Gaussian 09 GINC-KIMIK2121 CBGUSER 000005156 EM64L-G09RevD.01 14-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 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15749.inp" -scrdir="/scratch/" chk=000005156.chk nprocshared=8 mem=21GB #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 000005156 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 16 16 16 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 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 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 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 (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 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 18 18 18 5 11 11 17 5 7 10 19 8 20 8 9 12 13 9 21 22 14 23 24 11 15 25 26 27 28 16 29 17 18 30 31 32 17 33 34 35 36 1.4354 1.373 1.221 1.2282 1.5268 1.5336 1.5308 1.0974 1.5207 1.0964 1.5328 1.5455 1.5443 1.5128 1.5252 1.0957 1.097 1.3543 1.0994 1.0984 1.5132 1.518 1.0979 1.0972 1.0931 1.0975 1.3329 1.0885 1.4977 1.5061 1.0948 1.0944 1.0957 1.4724 1.0838 1.0955 1.0944 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 5 7 7 10 1 1 1 4 4 8 8 8 8 9 9 12 4 4 4 9 9 21 5 5 6 6 6 6 7 7 23 4 4 4 11 11 15 1 1 2 6 6 6 26 26 27 6 6 16 8 8 17 10 10 10 30 30 31 13 13 17 3 3 14 14 14 14 34 34 35 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 7 10 19 10 19 19 4 8 20 8 20 20 9 12 13 12 13 13 9 21 22 21 22 22 6 14 14 7 23 24 23 24 24 11 15 25 15 25 25 2 10 10 26 27 28 27 28 28 16 29 29 17 18 18 30 31 32 31 32 32 17 33 33 14 16 16 34 35 36 35 36 36 109.0389 113.3996 100.151 110.2485 113.8397 108.1642 110.9012 104.132 111.675 106.4973 116.2539 107.2 110.4572 109.4143 110.3064 112.7728 111.2279 107.2068 105.8531 111.6121 111.3112 109.3645 109.3194 108.9919 106.0663 115.9296 121.4153 122.5771 112.9195 110.0738 110.3513 108.6143 108.4402 106.1971 101.3887 116.2644 109.3969 113.1404 106.8953 109.1916 124.379 109.3358 126.2727 111.2118 113.0843 111.2336 106.7277 107.3468 106.9207 124.5809 117.5622 117.8279 120.1773 125.3772 114.4449 112.3377 110.9346 110.1676 108.7237 106.6054 107.8815 120.2609 121.3956 118.3362 122.0334 119.404 118.537 111.2142 110.2009 112.7917 108.2787 105.2576 108.8902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 5 5 7 7 7 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 7 7 7 19 19 19 1 1 4 4 20 20 9 9 12 12 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 4 4 4 21 21 21 22 22 22 5 5 6 6 4 4 15 15 25 25 4 4 4 11 11 11 25 25 25 6 6 29 29 8 8 18 18 8 8 8 17 17 17 13 13 33 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 5 5 5 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 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 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 17 4 8 20 2 10 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 11 15 25 11 15 25 11 15 25 6 14 6 14 6 14 5 14 5 14 5 14 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 26 27 28 16 29 16 29 16 29 6 23 24 6 23 24 6 23 24 17 18 17 18 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 17 33 17 33 3 16 3 16 34 35 36 34 35 36 3 14 3 14 27.1887 153.4117 -85.9274 175.3154 -3.468 82.8179 -40.471 -164.5707 -38.8422 -162.1311 73.7691 -155.737 80.9741 -43.1256 48.3567 -74.0904 169.0386 162.0077 39.5606 -77.3104 -74.2494 163.3036 46.4326 35.4467 158.5688 -77.2109 -85.8994 37.2227 161.443 151.8533 -85.0246 39.1957 -78.3069 104.8242 40.967 -135.9019 163.3725 -13.4964 -47.096 129.733 75.5715 -107.5995 -166.3135 10.5154 55.9904 -65.5755 177.5327 -66.1263 172.3078 55.416 178.5915 57.0255 -59.8662 179.4396 -60.4921 59.8412 -58.9623 61.1061 -178.5607 57.1549 177.2232 -62.4436 -9.1486 172.8593 -129.639 52.3689 111.5468 -66.4453 -57.7653 64.6214 179.6189 65.8167 -171.7966 -56.7992 -178.6647 -56.278 58.7194 172.9398 -7.3673 -3.7184 175.9746 -21.3324 159.9131 -146.5709 34.6745 93.2023 -85.5522 -66.9766 54.9455 174.3341 49.7896 171.7117 -68.8997 168.6976 -69.3803 50.0083 0.8171 -178.183 178.8044 -0.1958 176.451 -5.3999 -3.274 174.8752 -142.9292 96.984 -24.9404 36.7792 -83.3076 154.7679 -174.8726 6.9284 4.1577 -174.0412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9707 LenP2D= 32462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.55D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00197 0.00239 0.00620 0.00635 0.00653 0.00963 0.01122 0.01416 0.01476 0.01593 0.01873 0.02186 0.02424 0.02708 0.03069 0.03434 0.03890 0.04238 0.04310 0.04331 0.04582 0.04812 0.05187 0.05282 0.05402 0.05528 0.05565 0.05647 0.05774 0.06560 0.06801 0.06942 0.07190 0.07275 0.07360 0.07604 0.08199 0.08269 0.08924 0.09467 0.11902 0.12762 0.13994 0.15191 0.15643 0.15882 0.15956 0.15995 0.16001 0.16002 0.16005 0.16036 0.16079 0.16192 0.16240 0.17099 0.19401 0.21609 0.22557 0.22912 0.24696 0.24941 0.25171 0.25463 0.26407 0.27576 0.27832 0.28517 0.28724 0.29162 0.29907 0.30365 0.30639 0.30944 0.31781 0.31875 0.33281 0.33769 0.33895 0.33948 0.33966 0.33996 0.34012 0.34064 0.34139 0.34179 0.34226 0.34239 0.34294 0.34322 0.34406 0.34631 0.34917 0.35159 0.35607 0.37386 0.44319 0.51813 0.59222 0.88547 0.99010 RFO step: Lambda=-4.50067623D-07. 