Gaussian 09 GINC-KIMIK2072 CBGUSER 000178502 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.1586999999999 0 1 AuxInfo=1/0/N:17,16,14,12,10,9,11,15,7,6,4,5,13,8,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s1s8;s7;s11s13;s12;s14s16;s2s3s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17155.inp" -scrdir="/scratch/" chk=000178502.chk nprocshared=4 mem=3GB #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 000178502 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 13 27 18 28 18 5 6 11 8 9 7 12 10 14 13 18 10 19 20 15 21 16 22 15 17 23 24 17 25 26 1.3626 0.9701 1.3576 0.981 1.2297 1.4194 1.4399 1.4174 1.4053 1.3972 1.4195 1.4175 1.3972 1.4053 1.3913 1.4643 1.3909 1.0875 1.0886 1.3975 1.087 1.3974 1.087 1.3862 1.3913 1.0886 1.0867 1.3862 1.0862 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 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 13 18 5 5 6 4 4 8 4 4 7 6 6 10 5 5 13 5 5 10 7 7 9 4 4 15 6 6 16 1 1 8 7 7 17 11 11 13 12 12 17 14 14 16 2 2 3 1 2 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 27 28 6 11 11 8 9 9 7 12 12 10 14 14 13 18 18 10 19 19 9 20 20 15 21 21 16 22 22 8 15 15 17 23 23 13 24 24 17 25 25 16 26 26 3 8 8 111.1258 111.8915 119.1987 116.6668 124.1345 120.5852 119.936 119.4789 119.1927 124.1469 116.6604 119.9353 120.5857 119.479 121.0263 121.9027 117.071 120.8663 122.1111 117.0226 120.8711 120.6671 118.4618 122.1701 121.116 116.714 122.1711 121.1176 116.7113 121.4401 118.9889 119.571 121.0323 120.532 118.4357 119.9807 119.5172 120.5021 119.9824 119.9119 120.1057 119.5682 120.1748 120.2571 122.8626 112.0891 125.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 28 28 6 6 11 11 5 5 11 11 5 5 6 6 4 4 9 9 4 4 8 8 4 4 12 12 4 4 7 7 6 6 14 14 6 6 10 10 5 5 18 18 5 5 13 13 5 5 19 19 4 4 21 21 6 6 22 22 1 1 8 8 7 7 23 23 12 12 25 25 1 1 2 2 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 13 13 18 18 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 8 15 3 8 8 9 8 9 7 12 7 12 15 21 15 21 13 18 13 18 10 19 10 19 10 14 10 14 16 22 16 22 9 20 9 20 17 23 17 23 1 15 1 15 2 3 2 3 7 20 7 20 13 24 13 24 17 25 17 25 11 24 11 24 16 26 16 26 14 26 14 26 0.1211 -179.7885 0.0208 -179.9256 179.9976 -0.0102 -0.0051 179.9871 0.0132 179.9977 -179.9839 0.0006 0.0044 179.9912 -179.9985 -0.0117 0.0055 179.9532 -179.9867 -0.039 0.0099 -179.973 -179.9978 0.0193 -0.0159 179.992 179.9984 0.0063 179.9966 0.0133 -0.0186 179.9982 0.0157 -179.9978 -179.9921 -0.0056 -0.0031 -179.9965 -179.9952 0.0114 -179.914 -0.005 0.1359 -179.9551 89.9442 -90.0009 -90.1062 89.9488 -0.0127 -179.9995 179.971 -0.0158 -0.0041 179.9774 -179.9914 -0.0099 0.0274 -179.9841 -179.9886 -0.0002 179.9154 -0.0659 0.0042 -179.9771 0.0114 -179.9986 -179.9951 -0.005 -0.0232 179.9868 179.9884 -0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7461 LenP2D= 25280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.84D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00548 0.01080 0.01727 0.01781 0.01810 0.01841 0.01925 0.01951 0.01994 0.01997 0.02050 0.02062 0.02111 0.02145 0.02154 0.02159 0.02179 0.02189 0.02201 0.02203 0.02239 0.02254 0.02479 0.05187 0.08343 0.13340 0.15920 0.15997 0.16000 0.16001 0.16005 0.16026 0.16064 0.16540 0.20293 0.21994 0.22367 0.22655 0.22757 0.23223 0.24362 0.24506 0.24800 0.25046 0.25459 0.29448 0.30205 0.34642 0.34980 0.35080 0.35163 0.35175 0.35236 0.35270 0.35338 0.35453 0.37255 0.39029 0.39996 0.40391 0.40817 0.42941 0.43444 0.44641 0.44954 0.45311 0.45569 0.45754 0.46236 0.47365 0.47383 0.47881 0.50935 0.52244 0.54410 0.60025 0.90728 1.03199 RFO step: Lambda=-5.90787134D-07. 1 2 3 0.00167243 0.00000104 0.00000000 0.00000067 0.00000034 0.00000034 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 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 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 2.59150 1.95189 2.62676 1.88296 2.43374 2.72767 2.76692 2.70839 2.75775 2.73295 2.72429 2.70567 2.71741 2.70252 2.72395 2.76814 2.61640 2.05684 2.07259 2.62319 2.06568 2.64727 2.06718 2.68966 2.64152 2.07197 2.06535 2.69426 2.07033 2.06958 1.88004 1.87688 2.10476 2.07191 2.10651 2.08392 2.06002 2.13925 2.07915 2.15176 2.05227 2.07392 2.09839 2.11088 2.07929 2.20124 2.00266 2.11911 2.07421 2.08987 2.12942 2.06605 2.08772 2.13439 2.09004 2.05876 2.11846 2.10191 2.06281 2.15956 2.02456 2.09906 2.10863 2.07185 2.10271 2.09780 2.13184 2.05354 2.10502 2.08881 2.08935 2.08361 2.10471 2.09487 2.04199 2.08501 2.15618 -0.00087 3.14003 -0.00082 3.14004 3.14103 -0.00164 -0.00182 3.13869 0.00218 -3.13914 -3.13813 0.00374 0.00015 -3.14015 3.14048 0.00018 0.00260 -3.13829 -3.13786 0.00443 -0.00009 -3.14140 3.14039 -0.00093 -0.00099 3.14090 3.14034 -0.00095 -3.14088 0.00101 0.00098 -3.14031 -0.00073 3.14132 3.14056 -0.00058 0.00027 3.14130 -3.14102 0.00001 3.13914 -0.00174 -0.00307 3.13923 0.00482 -3.13756 -3.13611 0.00470 0.00130 -3.14076 -3.14057 0.00056 0.00074 -3.13995 3.14107 0.00038 -0.00033 -3.14154 3.14097 -0.00024 -3.14086 -0.00012 0.00008 3.14081 0.00041 3.14152 -3.14061 0.00050 -0.00039 -3.14150 3.14082 -0.00029 0.00012 -0.00022 0.00008 -0.00001 -0.00014 0.00002 0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00005 -0.00011 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00001 -0.00010 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00034 -0.00002 0.00001 -0.00004 0.00003 -0.00004 -0.00003 0.00007 