Gaussian 09 GINC-KIMIK2103 CBGUSER 000119292 EM64L-G09RevD.01 25-Aug-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 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,18,19,14,17,12,15,13,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12095.inp" -scrdir="/scratch/" chk=000119292.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 000119292 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 11 33 16 34 4 5 6 8 9 7 12 11 13 10 18 15 16 14 17 11 19 14 23 15 24 25 26 20 20 27 21 28 22 29 30 22 31 32 1.3728 0.9715 1.3657 0.9725 1.4235 1.4205 1.4117 1.4163 1.4115 1.4383 1.4137 1.3976 1.4015 1.417 1.4183 1.3976 1.4025 1.3944 1.403 1.3988 1.406 1.3972 1.0871 1.3934 1.087 1.0882 1.0878 1.3925 1.3923 1.088 1.3974 1.087 1.3912 1.0883 1.0869 1.3856 1.0861 1.0857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 4 4 5 3 3 8 3 3 7 3 3 11 5 5 10 4 4 15 4 4 14 7 7 11 1 1 6 5 5 14 6 6 15 9 9 12 8 8 13 2 2 8 9 9 20 7 7 21 10 10 22 16 16 17 18 18 22 19 19 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 5 6 6 8 9 9 7 12 12 11 13 13 10 18 18 15 16 16 14 17 17 11 19 19 6 10 10 14 23 23 15 24 24 12 25 25 13 26 26 8 20 20 20 27 27 21 28 28 22 29 29 17 30 30 22 31 31 21 32 32 109.0974 109.3446 120.9929 118.8315 120.1757 120.5102 120.2113 119.2785 119.4993 116.786 123.7148 119.6493 119.9426 120.4081 119.1359 124.2358 116.6284 119.2726 119.737 120.9904 118.9752 119.8412 121.1836 120.003 120.5754 119.4216 119.0615 119.4017 121.5369 122.3709 121.17 116.4591 120.9299 122.4842 116.5769 120.6637 120.6984 118.6379 120.5133 121.3307 118.1556 121.5497 117.8834 120.567 120.5562 120.6142 118.8295 122.2384 121.1597 116.6019 121.102 121.4914 117.4067 120.0201 120.9126 119.0673 119.9392 119.928 120.1328 119.5166 120.2142 120.2691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 13 13 3 3 11 11 5 5 18 18 5 5 10 10 4 4 16 16 4 4 15 15 4 4 17 17 4 4 14 14 7 7 19 19 7 7 11 11 5 5 23 23 6 6 24 24 2 2 8 8 9 9 27 27 7 7 28 28 10 10 29 29 18 18 31 31 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 11 11 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 10 8 20 8 9 8 9 7 12 7 12 11 13 11 13 15 16 15 16 14 17 14 17 10 18 10 18 14 23 14 23 1 10 1 10 15 24 15 24 11 19 11 19 21 28 21 28 13 26 13 26 2 20 2 20 12 25 12 25 20 27 20 27 1 6 1 6 22 29 22 29 9 25 9 25 8 26 8 26 17 30 17 30 16 30 16 30 22 31 22 31 21 32 21 32 19 32 19 32 -42.7137 137.3098 -179.9945 -0.0185 179.9906 -0.0095 0.0045 -179.9955 -179.9952 0.0046 -0.0093 179.9905 -179.9951 0.0003 0.0188 -179.9859 -0.0047 179.9954 179.9953 -0.0046 0.0047 179.9999 -179.9954 -0.0001 0.0 179.99 -179.9998 -0.0098 0.005 179.9951 -179.9953 -0.0052 -179.9952 -0.0192 0.0094 179.9855 -0.0049 178.8678 179.9904 -1.1369 -0.0001 179.9951 -179.9909 0.0044 -179.9897 0.0094 0.0005 179.9996 0.0001 -179.7644 180.0 0.2355 179.98 0.0047 -0.0198 -179.9952 0.0048 179.9939 -179.9905 -0.0014 0.0048 179.9999 179.9999 -0.0049 179.9858 0.0098 -0.0095 -179.9855 -0.0049 179.9984 179.9904 -0.0063 -0.0098 -179.9992 179.9996 0.0103 0.0048 179.7765 -178.932 0.8398 -179.9763 0.0237 0.0 180.0 -0.0047 179.9953 180.0 0.0 -0.0051 -179.9983 179.9957 0.0025 0.0002 -179.9984 179.997 -0.0016 0.0047 -179.9967 179.9979 -0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10869 LenP2D= 35944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.53D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00993 0.01803 0.01812 0.01866 0.01908 0.01928 0.01939 0.01971 0.01989 0.01997 0.02023 0.02029 0.02050 0.02067 0.02071 0.02090 0.02102 0.02107 0.02115 0.02119 0.02126 0.02131 0.02145 0.02152 0.02155 0.02189 0.02193 0.02208 0.02246 0.02408 0.13101 0.15956 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16044 0.16083 0.16141 0.16504 0.22001 0.22421 0.22513 0.22664 0.22764 0.24198 0.24518 0.24574 0.24797 0.24831 0.24996 0.25017 0.25336 0.25625 0.29337 0.33818 0.35021 0.35037 0.35047 0.35077 0.35139 0.35158 0.35214 0.35246 0.35289 0.35390 0.36980 0.38051 0.39057 0.39881 0.39966 0.40767 0.41385 0.42223 0.42821 0.43498 0.43906 0.44564 0.44839 0.45155 0.45302 0.45423 0.45578 0.45946 0.46114 0.46634 0.47180 0.48294 0.50032 0.51306 0.52661 0.53173 0.54491 RFO step: Lambda=-3.55962571D-08. 1 2 0.00021786 0.00000005 0.00000072 0.00000072 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.65443 1.86735 2.66053 1.86843 2.72864 2.71209 2.74874 2.72499 2.72718 2.74820 2.72397 2.67130 2.73915 2.73345 2.70880 2.73062 2.68487 2.71790 2.69200 2.70984 2.70942 2.61914 2.06581 2.60719 2.07649 2.07130 2.06541 2.67657 2.65307 2.07036 2.64158 2.06670 2.63599 2.06505 2.07455 2.69929 2.07042 2.06983 1.94607 1.93332 2.09621 2.07860 2.10837 2.09916 2.09409 2.08994 2.08328 2.06716 2.13275 2.07301 2.07407 2.13611 2.08900 2.14335 2.05083 2.08447 2.07524 2.12347 2.07235 2.07982 2.13101 2.08321 2.09607 2.10390 2.14724 2.00645 2.12949 2.12559 2.08641 2.07118 2.12592 2.10320 2.05406 2.11097 2.07236 2.09986 2.10414 2.06450 2.11455 2.03787 2.12927 2.11604 2.11290 2.07941 2.09087 2.12267 2.09041 2.07010 2.10570 2.06499 2.11250 2.09243 2.09441 2.09634 2.10007 2.09184 2.09128 2.09103 2.09887 2.09329 0.00013 -3.14137 -3.13963 0.00223 3.14141 0.00000 0.00010 -3.14131 -3.14141 0.00025 -0.00010 3.14155 3.14117 -0.00045 -0.00014 3.14143 0.00034 -3.14143 -3.14143 -0.00002 -0.00023 3.14135 3.14154 -0.00007 0.00047 3.14155 -3.14118 -0.00010 -0.00028 