Gaussian 09 GINC-KIMIK2075 CBGUSER 000280484 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 256.24159999999983 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15237.inp" -scrdir="/scratch/" chk=000280484.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000280484 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 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 6 8 20 7 9 21 5 8 9 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.8124 1.8123 1.4321 1.3775 1.0215 1.4321 1.3775 1.0215 1.3484 1.334 1.334 1.4132 1.4035 1.4132 1.4035 1.3941 1.0864 1.3941 1.0864 1.397 1.0942 1.397 1.0942 1.3993 1.0899 1.3993 1.0899 1.3977 1.0908 1.3977 1.0908 1.0872 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 8 7 7 9 5 4 2 2 10 3 3 11 1 1 2 1 1 3 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 20 20 9 21 21 8 9 10 12 12 11 13 13 2 4 4 3 5 5 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 86.8208 126.2488 116.477 117.2742 126.2489 116.4772 117.2739 115.3581 115.3581 115.9259 123.5447 120.5294 115.9259 123.5449 120.5292 117.8346 111.2312 130.9341 117.8347 111.2317 130.9336 119.2449 121.0511 119.704 119.245 121.051 119.704 119.0881 121.543 119.3689 119.0882 121.5427 119.3691 120.5925 119.5316 119.8759 120.5925 119.5316 119.8759 120.8832 119.1859 119.9309 120.8832 119.1858 119.931 119.662 120.1366 120.2014 119.6619 120.1367 120.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 9 9 8 8 8 8 20 20 6 6 20 20 9 9 21 21 7 7 21 21 8 5 5 4 4 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 29 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 9 9 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 5 8 8 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 4 3 5 10 12 10 12 1 4 1 4 11 13 11 13 1 5 1 5 9 1 2 1 3 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 31 -179.999 -0.0032 -179.9964 0.0028 -179.9782 0.0212 0.0365 -179.9641 179.9456 -0.0493 -0.0692 179.936 179.9984 0.0005 -0.0049 179.9972 -179.9321 0.0689 0.0712 -179.9278 -0.0008 0.003 179.9981 -0.0018 179.9973 179.9977 -0.0012 -0.0017 179.9994 -179.9978 0.0034 0.0016 -179.9973 -179.9992 0.0009 -0.0012 179.9989 179.998 -0.0038 0.0002 179.9984 0.0004 -179.9999 179.9994 -0.0009 0.0008 -179.9995 -179.9992 0.0005 -0.0002 -179.9987 179.9986 0.0001 0.0012 -179.9988 -179.9971 0.0029 0.0009 -179.9988 -179.9988 0.0015 0.0005 -179.9983 -179.9992 0.002 -0.001 179.9987 179.9975 -0.0028 -0.0015 179.9973 179.9985 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 186 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8244 LenP2D= 26272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 7.68D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01145 0.01267 0.01267 0.01631 0.01631 0.01651 0.01771 0.01771 0.01791 0.01985 0.01985 0.01988 0.01989 0.02044 0.02044 0.02084 0.02084 0.02107 0.02107 0.02109 0.02109 0.02121 0.02121 0.02124 0.02124 0.02137 0.02137 0.02224 0.15083 0.15927 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16091 0.19032 0.20093 0.22000 0.22000 0.22000 0.22021 0.22045 0.23483 0.23490 0.24482 0.25000 0.25000 0.25000 0.25152 0.25564 0.34180 0.34334 0.34715 0.34720 0.34819 0.34845 0.35133 0.35153 0.35185 0.35227 0.36937 0.39965 0.40692 0.40903 0.41514 0.41654 0.41755 0.44036 0.44104 0.44619 0.44702 0.45394 0.45580 0.45970 0.46127 0.46414 0.47873 0.49554 0.51316 0.54478 0.54715 0.59189 RFO step: Lambda=-1.99638338D-06. 