 19 38 19 38 20 21 20 21 20 39 20 39 19 40 19 40 4 5 4 5 18 40 18 177.0694 -61.3747 55.6654 1.0845 -178.6328 62.3179 -177.8009 -61.6993 0.0262 179.9969 55.7152 -65.0686 178.3168 178.73 57.9462 -58.6683 -62.2842 176.932 60.3175 -55.159 -177.3037 65.652 -179.8101 58.0452 -58.9991 62.9752 -59.1695 -176.2138 65.0756 -54.0062 -176.1477 -171.5511 69.367 -52.7744 -54.1821 -173.264 64.5946 55.4856 -65.1155 178.6709 179.495 58.8939 -57.3197 -61.7316 177.6673 61.4537 -54.9161 -177.2209 65.931 -179.6265 58.0687 -58.7794 62.4957 -59.809 -176.6572 61.3869 -54.7789 -174.4077 -174.8886 68.9456 -50.6832 -57.2963 -173.462 66.9092 -56.6043 63.6204 -179.2675 63.7826 -175.9927 -58.8806 -178.8569 -58.6322 58.48 55.4211 177.993 -65.244 177.7991 -59.6289 57.1341 -65.3986 57.1733 173.9363 179.3362 -0.4517 -0.3741 179.8379 -179.7187 0.1653 0.0739 179.9579 179.8024 -0.092 0.0181 -179.8763 -0.0994 179.8159 -179.9832 -0.0679 -0.0851 179.9755 179.8073 -0.1321 0.0328 179.9866 -179.8795 0.0744 -179.8512 0.118 0.0627 -179.9681 0.0596 -179.8933 179.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 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2.503851 3.028065 4.960629 5.667640 4.849529 4.427280 1.792850 0.000000 6.797521 2.045465 8.846880 13.562717 13.265398 4.617253 2.187263 4.219673 4.281447 2.776347 2.869589 6.143574 1.104567 8.186906 8.963481 10.367301 8.521112 11.262658 9.591516 10.913407 12.712765 4.495650 3.088183 4.781759 4.887627 4.966318 4.845119 2.540258 3.072623 3.238145 2.643435 6.585235 6.660647 0.000000 7.402109 2.135094 9.174249 14.484857 13.933966 5.019922 2.189704 4.741877 4.184446 3.523101 2.720787 6.439770 1.112550 8.730670 9.722919 11.082487 9.505556 12.119290 10.696522 11.944994 13.516798 5.209616 2.548910 4.961718 5.655059 4.834740 4.419436 3.774314 3.830245 2.490419 3.006205 6.664369 6.875800 1.797533 0.000000 7.617456 0.990896 9.440561 14.332870 13.919314 5.566776 2.717054 4.627792 5.179292 3.394214 4.104047 6.872598 2.020197 8.908919 9.758555 11.100772 9.437224 12.042481 10.528963 11.782943 13.440333 5.973015 2.516021 4.546882 5.338063 6.137712 5.134617 3.991692 2.976187 4.246687 4.627242 6.858900 7.610343 2.876405 2.404976 0.000000 4.058637 11.399951 2.572967 4.071636 2.593683 6.420805 9.305158 6.923817 7.570690 8.387725 8.933679 5.066656 10.746279 2.690512 2.178137 1.094992 3.445507 2.180700 3.925542 3.449049 2.692042 6.541838 9.404567 7.020283 6.381658 7.546231 7.679102 8.513155 8.900017 9.752265 9.080797 5.126598 5.050980 10.851818 11.417713 11.502408 0.000000 2.402623 8.112029 4.014781 6.113450 6.207248 4.158835 6.477273 4.130843 5.698234 5.166452 6.494170 3.809637 7.624223 2.760809 2.172522 3.436936 1.093427 3.920997 2.185116 3.443684 5.409429 3.869525 6.913176 4.746273 3.215687 6.060170 6.204775 4.954815 5.541357 7.557798 6.380009 4.402885 4.403698 7.472587 8.523231 8.462340 4.339572 0.000000 4.823711 10.094706 5.853102 4.823648 5.850811 6.660815 8.775102 6.492502 8.199713 7.352615 8.902382 6.287239 9.772048 4.721196 3.443804 3.925327 2.174821 3.441307 1.094778 2.174453 4.711766 6.276733 9.245068 7.072129 5.470038 8.535268 8.718280 7.016535 7.529531 9.986481 8.686964 6.808595 6.792551 9.501687 10.744054 10.504566 5.020319 2.518848 0.000000 6.111819 12.337722 6.202997 2.399740 4.005819 8.359691 10.813727 8.378674 9.850715 9.470607 10.800661 7.588414 11.958059 5.420312 3.926059 3.440153 3.444512 2.173429 2.185990 1.093406 2.753021 8.096516 11.167681 8.785750 7.415352 10.049111 10.245731 9.255716 9.700045 11.834524 10.666816 7.952616 7.905865 11.774049 12.876901 12.658421 4.343313 4.357786 2.520374 0.000000 8.080810 15.030778 7.162293 0.994594 2.384052 10.513480 13.248657 10.751250 11.854404 12.058364 13.056880 