3.14135 3.14138 -0.00018 -3.14149 0.00000 0.00013 -3.14156 0.00036 -3.14094 -3.14126 0.00063 -0.00061 3.14122 3.14147 0.00011 -3.14119 0.00033 -0.00010 3.14142 -0.00045 3.14116 3.14133 -0.00025 -3.14129 0.00004 0.00012 3.14145 0.00020 -3.14148 -3.14137 0.00013 0.00013 -3.14146 -3.14148 0.00011 -3.14132 0.00037 0.00004 -3.14146 -0.00005 3.14139 -3.14141 0.00003 0.00005 -3.14145 -3.14157 0.00011 0.00009 -3.14151 3.14140 -0.00020 3.14135 -0.00032 0.00003 3.14155 -0.00011 3.14155 3.14148 -0.00004 0.00001 -3.14155 -3.14151 0.00011 -0.00003 3.14158 -3.14147 0.00014 0.00005 -3.14156 -3.14157 0.00000 0.00005 -0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00008 0.00005 0.00028 0.00003 0.00026 0.00000 0.00007 0.00001 0.00008 0.00015 0.00003 -0.00007 -0.00019 -0.00008 -0.00007 0.00015 0.00016 0.00006 -0.00003 0.00008 -0.00001 -0.00004 0.00005 -0.00006 0.00003 -0.00014 -0.00015 -0.00014 -0.00015 0.00000 0.00003 0.00001 0.00004 -0.00004 -0.00025 0.00009 -0.00013 0.00011 0.00013 -0.00002 0.00000 0.00004 0.00005 -0.00004 -0.00003 -0.00003 0.00006 -0.00010 -0.00001 0.00002 0.00004 -0.00007 -0.00005 0.00004 0.00003 0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00006 0.00003 -0.00005 0.00001 -0.00007 -0.00007 0.00000 -0.00004 0.00003 0.00015 0.00000 0.00010 -0.00001 0.00003 -0.00005 -0.00001 -0.00007 -0.00004 -0.00004 0.00004 -0.00007 0.00004 -0.00004 0.00003 0.00005 -0.00005 0.00003 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00004 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00014 -0.00011 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00005 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00004 -0.00003 -0.00005 0.00008 0.00001 -0.00005 0.00004 -0.00002 0.00003 -0.00001 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00004 0.00004 0.00000 0.00002 0.00005 -0.00007 0.00001 0.00007 -0.00008 0.00024 -0.00001 -0.00058 -0.00066 0.00025 0.00020 -0.00011 -0.00016 -0.00006 -0.00032 0.00030 0.00004 0.00021 0.00022 -0.00015 -0.00014 -0.00008 -0.00003 -0.00003 0.00002 0.00004 0.00002 -0.00001 -0.00003 -0.00044 0.00012 -0.00017 0.00039 0.00021 0.00022 -0.00005 -0.00005 -0.00011 0.00015 -0.00012 0.00014 -0.00015 -0.00020 -0.00014 -0.00019 0.00044 0.00025 -0.00009 -0.00028 -0.00026 -0.00029 0.00029 0.00026 0.00016 0.00009 0.00011 0.00004 -0.00005 0.00003 0.00000 0.00008 -0.00015 -0.00011 -0.00013 -0.00009 -0.00001 0.00004 -0.00003 0.00002 -0.00006 -0.00030 0.00014 -0.00010 0.00009 0.00013 -0.00010 -0.00006 0.00003 -0.00002 0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00008 0.00002 0.00004 -0.00006 -0.00004 0.00005 0.00003 0.00001 -0.00001 -0.00010 -0.00010 -0.00007 -0.00008 0.00010 -0.00004 0.00006 -0.00008 -0.00010 0.00004 -0.00010 0.00004 2.65459 1.86735 2.66064 1.86843 2.72867 2.71204 2.74873 2.72492 2.72714 2.74816 2.72401 2.67123 2.73919 2.73341 2.70883 2.73068 2.68483 2.71793 2.69197 2.70984 2.70944 2.61911 2.06581 2.60715 2.07650 2.07130 2.06540 2.67655 2.65310 2.07035 2.64155 2.06670 2.63597 2.06503 2.07453 2.69931 2.07042 2.06982 1.94593 1.93320 2.09622 2.07859 2.10838 2.09917 2.09408 2.08994 2.08330 2.06717 2.13272 2.07296 2.07407 2.13615 2.08900 2.14334 2.05085 2.08450 2.07524 2.12345 2.07236 2.07984 2.13098 2.08319 2.09608 2.10392 2.14723 2.00641 2.12954 2.12558 2.08637 2.07124 2.12594 2.10314 2.05411 2.11097 2.07232 2.09989 2.10410 2.06445 2.11463 2.03788 2.12922 2.11608 2.11288 2.07944 2.09086 2.12264 2.09041 2.07013 2.10567 2.06498 2.11254 2.09239 2.09445 2.09634 2.10009 2.09189 2.09121 2.09104 2.09893 2.09321 0.00036 -3.14138 -3.14021 0.00157 -3.14152 0.00020 -0.00001 -3.14147 -3.14147 -0.00008 0.00020 3.14159 3.14138 -0.00023 -0.00029 3.14129 0.00026 -3.14146 -3.14146 0.00000 -0.00019 3.14137 3.14154 -0.00009 0.00003 -3.14152 -3.14135 0.00028 -0.00006 3.14157 3.14133 -0.00023 3.14159 0.00015 0.00001 -3.14143 0.00021 -3.14115 -3.14140 0.00043 -0.00017 3.14147 3.14138 -0.00017 -3.14144 0.00005 0.00019 -3.14150 -0.00029 3.14124 3.14144 -0.00022 -3.14135 0.00006 0.00012 3.14152 0.00005 -3.14159 -3.14150 0.00004 0.00012 -3.14142 -3.14151 0.00013 -3.14137 0.00007 0.00018 -3.14156 0.00004 3.14152 -3.14151 -0.00003 0.00008 -3.14147 -3.14155 0.00009 0.00005 -3.14148 3.14141 -0.00012 3.14137 -0.00028 -0.00003 3.14151 -0.00006 3.14158 3.14149 -0.00006 -0.00009 3.14153 -3.14158 0.00004 0.00007 3.14154 -3.14141 0.00006 -0.00005 -3.14152 3.14152 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.001671 0.000218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.140032e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 13 13 14 15 16 17 17 18 18 19 19 20 21 21 22 11 33 16 34 4 5 6 8 9 7 12 11 13 10 18 15 16 14 17 11 19 14 23 15 24 25 26 20 20 27 21 28 22 29 30 22 31 32 1.4047 0.9882 1.4079 0.9887 1.4439 1.4352 1.4546 1.442 1.4432 1.4543 1.4415 1.4136 1.4495 1.4465 1.4334 1.445 1.4208 1.4382 1.4245 1.434 1.4338 1.386 1.0932 1.3797 1.0988 1.0961 1.093 1.4164 1.4039 1.0956 1.3979 1.0937 1.3949 1.0928 1.0978 1.4284 1.0956 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 4 4 5 3 3 8 3 3 7 3 3 11 5 5 10 4 4 15 4 4 14 7 7 11 1 1 6 5 5 14 6 6 15 9 9 12 8 8 13 2 2 8 9 9 20 7 7 21 10 10 22 16 16 17 18 18 22 19 19 21 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 33 34 5 6 6 8 9 9 7 12 12 11 13 13 10 18 18 15 16 16 14 17 17 11 19 19 6 10 10 14 23 23 15 24 24 12 