1 2 3 0.00158029 0.00000183 0.00000000 0.00000051 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.53015 3.53014 2.69025 2.60876 1.92857 2.69025 2.60876 1.92857 2.64885 2.51402 2.51402 2.68805 2.68358 2.68805 2.68358 2.66144 2.07555 2.66143 2.07555 2.66798 2.06326 2.66798 2.06326 2.67452 2.07036 2.67452 2.07036 2.67094 2.07087 2.67094 2.07087 2.06923 2.06923 1.45652 2.23821 2.01486 2.03011 2.23821 2.01486 2.03012 1.99081 1.99081 2.04134 2.14930 2.09254 2.04134 2.14930 2.09254 2.06825 1.99332 2.22161 2.06825 1.99332 2.22161 2.09738 2.09415 2.09166 2.09738 2.09415 2.09166 2.07859 2.08353 2.12106 2.07859 2.08353 2.12107 2.09987 2.08476 2.09855 2.09987 2.08476 2.09855 2.11774 2.07358 2.09186 2.11774 2.07358 2.09186 2.08025 2.09976 2.10317 2.08025 2.09976 2.10317 -3.14145 0.00007 -3.14157 -0.00010 -3.14143 0.00019 0.00026 -3.14131 3.14125 -0.00025 -0.00043 3.14125 3.14138 -0.00020 -0.00015 3.14145 -3.14099 0.00074 0.00055 -3.14091 -0.00005 -0.00003 3.14148 0.00010 3.14156 -3.14159 -0.00001 -0.00002 3.14156 3.14158 0.00003 0.00001 -3.14153 -3.14159 -0.00002 0.00000 3.14156 3.14155 -0.00003 -0.00003 3.14157 0.00002 -3.14154 -3.14156 0.00007 0.00003 -3.14154 -3.14153 0.00009 -0.00001 3.14158 3.14154 -0.00006 0.00003 -3.14158 -3.14157 0.00000 -0.00001 3.14158 3.14154 -0.00004 -0.00003 3.14157 3.14154 -0.00004 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14158 -3.14157 0.00001 -0.00013 -0.00013 0.00018 0.00011 -0.00009 0.00018 0.00011 -0.00009 0.00043 -0.00027 -0.00027 -0.00003 -0.00009 -0.00003 -0.00009 0.00006 -0.00006 0.00006 -0.00006 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00000 -0.00006 0.00000 0.00005 -0.00001 0.00005 -0.00001 -0.00001 -0.00001 0.00014 -0.00015 0.00007 0.00007 -0.00015 0.00007 0.00007 0.00000 0.00000 -0.00002 -0.00003 0.00004 -0.00002 -0.00003 0.00004 -0.00025 -0.00007 0.00032 -0.00025 -0.00007 0.00032 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00000 0.00002 0.00009 -0.00011 0.00002 0.00009 -0.00011 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 0.00005 -0.00003 -0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00004 0.00021 -0.00017 0.00004 0.00021 -0.00017 0.00131 -0.00055 -0.00055 -0.00011 -0.00013 -0.00011 -0.00013 0.00011 -0.00002 0.00011 -0.00002 -0.00003 0.00004 -0.00003 0.00004 0.00006 0.00006 0.00006 0.00006 0.00022 0.00002 0.00022 0.00002 0.00003 0.00003 0.00024 -0.00099 0.00039 0.00060 -0.00099 0.00039 0.00060 -0.00004 -0.00004 0.00017 -0.00050 0.00032 0.00017 -0.00050 0.00032 -0.00059 -0.00008 0.00067 -0.00059 -0.00008 0.00067 -0.00027 0.00024 0.00002 -0.00027 0.00024 0.00002 -0.00002 0.00047 -0.00046 -0.00002 0.00047 -0.00046 0.00005 -0.00009 0.00004 0.00005 -0.00009 0.00004 -0.00017 0.00015 0.00003 -0.00017 0.00015 0.00003 0.00008 0.00005 -0.00013 0.00008 0.00005 -0.00013 -0.00029 -0.00045 0.00027 0.00045 -0.00002 -0.00002 -0.00004 -0.00004 0.00004 0.00023 0.00006 0.00025 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00021 -0.00002 -0.00022 -0.00001 0.00037 0.00019 -0.00036 -0.00017 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 -0.00051 0.00053 0.00023 -0.00024 0.00053 0.00023 -0.00024 0.00128 -0.00071 -0.00071 -0.00011 -0.00026 -0.00011 -0.00026 0.00014 -0.00024 0.00014 -0.00024 -0.00010 0.00002 -0.00010 0.00002 -0.00021 -0.00002 -0.00021 -0.00002 0.00009 -0.00006 0.00009 -0.00006 -0.00005 -0.00005 0.00047 -0.00099 0.00051 0.00047 -0.00099 0.00051 0.00047 -0.00003 -0.00003 0.00001 -0.00019 0.00018 0.00001 -0.00019 0.00018 -0.00143 -0.00020 0.00163 -0.00143 -0.00020 0.00163 -0.00025 0.00029 -0.00004 -0.00025 0.00029 -0.00004 0.00009 0.00068 -0.00076 0.00009 0.00068 -0.00076 0.00011 -0.00001 -0.00010 0.00011 -0.00001 -0.00010 -0.00016 0.00027 -0.00011 -0.00016 0.00027 -0.00011 0.00004 0.00008 -0.00012 0.00004 0.00008 -0.00012 -0.00025 -0.00040 0.00024 0.00039 -0.00003 -0.00003 -0.00006 -0.00006 0.00008 0.00025 0.00011 0.00027 -0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00021 -0.00005 -0.00023 -0.00001 0.00033 0.00017 -0.00032 -0.00015 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.52964 3.52964 2.69077 2.60898 1.92833 2.69077 2.60898 1.92833 2.65013 2.51332 2.51332 2.68795 2.68332 2.68795 2.68332 2.66157 2.07531 2.66157 2.07531 2.66788 2.06328 2.66788 2.06328 2.67431 2.07035 2.67431 2.07035 2.67103 2.07081 2.67103 2.07081 2.06918 2.06918 1.45699 2.23722 2.01537 2.03059 2.23723 2.01537 