1 2 3 0.00150140 0.00000187 0.00000000 0.00000164 0.00000082 0.00000082 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 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.88192 2.67852 2.34536 2.41173 2.94136 2.92039 2.94178 2.09020 2.85681 2.08673 2.88665 2.96847 2.97648 2.85455 2.91280 2.09180 2.08987 2.60592 2.09473 2.09247 2.91525 2.90460 2.10244 2.09030 2.07972 2.08482 2.57251 2.07849 2.83910 2.87157 2.08462 2.08694 2.08546 2.79154 2.07056 2.08298 2.09237 2.08457 1.88534 1.95632 1.75834 1.90432 1.98189 1.91050 1.94764 1.80264 1.94582 1.83714 2.03787 1.90878 1.91865 1.90555 1.91891 1.97234 1.92185 1.89625 1.84815 1.94975 1.92432 1.90874 1.91200 1.91020 1.85646 2.04467 2.08886 2.14860 1.96470 1.89456 1.89663 1.91746 1.91912 1.86867 1.78861 2.06923 1.88300 1.97013 1.84313 1.89491 2.12648 1.90620 2.25049 1.91703 1.95060 1.92041 1.90490 1.89413 1.87551 2.16206 2.01705 2.10300 2.09812 2.17218 2.01272 1.94944 1.93592 1.91499 1.89241 1.87437 1.89487 2.11724 2.13521 2.03054 2.11746 2.11199 2.05353 1.89394 1.95270 1.95668 1.86657 1.90238 1.88894 0.46045 2.66248 -1.54111 3.10267 -0.04329 1.43681 -0.70509 -2.89696 -0.67613 -2.81803 1.27328 -2.72734 1.41394 -0.77793 0.85712 -1.27329 2.97449 2.83553 0.70511 -1.33028 -1.25835 2.89441 0.85902 0.64234 2.82431 -1.29770 -1.45237 0.72961 2.89078 2.66148 -1.43973 0.72144 -1.35724 1.83212 0.70859 -2.38523 2.89552 -0.19831 -0.80701 2.28504 1.30311 -1.88802 -2.91937 0.17268 0.96629 -1.16025 3.09638 -1.14204 3.01461 0.98805 3.12439 0.99785 -1.02871 -3.07829 -0.96137 1.12080 -0.97800 1.13892 -3.06209 1.06887 -3.09740 -1.01522 -0.14414 3.04727 -2.26177 0.92963 1.95744 -1.13434 -1.02407 1.08943 -3.14139 1.11341 -3.05627 -1.00390 -3.14060 -1.02709 1.02527 3.01350 -0.10764 -0.07735 3.08470 -0.38927 2.74755 -2.63499 0.50183 1.58045 -1.56591 -0.95594 1.15736 -3.03238 1.13468 -3.03521 -0.94176 -3.11121 -0.99792 1.09553 0.02000 -3.10020 3.10944 -0.01075 3.10438 -0.05921 -0.05587 3.06372 -2.89793 1.32998 -0.79589 0.26322 -1.79206 2.36526 -3.07466 0.08887 0.04676 -3.07290 0.00010 0.00024 -0.00029 -0.00005 -0.00005 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 -0.00002 -0.00003 -0.00016 -0.00005 -0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00003 -0.00009 -0.00005 -0.00001 -0.00003 -0.00001 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00008 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00006 -0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 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0.00038 0.00015 0.00082 0.00100 0.00095 0.00113 0.00087 0.00104 -0.00056 -0.00074 -0.00027 -0.00045 -0.00032 -0.00050 -0.00019 -0.00021 -0.00008 -0.00055 -0.00058 -0.00045 -0.00040 -0.00042 -0.00029 0.00015 0.00017 0.00022 0.00030 0.00031 0.00036 0.00017 0.00019 0.00024 0.00025 0.00025 0.00048 0.00048 0.00044 0.00044 0.00074 0.00084 0.00049 0.00091 0.00100 0.00066 0.00080 0.00089 0.00055 0.00007 -0.00016 0.00026 0.00003 0.00025 0.00028 0.00050 0.00053 0.00027 0.00030 -0.00208 -0.00199 -0.00204 -0.00212 -0.00202 -0.00208 -0.00181 -0.00171 -0.00176 0.00023 -0.00001 0.00024 0.00000 0.00023 0.00023 0.00044 0.00044 -0.00106 -0.00160 -0.00155 -0.00129 -0.00182 -0.00177 -0.00048 -0.00048 -0.00025 -0.00025 0.00038 0.00095 -0.00031 0.00017 -0.00014 0.00006 -0.00027 -0.00002 -0.00011 -0.00009 -0.00015 0.00039 0.00023 -0.00017 -0.00011 -0.00005 -0.00002 0.00015 -0.00004 -0.00008 -0.00056 -0.00012 0.00001 -0.00008 -0.00009 -0.00001 0.00000 -0.00006 -0.00032 -0.00015 -0.00001 -0.00004 -0.00005 -0.00017 -0.00009 -0.00004 -0.00008 -0.00004 -0.00031 -0.00003 -0.00001 0.00026 -0.00013 -0.00016 0.00011 -0.00013 0.00035 -0.00028 -0.00023 0.00005 0.00022 -0.00015 0.00025 0.00018 -0.00001 -0.00014 -0.00013 0.00011 -0.00008 0.00000 0.00000 0.00010 -0.00015 -0.00013 0.00019 -0.00007 0.00013 -0.00014 0.00003 -0.00005 0.00007 -0.00005 0.00005 -0.00044 -0.00012 0.00034 0.00004 0.00016 -0.00029 -0.00012 0.00041 -0.00010 -0.00004 -0.00011 0.00022 0.00002 0.00001 0.00002 0.00007 -0.00008 -0.00008 0.00024 -0.00016 -0.00006 -0.00011 0.00041 0.00006 -0.00016 -0.00014 -0.00013 0.00007 0.00007 -0.00015 -0.00014 0.00029 0.00019 0.00001 0.00006 -0.00011 -0.00026 0.00011 -0.00005 -0.00022 0.00006 -0.00021 0.00048 -0.00066 -0.00086 -0.00103 -0.00049 -0.00069 -0.00085 -0.00071 -0.00091 -0.00107 -0.00006 -0.00009 0.00014 -0.00018 -0.00020 0.00003 -0.00026 -0.00028 -0.00006 0.00085 0.00105 0.00083 0.00095 0.00115 0.00093 0.00118 0.00139 0.00116 0.00147 0.00178 0.00139 0.00171 0.00147 0.00178 -0.00076 -0.00108 -0.00071 -0.00103 -0.00060 -0.00092 -0.00024 -0.00016 -0.00004 -0.00044 -0.00037 -0.00025 -0.00020 -0.00012 0.00000 0.00159 0.00178 0.00170 0.00156 0.00175 0.00167 0.00132 0.00150 0.00142 0.00086 0.00075 0.00103 0.00092 0.00118 0.00107 0.00065 0.00052 0.00048 0.00063 0.00050 0.00046 0.00051 0.00038 0.00034 -0.00033 -0.00051 0.00001 -0.00018 -0.00076 -0.00001 -0.00046 0.00030 -0.00086 -0.00011 -0.00382 -0.00387 -0.00385 -0.00381 -0.00386 -0.00384 -0.00346 -0.00351 -0.00349 0.00011 -0.00018 0.00023 -0.00006 0.00139 0.00102 0.00156 0.00119 0.00187 0.00189 0.00170 0.00169 0.00171 0.00152 -0.00146 -0.00108 -0.00118 -0.00081 2.88230 2.67947 2.34505 2.41190 2.94122 2.92045 2.94151 2.09019 2.85671 2.08664 2.88650 2.96885 2.97671 2.85438 2.91270 2.09175 2.08985 2.60607 2.09469 2.09240 2.91468 2.90448 2.10246 2.09022 2.07963 2.08480 2.57252 2.07842 2.83878 2.87142 2.08461 2.08690 2.08541 2.79138 2.07047 2.08293 2.09229 2.08453 1.88502 1.95629 1.75834 1.90458 1.98176 1.91033 1.94775 1.80250 1.94616 1.83685 2.03763 1.90884 1.91887 1.90540 1.91916 1.97252 1.92184 1.89611 1.84801 1.94986 1.92425 1.90874 1.91200 1.91030 1.85632 2.04453 2.08905 2.14853 1.96483 1.89442 1.89666 1.91742 1.91919 1.86862 1.78866 2.06879 1.88287 1.97047 1.84317 1.89507 2.12619 1.90608 2.25090 1.91693 1.95056 1.92030 1.90512 1.89415 1.87552 2.16207 2.01712 2.10292 2.09804 2.17242 2.01256 1.94938 1.93581 1.91541 1.89246 1.87420 1.89473 2.11711 2.13529 2.03061 2.11730 2.11185 2.05381 1.89413 1.95271 1.95674 1.86645 1.90211 1.88904 0.46040 