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00007 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00000 0.00000 -0.00001 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00018 -0.00008 -0.00011 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 -0.00005 -0.00008 0.00000 0.00004 0.00005 0.00003 -0.00003 0.00004 0.00002 0.00005 -0.00002 -0.00004 -0.00001 0.00010 -0.00009 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00012 0.00013 0.00001 -0.00008 0.00007 0.00007 -0.00006 -0.00001 0.00002 0.00000 -0.00002 -0.00003 -0.00001 0.00004 -0.00002 -0.00008 0.00010 0.00005 0.00013 -0.00018 0.00001 0.00008 -0.00008 0.00002 0.00005 -0.00007 0.00003 0.00002 -0.00005 -0.00013 0.00022 -0.00009 0.00002 0.00001 -0.00003 0.00009 -0.00011 0.00002 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00004 0.00003 -0.00005 0.00001 0.00014 -0.00017 0.00004 -0.00034 0.00002 0.00026 0.00002 0.00026 -0.00017 -0.00027 -0.00017 -0.00026 -0.00005 -0.00021 -0.00005 -0.00021 -0.00001 -0.00028 -0.00025 -0.00053 -0.00016 -0.00030 0.00008 -0.00005 -0.00002 -0.00005 0.00007 0.00004 0.00007 -0.00003 -0.00003 -0.00013 0.00013 0.00015 0.00015 0.00017 -0.00001 -0.00003 -0.00004 -0.00006 -0.00031 0.00001 -0.00007 0.00025 -0.00003 -0.00044 -0.00029 -0.00070 -0.00003 -0.00005 0.00011 0.00009 0.00005 -0.00005 0.00021 0.00011 -0.00001 -0.00005 0.00008 0.00005 0.00027 0.00036 -0.00003 0.00007 -0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00003 0.00008 0.00006 0.00020 -0.00063 0.00028 0.00001 -0.00024 0.00008 0.00006 -0.00004 0.00004 0.00015 -0.00005 -0.00006 0.00006 -0.00008 -0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00003 0.00000 -0.00027 0.00001 0.00002 0.00006 -0.00003 -0.00001 -0.00001 0.00147 -0.00017 0.00008 -0.00007 -0.00001 -0.00011 -0.00019 0.00031 0.00008 -0.00013 0.00005 -0.00012 -0.00006 0.00018 0.00012 -0.00001 -0.00011 0.00009 0.00007 -0.00016 0.00007 -0.00002 -0.00004 0.00010 0.00012 -0.00022 0.00001 -0.00001 0.00000 -0.00004 0.00007 -0.00003 0.00005 -0.00006 0.00001 0.00000 -0.00008 0.00009 -0.00006 -0.00001 0.00006 0.00001 -0.00006 0.00005 0.00047 -0.00037 -0.00010 -0.00076 0.00038 0.00002 0.00019 0.00097 0.00112 0.00132 0.00147 -0.00097 -0.00114 -0.00132 -0.00149 -0.00099 -0.00134 -0.00064 -0.00099 -0.00044 -0.00118 -0.00060 -0.00134 -0.00046 -0.00036 -0.00030 -0.00020 0.00014 0.00009 0.00030 0.00025 -0.00008 -0.00040 -0.00024 -0.00057 0.00054 0.00040 0.00059 0.00044 -0.00008 -0.00003 -0.00013 -0.00008 0.00037 -0.00082 0.00103 -0.00016 0.00091 0.00109 0.00019 0.00037 -0.00038 -0.00024 -0.00048 -0.00034 -0.00027 -0.00032 0.00007 0.00002 0.00006 -0.00014 0.00038 0.00018 0.00009 0.00014 0.00119 0.00124 -0.00011 -0.00002 -0.00016 -0.00007 0.00012 0.00003 0.00032 0.00023 0.00009 -0.00068 0.00020 0.00000 -0.00019 0.00013 0.00008 -0.00007 0.00009 0.00017 0.00000 -0.00007 0.00002 -0.00008 0.00006 -0.00007 -0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00005 0.00000 -0.00031 0.00003 0.00002 0.00008 -0.00005 -0.00001 -0.00001 0.00159 -0.00004 0.00009 -0.00015 0.00006 -0.00004 -0.00025 0.00030 0.00010 -0.00013 0.00003 -0.00014 -0.00007 0.00022 0.00010 -0.00009 -0.00001 0.00014 0.00020 -0.00034 0.00008 0.00005 -0.00013 0.00012 0.00017 -0.00029 0.00004 0.00001 -0.00005 -0.00017 0.00029 -0.00012 0.00007 -0.00005 -0.00003 0.00009 -0.00020 0.00011 -0.00007 -0.00004 0.00011 0.00000 -0.00009 0.00009 0.00050 -0.00042 -0.00009 -0.00062 0.00021 0.00006 -0.00014 0.00100 0.00138 0.00134 0.00173 -0.00114 -0.00141 -0.00149 -0.00176 -0.00103 -0.00155 -0.00069 -0.00121 -0.00044 -0.00146 -0.00085 -0.00187 -0.00061 -0.00066 -0.00021 -0.00025 0.00011 0.00004 0.00036 0.00029 -0.00001 -0.00044 -0.00027 -0.00070 0.00067 0.00054 0.00074 0.00062 -0.00009 -0.00006 -0.00016 -0.00013 0.00005 -0.00081 0.00096 0.00010 0.00087 0.00065 -0.00011 -0.00033 -0.00042 -0.00029 -0.00038 -0.00025 -0.00022 -0.00037 0.00028 0.00013 0.00005 -0.00018 0.00046 0.00023 0.00036 0.00050 0.00116 0.00130 -0.00014 -0.00003 -0.00017 -0.00006 0.00017 0.00006 0.00040 0.00029 2.59159 1.95121 2.62697 1.88296 2.43355 2.72779 2.76700 2.70832 2.75783 2.73312 2.72428 2.70560 2.71743 2.70244 2.72400 2.76807 2.61638 2.05682 2.07260 2.62321 2.06566 2.64732 2.06717 2.68936 2.64155 2.07199 2.06542 2.69420 2.07032 2.06957 1.88163 1.87683 2.10485 2.07176 2.10657 2.08388 2.05976 2.13955 2.07924 2.15164 2.05230 2.07377 2.09832 2.11110 2.07939 2.20115 2.00264 2.11924 2.07442 2.08952 2.12950 2.06610 2.08759 2.13450 2.09021 2.05847 2.11850 2.10192 2.06276 2.15940 2.02484 2.09895 2.10870 2.07180 2.10268 2.09789 2.13165 2.05365 2.10495 2.08877 2.08947 2.08360 2.10462 2.09496 2.04249 2.08460 2.15610 -0.00150 3.14024 -0.00076 3.13990 -3.14116 -0.00026 -0.00048 3.14042 0.00104 -3.14054 -3.13962 0.00198 -0.00089 3.14148 3.13979 -0.00103 0.00216 -3.13976 -3.13870 0.00256 -0.00070 3.14113 3.14017 -0.00118 -0.00087 3.14094 3.14071 -0.00066 -3.14089 0.00057 0.00071 -3.14101 -0.00007 -3.14133 3.14130 0.00004 0.00018 3.14124 -3.14118 -0.00012 3.13919 -0.00255 -0.00211 3.13933 0.00569 -3.13691 -3.13621 0.00437 0.00088 -3.14105 -3.14095 0.00031 0.00052 -3.14032 3.14135 0.00051 -0.00028 3.14146 3.14144 -0.00001 -3.14050 0.00038 0.00123 -3.14107 0.00027 3.14149 -3.14078 0.00044 -0.00022 -3.14145 3.14122 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000340 0.000047 0.006658 0.001672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.198479e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 