9.379818 14.555816 6.937963 5.689513 4.442756 5.990210 3.259969 5.174409 3.763714 1.964459 10.410990 13.455567 10.961286 9.922927 11.888136 12.080483 11.993174 12.373650 13.989077 13.040674 9.538470 9.462834 14.495839 15.377908 15.234027 4.617121 7.069313 5.814166 3.362194 0.000000 0.9198355 0.0868989 0.0810559 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= 233 233 233 233 233 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 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= 10893 LenP2D= 34265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.29D-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= 230 230 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.094842457711 -996.041606053490 0.053236404221 -996.379256166778 -0.337650113288 -996.422066329898 -0.042810163120 -996.563339958416 -0.141273628518 -996.567983276633 -0.004643318217 -996.568708814462 -0.000725537829 -996.568881635260 -0.000172820798 -996.568904813777 -0.000023178516 -996.568984118439 -0.000079304663 -996.568983968897 0.000000149543 -996.568984468664 -0.000000499767 -996.568984641173 -0.000000172509 -996.568984695105 -0.000000053931 -996.568984698281 -0.000000003176 -996.568984698394 -0.000000000114 -996.568984698441 -0.000000000046 -996.568984698436 0.000000000005 -996.568984698 18 9.933229863432e+02 -5.521185885063e+03 1.935130535358e+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= 983040000 MDV= 490619869 LenX= 490619869 LenY= 490556928 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. -7.61387613e-01 -6.96154751e-01 -1.15968189e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009700226 -0.023942529 -0.006637926 -0.009937264 -0.039769021 0.002152835 0.000215343 0.048617306 0.015685793 0.011097556 -0.028856235 -0.001447515 0.010279496 0.030640751 -0.002651447 0.003941998 -0.002058883 0.006530723 0.002336503 0.002032880 -0.015388205 -0.000102177 -0.002523671 -0.002425814 0.002600845 0.002170191 -0.002955476 0.001770112 -0.000409630 0.004412444 -0.000387265 0.001070781 0.003883183 -0.032377657 0.017793876 -0.003831824 0.005665846 0.017750911 -0.001702408 0.019465882 -0.033449457 -0.008536055 -0.026036295 0.019555114 0.000830456 0.013493745 0.012030974 -0.001397298 -0.004891601 -0.028736343 0.001446686 0.001603097 -0.003937152 -0.000028963 -0.002203051 -0.009294909 0.001499207 -0.002257233 -0.020895130 0.000507812 -0.004226153 0.004958541 0.000441538 0.001307216 -0.000781499 -0.007351413 -0.002270250 0.003683153 0.008701263 -0.000135115 0.003529275 0.008009360 0.006546727 -0.002041109 -0.000131732 0.002001549 0.006894635 -0.003517780 -0.000042463 0.002406760 0.007824611 -0.000628053 -0.002173664 -0.007735761 -0.003863729 -0.005550833 0.001468360 -0.006514182 0.004552800 -0.000320647 0.000107100 -0.003218630 -0.007160760 -0.000963109 0.004096691 0.006503395 0.002050135 0.007903567 -0.001236256 0.001888610 -0.004446646 -0.004174547 -0.006988110 0.011954944 -0.004358898 -0.003200405 0.001090757 0.015417315 0.001832988 0.004869869 0.000515948 -0.006326158 0.003339727 -0.000257553 -0.000874848 -0.005848490 0.000529803 0.007473949 0.001708633 -0.001475963 0.008846198 0.005281698 -0.001636491 0.048617306 0.011076139 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -996.593325708893 -996.593337314376 -0.000011605483 -996.593337115226 0.000000199150 -996.593337376395 -0.000000261170 -996.593337402439 -0.000000026043 -996.593337408816 -0.000000006377 -996.593337408957 -0.000000000141 -996.593337408955 0.000000000001 -996.593337408985 -0.000000000030 -996.593337409 9 9.917862448545e+02 -5.451890234381e+03 1.901491086986e+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= 983040000 MDV= 490619869 LenX= 490619869 LenY= 