2.66226 -1.54105 3.10246 -0.04281 1.43615 -0.70595 -2.89798 -0.67662 -2.81872 1.27243 -2.72805 1.41303 -0.77901 0.85706 -1.27338 2.97463 2.83536 0.70491 -1.33026 -1.25861 2.89413 0.85896 0.64318 2.82536 -1.29688 -1.45142 0.73076 2.89170 2.66266 -1.43834 0.72260 -1.35577 1.83390 0.70999 -2.38353 2.89699 -0.19653 -0.80777 2.28397 1.30240 -1.88905 -2.91997 0.17176 0.96606 -1.16041 3.09634 -1.14248 3.01424 0.98781 3.12419 0.99772 -1.02871 -3.07669 -0.95959 1.12250 -0.97643 1.14067 -3.06043 1.07019 -3.09590 -1.01380 -0.14328 3.04802 -2.26074 0.93055 1.95863 -1.13326 -1.02342 1.08996 -3.14091 1.11404 -3.05576 -1.00345 -3.14009 -1.02671 1.02561 3.01317 -0.10814 -0.07734 3.08452 -0.39003 2.74754 -2.63544 0.50213 1.57959 -1.56602 -0.95976 1.15349 -3.03623 1.13087 -3.03907 -0.94560 -3.11467 -1.00142 1.09204 0.02011 -3.10037 3.10968 -0.01081 3.10577 -0.05820 -0.05431 3.06491 -2.89606 1.33186 -0.79419 0.26491 -1.79035 2.36678 -3.07611 0.08778 0.04558 -3.07371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000287 0.000034 0.009786 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.708069e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 12 12 12 13 13 14 14 15 15 15 16 16 18 18 18 5 11 11 17 5 7 10 19 8 20 8 9 12 13 9 21 22 14 23 24 11 15 25 26 27 28 16 29 17 18 30 31 32 17 33 34 35 36 1.525 1.4174 1.2411 1.2762 1.5565 1.5454 1.5567 1.1061 1.5118 1.1042 1.5275 1.5708 1.5751 1.5106 1.5414 1.1069 1.1059 1.379 1.1085 1.1073 1.5427 1.537 1.1126 1.1061 1.1005 1.1032 1.3613 1.0999 1.5024 1.5196 1.1031 1.1044 1.1036 1.4772 1.0957 1.1023 1.1072 1.1031 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0002|-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 = -0.0001|-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 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 5 5 5 5 7 7 10 1 1 1 4 4 8 8 8 8 9 9 12 4 4 4 9 9 21 5 5 6 6 6 6 7 7 23 4 4 4 11 11 15 1 1 2 6 6 6 26 26 27 6 6 16 8 8 17 10 10 10 30 30 31 13 13 17 3 3 14 14 14 14 34 34 35 1 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 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 11 7 10 19 10 19 19 4 8 20 8 20 20 9 12 13 12 13 13 9 21 22 21 22 22 6 14 14 7 23 24 23 24 24 11 15 25 15 25 25 2 10 10 26 27 28 27 28 28 16 29 29 17 18 18 30 31 32 31 32 32 17 33 33 14 16 16 34 35 36 35 36 36 108.0219 112.0888 100.7456 109.1098 113.5537 109.4634 111.5915 103.2836 111.487 105.2601 116.7611 109.3653 109.9307 109.18 109.9454 113.0067 110.1137 108.6469 105.8911 111.7124 110.2557 109.3625 109.5495 109.4462 106.3675 117.1508 119.6831 123.1058 112.5691 108.5502 108.6688 109.8625 109.9574 107.0667 102.4798 118.5582 107.8877 112.8801 105.6033 108.5705 121.8385 109.2172 128.9437 109.8378 111.7611 110.0312 109.1429 108.5256 107.4589 123.8768 115.5684 120.493 120.2133 124.4568 115.3205 111.6946 110.9201 109.7211 108.4269 107.3932 108.5683 121.3092 122.3387 116.3416 121.3214 121.008 117.6583 108.5149 111.8817 112.1097 106.9464 108.9981 108.2282 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 5 5 7 7 7 10 10 10 19 19 19 5 5 5 10 10 10 19 19 19 5 5 5 7 7 7 19 19 19 1 1 4 4 20 20 9 9 12 12 13 13 8 8 8 12 12 12 13 13 13 8 8 8 9 9 9 13 13 13 8 8 9 9 12 12 4 4 4 21 21 21 22 22 22 5 5 6 6 4 4 15 15 25 25 4 4 4 11 11 11 25 25 25 6 6 29 29 8 8 18 18 8 8 8 17 17 17 13 13 33 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 5 5 5 11 11 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 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 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 17 17 17 4 8 20 2 10 1 8 20 1 8 20 1 8 20 9 21 22 9 21 22 9 21 22 11 15 25 11 15 25 11 15 25 6 14 6 14 6 14 5 14 5 14 5 14 7 23 24 7 23 24 7 23 24 26 27 28 26 27 28 26 27 28 16 29 16 29 16 29 6 23 24 6 23 24 6 23 24 17 18 17 18 1 2 1 2 1 2 30 31 32 30 31 32 30 31 32 17 33 17 33 3 16 3 16 34 35 36 34 35 36 3 14 3 26.3818 152.5487 -88.2993 177.7698 -2.4804 82.3234 -40.3984 -165.9835 -38.7393 -161.4611 72.9538 -156.2652 81.0129 -44.5722 49.1096 -72.9544 170.4259 162.4639 40.4 -76.2197 -72.0983 165.8377 49.218 36.8032 161.8213 -74.3529 -83.2146 41.8034 165.6292 152.4914 -82.4905 41.3353 -77.7642 104.9726 40.5993 -136.6639 165.9008 -11.3624 -46.2381 130.9234 74.663 -108.1755 -167.2676 9.8939 55.3645 -66.4774 177.4097 -65.4338 172.7243 56.6113 179.0143 57.1723 -58.9406 -176.3729 -55.0826 64.2173 -56.0351 65.2553 -175.4448 61.2417 -177.4679 -58.168 -8.2585 174.5955 -129.5898 53.2642 112.1533 -64.9927 -58.6751 62.4199 -179.9884 63.7938 -175.1112 -57.5195 -179.9429 -58.8479 58.7438 172.6608 -6.1671 -4.4319 176.7402 -22.3038 157.4229 -150.9738 28.753 90.5531 -89.7202 -54.7713 66.3117 -173.7427 65.0124 -173.9046 -53.959 -178.2593 -57.1764 62.7693 1.1459 -177.6281 178.1581 -0.6159 177.8681 -3.3926 -3.201 175.5383 -166.0391 76.2021 -45.6013 15.0814 -102.6774 135.5192 -176.1648 5.0918 2.6793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 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2.416463 3.608715 6.097131 0.000000 1.525047 3.569648 4.923048 1.556501 0.000000 3.271448 5.231442 4.245359 3.062128 2.593536 0.000000 3.142626 4.158276 6.443328 1.545404 2.572946 2.588822 0.000000 2.510011 4.763954 3.658348 2.612880 1.511760 1.527547 2.978520 0.000000 3.788793 5.327699 5.446522 2.554728 2.953288 1.570846 1.541389 2.525397 0.000000 2.414201 2.515383 7.298594 1.556724 2.397839 4.353522 2.595071 3.803146 3.934383 0.000000 1.417411 1.241113 7.111125 2.416853 2.381669 4.247571 3.171704 3.673894 4.302165 1.542682 0.000000 3.168855 4.772717 5.141649 3.773416 3.246008 1.575085 3.126503 2.540826 2.578786 4.659574 4.097411 0.000000 4.669757 