14 14 15 16 16 17 13 27 18 28 18 5 6 11 8 9 7 12 10 14 13 18 10 19 20 15 21 16 22 15 17 23 24 17 25 26 1.3714 1.0329 1.39 0.9964 1.2879 1.4434 1.4642 1.4332 1.4593 1.4462 1.4416 1.4318 1.438 1.4301 1.4415 1.4648 1.3845 1.0884 1.0968 1.3881 1.0931 1.4009 1.0939 1.4233 1.3978 1.0964 1.0929 1.4257 1.0956 1.0952 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 18 5 5 6 4 4 8 4 4 7 6 6 10 5 5 13 5 5 10 7 7 9 4 4 15 6 6 16 1 1 8 7 7 17 11 11 13 12 12 17 14 14 16 2 2 3 1 2 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 27 28 6 11 11 8 9 9 7 12 12 10 14 14 13 18 18 10 19 19 9 20 20 15 21 21 16 22 22 8 15 15 17 23 23 13 24 24 17 25 25 16 26 26 3 8 8 107.7185 107.5371 120.5941 118.7116 120.6943 119.3999 118.0302 122.5699 119.1265 123.287 117.5865 118.8266 120.2289 120.9444 119.1345 126.1217 114.7438 121.4159 118.8436 119.7405 122.0066 118.3759 119.6175 122.2913 119.7505 117.9581 121.3787 120.4308 118.1905 123.7339 115.9986 120.2675 120.8154 118.7082 120.4764 120.1951 122.1455 117.6593 120.6087 119.6802 119.7112 119.3818 120.5908 120.0274 116.9973 119.4624 123.5403 -DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001 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 27 27 28 28 6 6 11 11 5 5 11 11 5 5 6 6 4 4 9 9 4 4 8 8 4 4 12 12 4 4 7 7 6 6 14 14 6 6 10 10 5 5 18 18 5 5 13 13 5 5 19 19 4 4 21 21 6 6 22 22 1 1 8 8 7 7 23 23 12 12 25 1 1 2 2 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 13 13 18 18 5 5 5 5 6 6 6 6 11 11 11 11 8 8 8 8 9 9 9 9 7 7 7 7 12 12 12 12 10 10 10 10 14 14 14 14 13 13 13 13 18 18 18 18 10 10 10 10 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 8 15 3 8 8 9 8 9 7 12 7 12 15 21 15 21 13 18 13 18 10 19 10 19 10 14 10 14 16 22 16 22 9 20 9 20 17 23 17 23 1 15 1 15 2 3 2 3 7 20 7 20 13 24 13 24 17 25 17 25 11 24 11 24 16 26 16 26 14 26 14 -0.0501 179.9106 -0.0469 179.9111 -180.0321 -0.094 -0.1044 179.8337 0.1248 -179.8593 -179.8015 0.2144 0.0085 180.0824 179.9362 0.0101 0.1492 -179.8111 -179.786 0.2538 -0.0049 180.0108 179.931 -0.0533 -0.0566 179.9604 179.9284 -0.0545 -179.9593 0.0578 0.0564 -179.9266 -0.0421 -180.0158 179.9407 -0.033 0.0155 179.9833 -179.967 0.0007 179.8593 -0.0998 -0.176 179.8648 0.276 -179.7688 -179.6857 0.2694 0.0743 -179.9523 -179.9416 0.0318 0.0427 -179.9058 179.97 0.0216 -0.0187 180.0029 179.9646 -0.0138 -179.9578 -0.0071 0.0044 -180.0449 0.0236 179.996 -179.9436 0.0288 -0.0224 -179.9949 179.956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,12,10,9,11,15,7,6,4,5,13,8,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s1s8;s7;s11s13;s12;s14s16;s2s3s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.308526 0.000000 3.339906 2.273117 0.000000 4.207290 4.476536 4.596324 0.000000 3.686519 3.222961 3.305072 1.419421 0.000000 5.646726 5.571092 5.693285 1.439884 2.466195 0.000000 6.435534 5.653505 5.750212 2.466156 2.824676 1.419464 0.000000 2.402109 2.341390 2.392592 2.453507 1.405342 3.759379 4.229742 0.000000 4.822800 3.409398 3.450346 2.438519 1.397218 2.819487 2.425133 2.420694 0.000000 6.079569 4.716721 4.775779 2.819383 2.425080 2.438544 1.397213 3.700929 1.390932 0.000000 3.647733 4.909344 5.041615 1.417360 2.414434 2.524392 3.793421 2.771180 3.703429 4.234442 0.000000 6.569902 6.873965 7.012649 2.524633 3.793626 1.417470 2.414480 4.975727 4.234646 3.703496 3.030867 0.000000 1.362573 3.150317 3.225942 2.844861 2.434428 4.284172 5.104466 1.391333 3.701052 4.858971 2.410543 5.235458 0.000000 7.827821 6.965428 7.063316 3.759315 4.229689 2.453505 1.405289 5.634481 3.700914 2.420646 4.975480 2.771119 6.487520 0.000000 2.368324 4.384293 4.499065 2.463983 2.799786 3.802236 4.928461 2.400206 4.196676 5.070759 1.397511 4.427815 1.386207 6.210972 0.000000 7.936192 7.981537 8.117635 3.802364 4.928548 2.464039 2.799768 6.211109 5.070842 4.196653 4.427749 1.397450 6.589866 2.400135 5.824176 0.000000 8.488654 8.022014 8.140404 4.284236 5.104488 2.844931 2.434391 6.487596 4.858984 3.700986 5.235342 2.410536 7.126248 1.391261 6.589835 1.386237 0.000000 2.772045 1.357566 1.229749 3.807163 2.508797 4.974828 5.139063 1.464266 2.866875 4.257279 4.234540 6.286224 2.436020 6.501505 3.716862 7.435855 7.528824 0.000000 4.975016 2.946117 2.921878 3.439385 2.179501 3.905818 3.386807 2.683935 1.087489 2.119392 4.591892 5.319521 4.071892 4.539612 4.848621 6.112719 5.790818 2.526636 0.000000 6.957887 5.204582 5.237744 3.907608 3.398289 3.431189 2.165336 4.555963 2.136075 1.088558 5.321806 4.578455 5.804430 2.659516 6.120549 4.828770 4.047779 4.851946 2.403830 0.000000 4.488596 5.964148 6.107970 2.186951 3.417572 2.799270 4.203538 3.856884 4.613147 4.922433 1.086979 2.758505 3.371447 5.179182 2.121394 4.105139 5.145860 5.319266 5.568977 6.003224 0.000000 6.406436 7.195302 7.344075 2.799658 4.203877 2.187088 3.417665 5.179572 4.922743 4.613284 2.758711 1.087003 5.146112 3.856845 4.105355 2.121329 3.371444 6.587953 6.005153 5.557903 2.120966 0.000000 8.535684 7.314378 7.393439 4.635569 4.860473 3.442281 2.171197 6.237470 4.048476 2.660514 5.931737 3.859533 7.229851 1.088565 7.099002 3.377181 2.136091 6.915034 4.688614 2.433530 6.216811 4.944867 0.000000 2.610679 5.193683 5.309333 3.438864 3.886390 4.673954 5.895862 3.390374 5.283357 6.131323 2.151840 5.071797 2.152136 7.120778 1.086701 6.458566 7.363782 4.587252 5.919938 7.190566 2.421681 4.541518 8.055374 0.000000 8.686607 8.953976 9.098764 4.677742 