Gaussian 09 GINC-KIMIK2025 CBGUSER 000076571 EM64L-G09RevD.01 10-Jun-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 200.14859999999993 0 1 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25899.inp" -scrdir="/scratch/" chk=000076571.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000076571 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 15 16 5 12 12 4 5 8 9 11 10 7 12 17 18 15 19 20 14 21 13 22 13 23 16 24 25 16 29 26 27 28 30 1.366 1.406 1.2235 1.4151 1.4044 1.4044 1.4045 1.4044 1.3951 1.5265 1.5128 1.0955 1.0958 1.5199 1.0966 1.0967 1.3953 1.0876 1.3952 1.0879 1.3917 1.0869 1.3952 1.0881 1.0861 1.3916 1.0861 1.0947 1.0947 1.0946 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 3 3 9 1 1 3 7 7 7 12 12 17 6 6 6 15 15 19 3 3 14 4 4 13 5 5 13 4 4 16 1 1 2 9 9 10 8 8 16 7 7 7 26 26 27 11 11 14 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 12 5 8 8 9 11 11 3 10 10 12 17 18 17 18 18 15 19 20 19 20 20 14 21 21 13 22 22 13 23 23 16 24 24 2 6 6 10 25 25 16 29 29 26 27 28 27 28 28 14 30 30 114.0537 119.2828 119.276 121.4411 119.2696 119.2818 121.4487 121.3635 117.9483 120.6882 111.9266 109.8541 109.7604 108.1609 108.0005 109.0712 111.5171 109.924 109.9682 109.3479 109.213 106.7492 120.6792 121.3255 117.9949 120.672 120.5386 118.7894 120.027 120.4275 119.5454 120.6698 120.5447 118.7855 125.4161 109.1743 125.4096 120.0604 119.9401 119.9994 120.0396 119.9524 120.008 110.9878 111.0116 110.268 108.3142 108.0809 108.072 120.0536 119.9436 120.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 9 9 1 1 3 3 12 12 12 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 3 3 21 21 4 4 22 22 5 5 23 23 4 4 24 24 8 8 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 5 5 12 12 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 10 2 6 9 11 9 11 1 10 1 10 14 21 14 21 13 22 13 22 16 24 16 24 13 23 13 23 15 19 20 15 19 20 15 19 20 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 16 29 16 29 10 25 10 25 9 25 9 25 14 30 14 30 11 30 11 30 89.9696 -90.0021 -0.0054 179.9972 0.0183 -179.9956 179.9816 -0.0323 179.9968 -0.0323 0.0344 -179.9947 0.0346 -179.7347 179.9971 0.2278 0.0028 179.9953 -179.983 0.0095 0.0054 -179.9866 179.9913 -0.0008 179.9967 -0.0651 0.0248 179.963 -178.6237 59.93 -57.3176 61.2058 -60.2405 -177.4882 -58.7179 179.8358 62.5881 178.9947 -1.0026 -59.8508 120.1518 58.0638 -121.9335 -60.1859 60.3365 -179.9226 61.5944 -177.8832 -58.1423 178.0699 -61.4077 58.3332 -0.0096 -179.9547 179.7672 -0.1779 -0.0105 179.9996 179.9968 0.0069 -0.0032 179.9867 -179.942 0.0479 0.0198 179.9954 -179.988 -0.0125 -0.0178 -179.9934 179.9272 -0.0483 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7006 LenP2D= 23233. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.14D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00383 0.00502 0.00581 0.01620 0.01971 0.01985 0.02002 0.02068 0.02088 0.02092 0.02094 0.02114 0.02149 0.02164 0.02169 0.02179 0.02207 0.02328 0.02647 0.03646 0.03720 0.04565 0.04905 0.05092 0.05569 0.05600 0.08238 0.09358 0.12138 0.13232 0.13836 0.15208 0.15843 0.15960 0.15987 0.16000 0.16004 0.16007 0.16034 0.16103 0.19185 0.21399 0.21977 0.22000 0.22139 0.22801 0.22890 0.23890 0.24293 0.24740 0.25923 0.29370 0.30415 0.30565 0.34042 0.34056 0.34111 0.34174 0.34231 0.34272 0.34304 0.34576 0.34892 0.35027 0.35082 0.35133 0.35255 0.35270 0.35435 0.35613 0.38148 0.41417 0.41992 0.43870 0.44201 0.45474 0.45524 0.45794 0.46223 0.46473 0.51100 0.72473 0.90408 RFO step: Lambda=-2.46052194D-08. 1 2 3 0.00139856 0.00000154 0.00000000 0.00000118 0.00000007 0.00000007 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 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 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 2.69936 2.67229 2.35684 2.73732 2.72351 2.70841 2.71048 2.71054 2.64218 2.91373 2.87179 2.09543 2.09214 2.91529 2.08939 2.09042 2.64056 2.06564 2.63474 2.07110 2.70302 2.05921 2.63840 2.07209 2.06958 2.70367 2.07032 2.09097 2.09087 2.08773 2.07020 2.19823 2.05933 2.08084 2.14301 2.08554 2.07309 2.12455 1.97124 2.18371 2.12824 1.97386 1.92962 1.94076 1.88117 1.88998 1.84269 1.95074 1.90641 1.90723 1.92419 1.92189 1.85061 2.10327 2.07161 2.10830 2.10051 2.07771 2.10496 2.07558 2.10521 2.10239 2.11098 2.06999 2.10221 2.17778 1.89611 2.20928 2.11716 2.09899 2.06703 2.10282 2.09332 2.08705 1.94184 1.94343 1.93682 1.87972 1.87953 1.87965 2.09536 2.09877 2.08905 -3.13190 0.01051 -0.01620 3.12022 0.00021 -3.14136 -3.14150 0.00012 -3.14138 -0.00058 0.00033 3.14113 0.00005 -3.14122 3.14153 0.00025 0.00003 3.14129 -3.14159 -0.00033 -0.00016 3.14154 3.14146 -0.00003 3.14139 0.00001 0.00068 -3.14070 3.11155 0.97746 -1.03989 1.00028 -1.13382 3.13202 -1.04076 3.10833 1.09099 3.02656 -0.12033 -1.11813 2.01817 0.86750 -2.27938 -1.05065 1.04646 3.14010 1.07322 -3.11285 -1.01921 3.10922 -1.07685 1.01679 -0.00019 3.14155 3.14107 -0.00036 0.00007 3.14127 -3.14118 0.00001 -0.00043 3.14156 3.14095 -0.00025 0.00002 3.14152 3.14151 -0.00018 0.00016 -3.14135 -3.14159 0.00009 -0.00002 0.00006 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00018 