6.706625 3.628435 4.431447 3.908352 1.510564 3.891838 2.533553 2.503345 5.814577 5.737594 2.462851 0.000000 3.450777 5.769336 2.424747 3.764668 2.500348 2.556576 4.304743 1.378993 3.688223 4.885663 4.718506 3.540457 2.889027 0.000000 3.729203 3.011491 8.695600 2.659630 3.840474 5.362565 3.072595 5.122476 4.602491 1.537047 2.566364 5.532023 6.809247 6.303069 0.000000 5.244258 7.461370 2.398620 5.184387 4.387099 2.535241 4.963985 2.885356 3.649479 6.569065 6.460381 3.486696 1.361316 2.549467 7.727715 0.000000 4.785538 7.104533 1.276232 4.984436 3.886951 2.971081 5.207971 2.498781 4.193032 6.245553 6.084474 3.952837 2.474950 1.502385 7.585228 1.477220 0.000000 3.807977 5.972664 2.830756 4.354516 2.991165 3.981494 5.291553 2.565518 4.971618 5.171877 4.985180 4.828598 4.403103 1.519569 6.687116 3.903395 2.553238 0.000000 3.359137 4.557280 6.121468 1.106087 2.184805 3.579208 2.179640 3.038098 2.896790 2.216770 3.369153 4.596925 4.734431 3.948837 3.130422 5.349495 5.095222 4.414758 0.000000 2.105140 3.951188 4.896090 2.186758 1.104249 3.513649 3.507078 2.154738 3.893176 2.717951 2.819196 4.257098 4.654295 2.585474 4.237238 4.872117 4.069214 2.482890 2.417958 0.000000 2.941542 3.580222 6.923485 2.190449 2.932641 2.859968 1.106932 3.381691 2.177854 2.713649 2.838500 2.791012 4.228628 4.760630 3.016329 5.384172 5.671553 5.754206 3.089221 3.953377 0.000000 4.113785 4.767077 7.321957 2.178205 3.517561 3.539679 1.105910 3.987933 2.175761 2.972805 3.871037 4.107977 4.676314 5.256524 2.953700 5.774672 6.102556 6.201648 2.440481 4.320766 1.771517 0.000000 4.439954 6.077766 5.253198 2.821529 3.288098 2.191851 2.183041 2.803211 1.108486 4.331516 4.955670 3.528794 2.704299 3.700232 5.023769 3.594798 4.089466 4.905581 2.724894 4.005837 3.094984 2.505240 0.000000 4.620924 5.949241 6.104954 3.512641 3.986615 2.192530 2.183364 3.478061 1.107289 4.751412 5.054156 2.768766 2.720198 4.588792 5.176838 4.017911 4.861808 5.960289 3.878321 4.971633 2.499638 2.505418 1.781933 0.000000 2.880345 2.990828 7.415114 2.173739 2.715943 5.041511 3.516277 4.203116 4.722302 1.112565 2.130955 5.493699 6.437885 5.051366 2.165532 7.018178 6.487300 5.020085 2.420482 2.566445 3.784908 3.843491 4.938275 5.637476 0.000000 4.137457 5.459569 5.858743 4.453210 4.203527 2.210642 3.458190 3.497886 2.783311 5.344949 4.876959 1.106139 2.706958 4.485650 5.987618 3.895968 4.678747 5.853233 5.239265 5.255472 3.028872 4.251350 3.765245 2.513520 6.275238 0.000000 2.443660 3.727256 5.839189 3.364735 2.936305 2.231007 2.847811 2.774406 2.885360 3.922968 3.175026 1.100542 3.444804 3.926506 4.731856 4.429415 4.662606 4.998186 4.352361 3.967750 2.233321 3.842082 3.910979 3.189013 4.808346 1.798092 0.000000 3.483251 5.191572 4.731055 4.559527 3.700769 2.210985 4.141774 2.821783 3.537523 5.377626 4.609238 1.103237 2.682782 3.451882 6.380924 3.352849 3.688575 4.651548 5.365215 4.564520 3.815820 5.164834 4.366850 3.763802 6.105377 1.793360 1.776759 0.000000 5.447617 7.303096 4.533246 5.073272 4.780392 2.219388 4.227772 3.522396 2.760596 6.442204 6.398477 2.801463 1.099888 3.988135 7.256972 2.140676 3.478891 5.502754 5.388131 5.614090 4.477908 4.859203 3.008901 2.518195 7.170419 2.586979 3.830699 3.119633 0.000000 3.934240 3.219453 8.849026 2.921328 4.133360 5.134690 2.750633 5.207856 4.269155 2.198406 2.883588 5.128913 6.549351 6.502043 1.103135 7.608298 7.665292 7.105092 3.539943 4.765768 2.438598 2.529706 4.838898 4.631427 3.099996 5.403334 4.333271 6.056348 6.848319 0.000000 4.561969 4.069607 9.050293 2.993161 4.360760 5.845482 3.426889 5.598570 4.886400 2.189596 3.522332 6.242837 7.207378 6.719916 1.104361 8.096105 7.964658 7.071703 3.077217 4.640018 3.651964 3.014607 5.090815 5.457780 2.494264 6.661187 5.559318 7.141461 7.632911 1.790723 0.000000 4.127815 2.779434 9.451258 3.579735 4.530761 6.231444 4.081646 5.899831 5.607303 2.173745 2.767334 6.235286 7.714685 7.030841 1.103577 8.605198 8.378129 7.273662 4.086487 4.814482 3.857236 4.025595 6.083548 6.169108 2.512653 6.718545 5.323787 7.001158 8.189110 1.778374 1.792674 0.000000 6.325813 8.533682 2.623700 6.237105 5.478671 3.539886 5.936986 3.978916 4.533712 7.647671 7.548755 4.366230 2.156266 3.524484 8.775648 1.095691 2.195248 4.743352 6.345260 5.928737 6.356952 6.680199 4.395165 4.736258 8.094962 4.603001 5.376982 4.147062 2.505664 8.620434 9.112800 9.672260 0.000000 4.776398 6.939747 2.308076 5.429585 4.055083 4.684490 6.281409 3.422506 5.802029 6.268390 6.010303 5.480326 4.810602 2.141928 7.785433 4.023061 2.550781 1.102265 5.464490 3.581086 6.727866 7.201467 5.695232 6.723845 6.104784 6.466178 5.772279 5.128906 5.890716 8.183813 8.171572 8.360754 4.666066 0.000000 4.224229 6.254531 3.414756 4.266116 3.166795 4.454241 5.363882 3.024669 5.147422 5.078333 5.192514 5.503076 4.918312 2.188418 6.552652 4.460762 3.184628 1.107232 4.064581 2.418298 5.984341 6.138727 4.888080 6.196101 4.757258 6.494676 5.622734 5.497222 5.993669 7.084656 6.777298 7.163895 5.276909 1.775506 0.000000 3.269483 5.261886 3.727034 4.325692 2.858667 4.308481 5.376634 2.842949 5.314249 4.832020 4.410676 4.863281 4.980153 2.188094 6.368303 4.657038 3.392899 1.103109 4.565772 2.260663 5.676973 6.329642 5.427882 6.310815 4.626751 5.951495 4.817409 4.640745 6.063351 6.836419 6.866763 6.810307 5.556108 1.795408 1.790788 0.000000 0.8204456 0.2902045 0.2550380 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= 211 211 212 212 212 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9683 LenP2D= 32246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.65D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 