5.898655 3.441269 3.885974 7.124358 6.132429 5.282889 5.077098 2.155619 7.368458 3.387254 6.464072 1.086236 2.147592 8.405397 7.184192 5.897795 4.547637 2.427902 4.273611 6.965491 0.000000 9.573506 9.016854 9.133479 5.369821 6.158968 3.930622 3.416807 7.550589 5.816294 4.571533 6.301968 3.397135 8.211223 2.152397 7.665394 2.148747 1.085699 8.550519 6.688991 4.730641 6.154890 4.262338 2.455392 8.418311 2.478153 0.000000 0.970146 2.723991 2.696908 4.655678 3.852875 6.068121 6.675205 2.454229 4.775794 6.118802 4.345719 7.125227 1.936661 8.080468 3.188629 8.451879 8.872101 2.267732 4.712188 6.891618 5.275327 7.081096 8.689048 3.561282 9.272098 9.947689 0.000000 3.952999 0.980987 2.393769 5.395010 4.082898 6.444796 6.407250 3.210976 4.073166 5.347616 5.861910 7.779777 3.999745 7.677689 5.292704 8.847911 8.803998 1.948951 3.393596 5.686327 6.924844 8.140244 7.927715 6.063688 9.843006 9.770763 3.198011 0.000000 0.9748078 0.2783846 0.2247809 -9.92593 -9.92263 -9.92008 -9.91981 -9.91566 -9.91291 -9.91103 -9.90712 -9.90647 -9.90634 -9.90593 -9.90468 -9.90366 -1.05917 -1.00487 -0.96982 -0.82396 -0.79160 -0.74961 -0.73088 -0.70706 -0.67918 -0.66254 -0.63038 -0.59090 -0.58587 -0.56213 -0.54890 -0.52364 -0.49500 -0.48593 -0.46341 -0.45622 -0.43448 -0.42873 -0.41889 -0.40800 -0.39630 -0.38969 -0.38597 -0.37079 -0.36598 -0.36028 -0.35771 -0.34846 -0.34117 -0.31827 -0.31712 -0.30319 -0.30151 -0.29434 -0.28560 -0.26369 -0.24670 -0.24330 -0.19924 -0.19775 -0.07925 -0.07444 -0.06451 -0.03021 -0.00569 0.01954 0.03522 0.04969 0.08939 0.09121 0.10399 0.10611 0.12712 0.13379 0.13651 0.14470 0.15657 0.16361 0.17195 0.18546 0.19632 0.20456 0.21775 0.22319 0.22450 0.23542 0.23868 0.24607 0.25396 0.26308 0.27706 0.27898 0.28361 0.29033 0.29826 0.30821 0.31807 0.32407 0.33347 0.33852 0.34465 0.35421 0.35826 0.36773 0.37252 0.37286 0.37866 0.38089 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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 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 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 1.13222 0.85950 0.94706 0.87850 1.01023 1.16644 1.31254 0.21601 0.35114 0.51197 1.13233 0.85937 0.95663 0.86576 1.16686 1.15476 1.14685 0.38316 0.36603 0.32915 1.13252 0.85914 0.97749 0.85154 1.11555 1.12418 1.14563 0.34850 0.34369 0.28388 1.17424 0.81372 0.75034 0.43120 0.92165 0.92336 0.80042 -0.15658 -0.14324 0.21301 1.17426 0.81369 0.75686 0.42525 0.92076 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4.212454 0.000000 2.495625 2.283881 0.000000 4.238114 4.446816 4.931819 0.000000 3.784382 3.008977 3.780766 1.443418 0.000000 5.701097 5.416395 6.265315 1.464193 2.525589 0.000000 6.563531 5.274645 6.613782 2.505394 2.900572 1.441630 0.000000 2.480714 2.465948 2.426748 2.506237 1.459336 3.853432 4.359798 0.000000 5.024302 2.810407 4.388965 2.477289 1.446213 2.868298 2.468857 2.548232 0.000000 6.240123 4.108477 5.772601 2.847718 2.468989 2.478952 1.437990 3.812882 1.384541 0.000000 3.650889 5.208541 5.063370 1.433221 2.474919 2.518011 3.821557 2.848367 3.784694 4.280733 0.000000 6.559628 6.813073 7.480322 2.548529 3.854670 1.431779 2.457641 5.054604 4.298752 3.771433 2.981814 0.000000 1.371363 3.730942 2.789736 2.869701 2.501145 4.333672 5.205264 1.441451 3.844649 4.969767 2.437232 5.243476 0.000000 7.969033 6.570723 8.025698 3.819073 4.330599 2.489873 1.430114 5.789874 3.770255 2.495589 5.007253 2.824865 6.603868 0.000000 2.370157 4.942987 4.212978 2.471175 2.869705 3.802153 4.976450 2.484307 4.314978 5.144144 1.388132 4.369825 1.423308 6.261275 0.000000 7.940587 7.830887 8.724693 3.827038 4.995087 2.470058 2.829985 6.303159 5.133034 4.267950 4.382468 1.400874 6.609453 2.437674 5.770556 0.000000 8.573434 7.733443 8.973336 4.335940 5.196478 2.872339 2.459125 6.622409 4.927593 3.774939 5.238747 2.455422 7.205637 1.397833 6.598077 1.425738 0.000000 2.822541 1.390024 1.287882 3.891914 2.606869 5.129825 5.365262 1.464839 3.101608 4.485671 4.307110 6.418679 2.447675 6.765807 3.773006 7.599876 7.758016 0.000000 5.185475 2.024775 4.006989 3.461537 2.189746 3.956704 3.450067 2.770722 1.088435 2.144013 4.659044 5.386892 4.200057 4.638589 4.957281 6.189752 5.884186 2.764448 0.000000 7.166122 4.483383 6.413065 3.944486 3.459841 3.465453 2.183989 4.695785 2.149601 1.096769 5.377486 4.639001 5.947392 2.707274 6.215391 4.889490 4.100589 5.135426 2.466530 0.000000 4.501551 6.289724 6.120110 2.191767 3.468436 2.740647 4.172923 3.941263 4.665286 4.926910 1.093108 2.634095 3.415706 5.137312 2.131799 3.978963 5.070553 5.398581 5.614910 6.008103 0.000000 6.316689 7.245476 7.588566 2.803530 4.236613 2.198453 3.460249 5.212135 4.972043 4.669992 2.670151 1.093903 5.095008 3.918203 3.989206 2.146373 3.433660 6.651448 6.048964 5.612575 1.958069 0.000000 8.692070 6.782636 8.470613 4.684223 4.943963 3.473941 2.180324 6.383808 4.091332 2.709862 5.963851 3.921219 7.348625 1.096440 7.154276 3.438749 2.170432 7.186447 4.770144 2.457858 6.179545 5.014635 0.000000 2.545583 5.868519 4.811926 3.471093 3.962290 4.693066 5.956826 3.458047 5.407814 6.215117 2.176205 5.028307 2.159759 7.180713 1.092935 6.413356 7.381142 4.607427 6.031399 7.293392 2.482454 4.440472 8.120113 0.000000 8.664612 8.864996 9.640915 4.709860 5.970737 3.457920 3.925555 7.214322 6.203808 5.363516 5.028119 2.163936 7.375627 3.428362 6.394974 1.095571 2.186629 8.559693 7.268834 5.968083 4.417519 2.460151 4.343590 6.899878 