25 25 13 26 26 8 20 20 20 27 27 21 28 28 22 29 29 17 30 30 22 31 31 21 32 32 111.5017 110.7708 120.1041 119.0952 120.8007 120.2731 119.9822 119.7446 119.3634 118.4393 122.1973 118.7745 118.8356 122.3899 119.691 122.8051 117.5039 119.4313 118.9027 121.6659 118.7372 119.1647 122.0981 119.3593 120.0959 120.5448 123.0276 114.9614 122.011 121.7874 119.5426 118.67 121.8065 120.5047 117.6888 120.9497 118.7374 120.3129 120.5582 118.2872 121.1546 116.7616 121.9984 121.24 121.0603 119.1415 119.7982 121.6201 119.7717 118.6082 120.6478 118.315 121.0372 119.8876 120.0009 120.1115 120.325 119.8536 119.8213 119.8073 120.2562 119.9365 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 34 34 5 5 6 6 4 4 6 6 4 4 5 5 3 3 9 9 3 3 8 8 3 3 12 12 3 3 7 7 3 3 13 13 3 3 11 11 5 5 18 18 5 5 10 10 4 4 16 16 4 4 15 15 4 4 17 17 4 4 14 14 7 7 19 19 7 7 11 11 5 5 23 23 6 6 24 24 2 2 8 8 9 9 27 27 7 7 28 28 10 10 29 29 18 18 31 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 11 11 16 16 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 11 11 11 11 13 13 13 13 10 10 10 10 18 18 18 18 15 15 15 15 16 16 16 16 14 14 14 14 17 17 17 17 11 11 11 11 19 19 19 19 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 10 8 20 8 9 8 9 7 12 7 12 11 13 11 13 15 16 15 16 14 17 14 17 10 18 10 18 14 23 14 23 1 10 1 10 15 24 15 24 11 19 11 19 21 28 21 28 13 26 13 26 2 20 2 20 12 25 12 25 20 27 20 27 1 6 1 6 22 29 22 29 9 25 9 25 8 26 8 26 17 30 17 30 16 30 16 30 22 31 22 31 21 32 21 32 19 32 19 0.0073 -179.9872 -179.8873 0.1278 -180.0102 0.0001 0.0059 -179.9838 -179.9894 0.0141 -0.0058 179.9977 179.9758 -0.0256 -0.0079 179.9907 0.0196 -179.9906 -179.9907 -0.0009 -0.013 179.9859 179.9972 -0.0039 0.0272 -180.0023 -179.9765 -0.006 -0.0158 179.986 179.9878 -0.0104 180.006 0.0002 0.0074 -179.9984 0.0204 -179.9627 -179.9811 0.0358 -0.0347 179.9786 179.9932 0.0066 -179.9766 0.0191 -0.0056 -180.0098 -0.0256 179.9749 179.9849 -0.0146 -179.9829 0.002 0.0066 179.9916 0.0117 -179.9937 -179.9871 0.0074 0.0077 -179.9924 -179.9935 0.0064 -179.9842 0.0212 0.0024 -179.9922 -0.003 179.9885 -179.9895 0.002 0.0028 -179.9917 -179.999 0.0065 0.0054 -179.9951 179.989 -0.0115 179.9858 -0.0183 0.0016 179.9975 -0.0066 179.9975 179.9935 -0.0024 0.0009 180.0024 -179.995 0.0066 -0.0019 179.9995 -179.9931 0.0082 0.003 -179.9983 180.0014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.21279999999985 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0.74937 0.39249 0.93238 0.93877 0.81517 -0.08273 -0.34843 0.22602 1.17427 0.81370 0.75126 0.43970 0.92780 0.92348 0.78559 -0.09453 -0.19601 0.21236 1.17418 0.81376 0.75298 0.37445 0.91741 0.94373 0.82038 -0.16070 -0.14400 0.22249 1.17422 0.81375 0.75721 0.37182 0.93913 0.93639 0.79405 -0.12541 -0.41962 0.19677 1.17422 0.81368 0.75372 0.42034 0.93923 0.93052 0.80093 -0.06038 -0.29997 0.21910 1.17428 0.81367 0.76361 0.33903 0.96255 0.78965 0.82999 0.42921 0.03543 0.21836 1.17431 0.81394 0.74611 0.56626 0.93843 0.93301 0.76487 0.20054 0.10954 0.25010 1.17429 0.81395 0.74419 0.56119 0.93357 0.93853 0.77567 0.17204 0.13992 0.26594 1.17432 0.81392 0.74743 0.56498 0.93212 0.94039 0.76737 0.19810 0.15807 0.25438 1.17432 0.81394 0.74858 0.57045 0.94570 0.94050 0.75077 0.17368 0.14244 0.23285 1.17432 0.81379 0.77145 0.30761 0.89143 0.86471 0.82012 -0.05684 0.06606 0.19591 1.17433 0.81395 0.75089 0.54680 0.92728 0.94421 0.76203 0.11306 0.20854 0.24359 1.17433 0.81397 0.74996 0.54423 0.92407 0.94359 0.76291 0.03276 0.20066 0.24688 1.17432 0.81395 0.75215 0.54766 0.92123 0.96418 0.75071 0.06479 0.21486 0.23615 1.17427 0.81404 0.74231 0.55798 0.93459 0.92054 0.80945 0.19742 0.06559 0.27853 1.17436 0.81405 0.75480 0.51536 0.93511 0.93827 0.75705 0.07737 0.05142 0.24439 1.17436 0.81408 0.75368 0.52304 0.94940 0.92877 0.75681 0.15293 -0.04781 0.24268 0.52251 0.24263 0.52185 0.25249 0.52026 0.23717 0.51692 0.21152 0.51967 0.23476 0.52248 0.24239 0.51639 0.19810 0.51909 0.26001 0.52061 0.24625 0.52120 0.23911 0.48963 0.14611 0.49110 0.14394 2.4546 0.9850 -1.0571 2.8483 -97.5788 -112.0675 -132.4515 1.2860 1.7161 4.2319 16.4538 1.9651 -18.4189 1.2860 1.7161 4.2319 113.9192 3.7621 0.6987 -5.6164 35.4591 -1.2188 2.1491 -7.7225 -14.9659 -6.6937 -4894.6564 -1888.3246 -145.4720 2.9248 -0.1980 11.1692 51.9394 -0.7295 -1.4321 -1399.0776 -1195.2114 -409.3884 7.6601 23.9164 5.1558 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,14,17,12,15,13,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148148 0.000000 3.782357 4.911483 0.000000 4.974529 3.730884 1.443936 0.000000 4.272134 6.196737 1.435179 2.494697 0.000000 2.477059 5.101193 1.454568 2.498663 2.512648 0.000000 3.729261 7.405693 2.494303 3.819000 1.454286 2.893156 0.000000 5.202135 2.408765 2.502729 1.442004 3.813301 2.878298 4.996988 0.000000 6.259047 4.252061 2.500076 1.443161 2.884987 3.821857 4.339225 2.495405 0.000000 2.393630 7.525591 2.874501 4.318330 2.508221 2.490696 1.446482 5.186376 5.202539 0.000000 1.404666 6.486017 2.468507 3.781967 2.869915 1.413589 2.486473 4.291788 4.968469 1.433983 0.000000 5.713468 6.486798 2.471425 2.845940 1.441461 3.814636 2.535098 4.287901 2.457615 3.843052 4.310645 0.000000 2.956017 4.193036 2.500110 2.855800 3.821819 1.449495 4.342271 2.453279 4.298801 3.828421 2.508877 4.970637 0.000000 6.538526 5.689756 2.856260 2.479348 2.470542 4.310761 