212 212 212 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.598194005118 -806.556854439062 0.041339566056 -806.815758979749 -0.258904540688 -806.813536474160 0.002222505589 -806.960707488401 -0.147171014241 -806.995364911453 -0.034657423052 -806.997246094207 -0.001881182754 -806.998070993702 -0.000824899495 -806.998138279434 -0.000067285732 -806.998141609758 -0.000003330324 -806.998544259857 -0.000402650099 -806.998545009128 -0.000000749271 -806.998544756003 0.000000253125 -806.998545092790 -0.000000336787 -806.998545110055 -0.000000017264 -806.998545111329 -0.000000001274 -806.998545111894 -0.000000000566 -806.998545111943 -0.000000000049 -806.998545111954 -0.000000000011 -806.998545112 19 8.041450183062e+02 -4.660779041292e+03 1.659789664949e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.20929372e-01 -1.49385683e+00 1.44952346e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 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 0.005945818 0.010946379 -0.040624634 -0.019293463 0.007119297 -0.028574182 0.050309903 0.043596682 0.005680041 0.000256051 -0.009978508 0.014475542 0.030477910 -0.003353194 0.021217182 0.011084383 0.001323658 0.005139483 -0.001337524 0.000605476 -0.000582608 -0.016786090 -0.013583992 -0.000258977 -0.005749778 -0.004497253 0.004736891 -0.000579070 -0.009010467 0.004775828 -0.013888406 -0.000492684 0.014883783 -0.004565078 -0.000892073 -0.010390556 -0.017600414 -0.011949825 -0.003395903 0.012048893 0.008671842 -0.002976747 -0.009355576 0.001132580 -0.000054122 0.006350846 0.012807141 0.003447262 -0.033278244 -0.033212199 -0.003328997 -0.005126423 0.002774358 -0.003556448 0.003183286 0.001112261 0.005052013 0.004544313 0.005914870 0.003562563 -0.003415699 0.000117756 -0.006587598 -0.003547345 -0.002862695 0.003358660 0.004951931 0.001604004 0.004381716 0.002949213 -0.005099043 -0.003528828 -0.000357747 0.006604020 0.004840325 0.002229625 -0.006693809 0.000375662 -0.005332347 0.003629203 0.000772636 0.002690624 0.003012329 -0.001037961 -0.005117914 -0.008730007 -0.002500995 0.001210963 -0.004083060 -0.002775426 -0.000320344 -0.002756991 0.006049558 -0.004619878 0.002406001 -0.001152513 0.008578981 0.000781226 0.000509701 0.007920070 -0.001606462 0.000888255 0.002632016 0.004100380 0.006789159 -0.007093485 0.000542802 0.000390236 0.050309903 0.011686556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -807.015008871830 -807.015081282869 -0.000072411039 -807.015080392435 0.000000890434 -807.015209999530 -0.000129607095 -807.015210271481 -0.000000271951 -807.015210165221 0.000000106260 -807.015210543780 -0.000000378559 -807.015210554080 -0.000000010300 -807.015210554748 -0.000000000668 -807.015210554975 -0.000000000226 -807.015210555033 -0.000000000059 -807.015210555031 0.000000000002 -807.015210555 12 8.030173438437e+02 -4.623628164372e+03 1.641959589732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905428. IVT= 161614 IEndB= 161614 NGot= 2818572288 MDV= 2543775909 LenX= 2543775909 LenY= 2543728812 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 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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 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 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 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 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 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 1.13251 0.85912 0.95970 0.91037 1.00697 1.25270 1.12242 0.18996 0.44964 0.32820 1.13254 0.85912 0.98119 0.84401 1.17193 1.03351 1.16785 0.32741 0.36192 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0.71782 0.88073 0.90939 0.92851 0.16812 0.19645 0.22534 1.17441 0.81400 0.75422 0.56124 0.95145 0.89591 0.76514 0.14574 0.09260 0.23866 1.17458 0.81379 0.78732 0.38506 0.88581 0.90117 0.69846 0.07242 0.04953 0.17582 1.17415 0.81429 0.71983 0.73630 0.96181 0.86410 0.91763 0.27711 0.16335 0.20725 0.51535 0.22744 0.51971 0.21022 0.51421 0.26187 0.51372 0.25103 0.51255 0.26032 0.51371 0.27018 0.50929 0.22890 0.51088 0.27687 0.51052 0.22090 0.50905 0.24828 0.51436 0.24761 0.51173 0.25222 0.51046 0.27253 0.50679 0.24379 0.50983 0.23270 0.50273 0.20959 0.50694 0.26442 0.50908 0.24676 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 O O O 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 -0.211572 -0.192743 -0.235158 -0.151890 -0.359736 0.116876 -0.468953 0.503315 -0.486193 -0.213631 0.163974 -0.732879 -0.169754 -0.024105 -0.737898 -0.393351 0.056040 -0.835810 0.257208 0.270073 0.223916 0.235254 0.227139 0.216111 0.261803 0.212256 0.268582 0.242671 0.238035 0.236053 0.217014 0.249420 0.257469 0.287677 0.228634 0.244155 0.00000 -7.93174546e-01 -1.58842187e+00 1.49352971e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0160 -4.0374 3.7962 5.8971 -131.8795 -101.5820 -109.4414 -4.9164 -14.7847 6.3456 -17.5786 12.7190 4.8596 -4.9164 -14.7847 6.3456 -46.7249 3.0731 8.7213 5.9268 -60.1113 32.0011 16.4895 -1.5113 2.1470 -12.2646 -4609.7652 -1239.0924 -622.0199 -191.9815 -157.2092 -55.5098 -6.0752 0.4435 -13.8020 -924.9563 -837.3601 -322.3097 30.7508 -11.1798 14.5932 0 -807.0152106 4.892E-9 7.528E-5 -13.069247,9.4562495,3.6129976,-3.6552595,-10.9920862,4.7178101 C01 [X(C15H18O3)] -0.7931745 -1.5884219 1.4935297 @ 0.000194318 0.000089996 -0.000172056 0.000217232 -0.000007176 0.000194828 -0.000034305 -0.000043979 0.000018274 -0.000002028 0.000129462 -0.000051996 0.000047930 -0.000095580 0.000155944 0.000051129 0.000086884 -0.000025789 0.000027002 -0.000031879 0.000027682 -0.000035330 -0.000026342 