490556928 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. (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 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 -18.816566 -18.810418 -18.771220 -18.763347 -18.758141 -10.044758 -10.033967 -9.956324 -9.943147 -9.941597 -9.941561 -9.933704 -9.933521 -9.931189 -9.929589 -9.911363 -9.906213 -9.903494 -9.901745 -9.894008 -9.890910 -1.021607 -1.011333 -0.941016 -0.933424 -0.923406 -0.806993 -0.768682 -0.729363 -0.712870 -0.706084 -0.674554 -0.651954 -0.616597 -0.604110 -0.578844 -0.557207 -0.547984 -0.532895 -0.517480 -0.507326 -0.488635 -0.453355 -0.447787 -0.442148 -0.435716 -0.429478 -0.416841 -0.410005 -0.407372 -0.405738 -0.401639 -0.399247 -0.394184 -0.386431 -0.375172 -0.356505 -0.352992 -0.349080 -0.341081 -0.337564 -0.334872 -0.327435 -0.326523 -0.311859 -0.305543 -0.298262 -0.288264 -0.282450 -0.279894 -0.272123 -0.261804 -0.256912 -0.251241 -0.249819 -0.240301 -0.233125 -0.217019 -0.103968 -0.088697 -0.028821 0.015849 0.032855 0.036594 0.046617 0.073955 0.081502 0.090362 0.096352 0.097231 0.100227 0.105911 0.119289 0.124078 0.133405 0.134888 0.138507 0.142220 0.147691 0.155904 0.158815 0.161693 0.164640 0.170170 0.172293 0.177699 0.182960 0.190018 0.194461 0.195925 0.199671 0.209772 0.215419 0.219630 0.228738 0.232788 0.233794 0.241425 0.244872 0.258205 0.259495 0.264306 0.270950 0.271660 0.282420 0.285997 0.289855 0.301423 0.304889 0.316213 0.326056 0.331647 0.340160 0.344400 0.347603 0.349843 0.353251 0.359945 0.365119 0.370976 0.375754 0.378525 0.383280 0.386909 0.390662 0.403315 0.410221 0.418736 0.427412 0.433631 0.439058 0.449765 0.459977 0.468808 0.473346 0.479207 0.486242 0.500295 0.505317 0.513345 0.515390 0.527547 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290776 -0.431643 -0.245140 -0.441379 -0.240109 -0.005145 -0.032251 -0.441530 -0.456407 -0.422955 -0.455298 -0.342084 -0.393602 0.200732 0.222565 -0.456528 -0.331664 0.253721 -0.203838 -0.317982 0.112438 0.216451 0.192688 0.186504 0.222528 0.204214 0.198105 0.187463 0.224899 0.200844 0.199525 0.228598 0.236191 0.213623 0.192105 0.328565 0.307652 0.273866 0.237816 0.280431 0.386807 0.00000 -6.77614931e-01 -6.06680417e-01 -2.89367855e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7223 -1.5420 -0.7355 2.4259 -117.2012 -134.0480 -121.4155 -31.7704 -6.6457 -0.7926 7.0204 -9.8264 2.8061 -31.7704 -6.6457 -0.7926 231.3368 -13.9819 6.8046 40.7564 43.9600 21.0870 -14.7158 -0.5515 -17.5829 -10.1197 -13319.5827 -1406.0460 -303.8898 -1275.9176 -341.1896 -191.2779 0.9232 -81.2556 -19.2387 -3101.6290 -2298.7900 -274.1769 -40.8360 -28.0982 45.3446 0 -996.5933374 4.307E-9 1.354E-5 5.2194646,-7.3057248,2.0862603,-23.6205064,-4.940949,-0.5893154 C01 [X(C16H20O5)] -0.6776149 -0.6066804 -0.2893679 @ 0.000010178 -0.000035453 -0.000000417 -0.000001084 -0.000009365 0.000022648 0.000000273 -0.000040020 -0.000001291 0.000035407 -0.000032397 0.000005396 -0.000001989 -0.000035582 -0.000002906 0.000011450 -0.000006030 0.000001639 -0.000004062 0.000009950 -0.000004376 0.000000083 0.000008246 -0.000006689 -0.000002566 0.000006308 0.000003398 -0.000007637 -0.000001452 -0.000009021 0.000006175 -0.000003734 -0.000006710 -0.000019093 0.000031389 0.000004745 0.000012612 0.000023052 -0.000037910 0.000004523 0.000054188 0.000014642 0.000019582 -0.000011205 0.000005621 -0.000012106 -0.000009477 0.000002788 -0.000013076 0.000015044 0.000004964 0.000012368 0.000000167 0.000008854 -0.000001067 -0.000012078 0.000000748 0.000007999 0.000007949 0.000001645 -0.000036834 0.000053339 0.000027573 0.000000185 0.000001988 0.000000639 -0.000002320 0.000000268 -0.000007736 0.000000784 -0.000002518 -0.000002391 -0.000002528 -0.000001754 -0.000001287 0.000002542 0.000001955 -0.000000224 -0.000000159 0.000000665 -0.000002410 0.000003335 0.000002031 -0.000004902 -0.000001641 0.000002547 -0.000006261 0.000001794 0.000004366 -0.000000964 0.000000746 0.000007891 -0.000000024 -0.000003334 -0.000008804 -0.000001376 0.000002656 -0.000003777 0.000001666 -0.000003836 0.000007476 -0.000007100 0.000001311 -0.000001019 -0.000004665 -0.000007970 -0.000001186 -0.000017702 -0.000000114 -0.000003092 0.000007035 0.000001412 -0.000005378 0.000000728 -0.000000508 0.000000142 -0.000000881 -0.000006910 -0.000006755 0.000004049 -0.000006582 -0.000007880 0.000008467 272.16819999999984 AuxInfo=1/0/N:19,20,17,10,11,8,9,16,13,12,7,6,18,15,21,14,2,4,5,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s1s6;s2s7;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000173935 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C16H20O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:19,20,17,10,11,8,9,16,13,12,7,6,18,15,21,14,2,4,5,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s1s6;s2s7;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28434.inp" -scrdir="/scratch/" chk=000173935-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000173935 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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| 0.000079 0.000023 0.052763 0.013611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.235924e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1562.0195564054 250 584 250 78 78 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 0 272.16819999999984 AuxInfo=1/0/N:19,20,17,10,11,8,9,16,13,12,7,6,18,15,21,14,2,4,5,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s1s6;s2s7;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.433566 0.000000 2.330634 9.400378 0.000000 7.251084 14.106469 6.533767 0.000000 6.538300 13.797223 5.145062 2.322342 0.000000 2.440932 5.368155 4.244220 9.668917 8.951218 0.000000 5.300457 2.516124 7.129082 12.363302 11.804784 3.008307 0.000000 2.999945 4.480537 4.983517 9.869566 9.358703 1.549261 2.559033 0.000000 3.816130 5.078306 5.170572 11.047048 10.148901 1.552241 2.564764 2.546596 0.000000 4.401706 3.054361 6.477459 11.143680 10.785561 2.555431 1.548163 1.545075 2.977326 0.000000 4.998685 3.870923 6.626151 12.204286 11.482733 2.562254 1.550191 2.977756 1.546648 2.543071 0.000000 1.494270 6.777203 2.745514 8.598707 7.644231 1.529979 4.422190 2.561481 2.520900 3.926446 3.903964 0.000000 6.705906 1.473908 8.626089 13.644119 13.213124 4.435102 1.541246 3.934268 3.926803 2.562074 2.545219 5.906651 0.000000 1.395629 8.777831 1.255546 6.179793 5.226122 3.734250 6.628278 4.307422 4.954311 5.762478 6.265335 2.448904 8.066921 0.000000 2.396899 9.555910 2.442559 4.854657 4.315470 4.825470 7.601689 5.161273 6.200203 6.520065 7.375043 3.775073 8.953749 1.494956 0.000000 3.696034 10.933949 2.890189 3.706068 2.902617 6.133540 8.955817 6.510376 7.428964 7.906294 8.683360 4.939750 10.336098 2.495247 1.414018 0.000000 2.771424 9.133525 3.713844 5.044141 5.137190 4.919008 7.423603 5.002680 6.424731 6.158919 7.366607 4.264959 8.634534 2.549670 1.419949 2.452961 0.000000 4.845737 11.826312 4.304063 2.405794 2.445722 7.268104 9.995460 7.515897 8.643813 8.826105 9.809798 6.200465 11.306855 3.801631 2.449011 1.414798 2.827679 0.000000 4.182867 10.185530 4.892804 4.183720 4.891926 6.276704 8.649458 6.255402 7.796806 7.302870 8.665718 5.676285 9.776261 3.836051 2.452169 2.830550 1.411466 2.448857 0.000000 5.041923 11.487117 5.133963 2.772660 3.710695 7.330389 9.860210 7.407661 8.805914 8.562437 9.803020 6.510352 11.055239 4.327259 2.832777 2.456214 2.447631 1.419714 1.411063 0.000000 6.165669 13.258480 5.208041 1.405431 