0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00005 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00006 0.00011 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00211 0.00238 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00001 0.00026 0.00000 0.00021 -0.00005 0.00000 -0.00004 0.00005 0.00001 0.00002 0.00010 0.00003 0.00011 -0.00001 0.00001 -0.00003 0.00000 -0.00025 -0.00041 0.00004 -0.00012 0.00037 0.00038 0.00037 0.00042 0.00043 0.00042 0.00042 0.00043 0.00042 0.00031 0.00029 0.00025 0.00023 0.00027 0.00025 -0.00008 -0.00010 -0.00009 -0.00010 -0.00012 -0.00011 -0.00009 -0.00011 -0.00010 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00011 -0.00006 0.00003 -0.00005 -0.00014 0.00010 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 2.69932 2.67257 2.35676 2.73731 2.72351 2.70841 2.71045 2.71055 2.64220 2.91374 2.87175 2.09543 2.09210 2.91529 2.08938 2.09041 2.64054 2.06564 2.63474 2.07109 2.70298 2.05920 2.63838 2.07209 2.06958 2.70367 2.07031 2.09097 2.09086 2.08773 2.07019 2.19805 2.05936 2.08083 2.14299 2.08554 2.07309 2.12456 1.97129 2.18370 2.12819 1.97385 1.92959 1.94077 1.88116 1.89001 1.84270 1.95075 1.90638 1.90724 1.92420 1.92187 1.85063 2.10328 2.07158 2.10832 2.10050 2.07773 2.10496 2.07561 2.10519 2.10238 2.11099 2.06998 2.10221 2.17772 1.89606 2.20939 2.11717 2.09899 2.06703 2.10281 2.09333 2.08704 1.94183 1.94340 1.93683 1.87972 1.87954 1.87967 2.09536 2.09878 2.08904 -3.12979 0.01288 -0.01620 3.12021 0.00018 -3.14140 -3.14148 0.00013 -3.14112 -0.00058 0.00054 3.14108 0.00005 -3.14126 3.14158 0.00026 0.00005 3.14139 -3.14156 -0.00022 -0.00017 3.14155 3.14143 -0.00003 3.14114 -0.00040 0.00072 -3.14081 3.11192 0.97783 -1.03952 1.00070 -1.13339 3.13244 -1.04034 3.10876 1.09140 3.02686 -0.12004 -1.11788 2.01840 0.86777 -2.27913 -1.05073 1.04636 3.14001 1.07312 -3.11297 -1.01932 3.10913 -1.07696 1.01669 -0.00019 3.14152 3.14112 -0.00036 0.00010 3.14138 -3.14124 0.00005 -0.00048 3.14142 3.14106 -0.00023 0.00004 3.14154 3.14150 -0.00019 0.00015 -3.14135 -3.14156 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000010 0.006549 0.001399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.656773e-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 1 1 2 3 3 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 11 11 13 14 14 15 15 15 16 5 12 12 4 5 8 9 11 10 7 12 17 18 15 19 20 14 21 13 22 13 23 16 24 25 16 29 26 27 28 30 1.4284 1.4141 1.2472 1.4485 1.4412 1.4332 1.4343 1.4344 1.3982 1.5419 1.5197 1.1089 1.1071 1.5427 1.1057 1.1062 1.3973 1.0931 1.3942 1.096 1.4304 1.0897 1.3962 1.0965 1.0952 1.4307 1.0956 1.1065 1.1064 1.1048 1.0955 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 5 3 3 9 1 1 3 7 7 7 12 12 17 6 6 6 15 15 19 3 3 14 4 4 13 5 5 13 4 4 16 1 1 2 9 9 10 8 8 16 7 7 7 26 26 27 11 11 14 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 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 15 15 15 16 16 16 12 5 8 8 9 11 11 3 10 10 12 17 18 17 18 18 15 19 20 19 20 20 14 21 21 13 22 22 13 23 23 16 24 24 2 6 6 10 25 25 16 29 29 26 27 28 27 28 28 14 30 30 125.9494 117.9911 119.2232 122.7857 119.4928 118.7795 121.7277 112.9435 125.1172 121.9393 113.0939 110.5594 111.1975 107.7833 108.2877 105.5785 111.7691 109.2291 109.2762 110.2482 110.1161 106.0322 120.5087 118.6946 120.7967 120.3502 119.0442 120.6056 118.9222 120.6195 120.4583 120.9504 118.6018 120.4478 124.7774 108.6394 126.5825 121.3044 120.2634 118.4322 120.4826 119.9383 119.5791 111.2594 111.3501 110.9717 107.6997 107.6891 107.6961 120.0556 120.2508 119.6936 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 5 8 8 4 4 8 8 4 4 5 5 3 3 11 11 3 3 9 9 1 1 3 3 12 12 12 17 17 17 18 18 18 7 7 17 17 18 18 6 6 6 19 19 19 20 20 20 3 3 21 21 4 4 22 22 5 5 23 23 4 4 24 24 8 8 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 5 5 12 12 4 4 4 4 5 5 5 5 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 3 10 2 6 9 11 9 11 1 10 1 10 14 21 14 21 13 22 13 22 16 24 16 24 13 23 13 23 15 19 20 15 19 20 15 19 20 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 16 29 16 29 10 25 10 25 9 25 9 25 14 30 14 30 11 30 11 -179.4448 0.602 -0.9282 178.7754 0.0121 -179.9864 -179.9945 0.0069 -179.988 -0.0332 0.0189 179.9737 0.0031 -179.9787 179.9961 0.0143 0.0016 179.9825 -179.9998 -0.0189 -0.0091 179.9969 179.9924 -0.0016 179.9883 0.0005 0.0392 -179.9487 178.2787 56.0041 -59.5813 57.3118 -64.9628 179.4518 -59.6311 178.0943 62.5089 173.4089 -6.8942 -64.0641 115.6327 49.7041 -130.5991 -60.1977 59.9579 179.9147 61.4912 -178.3532 -58.3963 178.1453 -61.6991 58.2578 -0.0112 179.9978 179.9703 -0.0208 0.0043 179.9814 -179.9763 0.0008 -0.0244 179.998 179.9635 -0.0141 0.0012 179.9961 179.9951 -0.01 0.0091 -179.9858 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338227 0.000000 2.415650 3.331108 0.000000 3.694013 4.332445 1.415124 0.000000 1.366015 2.683457 1.404417 2.432929 0.000000 2.379578 2.435193 4.496814 5.823741 3.634830 0.000000 3.742203 2.823027 5.602567 6.858077 4.840906 1.526495 0.000000 2.848108 3.665358 1.404367 