0.000033711 -0.000032993 -0.000030518 0.000005591 0.000021379 0.000075178 -0.000155735 -0.000502681 -0.000132342 0.000028702 -0.000023755 -0.000038844 -0.000033144 -0.000059804 0.000000250 -0.000005899 0.000092399 0.000032256 0.000039202 0.000086951 0.000017342 0.000039288 0.000071403 -0.000019607 -0.000004607 -0.000090244 0.000027305 -0.000045234 0.000045678 -0.000068938 0.000032210 -0.000006943 -0.000044382 -0.000001778 -0.000026470 -0.000008566 -0.000040507 -0.000001435 -0.000009172 0.000040322 -0.000001873 0.000014724 -0.000007190 -0.000014281 -0.000009861 -0.000014613 -0.000006802 0.000021654 0.000024820 0.000013135 -0.000002994 0.000000051 -0.000004591 0.000023335 0.000010174 0.000030181 -0.000004147 -0.000002524 -0.000008871 -0.000015224 0.000002315 0.000016993 0.000027072 0.000003645 -0.000016354 0.000024414 -0.000003595 0.000002416 0.000012141 -0.000017831 -0.000010810 -0.000021474 0.000024310 -0.000038829 0.000004185 -0.000011592 -0.000037892 0.000023652 -0.000028257 0.000009271 -0.000007258 -0.000041124 0.000028873 0.000008435 -0.000017597 228.1586999999999 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005156 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C15H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9448.inp" -scrdir="/scratch/" chk=000005156-Freq.chk nprocshared=8 mem=31GB #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 000005156 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 16 16 16 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 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 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 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 (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| 0.000501 0.000092 0.031923 0.006898 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.731504e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1371.6360059678 216 504 216 66 66 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 36 36 36 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324960 0.000000 5.784820 8.103271 0.000000 2.416462 3.608715 6.097131 0.000000 1.525047 3.569649 4.923048 1.556501 0.000000 3.271447 5.231442 4.245359 3.062127 2.593535 0.000000 3.142626 4.158277 6.443329 1.545404 2.572946 2.588823 0.000000 2.510011 4.763954 3.658349 2.612880 1.511760 1.527547 2.978520 0.000000 3.788792 5.327699 5.446522 2.554727 2.953287 1.570846 1.541389 2.525397 0.000000 2.414201 2.515383 7.298595 1.556725 2.397840 4.353522 2.595071 3.803147 3.934383 0.000000 1.417412 1.241113 7.111126 2.416853 2.381670 4.247571 3.171704 3.673894 4.302165 1.542682 0.000000 3.168854 4.772717 5.141649 3.773416 3.246008 1.575085 3.126503 2.540826 2.578786 4.659574 4.097411 0.000000 4.669757 6.706625 3.628436 4.431447 3.908352 1.510565 3.891838 2.533554 2.503345 5.814578 5.737595 2.462851 0.000000 3.450776 5.769336 2.424747 3.764667 2.500348 2.556576 4.304743 1.378993 3.688222 4.885663 4.718506 3.540457 2.889027 0.000000 3.729203 3.011490 8.695601 2.659630 3.840474 5.362564 3.072595 5.122476 4.602491 1.537047 2.566364 5.532022 6.809247 6.303069 0.000000 5.244257 7.461370 2.398620 5.184386 4.387098 2.535241 4.963985 2.885356 3.649479 6.569065 6.460381 3.486695 1.361316 2.549467 7.727714 0.000000 4.785538 7.104534 1.276232 4.984436 3.886951 2.971082 5.207971 2.498781 4.193032 6.245554 6.084474 3.952837 2.474950 1.502386 7.585228 1.477220 0.000000 3.807977 5.972664 2.830757 4.354516 2.991164 3.981494 5.291554 2.565519 4.971618 5.171877 4.985181 4.828598 4.403104 1.519570 6.687116 3.903395 2.553239 0.000000 3.359136 4.557280 6.121468 1.106087 2.184804 3.579208 2.179640 3.038098 2.896790 2.216770 3.369153 4.596925 4.734431 3.948837 3.130422 5.349495 5.095223 4.414758 0.000000 2.105139 3.951188 4.896091 2.186758 1.104249 3.513649 3.507079 2.154738 3.893175 2.717952 2.819197 4.257098 4.654296 2.585474 4.237239 4.872117 4.069215 2.482890 2.417958 0.000000 2.941542 3.580222 6.923485 2.190449 2.932641 2.859968 1.106932 3.381691 2.177853 2.713649 2.838500 2.791012 4.228628 4.760630 3.016329 5.384171 5.671553 5.754206 3.089221 3.953377 0.000000 4.113784 4.767077 7.321957 2.178205 3.517561 3.539678 1.105909 3.987932 2.175761 2.972804 3.871036 4.107977 4.676314 5.256523 2.953700 5.774672 6.102556 6.201648 2.440480 4.320766 1.771516 0.000000 4.439954 6.077767 5.253198 2.821529 3.288098 2.191852 2.183041 2.803211 1.108486 4.331516 4.955670 3.528793 2.704298 3.700231 5.023770 3.594798 4.089466 4.905581 2.724894 4.005837 3.094983 2.505240 0.000000 4.620924 5.949241 6.104954 3.512641 3.986615 2.192531 2.183365 3.478061 1.107290 4.751413 5.054156 2.768766 2.720197 4.588792 5.176838 4.017911 4.861808 5.960289 3.878322 4.971633 2.499638 2.505419 1.781933 0.000000 2.880345 2.990828 7.415114 2.173739 2.715943 5.041510 3.516276 4.203116 4.722302 1.112565 2.130955 5.493699 6.437886 5.051366 2.165532 7.018177 6.487301 5.020085 2.420482 2.566446 3.784908 3.843490 4.938276 5.637476 0.000000 4.137456 5.459569 5.858744 4.453210 4.203527 2.210642 3.458191 3.497886 2.783311 5.344950 4.876959 1.106139 2.706958 4.485649 5.987618 3.895967 4.678747 5.853233 5.239265 5.255472 3.028871 4.251350 3.765244 2.513520 6.275237 0.000000 2.443660 3.727257 5.839189 3.364735 2.936306 2.231007 2.847811 2.774407 2.885360 3.922968 3.175027 1.100541 3.444804 3.926506 4.731857 4.429414 4.662607 4.998186 4.352361 3.967750 2.233322 3.842082 3.910979 3.189012 4.808346 1.798092 0.000000 3.483251 5.191573 4.731055 4.559526 3.700769 2.210984 4.141774 2.821783 3.537522 5.377626 4.609238 1.103237 2.682782 3.451882 6.380924 3.352848 