2.03059 1.99077 1.99077 2.04135 2.14912 2.09271 2.04135 2.14912 2.09271 2.06682 1.99312 2.22324 2.06682 1.99312 2.22324 2.09713 2.09444 2.09162 2.09713 2.09444 2.09162 2.07867 2.08421 2.12030 2.07867 2.08421 2.12030 2.09998 2.08475 2.09845 2.09998 2.08475 2.09845 2.11758 2.07385 2.09175 2.11758 2.07385 2.09175 2.08029 2.09984 2.10305 2.08029 2.09984 2.10305 3.14149 -0.00033 -3.14132 0.00030 -3.14146 0.00016 0.00020 -3.14137 3.14134 0.00000 -0.00033 3.14152 3.14138 -0.00019 -0.00014 3.14147 -3.14103 0.00053 0.00049 -3.14113 -0.00005 0.00030 -3.14154 -0.00022 3.14141 3.14159 -0.00002 -0.00003 3.14155 3.14158 0.00004 0.00001 -3.14153 -3.14157 -0.00002 -0.00001 3.14155 3.14154 -0.00004 -0.00003 3.14158 0.00003 -3.14154 -3.14155 0.00007 0.00003 -3.14154 -3.14152 0.00009 0.00000 3.14158 3.14154 -0.00006 0.00003 -3.14159 -3.14157 -0.00001 -0.00002 3.14158 3.14155 -0.00004 -0.00003 3.14158 3.14155 -0.00003 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14158 -3.14157 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000079 0.006258 0.001580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.090167e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 8 9 6 8 20 7 9 21 5 8 9 10 12 11 13 14 22 15 23 16 24 17 25 18 26 19 27 18 28 19 29 30 31 1.8681 1.8681 1.4236 1.3805 1.0206 1.4236 1.3805 1.0206 1.4017 1.3304 1.3304 1.4225 1.4201 1.4225 1.4201 1.4084 1.0983 1.4084 1.0983 1.4118 1.0918 1.4118 1.0918 1.4153 1.0956 1.4153 1.0956 1.4134 1.0959 1.4134 1.0959 1.095 1.095 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 6 6 8 7 7 9 5 4 2 2 10 3 3 11 1 1 2 1 1 3 6 6 14 7 7 15 6 6 16 7 7 17 10 10 18 11 11 19 12 12 18 13 13 19 14 14 16 15 15 17 1 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 9 8 20 20 9 21 21 8 9 10 12 12 11 13 13 2 4 4 3 5 5 14 22 22 15 23 23 16 24 24 17 25 25 18 26 26 19 27 27 18 28 28 19 29 29 16 30 30 17 31 31 83.4524 128.24 115.443 116.317 128.24 115.4429 116.317 114.0648 114.0647 116.9603 123.1461 119.8936 116.9603 123.1461 119.8936 118.5021 114.209 127.2889 118.5021 114.2091 127.2888 120.1708 119.9861 119.8431 120.1708 119.9861 119.8431 119.0943 119.3777 121.5281 119.0942 119.3776 121.5282 120.314 119.4478 120.2383 120.3139 119.4478 120.2383 121.3377 118.8073 119.855 121.3377 118.8073 119.855 119.1897 120.3076 120.5028 119.1897 120.3076 120.5027 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 8 8 8 8 20 20 6 6 20 20 9 9 21 21 7 7 21 21 8 5 5 4 4 2 2 12 12 2 2 10 10 3 3 13 13 3 3 11 11 6 6 22 22 7 7 23 23 6 6 24 24 7 7 25 25 10 10 26 26 11 11 27 27 12 12 28 28 13 13 29 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 9 9 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 5 8 8 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 4 3 5 10 12 10 12 1 4 1 4 11 13 11 13 1 5 1 5 9 1 2 1 3 14 22 14 22 16 24 16 24 15 23 15 23 17 25 17 25 18 26 18 26 19 27 19 27 18 28 18 28 19 29 19 29 16 30 16 30 17 31 17 31 14 30 14 30 15 31 15 180.0084 0.004 -179.9984 -0.0055 -179.9904 0.011 0.0149 -179.9837 179.9806 -0.0143 -0.0247 179.9804 179.9881 -0.0113 -0.0088 179.9919 -179.9656 0.0425 0.0313 -179.9606 -0.0027 -0.0018 -180.0067 0.0059 179.9981 180.0001 -0.0006 -0.0013 179.998 179.9994 0.0019 0.0009 -179.9966 -179.9996 -0.0014 -0.0002 179.998 179.9976 -0.0017 -0.0017 179.9989 0.0013 -179.9968 -179.998 0.0039 0.002 -179.9969 -179.9962 0.0049 -0.0004 179.9992 179.997 -0.0034 0.0019 -179.9995 -179.9988 -0.0002 -0.0009 179.9995 179.9972 -0.0024 -0.0018 179.9988 179.9971 -0.0024 0.0004 -179.9999 -179.9992 0.0004 -0.0002 179.9992 -179.9988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.24159999999983 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.741107 0.000000 2.741102 5.144871 0.000000 2.610578 2.466789 3.608622 0.000000 2.610574 3.608620 2.466789 1.348351 0.000000 4.127044 1.432083 6.332826 3.101817 4.426544 0.000000 4.127036 6.332823 1.432081 4.426542 3.101815 7.396454 