3.805736 3.799840 1.438250 4.978658 5.150830 1.385987 5.159926 0.000000 4.335366 2.813417 2.879984 2.493010 4.315162 2.472351 5.184819 1.444983 3.812269 4.963046 3.769125 5.160462 1.379663 4.972282 0.000000 6.599019 1.407894 3.790055 2.465441 4.960105 4.298964 6.258070 1.420773 2.844715 6.570164 5.712352 5.121233 3.756637 4.282758 2.502414 0.000000 7.447473 3.742322 3.794324 2.473005 4.309389 4.971559 5.763541 2.852812 1.424543 6.587803 6.230792 3.767571 5.132946 2.505051 4.297762 2.441094 0.000000 4.854524 8.710167 3.826507 5.029206 2.535450 4.325203 1.433435 6.309147 5.262391 2.462135 3.776405 2.998996 5.774641 4.384913 6.598794 7.494525 6.662391 0.000000 2.755688 8.887701 4.308250 5.752037 3.820583 3.794886 2.495575 6.584008 6.606334 1.433761 2.490328 5.030092 4.999039 6.268473 6.238682 7.980714 8.003680 2.827581 0.000000 7.596748 2.470149 4.296678 2.852759 5.163835 5.167018 6.582073 2.472252 2.462544 7.171075 6.543910 4.920146 4.925532 3.787857 3.801142 1.416378 1.403944 7.649247 8.604754 0.000000 5.026788 9.876263 4.965569 6.272336 3.814251 5.160076 2.471805 7.467852 6.623790 2.835825 4.269809 4.396741 6.580308 5.782574 7.573216 8.723720 8.034137 1.397863 2.442740 8.974003 0.000000 4.150480 9.958390 5.164161 6.581475 4.324610 4.948025 2.870625 7.589504 7.208986 2.457731 3.766570 5.253303 6.254275 6.603581 7.420214 8.941495 8.632875 2.451665 1.394908 9.403444 1.428404 0.000000 6.334225 7.560802 3.463259 3.939056 2.196995 4.703020 2.769520 5.380971 3.439589 4.206036 4.963376 1.093181 5.953046 2.137713 6.229946 6.183558 4.640498 2.667085 5.172896 5.883560 4.007447 5.099810 0.000000 2.660168 4.808703 3.502894 3.954358 4.724329 2.219337 5.005960 3.436061 5.397172 4.205160 2.775505 5.964916 1.098832 6.238300 2.125981 4.626479 6.196702 6.409321 5.148786 5.887507 7.037582 6.496488 6.902195 0.000000 7.616486 6.311293 3.952340 3.468158 3.463721 5.406821 4.691070 4.678471 2.187661 5.956506 6.222188 2.157746 6.226166 1.096085 5.944787 4.916381 2.733270 5.034802 7.184112 4.131793 6.417133 7.380978 2.463708 7.311848 0.000000 5.003494 2.445236 3.972725 3.472469 5.407888 3.469244 6.255307 2.186187 4.678298 5.942641 4.664214 6.220263 2.158310 5.934693 1.092969 2.720010 4.915575 7.676056 7.154314 4.131889 8.616010 8.388788 7.298016 2.455992 6.854520 0.000000 8.409428 4.633376 4.675409 3.463857 4.946112 5.946915 6.382669 3.948396 2.179372 7.354468 7.141702 4.114653 6.203728 2.734831 5.393349 3.433879 1.095586 7.106777 8.739045 2.167976 8.502004 9.240778 4.799465 7.276235 2.504610 5.993964 0.000000 5.846124 8.915663 4.201138 5.184794 2.777842 4.989342 2.192636 6.566155 5.111803 3.460699 4.671224 2.672059 6.416955 3.999557 7.071597 7.616789 6.439403 1.093650 3.920908 7.567383 2.148045 3.434194 1.977686 7.163345 4.441253 8.163856 6.722520 0.000000 2.366732 9.170631 4.918671 6.337132 4.682406 4.105634 3.473931 6.980435 7.339433 2.176267 2.694713 5.980926 5.081846 7.152770 6.414442 8.399564 8.698534 3.920198 1.092777 9.164868 3.442984 2.170667 6.209560 4.994321 8.116188 7.222403 9.506216 5.013622 0.000000 8.643715 2.722223 5.394481 3.950557 6.235256 6.236698 7.663536 3.462785 3.455872 8.268861 7.623954 5.896040 5.897087 4.675494 4.683403 2.183173 2.173173 8.697714 9.702527 1.097804 10.036914 10.494266 6.806657 6.803945 4.834945 4.828238 2.499144 8.562790 10.256339 0.000000 6.092597 10.847646 5.942061 7.187471 4.696409 6.231287 3.460413 8.440678 7.395669 3.931444 5.365427 5.041499 7.660233 6.411556 8.620479 9.651702 8.777831 2.163134 3.432269 9.803620 1.095620 2.190262 4.444367 8.132587 6.907467 9.674172 9.146054 2.466926 4.347728 10.843434 0.000000 4.787965 10.978152 6.232586 7.658613 5.419912 5.919119 3.965882 8.628894 8.304261 3.452614 4.652427 6.323757 7.161151 7.683455 8.381364 9.995995 9.728093 3.440057 2.164517 10.488623 2.191248 1.095306 6.107074 7.294165 8.435774 9.314088 10.332236 4.330111 2.510246 11.581028 2.519855 0.000000 0.988157 6.626666 3.991009 4.972419 4.764287 2.551203 4.469771 4.919521 6.352486 3.248425 1.991745 6.182402 2.500067 6.838617 3.840332 6.255024 7.415506 5.698217 3.741832 7.380447 5.973740 5.136733 6.917285 1.894360 7.933232 4.339613 8.435324 6.640838 3.317477 8.380287 7.049698 5.769096 0.000000 8.129458 0.988733 5.729196 4.448452 6.942460 6.035922 8.215784 3.249806 4.713616 8.425150 7.432955 7.077427 5.176256 6.137151 3.797377 1.986724 3.918520 9.474841 9.806040 2.524275 10.686346 10.838709 8.122458 5.794429 6.618833 3.406306 4.637298 9.601248 10.123861 2.351005 11.628605 11.873612 7.615364 0.000000 0.6278361 0.2041211 0.1540399 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= 236 236 236 236 237 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10827 LenP2D= 35673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.18D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.310229390187 -918.416551028972 -0.106321638785 -918.554550181512 -0.137999152540 -918.530623138352 0.023927043159 -918.590700915551 -0.060077777198 -918.602470568507 -0.011769652956 -918.603187788545 -0.000717220038 -918.603406996335 -0.000219207790 -918.603425000547 -0.000018004212 -918.603425274294 -0.000000273747 -918.603171849220 0.000253425073 -918.603172143873 -0.000000294653 -918.603171982599 0.000000161273 -918.603172203231 -0.000000220632 -918.603172217265 -0.000000014034 -918.603172219296 -0.000000002032 -918.603172219406 -0.000000000109 -918.603172219418 -0.000000000013 -918.603172219400 0.000000000018 -918.603172219 19 9.156071040703e+02 -5.413813476686e+03 1.942553348866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.65730739e-01 3.87540328e-01 -4.15888679e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.024754704 -0.015322467 0.003875665 0.000348676 -0.033849137 -0.000098105 0.003863772 0.011470092 -0.000915875 -0.004910656 -0.000954938 -0.000064914 0.001107074 0.000743112 0.000511171 -0.017788855 -0.004494895 0.001280362 0.000010038 0.013746995 0.000467114 0.012408516 0.001408386 0.000025107 0.011229706 0.002949638 0.000003108 -0.008284183 -0.010385102 0.003971912 0.017805264 0.006322018 -0.002705848 0.011362000 0.021805760 -0.000169011 0.039211550 -0.016975989 -0.000595350 -0.034976374 0.017190591 0.000012576 -0.024477585 -0.036166191 -0.000823923 -0.000044675 0.015982634 0.000101915 0.015097151 0.003742141 -0.000018894 -0.004599108 0.011512435 -0.000131946 -0.026089873 -0.005756736 -0.000330875 -0.000350823 0.018609271 -0.000055404 0.009962977 0.026067306 0.000094329 -0.006256719 -0.025185453 -0.000172754 -0.006070576 0.001912401 0.000032793 -0.003915466 -0.004593000 0.001874335 0.003334855 0.004171315 0.000002383 0.005886773 -0.000039635 0.000195303 -0.000940230 0.005511298 0.000040723 0.004949220 0.004622592 0.000029531 0.005497328 -0.004957355 0.000144283 0.008206873 0.000237005 0.000017358 -0.003538591 0.005477127 0.000024825 -0.006128230 -0.002594472 -0.000013936 0.008199837 -0.014022173 -0.006659777 0.014645039 0.001815427 0.000051820 0.039211550 0.011519214 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -918.627851880432 -918.627868027066 -0.000016146634 -918.627867744812 0.000000282254 -918.627868133460 -0.000000388648 -918.627868136265 -0.000000002805 -918.627868140049 -0.000000003784 -918.627868140518 -0.000000000469 -918.627868140521 -0.000000000003 -918.627868140495 0.000000000026 -918.627868140 9 9.140649402024e+02 -5.361768257499e+03 1.917467071148e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274577. IVT= 200642 IEndB= 200642 NGot= 2818572288 MDV= 2371650652 LenX= 2371650652 LenY= 2371590675 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= 29890 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 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 -18.801445 -18.800255 -9.973166 -9.970794 -9.922138 -9.921908 -9.921546 -9.920143 -9.919050 -9.917014 -9.916679 -9.916163 -9.915994 -9.915601 -9.913249 -9.908692 -9.906263 -9.904966 -9.904173 -9.904163 -9.903612 -9.901312 -0.979010 -0.978718 -0.814536 -0.787933 -0.760668 -0.751906 -0.717795 -0.699963 -0.685249 -0.677933 -0.658401 -0.638934 -0.589003 -0.586706 -0.568084 -0.558319 -0.546326 -0.520303 -0.502615 -0.493435 -0.475108 -0.462283 -0.460292 -0.430289 -0.428547 -0.413672 -0.400586 -0.392101 -0.389182 -0.383517 -0.375259 -0.372887 -0.366064 -0.362524 -0.354015 -0.349534 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2017-08-25T17:08:43.000+02:00 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.396725 -0.412804 0.007321 0.038544 0.380718 0.389089 0.262367 0.285323 0.561678 0.308621 -0.355783 -0.497123 -0.519287 -0.551090 -0.493231 0.151440 -0.484681 -0.393360 -0.439987 -0.494708 -0.262190 -0.247926 0.234861 0.225660 0.242570 0.271553 0.245569 0.235126 0.285513 0.220898 0.233137 0.239682 0.364261 0.364965 0.00000 -9.92191 -9.92155 -9.92014 -9.91905 -9.91701 -9.91668 -9.91616 -9.91599 -9.91560 -9.91325 -9.90869 -9.90626 -9.90497 -9.90417 -9.90416 -9.90361 -9.90131 -0.97901 -0.97872 -0.81454 -0.78793 -0.76067 -0.75191 -0.71780 -0.69996 -0.68525 -0.67793 -0.65840 -0.63893 -0.58900 -0.58671 -0.56808 -0.55832 -0.54633 -0.52030 -0.50261 -0.49344 -0.47511 -0.46228 -0.46029 -0.43029 -0.42855 -0.41367 -0.40059 -0.39210 -0.38918 -0.38352 -0.37526 -0.37289 -0.36606 -0.36252 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13229 0.85946 0.94663 0.89708 1.16476 0.98608 1.30875 0.36709 0.21831 0.52228 1.13229 0.85946 0.94683 0.89734 0.99429 1.14739 1.31515 0.20838 0.40491 0.52954 1.17430 0.81366 0.74462 0.51461 0.91989 0.91127 0.78274 -0.09150 -0.01022 0.21808 1.17431 0.81364 0.74626 0.51723 0.91729 0.91883 0.77647 -0.07872 -0.02150 0.21924 1.17429 0.81376 0.74666 0.47366 0.91129 0.91627 0.79051 -0.18155 -0.16393 0.21742 1.17424 0.81382 0.74221 0.45189 0.90770 0.91430 0.81878 -0.09496 -0.47776 0.23585 1.17433 0.81373 0.74910 0.48312 0.91900 0.91134 0.77489 -0.07506 -0.21535 0.21696 1.17427 0.81381 0.74914 0.44447 0.90575 0.92139 0.80752 -0.16703 -0.13884 0.22930 1.17431 0.81381 0.75274 0.43624 0.92317 0.91420 0.78448 -0.11213 -0.41231 0.20475 1.17429 0.81377 0.74902 0.47598 0.92089 0.90996 0.79706 -0.06511 -0.29046 0.22972 1.17439 0.81372 0.76242 0.39920 0.94701 0.77392 0.81585 0.41836 0.08514 0.21481 1.17434 0.81396 0.74671 0.56483 0.93953 0.92078 0.76488 0.17192 0.10720 0.25082 1.17433 0.81400 0.74412 0.56197 0.92837 0.91593 0.78118 0.15049 0.10692 0.27281 1.17435 0.81395 0.74708 0.57267 0.92616 0.92848 0.76637 0.19630 0.15264 0.25671 1.17435 0.81397 0.74883 0.57334 0.94429 0.92262 0.75221 0.16663 0.15621 0.23043 1.17442 0.81383 0.76823 0.36258 0.87223 0.84547 0.81640 -0.02725 0.05963 0.20816 1.17436 0.81399 0.75039 0.55816 0.91561 0.93772 0.76179 0.10158 0.20522 0.24975 1.17435 0.81398 0.75028 