0.000000 9.668540 8.710072 10.033106 5.431114 6.264635 3.967459 3.455034 7.700326 5.900169 4.663596 6.309171 3.443759 8.300812 2.170594 7.676995 2.189717 1.095175 8.804030 6.803701 4.804160 6.077764 4.327911 2.511268 8.434871 2.516777 0.000000 1.032896 3.593263 1.569867 4.705201 3.942055 6.155200 6.830570 2.495473 4.974280 6.291120 4.386107 7.164323 1.951844 8.258843 3.233622 8.509831 9.003521 2.258659 4.914668 7.115592 5.330900 7.046851 8.878811 3.555814 9.310240 10.094284 0.000000 4.602869 0.996417 2.283451 5.417213 3.987541 6.412454 6.246990 3.280947 3.778239 5.034382 6.099184 7.806635 4.386450 7.516647 5.697370 8.826163 8.705801 1.938996 2.903666 5.304935 7.189077 8.219940 7.670238 6.546182 9.861387 9.667985 3.807738 0.000000 0.9672083 0.2695744 0.2108176 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8256 NPrTT= 43186 LenC2= 7435 LenP2D= 25100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -801.956028770546 -801.959115240661 -0.003086470115 -802.139274479312 -0.180159238651 -801.570148659723 0.569125819589 -802.206884048947 -0.636735389225 -802.254042283802 -0.047158234855 -802.256947996424 -0.002905712622 -802.256987933835 -0.000039937410 -802.257013487380 -0.000025553546 -802.257015739108 -0.000002251727 -802.256926776558 0.000088962550 -802.256926948168 -0.000000171611 -802.256926921180 0.000000026988 -802.256927038488 -0.000000117308 -802.256927048250 -0.000000009763 -802.256927048733 -0.000000000482 -802.256927048810 -0.000000000077 -802.256927048819 -0.000000000010 -802.256927049 18 7.996437790878e+02 -4.296804552526e+03 1.482430288257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.59266730e-01 3.84528533e-01 5.85921430e-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 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 0.016939297 -0.024084548 0.000627939 0.001399408 -0.000758936 0.030827056 0.019349188 0.017137041 -0.030231400 0.002602898 -0.011475382 -0.000686727 0.006914480 -0.008059126 0.000171285 -0.008141007 -0.011166047 0.000283422 -0.012699658 -0.001847741 -0.000017418 0.000654729 -0.012265341 0.002925510 -0.026498453 0.037049503 0.000210149 0.037042320 0.018889185 -0.000216169 0.002020344 -0.007194964 0.000246264 -0.001667791 -0.010939386 0.000065378 -0.004828709 0.014283477 -0.000195263 -0.017538752 0.003554989 0.000086788 -0.020435587 -0.020479892 -0.000205118 0.007971476 -0.022150594 0.000100199 -0.009988304 0.022479734 -0.000077469 -0.015119849 -0.002456443 -0.001933986 0.006662612 0.001111184 -0.000316877 -0.004139583 0.003925774 -0.000063913 -0.005020464 -0.002409631 0.000054323 0.004413687 -0.005036933 0.000008123 0.002083518 0.005947161 -0.000074429 0.004021552 -0.003440072 0.000028139 -0.003563092 -0.005145431 0.000054825 -0.006392904 0.002177394 0.000012023 0.014548472 0.011623571 -0.001019925 0.009410171 0.010731455 -0.000662729 0.037049503 0.011848432 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -802.297645896167 -802.297687514728 -0.000041618560 -802.297686853202 0.000000661526 -802.297699629736 -0.000012776534 -802.297699563658 0.000000066078 -802.297699790566 -0.000000226908 -802.297699859065 -0.000000068499 -802.297699865796 -0.000000006732 -802.297699865972 -0.000000000176 -802.297699866038 -0.000000000066 -802.297699866054 -0.000000000016 -802.297699866 11 7.984367926938e+02 -4.260265428362e+03 1.464952346545e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 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 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 -18.828842 -18.787420 -18.783501 -10.056578 -9.991125 -9.941871 -9.940785 -9.929945 -9.928432 -9.927678 -9.922738 -9.917746 -9.914870 -9.914398 -9.913897 -9.913450 -9.913073 -9.906361 -1.037852 -0.981775 -0.942056 -0.813504 -0.782595 -0.742950 -0.725691 -0.702157 -0.672376 -0.661057 -0.619098 -0.585149 -0.576559 -0.561211 -0.544720 -0.502299 -0.489724 -0.475570 -0.465018 -0.457471 -0.432090 -0.420454 -0.418437 -0.408682 -0.404088 -0.393161 -0.376925 -0.371915 -0.366237 -0.357423 -0.352990 -0.351918 -0.337546 -0.319561 -0.311781 -0.303766 -0.291369 -0.291186 -0.284923 -0.255059 -0.250643 -0.244359 -0.208534 -0.200224 -0.106700 -0.072757 -0.054545 -0.031021 0.005150 0.026394 0.028270 0.078401 0.086832 0.096991 0.101395 0.116797 0.123799 0.127294 0.133159 0.136912 0.148811 0.149452 0.165473 0.178555 0.192071 0.197726 0.206389 0.211918 0.221848 0.228433 0.231592 0.239954 0.241830 0.263391 0.263845 0.274926 0.280215 0.281568 0.299506 0.300995 0.310425 0.315988 0.324187 0.326340 0.339357 0.341654 0.344538 0.349017 0.360741 0.364557 0.370305 0.375791 0.382333 0.386292 0.389507 0.397215 0.397690 0.404109 0.406127 0.419181 0.425659 0.426631 0.430858 0.437956 0.450203 0.467078 0.483692 0.486098 0.498135 0.519997 0.527751 0.544741 0.565689 0.575886 0.579736 0.598016 0.605897 0.610933 0.618042 0.642483 0.645464 0.648437 0.653977 0.663405 0.718221 0.730175 0.739773 0.751408 0.765612 0.786237 0.795505 0.828313 0.846528 0.856089 0.894281 0.917686 0.933437 0.948049 0.960528 0.971644 0.993491 0.996786 1.013431 1.024918 1.035806 1.036790 1.071948 1.088407 1.112628 1.132206 1.157655 1.168297 1.204260 1.218407 1.247543 1.281182 1.347098 1.369814 1.419850 1.490698 1.519977 1.590802 1.736951 1.759446 22.221855 22.436508 22.494381 22.502271 22.561215 22.583382 22.593922 22.629528 22.670729 22.685153 22.717113 22.746851 22.764025 22.776859 22.802781 41.454553 41.531231 