1.253457 8.604291 11.385033 8.902860 9.916830 10.255646 11.152434 7.430678 12.729947 4.984246 3.796406 2.491513 4.316312 1.489049 3.825822 2.540810 0.000000 2.602228 5.595405 4.590628 9.537728 8.988575 1.110701 3.377787 2.170262 2.169973 2.796167 2.805987 2.147311 4.582401 3.916088 4.803262 6.145208 4.704457 7.174868 5.987740 7.109079 8.550926 0.000000 5.548876 2.735519 7.157290 12.600474 11.919311 3.371397 1.114900 2.792379 2.800114 2.167732 2.165327 4.561146 2.163719 6.784035 7.840407 9.138254 7.788911 10.231909 9.046625 10.191935 11.573276 4.025221 0.000000 3.390515 4.639071 4.997465 10.120840 9.462727 2.178522 2.832195 1.111253 2.815738 2.183627 3.380237 2.784044 4.255318 4.511073 5.467650 6.719461 5.488905 7.784975 6.750686 7.799592 9.099977 3.085613 2.606672 0.000000 2.648270 5.126924 4.780641 9.015718 8.693070 2.187279 3.519387 1.105844 3.507239 2.191353 3.985528 2.803001 4.746281 3.897174 4.473198 5.837439 4.120013 6.714637 5.290644 6.484656 8.134867 2.503441 3.801787 1.780333 0.000000 4.074395 5.996505 5.124019 11.117048 10.107614 2.196123 3.520733 3.511241 1.108119 3.980396 2.185986 2.752748 4.726025 5.054710 6.348848 7.491721 6.695854 8.741117 8.068473 8.996029 9.950062 2.501634 3.810124 3.829192 4.354621 0.000000 4.155111 5.246408 5.189094 11.309693 10.269676 2.185810 2.847085 2.827079 1.110564 3.395775 2.180710 2.746928 4.256139 5.152659 6.489625 7.641683 6.853120 8.914332 8.246894 9.181911 10.126313 3.088481 2.626184 2.641280 3.831983 1.781581 0.000000 4.526088 3.397750 6.746453 11.052947 10.846354 2.822788 2.175099 2.180766 3.376074 1.110977 2.810031 4.243303 2.784961 5.915527 6.531875 7.944436 6.009939 8.774528 7.072306 8.392991 10.237317 2.605992 3.083583 3.098463 2.514410 4.197017 4.065928 0.000000 5.066810 2.700296 7.133714 11.449565 11.211928 3.519651 2.186219 2.195210 3.988247 1.105844 3.503932 4.747477 2.788463 6.371499 7.001825 8.367067 6.533552 9.199508 7.571142 8.847938 10.630134 3.805385 2.506574 2.523907 2.532706 5.033391 4.233311 1.777242 0.000000 5.928375 4.132234 7.347274 13.159881 12.325691 3.519623 2.194843 3.981970 2.185713 3.508538 1.108393 4.701745 2.779660 7.124350 8.316954 9.582698 8.397424 10.759443 9.718240 10.821243 12.064692 3.815610 2.499573 4.203170 5.032349 2.518625 2.495495 3.824133 4.352290 0.000000 5.139505 4.167699 6.905616 12.167401 11.574039 2.842582 2.180227 3.394641 2.181193 2.821552 1.110503 4.234022 2.766747 6.434337 7.424577 8.754826 7.292274 9.806743 8.526976 9.706609 11.176227 2.631962 3.083930 4.068212 4.226832 2.496285 3.094390 2.632652 3.824010 1.781355 0.000000 2.120686 6.920473 2.718467 8.803628 7.696480 2.201645 4.636348 2.800551 2.871521 4.240194 4.287428 1.106805 6.174235 2.723892 4.107594 5.134926 4.750839 6.443135 6.139421 6.871013 7.586045 3.090882 4.505195 2.565486 3.106021 3.231264 2.647657 4.795941 4.918337 4.970111 4.849780 0.000000 2.117001 7.492408 2.651085 8.733723 7.614426 2.200957 5.035148 3.533424 2.736250 4.749843 4.196879 1.106079 6.470546 2.678230 4.063387 5.071426 4.728990 6.381808 6.111756 6.824995 7.512943 2.543292 5.219292 3.788191 3.838856 2.503851 3.028064 4.960629 5.667640 4.849528 4.427280 1.792850 0.000000 6.797521 2.045465 8.846880 13.562716 13.265397 4.617252 2.187262 4.219672 4.281446 2.776346 2.869588 6.143574 1.104567 8.186905 8.963481 10.367301 8.521111 11.262658 9.591516 10.913407 12.712765 4.495650 3.088182 4.781759 4.887627 4.966318 4.845118 2.540257 3.072623 3.238144 2.643434 6.585235 6.660647 0.000000 7.402110 2.135093 9.174250 14.484857 13.933966 5.019922 2.189705 4.741876 4.184446 3.523102 2.720788 6.439770 1.112550 8.730671 9.722919 11.082488 9.505557 12.119291 10.696522 11.944994 13.516799 5.209617 2.548910 4.961719 