0.000000 1.812355 1.377540 3.835797 1.333972 2.266755 2.506277 4.970488 0.000000 1.812343 3.835789 1.377545 2.266753 1.333971 4.970484 2.506282 2.490963 0.000000 5.115804 2.412021 7.546729 4.489949 5.793186 1.413246 8.689716 3.725451 6.215854 0.000000 5.115798 7.546728 2.412020 5.793186 4.489948 8.689718 1.413246 6.215860 3.725457 9.939076 0.000000 4.825879 2.498361 6.567324 2.995775 4.317655 1.403457 7.416273 3.022715 5.195828 2.445822 8.788837 0.000000 4.825877 6.567326 2.498365 4.317657 2.995779 7.416277 1.403460 5.195835 3.022727 8.788840 2.445822 7.169846 0.000000 6.435912 3.697694 8.750989 5.463298 6.806912 2.421984 9.813418 4.917391 7.391751 1.394140 11.111692 2.807283 9.774830 0.000000 6.435908 8.750990 3.697695 6.806913 5.463299 9.813422 2.421987 7.391759 4.917400 11.111694 1.394141 9.774829 2.807283 12.227103 0.000000 6.211525 3.753537 7.933075 4.334755 5.620600 2.414067 8.720581 4.415221 6.568334 2.800528 10.109551 1.397021 8.367862 2.418105 11.042170 0.000000 6.211522 7.933077 3.753539 5.620603 4.334759 8.720585 2.414071 6.568341 4.415231 10.109555 2.800528 8.367863 1.397020 11.042171 2.418105 9.493851 0.000000 6.907978 4.226740 8.927579 5.408192 6.741989 2.796856 9.834660 5.202377 7.550078 2.426372 11.195769 2.430973 9.596050 1.399291 12.203109 1.397672 10.773130 0.000000 6.907976 8.927581 4.226743 6.741992 5.408196 9.834666 2.796861 7.550086 5.202388 11.195773 2.426373 9.596052 2.430973 12.203111 1.399291 10.773131 1.397673 12.019026 0.000000 2.780069 1.021476 5.444654 3.326597 4.308347 2.097298 6.746574 2.056856 4.251839 2.530643 7.852162 3.381570 7.161908 3.921650 9.129678 4.511356 8.551586 4.733539 9.445707 0.000000 2.780061 5.444652 1.021475 4.308347 3.326593 6.746574 2.097296 4.251845 2.056856 7.852161 2.530643 7.161903 3.381572 9.129675 3.921652 8.551582 4.511358 9.445702 4.733541 5.559097 0.000000 5.068840 2.624177 7.682807 5.000769 6.218694 2.182097 8.928536 4.000857 6.422676 1.086440 10.094802 3.434494 9.190022 2.150594 11.337421 3.886926 10.550872 3.407175 11.550421 2.295111 7.848859 0.000000 5.068834 7.682806 2.624175 6.218694 5.000767 8.928538 2.182097 6.422683 4.000861 10.094803 1.086441 9.190019 3.434495 11.337419 2.150595 10.550870 3.886926 11.550418 3.407175 7.848860 2.295112 10.134211 0.000000 4.548723 2.779502 5.879972 2.279020 3.497183 2.184860 6.585734 2.768555 4.545763 3.446472 7.984052 1.094178 6.213934 3.901298 8.889719 2.155975 7.361507 3.415220 8.624667 3.783352 6.582082 4.353623 8.475805 0.000000 4.548721 5.879974 2.779503 3.497185 2.279024 6.585738 2.184859 4.545768 2.768564 7.984055 3.446470 6.213934 1.094177 8.889720 3.901297 7.361506 2.155975 8.624666 3.415221 6.582086 3.783352 8.475807 4.353622 5.218488 0.000000 7.261616 4.562727 9.687033 6.496846 7.832361 3.410665 10.798565 5.855186 8.344875 2.151645 12.070331 3.897226 10.814277 1.089945 13.218352 3.406081 12.097344 2.159959 13.238168 4.601652 10.003716 2.469735 12.244689 4.991215 9.948728 0.000000 7.261610 9.687033 4.562726 7.832362 6.496846 10.798568 3.410668 8.344882 5.855193 12.070332 2.151646 10.814275 3.897226 13.218351 1.089944 12.097343 3.406081 13.238166 2.159958 10.003718 4.601653 12.244690 2.469735 9.948727 4.991214 14.192801 0.000000 6.904162 4.643067 8.337603 4.744018 5.922354 3.400858 8.972811 5.092147 7.010657 3.891371 10.382154 2.151251 8.453466 3.407552 11.206493 1.090844 9.470280 2.159834 10.802750 5.480192 9.047166 4.977765 10.919865 2.465584 7.397491 4.308100 12.282382 0.000000 6.904160 8.337604 4.643070 5.922356 4.744022 8.972815 3.400861 7.010662 5.092157 10.382157 3.891371 8.453466 2.151250 11.206493 3.407552 9.470280 1.090843 10.802748 2.159835 9.047170 5.480194 10.919867 4.977765 7.397491 2.465584 12.282383 4.308100 9.321429 0.000000 7.991856 5.313798 9.965122 6.410160 7.727562 3.884099 10.828434 6.273931 8.588971 3.410055 12.203238 3.414407 10.521254 2.160501 13.174344 2.159732 11.653542 