0.54874 0.92159 0.93614 0.76235 0.02755 0.18451 0.24946 1.17436 0.81398 0.75284 0.55838 0.90823 0.96239 0.74650 0.07127 0.20653 0.23699 1.17431 0.81410 0.74210 0.55541 0.93175 0.90307 0.80425 0.18184 0.04705 0.27789 1.17441 0.81409 0.75367 0.53887 0.93057 0.92319 0.75096 0.07412 0.05411 0.24774 1.17440 0.81413 0.75310 0.53998 0.94236 0.91227 0.75362 0.14587 -0.04139 0.24762 0.51959 0.25219 0.51925 0.29312 0.51636 0.24473 0.51288 0.21336 0.51587 0.24129 0.51961 0.25221 0.51339 0.19824 0.51345 0.26749 0.51624 0.25681 0.51625 0.25141 0.48319 0.15023 0.48333 0.15430 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.402736 -0.435587 0.022545 0.016957 0.301620 0.513928 0.247926 0.260237 0.520727 0.284877 -0.404819 -0.454972 -0.450112 -0.534721 -0.482876 0.106294 -0.468575 -0.368968 -0.431486 -0.431767 -0.261723 -0.241964 0.228213 0.187627 0.238913 0.273763 0.242842 0.228179 0.288368 0.219068 0.226945 0.232333 0.366583 0.362363 0.00000 9.92190976e-01 2.14748500e-01 7.67867595e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5219 0.5458 0.0195 2.5804 -97.9997 -108.6406 -134.6977 0.0572 0.0694 0.4152 15.7796 5.1387 -20.9183 0.0572 0.0694 0.4152 124.4425 -11.0624 7.4154 -4.7686 33.6021 2.8773 3.7777 -5.0821 2.0252 -0.0593 -4961.2118 -1903.0634 -148.7363 -49.3679 -5.4746 20.4601 -9.3623 -9.0480 -18.9892 -1429.4816 -1233.4083 -439.3951 -4.1624 -2.0327 0.7856 0 -918.6278681 6.326E-9 2.306E-5 11.7317613,3.8205132,-15.5522746,0.0425553,0.0516176,0.3086601 C01 [X(C20H12O2)] 0.992191 0.2147485 0.0076787 @ -0.000023666 -0.000063473 -0.000006595 0.000046868 -0.000020060 0.000022179 -0.000032016 0.000005285 0.000045519 0.000039387 0.000002223 -0.000001819 -0.000009067 -0.000033893 -0.000054551 -0.000010827 -0.000008118 -0.000021995 0.000011337 -0.000033086 0.000064568 -0.000002492 0.000054778 -0.000010228 0.000001723 -0.000032263 -0.000005502 0.000006249 0.000017348 -0.000041301 0.000054090 0.000062050 0.000039379 -0.000001235 0.000012343 0.000000413 0.000018474 0.000018863 -0.000003577 -0.000009735 0.000009592 -0.000001877 0.000007163 -0.000020870 0.000007036 -0.000065273 0.000041554 -0.000013224 -0.000033633 0.000034897 -0.000009992 -0.000012212 0.000000340 -0.000015646 0.000001859 -0.000021373 -0.000000424 0.000029888 -0.000015762 0.000007570 0.000011087 -0.000007199 -0.000003925 0.000003565 -0.000028830 0.000011871 -0.000012987 -0.000004551 -0.000003551 0.000010306 -0.000002705 0.000011059 -0.000010565 0.000000224 -0.000004480 0.000007580 0.000013424 0.000003979 -0.000004483 0.000005078 -0.000004872 -0.000007354 -0.000008223 -0.000004742 0.000003993 -0.000004517 0.000005737 -0.000011193 0.000020323 -0.000003521 -0.000009684 -0.000022616 0.000000567 0.000001512 -0.000005946 -0.000000162 0.000012492 0.000012110 0.000008417 -0.000011152 0.000023051 -0.000016311 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,14,17,12,15,13,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000119292 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:21,22,18,19,14,17,12,15,13,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21289.inp" -scrdir="/scratch/" chk=000119292-Freq.chk nprocshared=8 mem=21GB #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 000119292 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000023 0.003880 0.000723 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.541614e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1611.6083700732 244 576 244 74 74 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 34 34 34 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,14,17,12,15,13,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.148147 0.000000 3.782357 4.911483 0.000000 4.974529 3.730884 1.443936 0.000000 4.272134 6.196738 1.435179 2.494697 0.000000 2.477058 5.101193 1.454568 2.498663 2.512648 0.000000 3.729261 7.405693 2.494303 3.819000 1.454285 2.893157 0.000000 5.202135 2.408765 2.502730 1.442004 3.813301 2.878299 4.996988 0.000000 6.259047 4.252062 2.500076 1.443161 2.884988 3.821858 4.339225 2.495405 0.000000 2.393630 7.525591 2.874501 4.318330 2.508221 2.490695 1.446482 5.186376 5.202539 0.000000 1.404665 6.486017 2.468507 3.781968 2.869915 1.413589 2.486473 4.291788 4.968469 1.433983 0.000000 5.713467 6.486799 2.471425 2.845940 1.441460 3.814636 2.535097 4.287901 2.457615 3.843052 4.310645 0.000000 2.956017 4.193037 2.500110 2.855801 3.821820 1.449495 4.342272 2.453280 4.298801 3.828421 2.508878 4.970637 0.000000 6.538525 5.689757 2.856260 2.479348 2.470541 4.310761 3.805735 3.799839 1.438250 4.978657 5.150830 1.385987 5.159926 0.000000 4.335366 2.813416 2.879984 2.493010 4.315162 2.472352 5.184819 1.444983 3.812269 4.963046 3.769125 5.160463 1.379663 4.972281 0.000000 6.599018 1.407895 3.790056 2.465441 4.960105 4.298965 6.258070 1.420773 2.844715 6.570164 5.712353 5.121234 3.756637 4.282758 2.502414 0.000000 7.447472 3.742323 3.794325 2.473004 4.309390 4.971559 5.763541 2.852812 1.424543 6.587802 6.230793 3.767572 5.132946 2.505051 4.297762 2.441094 0.000000 4.854523 8.710166 3.826507 5.029206 2.535450 4.325202 1.433435 6.309146 5.262390 2.462135 3.776405 2.998995 5.774641 4.384912 6.598794 7.494524 6.662390 0.000000 2.755688 8.887702 4.308250 5.752037 3.820583 3.794886 2.495576 6.584009 6.606335 1.433762 2.490328 5.030092 4.999039 6.268473 6.238682 7.980715 8.003680 