5.655059 4.834741 4.419436 3.774315 3.830245 2.490419 3.006206 6.664370 6.875801 1.797533 0.000000 7.617456 0.990896 9.440561 14.332870 13.919314 5.566776 2.717054 4.627792 5.179291 3.394214 4.104047 6.872597 2.020197 8.908918 9.758555 11.100773 9.437225 12.042482 10.528964 11.782943 13.440333 5.973015 2.516021 4.546882 5.338063 6.137712 5.134617 3.991692 2.976187 4.246687 4.627241 6.858900 7.610343 2.876405 2.404975 0.000000 4.058636 11.399951 2.572967 4.071636 2.593682 6.420805 9.305157 6.923818 7.570690 8.387725 8.933679 5.066656 10.746279 2.690512 2.178136 1.094992 3.445506 2.180700 3.925541 3.449048 2.692042 6.541837 9.404567 7.020283 6.381658 7.546231 7.679102 8.513155 8.900017 9.752265 9.080797 5.126598 5.050980 10.851817 11.417714 11.502408 0.000000 2.402623 8.112030 4.014781 6.113449 6.207248 4.158835 6.477272 4.130843 5.698235 5.166452 6.494171 3.809637 7.624224 2.760809 2.172522 3.436936 1.093427 3.920997 2.185116 3.443683 5.409429 3.869525 6.913176 4.746272 3.215687 6.060171 6.204774 4.954815 5.541358 7.557798 6.380010 4.402885 4.403699 7.472587 8.523232 8.462340 4.339571 0.000000 4.823711 10.094706 5.853103 4.823648 5.850811 6.660816 8.775102 6.492503 8.199714 7.352616 8.902383 6.287240 9.772048 4.721197 3.443805 3.925327 2.174822 3.441307 1.094778 2.174453 4.711767 6.276733 9.245069 7.072129 5.470039 8.535269 8.718280 7.016535 7.529532 9.986481 8.686964 6.808596 6.792552 9.501687 10.744054 10.504567 5.020319 2.518848 0.000000 6.111820 12.337723 6.202998 2.399739 4.005820 8.359692 10.813727 8.378675 9.850716 9.470607 10.800662 7.588414 11.958060 5.420313 3.926060 3.440154 3.444513 2.173429 2.185990 1.093407 2.753022 8.096516 11.167681 8.785750 7.415352 10.049112 10.245731 9.255716 9.700046 11.834524 10.666816 7.952617 7.905866 11.774049 12.876901 12.658421 4.343313 4.357786 2.520374 0.000000 8.080810 15.030778 7.162293 0.994594 2.384053 10.513481 13.248657 10.751251 11.854405 12.058364 13.056881 9.379819 14.555817 6.937964 5.689514 4.442756 5.990210 3.259969 5.174409 3.763713 1.964459 10.410990 13.455567 10.961286 9.922927 11.888137 12.080483 11.993174 12.373650 13.989077 13.040675 9.538470 9.462834 14.495839 15.377909 15.234027 4.617121 7.069313 5.814166 3.362194 0.000000 C16H20O5 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 0 272.16819999999984 AuxInfo=1/0/N:19,20,17,10,11,8,9,16,13,12,7,6,18,15,21,14,2,4,5,3,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,8.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:41OOO1OO1CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s1s6;s2s7;s1s3;s14;s15;s15;s16;s17;s18s19;s4s5s18;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s2;s16;s17;s19;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9198356 0.0868989 0.0810559 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= 10893 LenP2D= 34265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 8.29D-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= 230 230 231 231 231 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -996.140574059057 -996.021013395657 0.119560663400 -996.384843607520 -0.363830211863 -996.393380862835 -0.008537255315 -996.575083599572 -0.181702736737 -996.591796205806 -0.016712606234 -996.593003999159 -0.001207793353 -996.593303375706 -0.000299376547 -996.593341644011 -0.000038268305 -996.593346835064 -0.000005191053 -996.593324033377 0.000022801687 -996.593326643526 -0.000002610149 -996.593325985703 0.000000657823 -996.593326769526 -0.000000783823 -996.593326821503 -0.000000051977 -996.593326822608 -0.000000001105 -996.593326822706 -0.000000000098 -996.593326822713 -0.000000000007 -996.593326823 18 9.917862994254e+02 -5.451890275045e+03 1.901491092392e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209548 IEndB= 209548 NGot= 402653184 MDV= 402523027 LenX= 402523027 LenY= 402460086 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652520 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.84D+02 1.01D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 1.89D+02 2.53D+00. 