1.087244 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AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802978 0.000000 2.802977 5.174449 0.000000 2.701439 2.429185 3.626845 0.000000 2.701439 3.626846 2.429184 1.401709 0.000000 4.190280 1.423617 6.350269 3.068214 4.448465 0.000000 4.190279 6.350269 1.423617 4.448464 3.068214 7.401607 0.000000 1.868073 1.380495 3.843556 1.330364 2.292479 2.522959 4.977016 0.000000 1.868072 3.843556 1.380495 2.292478 1.330364 4.977016 2.522959 2.486672 0.000000 5.181031 2.426162 7.588181 4.467960 5.828048 1.422456 8.715938 3.751856 6.238509 0.000000 5.181029 7.588181 2.426161 5.828047 4.467959 8.715938 1.422456 6.238509 3.751856 9.990289 0.000000 4.913756 2.500828 6.570611 2.968225 4.337201 1.420091 7.404447 3.056351 5.204157 2.460398 8.793891 0.000000 4.913755 6.570611 2.500828 4.337200 2.968224 7.404446 1.420091 5.204157 3.056351 8.793891 2.460398 7.134825 0.000000 6.522737 3.726542 8.801869 5.459474 6.857889 2.453685 9.847568 4.965014 7.430250 1.408371 11.169079 2.838067 9.784187 0.000000 6.522735 8.801869 3.726542 6.857889 5.459474 9.847568 2.453685 7.430250 4.965014 11.169079 1.408371 9.784188 2.838068 12.288416 0.000000 6.312183 3.769215 7.947913 4.325144 5.654229 2.441254 8.717578 4.462864 6.591423 2.815531 10.122185 1.411834 8.336986 2.439660 11.055722 0.000000 6.312182 7.947912 3.769214 5.654228 4.325143 8.717578 2.441254 6.591423 4.462864 10.122184 2.815532 8.336986 1.411834 11.055721 2.439661 9.462329 0.000000 7.014583 4.259609 8.969425 5.411175 6.794041 2.837633 9.857790 5.261723 7.591318 2.449229 11.238028 2.463047 9.590521 1.415297 12.246212 1.413399 10.767312 0.000000 7.014581 8.969424 4.259608 6.794041 5.411174 9.857789 2.837632 7.591318 5.261722 11.238028 2.449229 9.590521 2.463047 12.246212 1.415297 10.767312 1.413400 12.041149 0.000000 2.819675 1.020553 5.496269 3.295065 4.331124 2.077634 6.785138 2.048537 4.267719 2.530767 7.919486 3.378819 7.185691 3.936153 9.206569 4.518883 8.588234 4.755054 9.512326 0.000000 2.819674 5.496270 1.020553 4.331124 3.295065 6.785139 2.077633 4.267720 2.048537 7.919487 2.530766 7.185692 3.378818 9.206570 3.936152 8.588235 4.518882 9.512327 4.755052 5.636823 0.000000 5.107872 2.636023 7.728441 4.976706 6.250221 2.188924 8.960409 4.013896 6.440170 1.098332 10.154252 3.455579 9.204203 2.174708 11.404960 3.913862 10.575233 3.442876 11.604955 2.290213 7.920957 0.000000 5.107869 7.728440 2.636022 6.250219 4.976705 8.960408 2.188924 6.440170 4.013895 10.154251 1.098332 9.204203 3.455579 11.404959 2.174708 10.575232 3.913862 11.604955 3.442876 7.920955 2.290211 10.200155 0.000000 4.606487 2.744664 5.841971 2.228730 3.488795 2.174855 6.540069 2.767459 4.521033 3.445712 7.951142 1.091831 6.153325 3.929823 8.865837 2.190320 7.309695 3.457919 8.593361 3.746884 6.558283 4.352049 8.447882 0.000000 4.606484 5.841969 2.744663 3.488792 2.228727 6.540067 2.174854 4.521030 2.767457 7.951140 3.445711 6.153324 1.091831 8.865835 3.929824 7.309694 2.190322 8.593360 3.457919 6.558281 3.746882 8.447881 4.352048 5.139762 0.000000 7.340336 4.593502 9.743861 6.495192 7.886112 3.443060 10.838826 5.901126 8.385083 2.168176 12.135426 3.933632 10.830134 1.095589 13.287722 3.436639 12.117910 2.182916 13.289083 4.617346 10.087657 2.493554 12.319914 5.025354 9.929841 0.000000 7.340334 9.743861 4.593502 7.886112 6.495191 10.838826 3.443060 8.385083 5.901126 12.135426 2.168177 10.830135 3.933633 13.287723 1.095589 12.117911 3.436640 13.289083 2.182915 10.087656 4.617345 12.319915 2.493555 9.929843 5.025355 14.270616 0.000000 7.009422 4.658782 8.339352 4.738896 5.951192 3.429880 8.955215 5.141432 7.030287 3.911378 10.376147 2.164540 8.405385 3.434626 11.198643 1.095857 9.417281 2.177313 10.773464 5.489593 9.069238 5.009710 10.927171 2.510999 7.336550 4.346085 12.281202 0.000000 7.009421 8.339352 4.658783 5.951192 4.738896 8.955216 3.429880 7.030287 