41.541579 29.115745 29.115540 29.117140 15.956875 15.955742 15.953683 15.954293 15.953126 15.953235 15.953690 15.953023 15.953320 15.955315 15.953550 15.954237 15.954716 15.955131 15.952949 2.474213 2.535663 2.868857 1.496536 1.541799 1.547168 1.654977 1.635672 1.722624 1.686134 1.750050 1.604959 1.624420 1.555673 1.555526 1.667269 1.343506 1.558390 1.656768 1.411259 1.991876 1.425647 1.446645 1.468833 1.525771 1.331973 1.616030 1.222991 1.438013 1.767276 1.242015 1.585605 1.724716 1.880323 1.225885 1.672450 2.091970 1.828930 1.178250 1.300239 2.576619 1.303955 1.387198 1.432415 1.830345 1.489255 1.608290 1.558301 1.771366 1.637892 1.607582 1.462027 1.863362 1.620948 1.244757 1.844354 1.136793 1.641227 1.334483 1.861458 1.967254 1.962486 1.522732 1.520294 1.422828 1.770547 1.668486 1.127040 1.244945 1.250951 1.339339 1.133465 1.237406 1.738139 1.309779 1.752379 1.490545 1.314268 1.324018 1.862792 1.561689 1.400680 2.032421 2.088171 2.113631 1.856474 1.471713 1.555387 1.683088 1.453127 1.411973 2.146020 2.213626 1.784183 2.026384 2.396068 1.487212 2.240954 2.302652 1.535395 2.022526 1.524269 2.432715 1.664724 2.346883 2.139608 2.197359 1.536717 1.583091 2.347100 2.556556 1.607096 2.417392 2.352756 2.248085 1.674432 2.544383 2.486657 3.031657 2.563308 2.423929 3.526446 2.690051 2.625408 2.889035 2.591573 2.275313 2.140710 2.598339 2.227248 2.873983 2.539793 2.152151 2.343150 2.573226 2.778136 2.883835 2.979175 2.856315 2.832139 2.906073 2.828206 2.822051 2.862743 3.069522 2.845748 2.883078 2.883363 2.859148 2.646372 2.981986 2.812209 2.971879 3.037984 3.011516 2.980998 2.836012 2.934825 2.865697 2.898023 3.044124 4.855675 5.213176 5.097857 57.413379 57.406726 57.401436 57.406393 57.401592 57.399855 57.408827 57.411952 57.403968 57.403179 57.401553 57.398724 57.384341 57.397430 57.376690 105.851929 105.843711 105.842709 7.984367926938D+02 PT4221.600S 2017-09-13T16:20:14.000+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 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 -0.385598 -0.360910 -0.182112 0.271879 0.322963 0.185839 0.459372 0.097025 -0.443759 -0.536164 -0.397567 -0.374279 0.129473 -0.447593 -0.407205 -0.258384 -0.252746 -0.109961 0.241800 0.241654 0.234894 0.225945 0.246371 0.260835 0.234680 0.236534 0.381001 0.386012 0.00000 -9.94187 -9.94078 -9.92995 -9.92843 -9.92768 -9.92274 -9.91775 -9.91487 -9.91440 -9.91390 -9.91345 -9.91307 -9.90636 -1.03785 -0.98178 -0.94206 -0.81350 -0.78259 -0.74295 -0.72569 -0.70216 -0.67238 -0.66106 -0.61910 -0.58515 -0.57656 -0.56121 -0.54472 -0.50230 -0.48972 -0.47557 -0.46502 -0.45747 -0.43209 -0.42045 -0.41844 -0.40868 -0.40409 -0.39316 -0.37693 -0.37192 -0.36624 -0.35742 -0.35299 -0.35192 -0.33755 -0.31956 -0.31178 -0.30377 -0.29137 -0.29119 -0.28492 -0.25506 -0.25064 -0.24436 -0.20853 -0.20022 -0.10670 -0.07276 -0.05455 -0.03102 0.00515 0.02639 0.02827 0.07840 0.08683 0.09699 0.10140 0.11680 0.12380 0.12729 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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 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 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 1.13230 0.85941 0.94872 0.89735 1.00078 1.21582 1.24078 0.20717 0.38622 0.49821 1.13234 0.85937 0.95239 0.89317 1.16410 1.01610 1.27227 0.39001 0.24914 0.51380 1.13247 0.85927 0.96044 0.88741 1.05070 1.25712 1.08541 0.23863 0.45707 0.42939 1.17430 0.81376 0.74616 0.48692 0.91098 0.91024 0.79436 -0.15886 -0.16025 0.22185 1.17437 0.81375 0.74991 0.50797 0.89841 0.92779 0.76384 -0.20543 -0.14585 0.20087 1.17434 0.81373 0.74976 0.49025 0.91201 0.91871 0.77280 -0.09160 -0.11610 0.21549 1.17434 0.81380 0.75431 0.45546 0.92579 0.91490 0.77236 -0.08872 -0.36858 0.20527 1.17420 0.81395 0.73500 0.48033 0.89490 0.87668 0.87394 -0.13818 -0.00167 0.28791 1.17434 0.81394 0.74931 0.58409 0.95263 0.92404 0.75123 0.09693 0.13503 0.23877 1.17438 0.81393 0.75128 0.57265 0.93329 0.93224 0.74619 0.19172 0.14502 0.24832 1.17439 0.81394 0.75573 0.55215 0.94482 0.93406 0.73018 0.14353 0.10081 0.23205 1.17435 0.81400 0.75049 0.54359 0.92053 0.93450 0.76463 0.02204 0.17117 0.24962 1.17449 0.81383 0.77557 0.37369 0.81077 0.94354 0.76098 0.02602 0.05571 0.18306 1.17438 0.81398 0.75279 0.55838 0.91519 0.94209 0.75606 0.07327 0.20433 0.25003 1.17432 0.81405 0.74900 0.55463 0.91901 0.93481 0.78296 0.07141 0.15661 0.24435 1.17441 0.81410 0.75398 0.53659 0.92958 0.92310 0.75127 0.06989 0.05879 0.24486 1.17440 0.81414 0.75370 0.53947 0.94220 0.91126 0.75461 0.13893 -0.02157 0.24366 1.17462 0.81380 0.80012 0.25061 0.88903 0.81078 0.74052 0.10555 0.06444 0.17069 0.51101 0.17783 0.51562 0.24845 0.51873 0.25063 0.51976 0.26210 0.51613 0.23907 0.51042 0.22757 0.51596 0.25495 0.51581 0.25266 0.44056 0.16675 0.46694 0.13847 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 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 -0.386765 -0.442698 -0.357918 0.260547 0.314365 0.160620 0.441064 0.002957 -0.420312 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AuxInfo=1/0/N:17,16,14,12,10,9,11,15,7,6,4,5,13,8,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s1s8;s7;s11s13;s12;s14s16;s2s3s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000178502 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1586999999999 0 1 