2.827582 0.000000 7.596748 2.470149 4.296678 2.852758 5.163835 5.167019 6.582073 2.472252 2.462544 7.171074 6.543911 4.920147 4.925531 3.787857 3.801141 1.416378 1.403944 7.649246 8.604754 0.000000 5.026788 9.876264 4.965568 6.272336 3.814250 5.160075 2.471805 7.467852 6.623790 2.835825 4.269809 4.396741 6.580308 5.782573 7.573216 8.723720 8.034136 1.397863 2.442741 8.974002 0.000000 4.150481 9.958390 5.164161 6.581476 4.324610 4.948025 2.870626 7.589504 7.208986 2.457732 3.766571 5.253302 6.254276 6.603581 7.420215 8.941496 8.632876 2.451665 1.394909 9.403444 1.428404 0.000000 6.334225 7.560802 3.463259 3.939056 2.196995 4.703021 2.769520 5.380971 3.439589 4.206037 4.963377 1.093180 5.953047 2.137713 6.229946 6.183558 4.640498 2.667085 5.172896 5.883560 4.007447 5.099810 0.000000 2.660167 4.808703 3.502895 3.954358 4.724329 2.219337 5.005961 3.436061 5.397173 4.205161 2.775506 5.964917 1.098832 6.238300 2.125982 4.626480 6.196702 6.409321 5.148787 5.887507 7.037582 6.496489 6.902196 0.000000 7.616485 6.311293 3.952340 3.468158 3.463721 5.406821 4.691069 4.678470 2.187661 5.956506 6.222188 2.157746 6.226166 1.096085 5.944787 4.916381 2.733269 5.034802 7.184113 4.131793 6.417133 7.380978 2.463707 7.311848 0.000000 5.003494 2.445236 3.972725 3.472469 5.407888 3.469244 6.255306 2.186187 4.678298 5.942640 4.664214 6.220263 2.158310 5.934692 1.092969 2.720010 4.915575 7.676055 7.154314 4.131889 8.616010 8.388788 7.298016 2.455991 6.854519 0.000000 8.409427 4.633376 4.675408 3.463856 4.946111 5.946915 6.382669 3.948396 2.179371 7.354468 7.141703 4.114653 6.203727 2.734831 5.393348 3.433879 1.095586 7.106776 8.739045 2.167976 8.502003 9.240778 4.799464 7.276235 2.504610 5.993964 0.000000 5.846123 8.915663 4.201138 5.184793 2.777841 4.989342 2.192635 6.566155 5.111803 3.460699 4.671224 2.672059 6.416955 3.999556 7.071596 7.616788 6.439402 1.093650 3.920909 7.567383 2.148045 3.434193 1.977686 7.163345 4.441253 8.163856 6.722520 0.000000 2.366732 9.170631 4.918670 6.337132 4.682406 4.105633 3.473931 6.980435 7.339433 2.176267 2.694712 5.980925 5.081846 7.152770 6.414442 8.399563 8.698534 3.920198 1.092776 9.164867 3.442985 2.170668 6.209560 4.994321 8.116187 7.222402 9.506216 5.013622 0.000000 8.643714 2.722223 5.394481 3.950557 6.235257 6.236698 7.663535 3.462785 3.455872 8.268861 7.623955 5.896040 5.897087 4.675494 4.683402 2.183173 2.173173 8.697714 9.702527 1.097804 10.036913 10.494266 6.806657 6.803946 4.834945 4.828238 2.499144 8.562790 10.256339 0.000000 6.092597 10.847646 5.942061 7.187471 4.696408 6.231287 3.460413 8.440678 7.395668 3.931444 5.365427 5.041498 7.660233 6.411555 8.620480 9.651702 8.777830 2.163134 3.432270 9.803619 1.095620 2.190262 4.444367 8.132587 6.907466 9.674172 9.146053 2.466926 4.347729 10.843434 0.000000 4.787966 10.978153 6.232587 7.658614 5.419912 5.919119 3.965883 8.628894 8.304262 3.452615 4.652427 6.323756 7.161151 7.683455 8.381364 9.995996 9.728094 3.440058 2.164517 10.488623 2.191249 1.095306 6.107075 7.294165 8.435774 9.314088 10.332236 4.330111 2.510247 11.581028 2.519855 0.000000 0.988157 6.626667 3.991009 4.972420 4.764287 2.551203 4.469772 4.919522 6.352487 3.248425 1.991745 6.182403 2.500067 6.838617 3.840332 6.255025 7.415507 5.698217 3.741832 7.380447 5.973740 5.136734 6.917285 1.894361 7.933232 4.339613 8.435323 6.640838 3.317477 8.380287 7.049699 5.769096 0.000000 8.129457 0.988733 5.729196 4.448452 6.942460 6.035922 8.215784 3.249806 4.713616 8.425150 7.432956 7.077427 5.176256 6.137151 3.797376 1.986724 3.918519 9.474840 9.806040 2.524275 10.686345 10.838709 8.122458 5.794429 6.618833 3.406306 4.637297 9.601247 10.123861 2.351004 11.628605 11.873612 7.615364 0.000000 C20H12O2 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 0 272.21279999999985 AuxInfo=1/0/N:21,22,18,19,14,17,12,15,13,20,9,7,5,10,8,6,16,4,3,11,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:34OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s4;s4;s7;s1s6s10;s5;s6;s9s12;s8s13;s2s8;s9;s7;s10;s16s17;s18;s19s21;s12;s13;s14;s15;s17;s18;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6278361 0.2041211 0.1540399 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= 12246 NPrTT= 64044 LenC2= 10827 LenP2D= 35673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.18D-05 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 236 236 236 236 236 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -918.358573751494 -918.455672083123 -0.097098331629 -918.570674691265 -0.115002608142 -918.556389163201 0.014285528064 -918.615871452745 -0.059482289544 -918.627140410720 -0.011268957976 -918.627806571482 -0.000666160762 -918.628041290100 -0.000234718618 -918.628059776256 -0.000018486156 -918.628059977146 -0.000000200889 -918.627880560486 0.000179416659 -918.627880800085 -0.000000239599 -918.627880684694 0.000000115391 -918.627880861767 -0.000000177073 -918.627880866061 -0.000000004294 -918.627880866510 -0.000000000449 -918.627880866668 -0.000000000158 -918.627880866669 0.000000000000 -918.627880867 18 9.140648532390e+02 -5.361768043910e+03 1.917466939731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274977. IVT= 201042 IEndB= 201042 NGot= 2818572288 MDV= 2371650252 LenX= 2371650252 LenY= 2371590275 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084158. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.63D+03 3.88D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 6.21D+02 5.32D+00. 102 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 4.88D+00 2.02D-01. 102 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 3.08D-03 5.34D-03. 93 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 4.77D-07 5.86D-05. 22 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 3.90D-11 6.01D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.33D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 525 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.217 8.721 257.177 -0.008 -0.001 82.394 1149.215 87.261 649.654 -0.016 0.002 127.231 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2531.400S 2017-08-25T17:14:07.000+02:00 -18.80144 -18.80026 -9.97317 -9.97079 -9.92214 -9.92191 -9.92155 -9.92014 -9.91905 -9.91702 -9.91668 -9.91616 -9.91600 -9.91560 -9.91325 -9.90869 -9.90626 -9.90497 -9.90417 -9.90416 -9.90361 -9.90131 -0.97901 -0.97872 -0.81454 -0.78793 -0.76067 -0.75191 -0.71780 -0.69996 -0.68525 -0.67793 -0.65840 -0.63893 -0.58900 -0.58671 -0.56809 -0.55832 -0.54633 -0.52030 -0.50262 -0.49344 -0.47511 -0.46228 -0.46029 -0.43029 -0.42855 -0.41367 -0.40059 -0.39210 -0.38918 -0.38352 -0.37526 -0.37289 -0.36607 -0.36252 -0.35402 -0.34954 -0.33381 -0.32594 -0.32299 -0.32211 -0.32125 -0.30106 -0.29866 -0.28972 -0.28254 -0.28235 -0.24450 -0.23665 -0.23171 -0.22510 -0.20011 -0.16148 -0.08856 -0.06053 -0.04216 -0.03871 -0.00787 0.00676 0.02173 0.02525 0.06055 0.06818 0.08987 0.09514 0.10419 0.11681 0.12532 0.12693 0.12881 0.13350 0.14733 0.15381 0.16158 0.17273 0.18066 0.18705 0.19512 0.19728 0.21163 0.21507 0.21829 0.22359 0.22995 0.23807 0.24195 0.25212 0.25362 0.25709 0.26887 0.27058 0.28100 0.28441 0.29046 0.29531 0.29775 0.30380 0.31060 0.32262 0.32665 0.32885 0.33631 0.34339 0.34421 0.34773 0.34921 0.34978 0.35808 0.36524 0.36768 0.37137 0.37445 0.37811 0.38324 0.38828 0.39032 0.39352 0.39475 0.40443 0.40587 0.41739 0.42220 0.42664 0.43621 0.44169 0.44765 0.46716 0.46917 0.47644 0.48730 0.49192 0.49550 0.49984 0.51021 0.52650 0.53968 0.54337 0.55251 0.55754 0.57972 0.59520 0.60597 0.61037 0.61743 0.61963 0.63407 0.64738 0.66048 0.66647 0.67290 0.67900 0.68364 0.70063 0.71736 0.71845 0.73378 0.75373 0.76072 0.77732 0.79420 0.81951 0.84834 0.86729 0.89120 0.90297 0.92628 0.93543 0.94180 0.96263 0.96662 0.97537 0.98285 0.98817 0.99501 1.00527 1.01602 1.03930 1.07406 1.08783 1.10255 1.12188 1.13521 1.16226 1.17790 1.18811 1.19848 1.20651 1.22002 1.23269 1.25730 1.27298 1.28425 1.31987 1.32920 1.37020 1.40131 1.45467 1.46461 1.52338 1.71621 1.73485 22.22209 22.44496 22.49829 22.51672 22.53693 22.58047 22.58948 22.61588 22.63024 22.65422 22.68451 22.70530 22.72261 22.75620 22.76443 22.76897 22.78561 22.79781 22.80515 22.83655 41.51061 41.51571 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 O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.402732 -0.435585 0.022548 0.016961 0.301621 0.513944 0.247944 0.260233 0.520722 0.284854 -0.404847 -0.454968 -0.450119 -0.534726 -0.482877 0.106296 -0.468579 -0.368972 -0.431486 -0.431763 -0.261723 -0.241960 0.228214 0.187629 0.238915 0.273765 0.242845 0.228182 0.288369 0.219069 0.226945 0.232333 0.366584 0.362362 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 22 O O C C C C C C C C C C C C C C C C C C C C -0.036148 -0.073223 0.022548 0.016961 0.301621 0.513944 0.247944 0.260233 0.520722 0.284854 -0.404847 -0.226754 -0.262490 -0.295812 -0.209112 0.106296 -0.225734 -0.140791 -0.143117 -0.212694 -0.034777 -0.009627 0.00000 -9.91478440e-01 -2.18121473e-01 1.66844797e-03 4.53216957e+02 8.72142705e+00 2.57176733e+02 -7.80806348e-03 -6.91270710e-04 8.23939783e+01 -0.0004 0.0004 0.0006 7.1644 9.0349 15.6854 51.3769 66.9906 118.8730 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.3735 66.9899 118.8709 138.5204 173.1388 193.5067 208.2139 268.2492 269.7911 294.5634 315.9856 321.2235 341.9053 343.6431 379.2466 395.3044 421.9835 437.4145 466.6061 491.1191 499.5857 517.5473 522.2668 540.0156 563.7611 591.9229 603.0504 617.3794 633.7509 683.9777 695.8843 702.1127 708.6790 764.7834 771.1658 783.5981 795.6040 799.5160 820.8067 845.1448 848.7048 864.8284 930.1514 933.0203 961.5256 964.6541 969.5869 969.8716 984.1652 998.1781 1034.2091 1061.2239 1074.2472 1125.3786 1134.4088 1158.8423 1169.2742 1176.9864 1187.0108 1201.8636 1214.8195 1241.8958 1255.7483 1264.7922 1306.2157 1318.7223 1367.6282 1386.1454 1406.4082 1414.2259 1414.5435 1417.7686 1439.0609 1443.8989 1472.2008 1483.2282 1505.6943 1522.7212 1566.5530 1592.2261 1600.3712 1605.1174 1621.8819 1635.8727 3084.2712 3113.7438 3126.8582 3129.5085 3145.1473 3146.6755 3159.3702 3168.5139 3173.8079 3178.6302 3589.1545 3589.8286 5.6024 4.3720 5.0342 4.0192 4.7464 5.6829 2.8308 6.5144 5.3838 2.9828 1.5930 6.0547 6.1853 1.1163 4.9500 6.3419 3.4593 7.3166 7.5507 3.1987 5.3253 3.7023 3.7187 6.2041 5.1290 6.1890 3.5972 3.8820 6.3896 7.1217 3.2816 6.0008 2.8466 6.3484 1.4668 1.9440 1.5860 5.8307 2.1157 2.2254 4.7762 1.5018 1.3818 5.2219 1.7603 5.6386 1.3921 1.4687 2.2453 1.4200 2.3963 2.9511 4.0790 2.2578 1.8044 1.3797 1.2825 1.2669 1.3548 1.3777 1.6931 1.7925 1.8238 2.3693 2.4156 2.3105 3.3258 3.2306 5.1159 4.1006 2.6401 3.4305 3.0874 5.2059 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