5.141433 10.376147 3.911378 8.405386 2.164540 11.198644 3.434626 9.417282 1.095857 10.773465 2.177313 9.069237 5.489593 10.927172 5.009710 7.336551 2.511002 12.281202 4.346085 9.245534 0.000000 8.106722 5.354472 10.011140 6.421828 7.786063 3.932619 10.854275 6.341403 8.637084 3.441822 12.247137 3.453733 10.516131 2.183159 13.217073 2.183533 11.645316 1.094988 12.950082 5.829413 10.579619 4.347129 12.646968 4.363413 9.492748 2.519610 14.271764 2.514728 11.583246 0.000000 8.106720 10.011139 5.354471 7.786062 6.421827 10.854275 3.932618 8.637083 6.341403 12.247137 3.441822 10.516131 3.453733 13.217073 2.183159 11.645316 2.183533 12.950082 1.094988 10.579617 5.829411 12.646968 4.347129 9.492749 4.363414 14.271763 2.519609 11.583245 2.514728 13.828051 0.000000 1.1230337 0.1230147 0.1108702 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10153 NPrTT= 51794 LenC2= 8216 LenP2D= 26190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1156.29411497953 -1156.01660569896 0.277509280570 -1156.45182921525 -0.435223516284 -1156.40824780040 0.043581414846 -1156.59293494878 -0.184687148379 -1156.63028835323 -0.037353404447 -1156.63325038678 -0.002962033558 -1156.63363237081 -0.000381984029 -1156.63366127518 -0.000028904369 -1156.63366616354 -0.000004888355 -1156.63382665264 -0.000160489108 -1156.63382667983 -0.000000027182 -1156.63382669247 -0.000000012647 -1156.63382682630 -0.000000133828 -1156.63382686563 -0.000000039332 -1156.63382686627 -0.000000000638 -1156.63382686639 -0.000000000118 -1156.63382686636 0.000000000025 -1156.63382687 18 1.152500516377e+03 -5.405839587926e+03 1.748906809261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68960091e-05 1.49909171e+00 -2.13326224e-03 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 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000000819 0.036263216 -0.000059764 -0.004469262 -0.013743874 -0.000025168 0.004462805 -0.013745770 0.000062365 -0.040525754 -0.008169250 -0.000415962 0.040524364 -0.008172689 0.000429559 0.010053594 0.018969877 0.000089620 -0.010050504 0.018967836 -0.000107677 0.006309113 -0.000955087 0.000082479 -0.006302096 -0.000955988 -0.000062957 0.001708499 -0.001045726 0.000022303 -0.001708118 -0.001045649 -0.000015520 0.013709030 -0.009757593 0.000157872 -0.013710418 -0.009754333 -0.000131898 -0.010007815 0.005702800 -0.000112944 0.010007258 0.005702777 0.000096205 -0.001007162 -0.008093089 -0.000002703 0.001007284 -0.008092796 0.000011887 -0.009091134 -0.007304763 -0.000090121 0.009090029 -0.007305666 0.000095864 0.000423702 -0.001865748 -0.000003550 -0.000422849 -0.001864197 -0.000005885 0.000803264 0.007422709 0.000001534 -0.000802782 0.007422478 -0.000013965 0.000590877 0.004789580 0.000005105 -0.000591048 0.004789170 -0.000006590 -0.003519731 0.001877576 -0.000043449 0.003520034 0.001877561 0.000036656 0.000524691 -0.003099521 0.000007321 -0.000524795 -0.003099620 -0.000001989 -0.004657514 -0.002857121 -0.000046573 0.004657256 -0.002857100 0.000047946 0.040525754 0.009084869 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1156.64243692912 -1156.64256263902 -0.000125709901 -1156.64255705221 0.000005586809 -1156.64256384212 -0.000006789913 -1156.64272971402 -0.000165871896 -1156.64272959724 0.000000116781 -1156.64272973551 -0.000000138269 -1156.64272993156 -0.000000196049 -1156.64272997496 -0.000000043407 -1156.64272997539 -0.000000000431 -1156.64272997545 -0.000000000054 -1156.64272997546 -0.000000000013 -1156.64272998 12 1.151828925551e+03 -5.382492499286e+03 1.737638746271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081681. IVT= 169128 IEndB= 169128 NGot= 402653184 MDV= 96116176 LenX= 96116176 LenY= 96066451 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.130270 -14.060989 -14.060988 -14.030033 -14.030003 -10.009321 -10.009319 -9.960823 -9.960820 -9.913198 -9.913196 -9.910709 -9.910709 -9.906122 -9.906120 -9.903037 -9.903037 -9.898930 -9.898928 -7.731445 -5.753039 -5.750283 -5.741799 -0.957723 -0.904330 -0.886349 -0.779923 -0.776175 -0.747285 -0.731731 -0.679920 -0.679432 -0.677647 -0.672245 -0.601639 -0.583899 -0.562711 -0.562349 -0.541784 -0.514781 -0.496270 -0.495174 -0.480296 -0.447924 -0.441044 -0.417381 -0.410843 -0.399574 -0.395998 -0.394427 -0.383621 -0.382791 -0.377492 -0.374924 -0.372053 -0.343051 -0.322967 -0.320769 -0.315354 -0.306879 -0.304905 -0.290190 -0.259092 -0.258007 -0.241918 -0.227839 -0.227503 -0.220498 -0.202742 -0.174497 -0.062754 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1.041817 1.052375 1.093903 1.131057 1.137465 1.144136 1.192990 1.196876 1.273801 1.282983 1.299513 1.376836 1.386314 1.430843 1.454066 1.498158 1.502596 1.602061 5.075708 5.092795 5.165321 7.439710 22.282774 22.312084 22.418009 22.428412 22.547132 22.550643 22.557571 22.560714 22.631416 22.632836 22.673277 22.675625 22.769477 22.772520 31.445460 31.481708 31.485160 31.572309 191.703589 121.095927 22.045332 22.045467 22.048186 22.045381 15.955716 15.956018 15.957033 15.957328 15.954755 15.955010 15.956209 15.956256 15.955713 15.955889 15.956191 15.956240 15.954150 15.954400 18.392601 17.455190 17.458900 17.472171 1.913665 1.924257 1.966667 1.631592 1.573915 1.999403 2.117539 1.621031 1.695578 1.641166 1.830677 1.694116 1.681524 1.449040 1.584528 1.646277 1.571712 1.425595 1.375134 1.673297 1.245472 1.308646 1.618506 1.225481 1.533135 1.486014 1.469023 1.419450 1.467377 1.230222 1.232271 1.419907 1.131322 1.410103 1.414691 1.085140 1.375980 1.361550 1.349212 1.768005 1.906436 1.306266 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2.893876 2.733104 2.942785 2.940006 2.959112 2.863458 2.866726 2.806753 2.617481 2.617964 2.759440 2.531496 2.555963 3.153176 2.676132 3.348374 3.005727 3.029485 3.861811 3.628195 3.032446 2.947380 4.079130 13.839157 13.889850 13.870019 29.799650 57.409127 57.409441 57.399097 57.401025 57.408072 57.407611 57.406512 57.407303 57.391764 57.392005 57.396184 57.396215 57.381246 57.381562 80.092164 80.070992 80.071433 80.046395 495.300097 1.151828925551D+03 PT1248.200S 2018-03-24T19:26:44.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.167778 -0.401444 -0.401446 -0.087349 -0.087348 0.468183 0.468181 -0.136377 -0.136380 -0.471851 -0.471851 -0.327377 -0.327376 -0.198726 -0.198726 -0.232660 -0.232659 -0.259033 -0.259034 0.322095 0.322094 0.227359 0.227358 0.320332 0.320332 0.229059 0.229059 0.231201 0.231200 0.232704 0.232703 0.00000 -10.00932 -10.00932 -9.96082 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13027 -14.06099 -14.06099 -14.03003 -14.03000 -10.00932 -10.00932 -9.96082 -9.96082 -9.91320 -9.91320 -9.91071 -9.91071 -9.90612 -9.90612 -9.90304 -9.90304 -9.89893 -9.89893 -7.73145 -5.75304 -5.75028 -5.74180 -0.95772 -0.90433 -0.88635 -0.77992 -0.77618 -0.74729 -0.73173 -0.67992 -0.67943 -0.67765 -0.67225 -0.60164 -0.58390 -0.56271 -0.56235 -0.54178 -0.51478 -0.49627 -0.49517 -0.48030 -0.44792 -0.44104 -0.41738 -0.41084 -0.39957 -0.39600 -0.39443 -0.38362 -0.38279 -0.37749 -0.37492 -0.37205 -0.34305 -0.32297 -0.32077 -0.31535 -0.30688 -0.30490 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0.90555 0.81256 -0.10425 -0.17895 0.20060 1.17451 0.81413 0.77965 0.43140 0.85547 0.82399 0.85311 0.00514 0.13328 0.23823 1.17451 0.81413 0.77965 0.43140 0.85548 0.82399 0.85310 0.00513 0.13328 0.23824 1.17434 0.81413 0.74663 0.54829 0.90430 0.92508 0.79943 0.07689 0.19574 0.26967 1.17434 0.81413 0.74663 0.54829 0.90430 0.92508 0.79943 0.07688 0.19574 0.26967 1.17434 0.81408 0.75232 0.55332 0.97095 0.89017 0.76777 0.11798 0.04296 0.23901 1.17434 0.81408 0.75232 0.55332 0.97095 0.89017 0.76777 0.11799 0.04295 0.23901 1.17442 0.81416 0.75696 0.51322 0.93060 0.91802 0.75400 0.10656 -0.01294 0.24284 1.17442 0.81416 0.75696 0.51322 0.93061 0.91802 0.75400 0.10657 -0.01295 0.24284 