3.688574 4.651548 5.365214 4.564520 3.815820 5.164834 4.366849 3.763802 6.105377 1.793360 1.776759 0.000000 5.447617 7.303097 4.533246 5.073272 4.780392 2.219389 4.227772 3.522396 2.760597 6.442204 6.398477 2.801463 1.099888 3.988135 7.256972 2.140675 3.478890 5.502755 5.388132 5.614090 4.477908 4.859203 3.008901 2.518196 7.170419 2.586979 3.830700 3.119632 0.000000 3.934239 3.219452 8.849026 2.921328 4.133360 5.134689 2.750633 5.207856 4.269155 2.198405 2.883587 5.128912 6.549351 6.502042 1.103135 7.608298 7.665292 7.105092 3.539943 4.765768 2.438597 2.529707 4.838898 4.631427 3.099996 5.403333 4.333271 6.056348 6.848319 0.000000 4.561969 4.069607 9.050293 2.993161 4.360760 5.845481 3.426888 5.598570 4.886399 2.189596 3.522332 6.242837 7.207378 6.719916 1.104361 8.096105 7.964658 7.071703 3.077216 4.640018 3.651964 3.014607 5.090815 5.457780 2.494264 6.661187 5.559318 7.141461 7.632911 1.790724 0.000000 4.127814 2.779434 9.451258 3.579734 4.530762 6.231443 4.081646 5.899831 5.607303 2.173744 2.767333 6.235286 7.714685 7.030841 1.103577 8.605197 8.378129 7.273662 4.086486 4.814482 3.857236 4.025595 6.083548 6.169108 2.512653 6.718545 5.323787 7.001158 8.189110 1.778374 1.792674 0.000000 6.325813 8.533682 2.623700 6.237105 5.478671 3.539886 5.936987 3.978915 4.533712 7.647671 7.548755 4.366229 2.156266 3.524484 8.775648 1.095691 2.195248 4.743353 6.345260 5.928737 6.356951 6.680198 4.395165 4.736257 8.094962 4.603000 5.376981 4.147061 2.505663 8.620434 9.112800 9.672260 0.000000 4.776397 6.939748 2.308076 5.429585 4.055083 4.684490 6.281409 3.422506 5.802029 6.268390 6.010303 5.480325 4.810602 2.141928 7.785433 4.023061 2.550781 1.102264 5.464490 3.581086 6.727866 7.201466 5.695232 6.723845 6.104785 6.466178 5.772278 5.128906 5.890716 8.183813 8.171572 8.360754 4.666065 0.000000 4.224228 6.254531 3.414756 4.266116 3.166795 4.454240 5.363882 3.024669 5.147422 5.078333 5.192514 5.503075 4.918312 2.188418 6.552652 4.460762 3.184629 1.107232 4.064581 2.418297 5.984341 6.138726 4.888080 6.196101 4.757258 6.494676 5.622734 5.497222 5.993669 7.084656 6.777298 7.163894 5.276910 1.775506 0.000000 3.269483 5.261886 3.727035 4.325692 2.858666 4.308481 5.376635 2.842949 5.314248 4.832021 4.410676 4.863281 4.980154 2.188094 6.368304 4.657038 3.392900 1.103109 4.565771 2.260663 5.676973 6.329642 5.427882 6.310815 4.626751 5.951495 4.817409 4.640746 6.063351 6.836419 6.866763 6.810307 5.556108 1.795408 1.790788 0.000000 C15H18O3 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 0 228.1586999999999 AuxInfo=1/0/N:15,18,12,7,16,9,13,10,14,4,17,8,5,11,6,3,2,1/CRV:5.3,7.3,9.3,11.3,12.3,14.3,16.1,17.1/rA:36OO1O1CCCCC3CCC3CC3C3CC3C3CHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;;s4;s5s6;s6s7;s4;s1s2s10;s6;s6;s8;s10;s13;s3s14s16;s14;s4;s5;s7;s7;s9;s9;s10;s12;s12;s12;s13;s15;s15;s15;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8204457 0.2902045 0.2550379 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= 10440 NPrTT= 53082 LenC2= 9683 LenP2D= 32246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.65D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 213 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -806.631499806542 -806.526224975924 0.105274830617 -806.819004317725 -0.292779341800 -806.801192010918 0.017812306807 -806.955216388541 -0.154024377623 -807.010733403087 -0.055517014547 -807.013374898398 -0.002641495311 -807.014879650873 -0.001504752475 -807.014992359211 -0.000112708337 -807.015001050422 -0.000008691211 -807.015223945026 -0.000222894604 -807.015224446915 -0.000000501889 -807.015224256491 0.000000190425 -807.015224570942 -0.000000314452 -807.015224614107 -0.000000043165 -807.015224616976 -0.000000002869 -807.015224617470 -0.000000000494 -807.015224617579 -0.000000000109 -807.015224617580 -0.000000000001 -807.015224618 19 8.030173496809e+02 -4.623628151687e+03 1.641959571421e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905788. IVT= 161974 IEndB= 161974 NGot= 4160749568 MDV= 3885952829 LenX= 3885952829 LenY= 3885905732 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 4160748988 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754395. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 4.79D+02 1.23D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 2.37D+02 2.37D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 5.00D-01 7.33D-02. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 4.12D-04 2.19D-03. 67 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 3.63D-08 2.00D-05. 6 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 2.89D-12 1.05D-07. 1 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 1.20D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.689 -15.823 157.624 -6.912 4.937 120.600 425.633 -83.618 298.160 -39.357 15.563 217.