AuxInfo=1/0/N:17,16,14,12,10,9,11,15,7,6,4,5,13,8,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s1s8;s7;s11s13;s12;s14s16;s2s3s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18045.inp" -scrdir="/scratch/" chk=000178502-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178502 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000412 0.000081 0.026582 0.005689 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.5785825621 200 472 200 62 62 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 28 28 28 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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,12,10,9,11,15,7,6,4,5,13,8,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s1s8;s7;s11s13;s12;s14s16;s2s3s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.212455 0.000000 2.495625 2.283882 0.000000 4.238115 4.446817 4.931820 0.000000 3.784383 3.008977 3.780766 1.443419 0.000000 5.701097 5.416395 6.265315 1.464192 2.525590 0.000000 6.563531 5.274645 6.613782 2.505394 2.900572 1.441630 0.000000 2.480715 2.465948 2.426748 2.506237 1.459336 3.853432 4.359798 0.000000 5.024303 2.810407 4.388965 2.477290 1.446212 2.868298 2.468857 2.548232 0.000000 6.240123 4.108476 5.772601 2.847718 2.468989 2.478952 1.437991 3.812881 1.384541 0.000000 3.650889 5.208541 5.063370 1.433220 2.474919 2.518011 3.821557 2.848366 3.784693 4.280733 0.000000 6.559629 6.813073 7.480322 2.548529 3.854670 1.431779 2.457641 5.054604 4.298752 3.771433 2.981815 0.000000 1.371363 3.730942 2.789736 2.869702 2.501145 4.333672 5.205264 1.441450 3.844649 4.969766 2.437231 5.243476 0.000000 7.969033 6.570723 8.025697 3.819073 4.330599 2.489873 1.430114 5.789874 3.770254 2.495589 5.007253 2.824865 6.603867 0.000000 2.370157 4.942987 4.212978 2.471175 2.869705 3.802153 4.976450 2.484307 4.314978 5.144145 1.388131 4.369826 1.423309 6.261275 0.000000 7.940587 7.830887 8.724694 3.827038 4.995087 2.470058 2.829984 6.303159 5.133033 4.267950 4.382469 1.400874 6.609453 2.437674 5.770556 0.000000 8.573434 7.733443 8.973335 4.335939 5.196478 2.872339 2.459125 6.622408 4.927593 3.774940 5.238747 2.455421 7.205637 1.397834 6.598077 1.425738 0.000000 2.822541 1.390025 1.287881 3.891915 2.606869 5.129826 5.365263 1.464840 3.101609 4.485671 4.307110 6.418679 2.447674 6.765807 3.773006 7.599876 7.758016 0.000000 5.185476 2.024775 4.006989 3.461537 2.189745 3.956704 3.450067 2.770722 1.088435 2.144012 4.659044 5.386891 4.200057 4.638589 4.957281 6.189752 5.884186 2.764449 0.000000 7.166123 4.483383 6.413064 3.944487 3.459841 3.465454 2.183989 4.695784 2.149601 1.096769 5.377486 4.639001 5.947391 2.707274 6.215391 4.889490 4.100590 5.135427 2.466529 0.000000 4.501552 6.289725 6.120110 2.191766 3.468437 2.740647 4.172923 3.941263 4.665286 4.926910 1.093109 2.634096 3.415706 5.137312 2.131800 3.978963 5.070553 5.398581 5.614910 6.008103 0.000000 6.316689 7.245476 7.588566 2.803529 4.236613 2.198452 3.460249 5.212135 4.972043 4.669992 2.670151 1.093903 5.095008 3.918204 3.989206 2.146374 3.433660 6.651449 6.048964 5.612575 1.958068 0.000000 8.692071 6.782636 8.470613 4.684223 4.943963 3.473941 2.180324 6.383808 4.091332 2.709862 5.963851 3.921219 7.348625 1.096440 7.154276 3.438749 2.170433 7.186447 4.770143 2.457858 6.179545 5.014636 0.000000 2.545582 5.868519 4.811926 3.471093 3.962290 4.693066 5.956826 3.458047 5.407814 6.215117 2.176205 5.028307 2.159759 7.180712 1.092935 6.413356 7.381142 4.607427 6.031399 7.293391 2.482454 4.440472 8.120113 0.000000 8.664612 8.864995 9.640914 4.709859 5.970737 3.457919 3.925554 7.214321 6.203807 5.363516 5.028119 2.163935 7.375626 3.428362 6.394973 1.095570 2.186628 8.559693 7.268833 5.968083 4.417518 2.460151 4.343590 6.899877 0.000000 9.668540 8.710072 10.033105 5.431114 6.264635 3.967459 3.455034 7.700325 5.900169 4.663596 6.309171 3.443758 8.300811 2.170594 7.676994 2.189717 1.095175 8.804030 6.803700 4.804160 6.077763 4.327911 2.511268 8.434870 2.516776 0.000000 1.032897 3.593263 1.569867 4.705201 3.942055 6.155200 6.830570 2.495473 4.974280 6.291119 4.386106 7.164323 1.951844 8.258843 3.233622 8.509831 9.003521 2.258659 4.914669 7.115592 5.330900 7.046851 8.878811 3.555813 9.310240 10.094284 0.000000 4.602869 0.996418 2.283451 5.417213 3.987541 6.412454 6.246990 3.280947 3.778240 5.034383 6.099183 7.806635 4.386450 7.516647 5.697370 8.826163 8.705801 1.938995 2.903667 5.304936 7.189078 8.219940 7.670238 6.546181 9.861387 9.667985 3.807738 0.000000 C15H10O3 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 0 228.1586999999999 AuxInfo=1/0/N:17,16,14,12,10,9,11,15,7,6,4,5,13,8,18,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28OOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s4;s4;s6;s5;s5;s7s9;s4;s6;s1s8;s7;s11s13;s12;s14s16;s2s3s8;s9;s10;s11;s12;s14;s15;s16;s17;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9672082 0.2695744 0.2108176 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= 8256 NPrTT= 43186 LenC2= 7435 LenP2D= 25100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.64D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -802.027486388496 -802.030397309492 -0.002910920996 -802.204304696702 -0.173907387211 -802.228732408534 -0.024427711831 -802.293704976899 -0.064972568366 -802.297098140472 -0.003393163573 -802.297641337881 -0.000543197409 -802.297712276558 -0.000070938677 -802.297733695838 -0.000021419279 -802.297725379870 0.000008315968 -802.297724858487 0.000000521382 -802.297725644625 -0.000000786138 -802.297725676540 -0.000000031914 -802.297725695358 -0.000000018819 -802.297725696606 -0.000000001247 -802.297725696688 -0.000000000082 -802.297725696709 -0.000000000022 -802.297725696707 0.000000000003 -802.297725697 18 7.984365579170e+02 -4.260264780371e+03 1.464951914195e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.83D-15 1.15D-09 XBig12= 1.09D+03 1.72D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.83D-15 1.15D-09 XBig12= 2.04D+02 2.59D+00. 