123 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.09D+00 1.15D-01. 123 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 5.24D-04 2.73D-03. 76 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 6.55D-08 3.47D-05. 8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 7.19D-12 2.95D-07. 2 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.61D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 578 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.277 4.415 186.503 -5.740 11.314 116.728 396.720 -3.306 393.352 -12.709 48.462 202.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3827.300S 2017-09-23T06:54:37.000+02:00 -18.81657 -18.81042 -18.77122 -18.76335 -18.75814 -10.04476 -10.03397 -9.95632 -9.94315 -9.94160 -9.94156 -9.93370 -9.93352 -9.93119 -9.92959 -9.91136 -9.90621 -9.90349 -9.90174 -9.89401 -9.89091 -1.02161 -1.01133 -0.94102 -0.93342 -0.92341 -0.80699 -0.76868 -0.72936 -0.71287 -0.70608 -0.67455 -0.65195 -0.61660 -0.60411 -0.57884 -0.55721 -0.54798 -0.53290 -0.51748 -0.50733 -0.48863 -0.45336 -0.44779 -0.44215 -0.43572 -0.42948 -0.41684 -0.41000 -0.40737 -0.40574 -0.40164 -0.39925 -0.39418 -0.38643 -0.37517 -0.35651 -0.35299 -0.34908 -0.34108 -0.33756 -0.33487 -0.32743 -0.32652 -0.31186 -0.30554 -0.29826 -0.28826 -0.28245 -0.27989 -0.27212 -0.26180 -0.25691 -0.25124 -0.24982 -0.24030 -0.23313 -0.21702 -0.10397 -0.08870 -0.02882 0.01585 0.03285 0.03660 0.04662 0.07396 0.08150 0.09036 0.09635 0.09723 0.10023 0.10591 0.11929 0.12408 0.13341 0.13489 0.13851 0.14222 0.14769 0.15590 0.15882 0.16169 0.16464 0.17017 0.17229 0.17770 0.18296 0.19002 0.19446 0.19592 0.19967 0.20977 0.21542 0.21963 0.22874 0.23279 0.23379 0.24143 0.24487 0.25820 0.25950 0.26431 0.27095 0.27166 0.28242 0.28600 0.28986 0.30143 0.30489 0.31621 0.32606 0.33165 0.34016 0.34440 0.34761 0.34984 0.35325 0.35995 0.36512 0.37097 0.37576 0.37853 0.38328 0.38692 0.39066 0.40331 0.41022 0.41873 0.42741 0.43363 0.43906 0.44977 0.45998 0.46881 0.47335 0.47921 0.48624 0.50030 0.50532 0.51335 0.51539 0.52755 0.53020 0.56233 0.57981 0.60108 0.60687 0.61758 0.62622 0.64562 0.64670 0.66196 0.66816 0.68933 0.70506 0.72073 0.72783 0.75256 0.78186 0.78604 0.78836 0.80312 0.81077 0.82400 0.82570 0.83477 0.84699 0.85311 0.87609 0.88684 0.92082 0.93201 0.94399 0.95941 0.96357 0.97641 0.98366 1.00504 1.01730 1.02510 1.03060 1.03662 1.04661 1.06647 1.06937 1.08979 1.11479 1.12645 1.14638 1.15628 1.16706 1.17446 1.19357 1.19608 1.21175 1.22617 1.26011 1.29772 1.31001 1.33213 1.42861 1.46081 1.46848 1.48556 1.57313 1.66163 1.67380 1.71448 1.78182 22.25366 22.44174 22.45425 22.49236 22.52917 22.57065 22.58728 22.59715 22.60493 22.63412 22.65603 22.67376 22.68376 22.69685 22.70120 22.76400 41.45295 41.48909 41.51435 41.53643 41.55526 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 O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.290774 -0.431646 -0.245140 -0.441379 -0.240113 -0.005056 -0.032130 -0.441634 -0.456367 -0.422939 -0.455398 -0.342118 -0.393603 0.200744 0.222565 -0.456524 -0.331673 0.253716 -0.203826 -0.317966 0.112445 0.216437 0.192658 0.186513 0.222536 0.204208 0.198093 0.187452 0.224894 0.200852 0.199536 0.228604 0.236200 0.213621 0.192100 0.328565 0.307643 0.273869 0.237807 0.280421 0.386807 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 O C C C C C C C C C C C C C C C C -0.290774 -0.103081 -0.245140 -0.054572 -0.240113 0.211381 0.160527 -0.032585 -0.054065 -0.010593 -0.055010 0.122685 0.012117 0.200744 0.222565 -0.148882 -0.057804 0.253716 0.033981 -0.037545 0.112445 0.00000 -6.81008549e-01 6.08850886e-01 2.76516836e-01 2.73276910e+02 4.41527453e+00 1.86502897e+02 -5.74015519e+00 1.13142833e+01 1.16727656e+02 -0.0011 -0.0008 -0.0006 1.6869 4.1348 11.9983 17.2871 29.2154 44.1850 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 15.0477 28.8941 43.0564 48.5798 58.8817 72.3312 105.1201 112.7347 136.1421 161.0952 162.5347 187.9092 206.7256 224.4536 230.1581 240.7451 276.5102 310.9899 333.7596 377.2978 385.8565 414.9042 418.7999 439.2220 452.7960 457.8664 480.6992 483.0790 531.7139 578.1822 594.8213 595.7850 659.6062 673.0182 712.8850 742.9210 749.3584 772.5008 788.2826 824.5052 835.1971 854.6233 884.0097 911.9077 914.9311 934.7847 948.6788 963.6017 966.1780 985.0744 990.3195 1005.0918 1012.3547 1029.8342 1036.8180 1064.6147 1075.3592 1083.0617 1089.3860 1093.4170 1114.1191 1128.2162 1136.4474 1160.0838 1170.8240 1182.9726 1203.2773 1220.8111 1235.2171 1248.0255 1264.8677 1283.1979 1288.8216 1293.0533 1313.4767 1315.3103 1322.8459 1328.8464 1340.9888 1348.0356 1356.8266 1365.4111 1374.2607 1375.8145 1396.2903 1436.7947 1459.1577 1460.5129 1466.8266 1467.4185 1468.3398 1471.3046 1475.3835 1583.7152 1612.3236 1622.7409 1650.3209 2925.8069 2944.9244 2956.0735 2958.4400 2960.6552 2966.3833 2974.7403 2992.9775 3018.0972 3028.0715 3043.1058 3046.0105 3059.4528 3060.7729 3148.2412 3164.3748 3175.3373 3184.0563 3533.1675 3556.8214 6.4426 6.1557 3.8417 5.7855 9.4099 4.8669 6.3425 3.5186 3.5006 4.7727 4.2894 6.6433 4.1916 2.8474 2.2222 1.9077 6.3038 1.2019 4.8189 6.8632 2.1921 2.9698 3.0808 2.0020 3.0283 3.9240 4.7156 6.0020 5.2329 2.2586 4.0059 1.3868 6.1795 4.0877 2.0486 5.2242 8.1292 3.1616 1.4994 3.1393 1.5899 3.3895 1.6254 1.3372 5.7703 2.5349 2.1358 1.8770 1.4196 1.4714 6.2496 2.1643 1.3697 3.8080 2.9285 1.0940 1.8711 2.3754 1.5308 1.7484 2.6068 2.4166 1.7972 1.8999 1.6931 1.1122 1.3235 1.3863 2.6274 1.1822 1.3455 1.2914 1.2502 1.3047 1.2951 1.2675 2.4158 1.3137 1.4404 1.4058 1.5632 1.5830 1.5669 1.2845 10.3479 3.6795 1.0882 1.0910 1.6035 1.3811 1.1033 1.0889 1.0970 6.8146 7.2213 9.2096 8.9271 1.0809 1.0679 1.0679 1.0611 1.0647 1.0652 1.0765 1.0576 1.0974 1.1028 1.0950 1.0987 1.0967 1.1062 1.0882 1.0924 1.0925 1.0984 1.0642 1.0661 0.0009 0.0030 0.0042 0.0080 0.0192 0.0150 0.0413 0.0263 0.0382 0.0730 0.0668 0.1382 0.1055 0.0845 0.0694 0.0651 0.2840 0.0685 0.3163 0.5756 0.1923 0.3012 0.3184 0.2275 0.3658 0.4847 0.6420 0.8252 0.8717 0.4448 0.8351 0.2900 1.5841 1.0909 0.6134 1.6988 2.6895 1.1116 0.5489 1.2574 0.6534 1.4586 0.7484 0.6552 2.8459 1.3051 1.1325 1.0269 0.7808 0.8412 3.6112 1.2882 0.8271 2.3795 1.8548 0.7306 1.2748 1.6417 1.0704 1.2316 1.9065 1.8123 1.3676 1.5065 1.3674 0.9170 1.1290 1.2173 2.3619 1.0849 1.2683 1.2529 1.2235 1.2853 1.3164 1.2920 2.4907 1.3667 1.5261 1.5052 1.6956 1.7388 1.7435 1.4325 11.8864 4.4754 1.3651 1.3712 2.0327 1.7522 1.4015 1.3888 1.4070 10.0704 11.0604 14.2885 14.3251 5.4517 5.4569 5.4983 5.4719 5.4988 5.5224 5.6123 5.5821 5.8894 5.9577 5.9743 6.0062 6.0482 6.1059 6.3550 6.4450 6.4901 6.5608 7.8271 7.9463 1.0871 1.8640 2.9861 0.5900 0.1266 0.4506 0.1602 1.8317 1.5732 1.8919 0.0133 1.7739 2.0851 3.0859 5.9640 14.3290 12.7255 126.1941 27.0834 2.2568 32.8852 2.2160 2.5907 1.5584 0.7213 12.2426 3.9102 5.9951 11.5257 18.7837 61.2986 101.0012 9.8573 33.4415 91.0284 2.3331 2.7034 2.2798 0.0239 9.5575 18.7680 14.5351 8.4059 21.5672 92.0610 14.6330 84.7259 52.4491 3.2136 12.8503 0.1723 8.5278 0.1058 81.1799 8.2157 1.6255 21.8479 223.3455 27.0429 12.5256 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