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2170S 2017-04-14T06:41:04.000+02:00 -18.81003 -18.76802 -18.74815 -10.03168 -9.98447 -9.97981 -9.94713 -9.94178 -9.93868 -9.93864 -9.93357 -9.93318 -9.92158 -9.91890 -9.91851 -9.90499 -9.90160 -9.89337 -1.00891 -0.94484 -0.93920 -0.80773 -0.77036 -0.73799 -0.72490 -0.68557 -0.67796 -0.63698 -0.61880 -0.61278 -0.57709 -0.55341 -0.53829 -0.52017 -0.49722 -0.47593 -0.45726 -0.44813 -0.43639 -0.42085 -0.40958 -0.40465 -0.40026 -0.38650 -0.38360 -0.37905 -0.37374 -0.36819 -0.36748 -0.36105 -0.34986 -0.34677 -0.34286 -0.33550 -0.32941 -0.32678 -0.32004 -0.30994 -0.30732 -0.29421 -0.29188 -0.25787 -0.24900 -0.23847 -0.22828 -0.20043 -0.10850 -0.05716 -0.05240 0.03466 0.05505 0.06402 0.06802 0.07721 0.08694 0.09229 0.09447 0.10909 0.11326 0.12215 0.12447 0.12589 0.13145 0.13229 0.14156 0.14612 0.14912 0.15556 0.15842 0.16023 0.16947 0.17487 0.17900 0.18360 0.18998 0.19148 0.19614 0.19981 0.20251 0.21787 0.22313 0.23187 0.24068 0.24219 0.24842 0.25959 0.26322 0.27076 0.28722 0.29574 0.30150 0.30382 0.30915 0.31774 0.33052 0.34488 0.35215 0.35524 0.36899 0.37338 0.37730 0.37834 0.38571 0.39269 0.39870 0.41155 0.41830 0.42386 0.42636 0.43473 0.44106 0.45037 0.45787 0.46641 0.48183 0.48310 0.49229 0.50252 0.51067 0.52182 0.54027 0.55322 0.56057 0.57022 0.59694 0.60364 0.63236 0.64382 0.65083 0.68420 0.71280 0.74171 0.74856 0.76767 0.77908 0.78724 0.81867 0.82231 0.84656 0.86476 0.87899 0.88258 0.90507 0.91000 0.92675 0.93042 0.95077 0.95703 0.97397 0.98718 1.00988 1.02110 1.03610 1.06387 1.07140 1.09274 1.11090 1.11921 1.12640 1.13014 1.14545 1.16495 1.16818 1.18273 1.19858 1.22478 1.23501 1.26599 1.27751 1.31063 1.35685 1.38768 1.45638 1.47669 1.53006 1.67204 1.70368 1.79891 22.33682 22.43190 22.50679 22.53061 22.56850 22.58282 22.59602 22.61736 22.63548 22.64064 22.66008 22.67253 22.69610 22.73597 22.79486 41.51198 41.55523 41.56212 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 O O O 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 -0.211575 -0.192751 -0.235126 -0.151464 -0.359936 0.117180 -0.469200 0.503463 -0.486342 -0.213757 0.164018 -0.732834 -0.169832 -0.024211 -0.737841 -0.393352 0.055942 -0.835791 0.257120 0.270087 0.223961 0.235284 0.227187 0.216101 0.261803 0.212217 0.268566 0.242657 0.238019 0.236055 0.217007 0.249414 0.257463 0.287684 0.228634 0.244149 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 O O O C C C C C C C C C C C C C C C -0.211575 -0.192751 -0.235126 0.105657 -0.089850 0.117180 -0.009956 0.503463 -0.043054 0.048046 0.164018 -0.009394 0.068187 -0.024211 -0.035365 -0.135888 0.055942 -0.075324 0.00000 -8.50996151e-01 1.47491787e+00 -1.57586684e+00 2.23688990e+02 -1.58232481e+01 1.57623704e+02 -6.91152971e+00 4.93707248e+00 1.20599970e+02 -6.3350 -0.0010 -0.0008 -0.0004 9.7991 15.3787 45.0359 68.7459 86.8552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9485 68.7455 86.8475 106.3436 130.4953 143.1386 180.1687 195.5171 201.3409 218.0186 239.3120 242.2574 272.8292 283.0944 313.7177 318.6681 354.4085 358.7609 421.0478 454.0484 473.4034 486.9848 493.4320 520.7597 575.4235 579.6613 647.0419 656.6111 684.8807 699.8148 721.0710 743.7091 762.7775 790.1132 822.9506 837.2141 854.9175 897.4988 920.1001 922.6799 956.0528 968.0569 996.5638 997.6994 1017.1803 1028.4953 1037.8754 1056.8722 1063.1977 1089.1742 1102.4212 1134.4591 1145.8475 1148.3319 1167.8439 1177.3079 1197.0857 1198.9715 1231.4538 1269.9345 1280.0431 1302.6234 1307.0344 1321.9294 1329.6155 1340.6709 1348.4702 1371.6654 1381.2940 1391.1877 1395.7811 1400.4529 1457.3892 1463.8867 1464.9524 1468.7065 1474.8630 1484.1803 1488.6886 1490.8875 1548.0925 1609.0664 1653.0333 1698.4885 2951.1467 2976.9924 2980.8899 2988.5945 2994.2467 2997.1242 3015.3819 3032.9452 3037.5258 3054.1438 3065.9087 3086.6659 3093.0679 3093.8926 3098.8630 3100.7967 3117.9990 3154.3638 5.6949 4.6045 3.9633 3.0605 1.2487 3.2262 1.7586 1.1492 2.0100 3.2019 2.6687 2.9776 2.9304 3.9379 2.1888 3.7430 3.7985 4.1196 3.4137 4.5794 3.0795 3.9532 4.0628 3.6112 5.7594 5.0526 5.0509 3.4696 3.8597 4.5459 2.9467 3.9258 4.4633 3.4173 2.5078 1.9782 3.4749 2.4588 2.0514 2.4029 2.1846 1.6797 1.6753 1.3359 2.0751 1.9658 1.5498 2.2046 2.1931 2.1271 2.0028 2.3618 1.8832 1.8861 1.9123 2.1382 1.9227 1.7979 1.5049 1.3130 1.3805 2.1512 1.5635 1.5693 1.4619 1.3831 1.7852 1.5948 2.0409 1.2702 1.2728 1.1986 1.0750 1.0582 1.0741 1.0845 1.0479 1.0572 1.0597 1.0639 8.8125 8.3288 7.6624 12.2518 1.0809 1.0597 1.0397 1.0377 1.0590 1.0386 1.0857 1.0876 1.0993 1.1015 1.0938 1.0984 1.1003 1.0882 1.0995 1.0995 1.0987 1.0969 0.0068 0.0128 0.0176 0.0204 0.0125 0.0389 0.0336 0.0259 0.0480 0.0897 0.0900 0.1030 0.1285 0.1859 0.1269 0.2239 0.2811 0.3124 0.3566 0.5562 0.4066 0.5524 0.5828 0.5770 1.1236 1.0003 1.2459 0.8814 1.0667 1.3117 0.9027 1.2793 1.5300 1.2569 1.0007 0.8170 1.4964 1.1669 1.0232 1.2053 1.1765 0.9274 0.9803 0.7835 1.2650 1.2252 0.9836 1.4508 1.4607 1.4868 1.4341 1.7909 1.4568 1.4654 1.5367 1.7462 1.6233 1.5228 1.3446 1.2477 1.3327 2.1507 1.5737 1.6157 1.5227 1.4647 1.9126 1.7679 2.2943 1.4484 1.4610 1.3850 1.3453 1.3361 1.3582 1.3783 1.3430 1.3721 1.3837 1.3933 12.4436 12.7051 12.3362 20.8246 5.5463 5.5334 5.4433 5.4608 5.5939 5.4970 5.8160 5.8944 5.9757 6.0535 6.0576 6.1660 6.2019 6.1369 6.2207 6.2286 6.2932 6.4302 2.9254 2.7803 1.9747 1.7336 1.9003 0.8123 0.6080 0.3420 3.2616 2.4331 0.8760 2.6286 1.3914 2.9612 1.5724 0.7150 3.2974 8.3310 0.9850 5.0247 0.6382 4.4989 5.6355 0.1128 11.7970 0.5602 0.4905 1.1155 2.2695 4.4861 3.2178 0.9576 7.0736 2.7170 40.4135 28.2738 87.0768 34.5921 4.9452 30.6512 9.1528 3.6699 21.9835 2.6223 103.3230 33.4273 4.0703 44.3568 31.0911 32.0900 41.1432 21.8426 9.3536 14.6148 40.3221 1.4539 23.0857 6.6015 5.4944 0.8785 3.3345 16.3861 4.5361 3.6165 5.4011 7.6053 0.8595 9.9634 16.8110 33.4791 12.1588 21.9871 3.9390 1.6206 43.4394 10.6110 6.9888 14.8238 19.9143 7.2026 171.9357 5.9041 62.3806 318.8536 13.1705 28.9304 18.0678 25.3463 12.7903 36.5947 4.8912 33.7726 13.8573 43.6035 13.3730 11.5521 17.8658 20.0466 22.8808 2.0401 10.5322 14.4118 8 8 8 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 0.06 -0.09 -0.12 0.09 -0.21 -0.02 -0.02 -0.06 0.29 -0.06 0.09 -0.02 -0.01 0.05 -0.13 0.01 0.04 -0.11 -0.04 0.07 0.05 -0.01 0.04 -0.10 -0.04 0.07 -0.03 -0.04 0.06 0.01 0.04 -0.09 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