84 vectors produced by pass 2 Test12= 9.83D-15 1.15D-09 XBig12= 1.93D+00 1.47D-01. 84 vectors produced by pass 3 Test12= 9.83D-15 1.15D-09 XBig12= 1.73D-03 4.20D-03. 76 vectors produced by pass 4 Test12= 9.83D-15 1.15D-09 XBig12= 3.71D-07 4.13D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.15D-09 XBig12= 1.68D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 9.83D-15 1.15D-09 XBig12= 5.53D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 431 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.794 -4.488 194.899 0.045 0.082 65.511 668.780 -29.175 465.066 0.220 0.266 98.599 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1705.200S 2017-09-13T16:27:28.000+02:00 -18.82884 -18.78742 -18.78350 -10.05658 -9.99113 -9.94188 -9.94079 -9.92995 -9.92844 -9.92769 -9.92274 -9.91775 -9.91488 -9.91440 -9.91390 -9.91345 -9.91308 -9.90637 -1.03785 -0.98178 -0.94206 -0.81351 -0.78260 -0.74295 -0.72569 -0.70216 -0.67238 -0.66106 -0.61910 -0.58515 -0.57656 -0.56121 -0.54472 -0.50230 -0.48973 -0.47557 -0.46502 -0.45747 -0.43209 -0.42046 -0.41844 -0.40869 -0.40409 -0.39316 -0.37693 -0.37192 -0.36624 -0.35743 -0.35300 -0.35192 -0.33755 -0.31956 -0.31179 -0.30377 -0.29137 -0.29119 -0.28493 -0.25506 -0.25065 -0.24436 -0.20854 -0.20023 -0.10670 -0.07276 -0.05455 -0.03103 0.00515 0.02639 0.02827 0.07839 0.08683 0.09697 0.10138 0.11679 0.12379 0.12728 0.13315 0.13691 0.14881 0.14944 0.16546 0.17853 0.19205 0.19772 0.20639 0.21189 0.22183 0.22840 0.23157 0.23994 0.24176 0.26336 0.26380 0.27492 0.28019 0.28152 0.29946 0.30096 0.31042 0.31598 0.32418 0.32634 0.33935 0.34167 0.34452 0.34899 0.36073 0.36455 0.37030 0.37578 0.38233 0.38628 0.38949 0.39718 0.39765 0.40410 0.40611 0.41916 0.42562 0.42662 0.43085 0.43796 0.45020 0.46708 0.48370 0.48609 0.49814 0.52000 0.52775 0.54476 0.56569 0.57590 0.57975 0.59800 0.60590 0.61094 0.61804 0.64249 0.64547 0.64844 0.65398 0.66343 0.71823 0.73018 0.73978 0.75141 0.76562 0.78624 0.79551 0.82832 0.84655 0.85610 0.89427 0.91766 0.93341 0.94804 0.96052 0.97163 0.99344 0.99677 1.01343 1.02491 1.03580 1.03676 1.07192 1.08836 1.11260 1.13216 1.15761 1.16827 1.20425 1.21836 1.24754 1.28117 1.34706 1.36980 1.41985 1.49069 1.51997 1.59080 1.73697 1.75944 22.22185 22.43650 22.49438 22.50226 22.56121 22.58338 22.59391 22.62952 22.67072 22.68515 22.71710 22.74684 22.76402 22.77685 22.80277 41.45455 41.53123 41.54158 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 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 -0.386749 -0.442702 -0.357923 0.260423 0.314298 0.160592 0.441148 0.002952 -0.420198 -0.509062 -0.381552 -0.344964 0.082306 -0.440538 -0.401194 -0.256558 -0.250774 0.179877 0.311126 0.235950 0.230633 0.218167 0.244815 0.262030 0.229082 0.231532 0.392696 0.394589 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 0.005947 -0.048113 -0.357923 0.260423 0.314298 0.160592 0.441148 0.002952 -0.109072 -0.273113 -0.150919 -0.126797 0.082306 -0.195722 -0.139164 -0.027476 -0.019243 0.179877 0.00000 9.20629919e-01 -5.55108981e-01 1.53783923e-03 3.10793544e+02 -4.48843270e+00 1.94899453e+02 4.54229323e-02 8.22834229e-02 6.55113049e+01 -0.0006 -0.0003 0.0005 6.5859 6.7881 14.2816 47.4528 61.4062 105.4941 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.3783 61.3581 105.4938 141.3364 186.8372 203.8737 237.8242 267.2511 332.6857 333.8659 369.2721 405.7458 423.4665 441.7956 450.2318 497.9221 534.0204 539.1804 541.4495 562.3233 589.8393 604.9863 638.8073 664.3304 682.5060 709.0824 747.5463 762.9199 778.8486 804.1673 843.0712 843.8865 855.8158 861.5502 892.6898 917.8443 957.9825 978.4606 985.4168 991.1327 1008.6858 1017.0691 1042.7836 1080.0074 1137.6793 1163.2505 1175.5646 1183.5169 1239.7021 1247.7210 1254.8281 1272.7457 1282.1159 1322.4891 1357.0151 1380.5318 1409.0091 1418.9519 1433.8130 1445.1232 1455.0915 1496.8848 1525.3658 1564.9858 1597.2377 1606.3306 1622.7946 1630.7582 2829.3213 3123.6156 3127.6016 3134.4030 3150.9162 3159.8904 3168.1968 3183.8163 3215.1404 3500.2371 5.3168 6.9489 4.8646 6.2927 6.2641 5.1792 4.1686 6.5476 4.7344 7.8427 7.3403 3.4901 5.9910 7.2921 3.1667 6.3928 2.5658 3.2976 5.3568 6.1009 7.6399 1.3647 3.5067 4.7777 6.0047 4.9836 2.5670 1.5147 6.3884 2.1982 6.4622 1.4703 1.9637 4.7034 1.9181 1.0706 1.4011 1.3820 4.7320 1.3319 1.3706 6.6038 2.2850 2.6366 1.5743 1.4085 1.2667 1.2222 2.1518 1.6281 1.6732 1.9980 3.0624 2.5097 4.5368 4.6682 4.1823 3.0286 2.8989 2.7150 2.2523 3.6189 3.5407 7.0321 3.8045 4.8426 5.2092 6.0704 1.0705 1.0870 1.0903 1.0887 1.0932 1.0904 1.0967 1.0969 1.0926 1.0634 0.0070 0.0154 0.0319 0.0741 0.1288 0.1268 0.1389 0.2755 0.3087 0.5151 0.5897 0.3385 0.6330 0.8386 0.3782 0.9338 0.4311 0.5648 0.9253 1.1366 1.5660 0.2943 0.8431 1.2423 1.6480 1.4764 0.8452 0.5194 2.2832 0.8375 2.7062 0.6169 0.8474 2.0569 0.9006 0.5314 0.7576 0.7795 2.7073 0.7709 0.8216 4.0248 1.4639 1.8120 1.2006 1.1230 1.0313 1.0087 1.9484 1.4934 1.5522 1.9069 2.9660 2.5861 4.9223 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