2.432801 2.449948 4.452809 5.481731 0.000000 4.154153 4.724506 2.432844 1.404510 2.788745 6.340188 7.366260 3.712085 0.000000 2.366176 3.297093 2.432854 2.808827 1.395139 4.434554 5.554208 3.723824 2.414298 0.000000 4.848070 5.343646 2.432901 1.404400 3.712183 6.842081 7.802346 2.788783 2.450147 4.213155 0.000000 1.405969 1.223464 3.195914 4.432304 2.325590 1.512778 2.518593 3.428519 4.898262 3.144947 5.508149 0.000000 3.643986 4.291340 2.808336 2.432810 2.413822 5.756014 6.799471 4.212634 1.395221 1.391722 3.723932 4.377717 0.000000 4.243098 4.822054 2.432816 2.808508 3.723886 5.727620 6.632401 1.395270 4.212946 4.865615 2.414087 4.742976 5.060538 0.000000 4.897602 4.330753 6.901877 8.219679 6.127832 2.518355 1.519874 6.653582 8.764573 6.857610 9.139889 3.866839 8.162253 7.770150 0.000000 5.067884 5.549323 2.808442 2.432690 4.212789 6.802225 7.705149 2.413957 3.723938 5.060735 1.395224 5.636321 4.865441 1.391571 8.942450 0.000000 2.611988 3.112939 4.978084 6.262566 3.896150 1.095541 2.160170 5.124126 6.605433 4.449848 7.396602 2.126458 5.830896 6.465415 2.773005 7.483181 0.000000 2.595427 3.120066 4.515899 5.916123 3.883247 1.095771 2.159151 4.173383 6.623050 4.908425 6.797271 2.124554 6.201340 5.360695 2.751840 6.565049 1.784771 0.000000 4.059628 2.774284 5.895748 7.034908 5.011502 2.161863 1.096617 5.999944 7.357974 5.474825 8.063730 2.767508 6.667679 7.182732 2.148712 8.128482 2.496654 3.067354 0.000000 4.037029 2.750611 5.495200 6.708277 4.982835 2.162486 1.096699 5.204704 7.348420 5.828834 7.500578 2.747801 6.966478 6.202108 2.147049 7.281457 3.068128 2.511341 1.760252 0.000000 2.553667 3.459657 2.177894 3.430105 2.715750 3.705871 4.740204 1.087579 4.605940 4.105066 3.875856 2.988621 4.874036 2.134053 5.779396 3.385193 4.433673 3.247970 5.403199 4.482251 0.000000 5.241544 5.694959 3.425382 2.170004 3.876445 7.411710 8.396168 4.598586 1.087890 3.391407 2.702655 5.954369 2.142921 4.863636 9.815405 4.092277 7.674313 7.703490 8.344387 8.344443 5.563110 0.000000 2.599802 3.477288 3.418872 3.895662 2.159525 4.296127 5.376340 4.606220 3.396257 1.086859 5.300008 3.224985 2.147074 5.835873 6.589402 6.122542 4.072860 4.918188 5.170023 5.833624 4.807346 4.281068 0.000000 5.817709 6.228190 3.425663 2.170160 4.598889 7.853825 8.788821 3.876713 2.702814 4.864057 1.088121 6.475203 4.092439 3.391397 10.158629 2.143071 8.378180 7.856925 8.984940 8.481526 4.963539 2.498224 5.933785 0.000000 4.515507 5.047658 3.894448 3.414892 3.398275 6.508406 7.497267 5.298737 2.153812 2.151295 4.600963 5.182578 1.086112 6.119860 8.843196 5.831333 6.465272 7.048187 7.241834 7.736743 5.944767 2.461243 2.470719 4.786729 0.000000 5.064271 4.791524 7.275884 8.590906 6.340691 2.779947 2.168010 7.163099 9.017772 6.926883 9.613872 4.192022 8.276472 8.369023 1.094711 9.516062 2.584972 3.112517 2.507181 3.065755 6.307603 10.075837 6.505865 10.623132 8.874454 0.000000 5.046486 4.776914 6.952372 8.322855 6.317858 2.781495 2.168302 6.505813 9.009357 7.212061 9.142145 4.178915 8.520567 7.536820 1.094704 8.796995 3.146156 2.563267 3.067078 2.504336 5.532643 10.075195 7.048978 10.196633 9.285522 1.774796 0.000000 5.824480 4.911498 7.714592 8.987752 6.984167 3.469008 2.158901 7.450039 9.522662 7.675429 9.869399 4.670534 8.934365 8.501175 1.094620 9.652792 3.770544 3.755446 2.474221 2.473422 6.604214 10.546722 7.402644 10.867061 9.587188 1.772114 1.772008 0.000000 4.890360 5.405252 3.414916 3.894593 4.600926 6.050063 6.858620 2.153964 5.299023 5.831456 3.398498 5.275102 6.119828 1.086086 7.862779 2.151228 6.857496 5.526379 7.525603 6.337992 2.448111 5.934000 6.751715 4.284862 7.187151 8.532948 7.497300 8.556198 0.000000 6.131094 6.530252 3.894544 3.414787 5.298883 7.783129 8.626927 3.398403 4.600993 6.120063 2.153843 6.658483 5.831351 2.151187 9.833918 1.086103 8.503121 7.490982 9.078247 8.128935 4.276571 4.786640 7.189608 2.461346 6.746545 10.456471 9.636284 10.508556 2.477842 0.000000 1.0529853 0.2998014 0.2495983 -9.91448 -9.91080 -9.90629 -9.90571 -9.90464 -9.90454 -9.90424 -9.90398 -9.90343 -9.89260 -9.88153 -1.04060 -0.96452 -0.81020 -0.75822 -0.73679 -0.71039 -0.68627 -0.66969 -0.64297 -0.59186 -0.57037 -0.56466 -0.53295 -0.51177 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12.9228 -9.6300 -0.4770 -1.5079 3.0753 -4317.6034 -1076.4856 -292.8878 -53.8813 -34.9315 -43.6247 -7.2071 13.8242 4.9983 -901.0423 -830.5664 -268.0365 9.9078 -13.5193 -1.1424 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 0 200.14859999999993 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359483 0.000000 2.392201 4.372622 0.000000 3.728632 5.394429 1.448528 0.000000 1.428442 2.967086 1.441221 2.476885 0.000000 2.383875 2.474685 4.724646 6.104161 3.773489 0.000000 3.771063 2.901443 6.158731 7.486612 5.062852 1.541878 0.000000 2.776353 5.092156 1.433230 2.485862 2.523549 4.718755 6.246609 0.000000 4.255194 5.338334 2.490229 1.434325 2.831183 6.598345 7.823046 3.793930 0.000000 2.508620 2.901449 2.482757 2.862229 1.398184 4.536184 5.560001 3.802981 2.462174 0.000000 4.872773 6.747029 2.481169 1.434358 3.785101 7.180094 8.634512 2.838815 2.505695 4.296422 0.000000 1.414117 1.247187 3.750401 4.993309 2.532178 1.519684 2.554407 4.174041 5.270905 3.062959 6.224069 0.000000 3.786309 4.285887 2.852527 2.454003 2.436251 5.943093 6.989912 4.285460 1.394242 1.430378 3.773841 4.487668 0.000000 4.173678 6.481567 2.457655 2.850437 3.791932 6.036953 7.571851 1.397325 4.284632 4.940329 2.448912 5.569274 5.121108 0.000000 4.935940 4.427230 7.252387 8.649320 6.320698 2.553752 1.542702 7.083277 9.137349 6.978477 9.681089 3.918550 8.405433 8.306245 0.000000 5.052261 7.205462 2.850703 2.463043 4.291192 7.157589 8.675973 2.455148 3.780540 5.143033 1.396180 6.464401 4.917040 1.430719 9.537848 0.000000 2.647694 3.130702 4.784709 6.179317 4.006322 1.108852 2.192663 4.613779 6.783168 4.888294 7.159372 2.137361 6.241351 5.856973 2.791230 7.030778 0.000000 2.540973 3.208157 4.654295 6.068054 3.927070 1.107111 2.199444 4.425904 6.716699 4.869776 7.021254 2.142664 6.215468 5.659438 2.818617 6.857492 1.764831 0.000000 4.096305 2.765969 6.458064 7.710933 5.257184 2.173199 1.105657 6.699512 7.907251 5.558358 8.927901 2.769937 6.965723 8.053555 2.187019 9.079882 2.553304 3.102981 0.000000 4.048111 2.889910 6.383181 7.646754 5.223166 2.174212 1.106200 6.584097 7.880919 5.575787 8.838819 2.798581 6.977013 7.921619 2.185737 8.961635 3.100015 2.546504 1.766842 0.000000 2.407277 4.755286 2.180232 3.470645 2.750127 3.904326 5.438332 1.093089 4.666719 4.143023 3.931884 3.668777 4.918742 2.170576 6.136044 3.451723 3.742847 3.523560 5.974960 5.847317 0.000000 5.350733 6.357861 3.479046 2.187418 3.927160 7.693088 8.903396 4.669975 1.095977 3.457528 2.733279 6.352780 2.168184 4.920197 10.229795 4.123919 7.868560 7.804653 8.962730 8.938210 5.620412 0.000000 2.784482 2.211358 3.470394 3.951879 2.166646 4.314947 5.074065 4.687502 3.445019 1.089685 5.386103 2.797143 2.193991 5.912844 6.572011 6.208242 4.780991 4.809004 4.941054 5.005739 4.846578 4.352692 0.000000 5.850188 7.572994 3.470012 2.183013 4.656876 8.194337 9.620228 3.935308 2.725732 4.926884 1.096504 7.158698 4.113493 3.447983 10.715450 2.168693 8.192688 8.066193 9.870053 9.788708 5.028365 2.493709 5.999036 0.000000 4.676270 4.715515 3.947561 3.449967 3.418889 6.666514 7.558140 5.380586 2.163883 2.176482 4.665850 5.161454 1.095172 6.192627 9.034165 5.896054 7.018553 7.020785 7.429510 7.469184 5.995179 2.504174 2.504295 4.822557 0.000000 5.115977 4.847622 7.344751 8.754640 6.508767 2.823994 2.200486 7.072329 9.318120 7.250872 9.721714 4.232675 8.658901 8.237116 1.106494 9.502627 2.606663 3.184729 2.555620 3.112242 6.094245 10.408819 6.917677 10.769373 9.332171 0.000000 5.075073 4.919849 7.275814 8.695150 6.479089 2.823458 2.201589 6.958959 9.293568 7.262993 9.636354 4.250556 8.666572 8.103582 1.106439 9.385420 3.147907 2.636635 3.113753 2.556569 5.964725 10.385499 6.963662 10.691396 9.362935 1.786886 0.000000 5.880830 5.031168 8.237832 9.608493 7.223853 3.516919 2.195555 8.142497 10.007720 7.754614 10.689517 4.740909 9.184220 9.385835 1.104779 10.597127 3.810286 3.832677 2.530738 2.528116 7.215732 11.091703 7.233133 11.707232 9.729844 1.785425 1.785461 0.000000 4.814919 7.171216 3.450879 3.945951 4.683026 6.371724 7.894964 2.163511 5.380182 5.917972 3.435693 6.148174 6.192236 1.095564 8.443018 2.189675 6.105441 5.886195 8.452611 8.300879 2.503761 5.997790 6.841291 4.346913 7.270923 8.306275 8.146734 9.540496 0.000000 6.117349 8.296186 3.946137 3.456915 5.386694 8.159405 9.687432 3.441213 4.668624 6.213332 2.165766 7.531330 5.893677 2.190867 10.483152 1.095502 7.990903 7.809909 10.116159 9.987512 4.350442 4.828276 7.285909 2.503736 6.823147 10.413371 10.283890 11.556260 2.514187 0.000000 1.0813443 0.2635234 0.2127686 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= 184 184 184 185 185 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6880 LenP2D= 22679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.28D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 182 182 182 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.091350035551 -691.048536101776 0.042813933775 -691.281810095632 -0.233273993856 -691.251715005658 0.030095089974 -691.400486360685 -0.148771355027 -691.431392569727 -0.030906209043 -691.431790004753 -0.000397435025 -691.432349861418 -0.000559856665 -691.432372928259 -0.000023066841 -691.432375766713 -0.000002838454 -691.432449783864 -0.000074017151 -691.432449807737 -0.000000023873 -691.432449919136 -0.000000111399 -691.432449972442 -0.000000053306 -691.432449987932 -0.000000015490 -691.432449988795 -0.000000000863 -691.432449988840 -0.000000000045 -691.432449988843 -0.000000000003 -691.432449989 18 6.889869977219e+02 -3.664829060877e+03 1.257444337679e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.13088062e-01 1.00968704e-01 -4.27698250e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026933994 0.012350085 -0.010463865 -0.013685675 -0.004179416 0.026366206 0.011663389 0.008881903 -0.005109855 -0.009314211 -0.006367135 0.002786522 -0.032809748 -0.038567967 0.005445602 -0.002670254 -0.000357096 0.008782745 0.000254704 0.000029149 0.002507535 0.002441326 0.024844325 -0.002086320 -0.003089752 -0.023068122 0.002663276 0.018555812 0.005907995 -0.007552146 -0.013461687 0.018821458 0.003046929 0.030865015 0.008658599 -0.020693322 -0.022918427 -0.003090620 0.006758799 0.023371749 0.004844645 -0.007860960 0.003801533 0.000780483 0.000214088 -0.023788649 -0.008297137 0.008182951 0.001023816 -0.002710153 -0.008161743 -0.000302216 0.002833012 -0.008140374 -0.001460777 -0.004364230 0.004191617 -0.003647895 0.002777016 0.004314598 0.005508368 -0.002148235 -0.002088289 -0.005743749 0.000854975 0.001929039 0.006055573 -0.001626604 -0.001540831 -0.004101240 -0.004222270 0.001608769 -0.001062521 -0.005842887 0.000776429 0.003968736 -0.004456986 -0.004921023 0.000805449 0.006009133 -0.004730797 0.005847365 0.001609065 0.003432980 0.001822107 0.005993929 -0.000965405 -0.004862135 0.004103086 0.001306845 0.038567967 0.011135063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.449205998939 -691.449233722397 -0.000027723458 -691.449233797383 -0.000000074986 -691.449233771894 0.000000025489 -691.449233882634 -0.000000110740 -691.449233883091 -0.000000000457 -691.449233883138 -0.000000000047 -691.449233883141 -0.000000000003 -691.449233883 8 6.879549220353e+02 -3.600420645521e+03 1.225876053018e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 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 -18.820994 -18.772424 -10.041532 -9.975134 -9.923619 -9.922126 -9.918815 -9.911390 -9.910417 -9.909912 -9.909690 -9.907976 -9.907910 -9.907751 -9.900780 -9.888923 -1.019260 -0.950702 -0.799157 -0.750977 -0.732874 -0.707531 -0.677468 -0.666123 -0.643124 -0.593692 -0.563679 -0.559505 -0.534575 -0.504272 -0.470499 -0.457068 -0.448232 -0.439699 -0.433816 -0.414687 -0.397834 -0.397539 -0.385068 -0.378074 -0.370324 -0.360605 -0.358755 -0.345634 -0.338131 -0.328113 -0.314814 -0.309926 -0.306349 -0.304414 -0.293554 -0.291888 -0.287320 -0.245788 -0.234870 -0.226452 -0.193877 -0.077380 -0.052573 -0.045381 -0.003811 0.046848 0.056865 0.080136 0.097498 0.107430 0.112895 0.118891 0.127434 0.131932 0.133149 0.141297 0.148518 0.151882 0.155594 0.162555 0.171914 0.173935 0.182933 0.197392 0.206660 0.216110 0.220860 0.225591 0.230980 0.234837 0.248262 0.252670 0.255854 0.261138 0.269733 0.276230 0.284179 0.292301 0.296112 0.306317 0.308207 0.326546 0.334632 0.337553 0.338296 0.342330 0.351261 0.363202 0.364922 0.372251 0.377660 0.379165 0.387715 0.394461 0.400841 0.404699 0.417479 0.421696 0.423123 0.435001 0.444378 0.452671 0.469920 0.474277 0.481112 0.492375 0.502883 0.517631 0.563449 0.566040 0.578250 0.586336 0.619363 0.626020 0.636833 0.651157 0.681145 0.699418 0.719041 0.726070 0.739110 0.773253 0.806860 0.821792 0.827930 0.858940 0.886149 0.900917 0.914174 0.943895 0.952146 0.976127 0.978625 0.994855 1.018024 1.024910 1.040564 1.043487 1.071142 1.091044 1.097509 1.114897 1.128264 1.147833 1.164605 1.203535 1.211012 1.234310 1.294041 1.324892 1.341465 1.406020 1.455829 1.478875 1.662453 1.727878 22.259069 22.391462 22.471412 22.539241 22.561583 22.571046 22.604900 22.627319 22.652516 22.658673 22.687085 22.716866 22.759119 22.787563 41.505021 41.533519 29.114914 29.116616 15.957643 15.956043 15.952856 15.953743 15.955859 15.955469 15.955631 15.955456 15.954945 15.954294 15.954520 15.954157 15.958788 15.957676 2.513628 2.804027 1.523725 1.535061 1.468217 1.619604 1.646470 1.620025 1.592099 1.689541 1.491153 1.510699 1.388333 1.538004 1.351805 1.483282 1.359806 1.085939 1.380317 1.924578 1.276631 1.420090 1.281724 1.436666 1.218694 1.048625 1.398929 1.497077 1.201687 1.601063 1.620674 1.654309 1.298557 1.426756 1.134366 1.709599 1.213478 1.433207 2.436900 1.175934 1.357572 1.584271 2.012508 1.440297 1.617823 1.634507 2.460584 1.119892 1.098600 1.230208 1.447492 1.116837 1.372022 1.144026 1.825090 0.983384 1.075818 1.260949 1.250820 2.128173 1.075463 1.213718 1.450140 1.461522 1.640063 1.224010 1.443085 1.279738 1.209331 1.302812 1.242844 1.222331 1.420345 1.452302 1.296053 1.139324 1.525269 1.576663 1.300870 1.363203 1.634259 2.158471 1.689183 1.389695 1.580111 1.387410 1.595256 1.545796 1.907514 1.780796 1.465914 1.951618 1.465997 2.069797 2.124614 2.214169 1.488906 1.479434 2.437634 2.215095 1.982845 1.880761 2.034843 1.496339 2.407436 1.549240 2.382487 2.680434 1.573891 2.589621 1.994479 2.512550 2.431187 2.699433 2.755836 2.312468 2.530210 2.557076 2.752552 2.662349 2.512008 1.814658 2.195877 2.675909 2.638433 2.785761 2.880686 2.951787 2.897499 3.046263 2.971991 2.968203 3.005606 3.043462 2.863892 2.974826 2.898816 2.562806 2.647987 2.613020 2.616510 2.667716 2.670015 2.839083 2.694940 2.603989 3.038153 2.636939 3.068571 2.850279 2.902111 2.858668 2.976847 2.945859 5.011051 5.370795 57.410423 57.405835 57.406469 57.409532 57.407255 57.398587 57.408782 57.393781 57.395093 57.381088 57.401039 57.400367 57.389569 57.377162 105.850078 105.840810 6.879549220353D+02 PT4259.400S 2017-06-10T04:53:26.000+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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272818 -0.173549 0.217606 0.424709 0.259614 -0.494280 -0.343475 -0.361910 -0.467247 -0.379237 -0.432402 0.189964 -0.218227 -0.259761 -0.687724 -0.244655 0.241665 0.238444 0.220650 0.220594 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-0.91454 0.11106 -1.61687 -1.97298 -0.15506 -0.01260 -0.04923 0.00595 -0.08866 -0.02136 -0.04766 -0.06236 0.01872 0.00078 -0.01940 -0.01135 -0.02954 0.09564 -0.03702 -0.01954 -0.00350 -0.00056 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85937 0.94386 0.89307 0.97982 1.22469 1.23889 0.14689 0.41189 0.46952 1.13253 0.85915 0.97758 0.85660 1.30905 1.05941 1.01014 0.43180 0.21392 0.36590 1.17432 0.81377 0.75021 0.49509 0.90663 0.91261 0.79839 -0.13924 -0.03212 0.20661 1.17436 0.81383 0.75664 0.44128 0.90996 0.91625 0.77876 -0.31576 -0.09415 0.18859 1.17444 0.81386 0.77156 0.32859 0.75144 0.93573 0.84245 -0.08094 0.01147 0.19894 1.17425 0.81416 0.72658 0.64884 0.86437 0.89221 0.92838 0.06731 0.16351 0.20986 1.17428 0.81433 0.72457 0.60451 0.83484 0.89700 0.92766 0.04715 0.11665 0.19825 1.17437 0.81401 0.75284 0.54434 0.95486 0.89777 0.76150 0.16179 0.06981 0.23066 1.17437 0.81403 0.75184 0.55352 0.94161 0.90243 0.77355 0.20120 0.10022 0.24094 1.17434 0.81409 0.75038 0.55072 0.94843 0.90697 0.77668 0.08511 0.10362 0.23933 1.17438 0.81401 0.75290 0.55090 0.92839 0.91561 0.76823 0.15687 0.11614 0.24246 1.17470 0.81389 0.80791 0.27555 0.82130 0.86836 0.72384 0.07083 0.06170 0.16069 1.17440 0.81412 0.75308 0.54160 0.90927 0.93328 0.76490 -0.04579 0.14047 0.24136 1.17441 0.81414 0.75447 0.52911 0.91050 0.92974 0.76392 -0.04398 0.15847 0.24284 1.17425 0.81438 0.72420 0.68794 0.89518 0.89310 0.91457 0.18227 0.18270 0.21512 1.17441 0.81415 0.75497 0.52794 0.92387 0.91837 0.76256 0.07194 0.05661 0.23419 0.50527 0.25175 0.50623 0.25049 0.51215 0.26644 0.51261 0.27174 0.51371 0.22257 0.51541 0.24587 0.50655 0.19118 0.51567 0.24552 0.51546 0.25513 0.51059 0.28070 0.51071 0.28015 0.51076 0.26459 0.51604 0.25546 0.51595 0.25562 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.300306 -0.216089 0.113736 0.430235 0.252468 -0.489465 -0.339244 -0.361949 -0.453718 -0.349667 -0.419889 0.221216 -0.226679 -0.233615 -0.683706 -0.239024 0.242981 0.243278 0.221416 0.215652 0.263728 0.238721 0.302269 0.238808 0.229409 0.208720 0.209140 0.224650 0.228496 0.228428 0.00000 -2.76243307e-02 6.78278191e-01 -1.84991360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0702 1.7240 -0.4702 1.7884 -79.2425 -90.1575 -97.5474 6.1265 -1.7108 -1.9634 9.7399 -1.1750 -8.5649 6.1265 -1.7108 -1.9634 -52.7881 13.1934 -11.4388 -41.4246 16.8972 -7.0771 2.5882 0.6214 -6.2497 11.9488 -4913.4990 -1189.0446 -205.6913 106.7499 -30.5064 115.4952 105.8806 -35.9780 159.7691 -1086.2122 -951.8204 -258.0829 36.0429 -9.2881 42.5121 0 -691.4492339 6.704E-9 1.723E-5 7.2413933,-0.8735986,-6.3677947,4.554938,-1.2719616,-1.4597409 C01 [X(C14H14O2)] -0.0276243 0.6782782 -0.1849914 @ -0.000067275 0.000047707 -0.000012355 -0.000021455 0.000036866 -0.000008382 -0.000025019 -0.000011417 -0.000004686 0.000013784 0.000000415 -0.000005508 0.000031309 -0.000008803 0.000002258 -0.000024539 0.000018160 0.000013872 0.000008322 0.000000768 -0.000000018 -0.000004297 0.000004278 -0.000003025 -0.000000355 -0.000004374 0.000004135 -0.000006087 0.000006325 0.000000019 -0.000002254 -0.000000353 -0.000003643 0.000080851 -0.000080102 0.000021088 0.000004427 0.000002445 0.000002227 0.000003629 -0.000005908 -0.000003277 0.000001302 0.000006690 0.000005688 -0.000006034 -0.000009479 -0.000001215 0.000002172 0.000000345 -0.000001451 0.000005330 -0.000004348 -0.000004419 -0.000001490 0.000008505 0.000003181 0.000000642 0.000005005 0.000002682 -0.000002078 -0.000003234 -0.000001573 0.000004619 -0.000005606 -0.000004619 0.000007309 -0.000001200 0.000003994 0.000000462 -0.000007089 -0.000003374 0.000006278 -0.000004779 -0.000004035 0.000000099 0.000005284 0.000003273 -0.000003194 0.000004972 0.000001360 -0.000000579 0.000007616 0.000004512 -0.000005274 -0.000003464 -0.000002104 -0.000000606 -0.000005225 -0.000004607 200.14859999999993 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000076571 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26972.inp" -scrdir="/scratch/" chk=000076571-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000076571 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000132 0.000038 0.092488 0.024794 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.893916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.1404501508 188 440 188 57 57 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 30 30 30 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 0 200.14859999999993 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.359483 0.000000 2.392201 4.372622 0.000000 3.728632 5.394429 1.448528 0.000000 1.428442 2.967086 1.441221 2.476886 0.000000 2.383875 2.474685 4.724646 6.104161 3.773488 0.000000 3.771063 2.901443 6.158731 7.486613 5.062852 1.541879 0.000000 2.776353 5.092156 1.433230 2.485863 2.523549 4.718755 6.246609 0.000000 4.255193 5.338334 2.490229 1.434324 2.831183 6.598344 7.823046 3.793930 0.000000 2.508619 2.901448 2.482757 2.862230 1.398184 4.536184 5.560001 3.802981 2.462174 0.000000 4.872773 6.747029 2.481169 1.434358 3.785101 7.180094 8.634513 2.838815 2.505695 4.296423 0.000000 1.414117 1.247186 3.750400 4.993309 2.532177 1.519684 2.554407 4.174040 5.270905 3.062958 6.224069 0.000000 3.786309 4.285887 2.852527 2.454003 2.436251 5.943093 6.989912 4.285460 1.394242 1.430378 3.773841 4.487668 0.000000 4.173679 6.481567 2.457655 2.850437 3.791933 6.036953 7.571851 1.397325 4.284632 4.940330 2.448912 5.569274 5.121108 0.000000 4.935940 4.427229 7.252387 8.649321 6.320697 2.553752 1.542702 7.083278 9.137348 6.978476 9.681089 3.918550 8.405433 8.306245 0.000000 5.052261 7.205462 2.850703 2.463043 4.291192 7.157589 8.675973 2.455148 3.780540 5.143033 1.396179 6.464401 4.917040 1.430720 9.537848 0.000000 2.647694 3.130702 4.784709 6.179317 4.006321 1.108852 2.192663 4.613779 6.783168 4.888294 7.159372 2.137361 6.241351 5.856973 2.791230 7.030778 0.000000 2.540972 3.208156 4.654294 6.068054 3.927068 1.107111 2.199445 4.425903 6.716698 4.869775 7.021253 2.142663 6.215467 5.659438 2.818617 6.857492 1.764830 0.000000 4.096305 2.765969 6.458064 7.710933 5.257184 2.173199 1.105656 6.699512 7.907250 5.558358 8.927900 2.769937 6.965723 8.053555 2.187018 9.079882 2.553304 3.102981 0.000000 4.048112 2.889910 6.383182 7.646755 5.223166 2.174213 1.106200 6.584097 7.880919 5.575787 8.838819 2.798582 6.977013 7.921620 2.185736 8.961636 3.100015 2.546504 1.766841 0.000000 2.407277 4.755285 2.180231 3.470646 2.750126 3.904326 5.438332 1.093089 4.666719 4.143023 3.931884 3.668777 4.918742 2.170576 6.136043 3.451723 3.742847 3.523560 5.974960 5.847317 0.000000 5.350733 6.357860 3.479046 2.187418 3.927160 7.693088 8.903396 4.669975 1.095977 3.457528 2.733280 6.352780 2.168183 4.920198 10.229795 4.123919 7.868560 7.804652 8.962730 8.938210 5.620412 0.000000 2.784483 2.211358 3.470395 3.951880 2.166646 4.314947 5.074065 4.687503 3.445018 1.089685 5.386103 2.797143 2.193991 5.912845 6.572011 6.208243 4.780992 4.809004 4.941055 5.005739 4.846578 4.352691 0.000000 5.850187 7.572993 3.470012 2.183013 4.656876 8.194337 9.620228 3.935307 2.725733 4.926884 1.096504 7.158698 4.113493 3.447983 10.715450 2.168692 8.192687 8.066192 9.870052 9.788708 5.028365 2.493710 5.999037 0.000000 4.676270 4.715516 3.947561 3.449967 3.418890 6.666514 7.558141 5.380586 2.163883 2.176482 4.665850 5.161454 1.095173 6.192627 9.034165 5.896054 7.018553 7.020784 7.429510 7.469184 5.995179 2.504173 2.504295 4.822557 0.000000 5.115977 4.847622 7.344751 8.754641 6.508766 2.823994 2.200485 7.072329 9.318119 7.250871 9.721714 4.232675 8.658900 8.237116 1.106493 9.502627 2.606663 3.184729 2.555619 3.112241 6.094245 10.408819 6.917677 10.769372 9.332171 0.000000 5.075073 4.919850 7.275814 8.695151 6.479088 2.823458 2.201589 6.958959 9.293568 7.262994 9.636354 4.250557 8.666572 8.103582 1.106440 9.385421 3.147907 2.636636 3.113754 2.556569 5.964725 10.385500 6.963663 10.691396 9.362936 1.786885 0.000000 5.880830 5.031168 8.237832 9.608494 7.223853 3.516920 2.195555 8.142497 10.007720 7.754614 10.689517 4.740909 9.184220 9.385836 1.104779 10.597128 3.810287 3.832678 2.530739 2.528117 7.215732 11.091703 7.233134 11.707232 9.729844 1.785425 1.785461 0.000000 4.814919 7.171217 3.450879 3.945951 4.683026 6.371724 7.894964 2.163511 5.380182 5.917972 3.435694 6.148174 6.192236 1.095564 8.443018 2.189676 6.105441 5.886194 8.452611 8.300879 2.503762 5.997790 6.841291 4.346913 7.270923 8.306275 8.146734 9.540497 0.000000 6.117349 8.296186 3.946136 3.456914 5.386694 8.159404 9.687432 3.441213 4.668624 6.213332 2.165766 7.531330 5.893676 2.190867 10.483152 1.095502 7.990903 7.809908 10.116159 9.987512 4.350442 4.828276 7.285909 2.503735 6.823147 10.413371 10.283891 11.556260 2.514187 0.000000 C14H14O2 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 0 200.14859999999993 AuxInfo=1/0/N:15,7,16,14,13,6,11,9,8,10,4,3,5,12,2,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:30OO1C3C3C3CCC3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s3;s1s3;;s6;s3;s4;s5;s4;s1s2s6;s9s10;s8;s7;s11s14;s6;s6;s7;s7;s8;s9;s10;s11;s13;s15;s15;s15;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0813444 0.2635234 0.2127686 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= 7750 NPrTT= 39718 LenC2= 6880 LenP2D= 22679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 4.28D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.127465320554 -691.059101193030 0.068364127524 -691.302792578396 -0.243691385367 -691.255450303702 0.047342274694 -691.410314880364 -0.154864576662 -691.448032310236 -0.037717429872 -691.448679999783 -0.000647689546 -691.449086941538 -0.000406941756 -691.449113549649 -0.000026608111 -691.449115191784 -0.000001642135 -691.449224292055 -0.000109100271 -691.449224290856 0.000000001199 -691.449224528401 -0.000000237545 -691.449224616769 -0.000000088368 -691.449224641291 -0.000000024522 -691.449224642741 -0.000000001450 -691.449224642883 -0.000000000142 -691.449224642903 -0.000000000020 -691.449224643 18 6.879551454839e+02 -3.600421260034e+03 1.225876439756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208741. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 4.83D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.40D+02 2.80D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 7.34D-01 8.94D-02. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 2.43D-04 1.34D-03. 60 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 6.09D-08 2.52D-05. 10 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 7.33D-12 2.71D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 1.48D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.007 11.686 189.395 0.592 -0.312 75.432 384.099 38.549 419.758 1.568 -0.584 117.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1530.600S 2017-06-10T05:00:14.000+02:00 -18.82100 -18.77242 -10.04153 -9.97513 -9.92361 -9.92212 -9.91881 -9.91138 -9.91041 -9.90990 -9.90968 -9.90797 -9.90790 -9.90774 -9.90078 -9.88892 -1.01926 -0.95070 -0.79915 -0.75098 -0.73287 -0.70753 -0.67746 -0.66612 -0.64312 -0.59369 -0.56368 -0.55950 -0.53457 -0.50427 -0.47050 -0.45707 -0.44823 -0.43970 -0.43381 -0.41468 -0.39783 -0.39753 -0.38506 -0.37807 -0.37032 -0.36060 -0.35875 -0.34563 -0.33813 -0.32811 -0.31481 -0.30992 -0.30635 -0.30441 -0.29355 -0.29189 -0.28731 -0.24579 -0.23486 -0.22645 -0.19388 -0.07738 -0.05257 -0.04538 -0.00380 0.04685 0.05687 0.08014 0.09750 0.10744 0.11291 0.11890 0.12744 0.13194 0.13315 0.14130 0.14852 0.15188 0.15559 0.16257 0.17191 0.17394 0.18294 0.19740 0.20667 0.21611 0.22086 0.22561 0.23099 0.23486 0.24833 0.25270 0.25590 0.26115 0.26978 0.27626 0.28418 0.29234 0.29617 0.30633 0.30821 0.32656 0.33468 0.33757 0.33827 0.34237 0.35128 0.36321 0.36493 0.37233 0.37768 0.37919 0.38773 0.39454 0.40087 0.40470 0.41751 0.42170 0.42314 0.43500 0.44440 0.45266 0.46994 0.47430 0.48111 0.49238 0.50288 0.51767 0.56345 0.56601 0.57827 0.58634 0.61934 0.62603 0.63684 0.65116 0.68117 0.69941 0.71904 0.72607 0.73911 0.77327 0.80680 0.82178 0.82796 0.85897 0.88616 0.90092 0.91418 0.94390 0.95215 0.97612 0.97865 0.99486 1.01803 1.02493 1.04057 1.04349 1.07116 1.09105 1.09752 1.11491 1.12827 1.14783 1.16460 1.20354 1.21100 1.23431 1.29405 1.32490 1.34147 1.40603 1.45583 1.47888 1.66248 1.72788 22.25908 22.39147 22.47142 22.53924 22.56159 22.57105 22.60491 22.62732 22.65252 22.65868 22.68709 22.71688 22.75913 22.78757 41.50502 41.53352 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.300315 -0.216164 0.113863 0.430168 0.252508 -0.489385 -0.339251 -0.362019 -0.453650 -0.349607 -0.419869 0.221331 -0.226748 -0.233702 -0.683709 -0.239016 0.242946 0.243250 0.221428 0.215654 0.263698 0.238692 0.302231 0.238816 0.229417 0.208720 0.209139 0.224645 0.228506 0.228423 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 O O C C C C C C C C C C C C C C -0.300315 -0.216164 0.113863 0.430168 0.252508 -0.003189 0.097830 -0.098321 -0.214958 -0.047376 -0.181053 0.221331 0.002669 -0.005196 -0.041206 -0.010592 0.00000 -6.82704152e-02 -7.00138868e-01 1.36823248e-02 2.22007396e+02 1.16857415e+01 1.89394853e+02 5.91922147e-01 -3.12293408e-01 7.54321160e+01 -10.4200 -2.0180 -0.0005 0.0000 0.0004 7.7904 24.6136 29.9437 43.1557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5848 29.8806 43.0842 71.3093 93.3298 153.2790 176.5739 179.1001 222.2593 229.9275 272.0897 297.0410 356.7991 419.0229 422.1633 469.7418 501.8569 510.2446 529.8227 572.2624 584.8201 638.9601 679.2190 717.2976 736.1702 749.1100 783.9826 786.7043 816.5729 822.1082 866.4006 881.3365 884.5420 921.2184 924.7510 968.6540 986.7426 996.8074 1017.2125 1032.3084 1051.8240 1070.3800 1096.1449 1103.3015 1123.2915 1145.9743 1172.0389 1181.6913 1212.9464 1219.4173 1236.7742 1264.1176 1283.0341 1290.0300 1358.6381 1374.6914 1391.6756 1402.9466 1422.3216 1437.1075 1440.7545 1450.0129 1472.9996 1477.5503 1485.9346 1512.8100 1578.2337 1597.4979 1635.5713 1652.6565 2974.6770 2984.2225 3004.4963 3030.5355 3051.8198 3078.3388 3078.9486 3123.8149 3129.6104 3137.3013 3155.6218 3157.4231 3176.3358 3212.5938 7.6165 2.1038 2.6258 3.9852 2.9381 4.5110 4.1259 4.3413 1.0806 5.7362 4.3704 6.0138 3.5409 3.1450 4.3308 3.3264 6.9773 7.2688 2.8025 3.3837 7.4564 3.4674 6.2057 6.4764 1.1794 1.3207 5.3481 1.9575 1.5368 5.5133 1.3219 3.0203 1.6533 2.6556 1.3886 1.3705 1.3517 1.3337 3.7023 2.4983 2.3628 2.4411 2.0504 2.3157 2.3173 1.4842 1.0826 1.3380 1.9195 1.3349 1.9448 1.6552 1.2187 1.3001 1.6763 2.1382 1.2134 3.5702 4.5835 1.1493 2.4373 2.4136 1.0530 1.0423 1.0789 3.8392 7.4048 5.6985 7.0324 10.0949 1.0361 1.0617 1.0609 1.0972 1.1004 1.0999 1.1011 1.0861 1.0873 1.0902 1.0968 1.0964 1.0969 1.0940 0.0027 0.0011 0.0029 0.0119 0.0151 0.0624 0.0758 0.0820 0.0315 0.1787 0.1906 0.3126 0.2656 0.3253 0.4548 0.4325 1.0354 1.1150 0.4635 0.6529 1.5025 0.8341 1.6868 1.9633 0.3766 0.4366 1.9367 0.7138 0.6038 2.1954 0.5846 1.3822 0.7621 1.3278 0.6996 0.7576 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