1.17442 0.81411 0.75569 0.53837 0.91312 0.94233 0.74550 -0.04979 0.14732 0.24704 1.17442 0.81411 0.75569 0.53837 0.91312 0.94233 0.74550 -0.04979 0.14732 0.24704 1.17440 0.81420 0.75333 0.52723 0.92798 0.91314 0.76778 0.09868 0.02670 0.25205 1.17440 0.81420 0.75333 0.52723 0.92798 0.91315 0.76778 0.09867 0.02671 0.25205 0.49463 0.18628 0.49463 0.18628 0.51585 0.26605 0.51585 0.26605 0.50578 0.17267 0.50578 0.17267 0.51602 0.25763 0.51602 0.25763 0.51558 0.25760 0.51558 0.25760 0.51562 0.25550 0.51562 0.25550 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.153041 -0.392344 -0.392344 -0.103215 -0.103215 0.446003 0.446002 -0.108920 -0.108920 -0.454494 -0.454494 -0.322899 -0.322899 -0.197849 -0.197849 -0.228108 -0.228109 -0.255503 -0.255502 0.319098 0.319098 0.218098 0.218098 0.321556 0.321556 0.226358 0.226358 0.226821 0.226821 0.228877 0.228877 0.00000 5.43941736e-05 1.47349568e+00 -1.58796761e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 3.7453 -0.0040 3.7453 -93.8326 -101.2065 -127.2050 -0.0007 0.3491 -0.0194 13.5821 6.2082 -19.7902 -0.0007 0.3491 -0.0194 0.0553 -45.6190 0.2648 0.0172 9.1625 0.0008 0.0215 -14.0643 0.0742 0.2625 -9749.8330 -1200.7819 -142.7931 0.1187 -34.6412 0.1096 0.3038 -65.1816 0.5016 -1755.2130 -2136.4214 -268.7438 -0.2913 -15.4699 0.0392 0 -1156.64273 3.212E-9 1.595E-4 10.0979402,4.6156254,-14.7135656,-0.0005271,0.2595164,-0.0144531 C01 [X(C14H12N4S1)] 0.0000544 1.4734957 -0.001588 @ -0.000000109 -0.000175013 -0.000003418 0.000038213 0.000577768 0.000000580 -0.000038140 0.000577883 -0.000000800 -0.000394044 0.000311082 -0.000010844 0.000394079 0.000311423 -0.000001492 -0.000183122 -0.000299208 0.000000767 0.000183048 -0.000299232 0.000004379 0.000096101 -0.000544391 0.000009893 -0.000096135 -0.000544788 0.000007378 0.000096570 0.000147765 0.000001077 -0.000096582 0.000147776 -0.000001002 0.000034119 0.000230648 -0.000000086 -0.000034077 0.000230605 -0.000000809 -0.000010335 -0.000103430 -0.000000274 0.000010346 -0.000103431 0.000000099 0.000107862 -0.000095368 0.000001302 -0.000107865 -0.000095357 -0.000001420 -0.000068179 0.000092632 -0.000000577 0.000068201 0.000092671 0.000000461 0.000019602 -0.000085745 -0.000003414 -0.000019556 -0.000085745 -0.000002752 -0.000014366 -0.000060637 0.000000275 0.000014355 -0.000060632 0.000000045 -0.000039686 -0.000085897 -0.000000264 0.000039700 -0.000085889 0.000000533 -0.000003432 -0.000004619 0.000000137 0.000003431 -0.000004617 -0.000000330 -0.000022903 0.000011619 -0.000000002 0.000022903 0.000011625 0.000000250 0.000012976 -0.000004753 0.000000312 -0.000012974 -0.000004745 -0.000000004 256.24159999999983 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000280484 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H12N4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.24159999999983 0 1 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15695.inp" -scrdir="/scratch/" chk=000280484-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 000280484 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 14 14 14 14 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 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000578 0.000160 0.006578 0.002307 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.246553e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1336.3821081468 222 516 222 70 70 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.24159999999983 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.802978 0.000000 2.802977 5.174448 0.000000 2.701439 2.429184 3.626846 0.000000 2.701439 3.626846 2.429184 1.401709 0.000000 4.190280 1.423617 6.350269 3.068214 4.448465 0.000000 4.190279 6.350269 1.423618 4.448465 3.068214 7.401607 0.000000 1.868072 1.380495 3.843556 1.330364 2.292479 2.522959 4.977016 0.000000 1.868072 3.843555 1.380496 2.292478 1.330364 4.977016 2.522960 2.486671 0.000000 5.181030 2.426162 7.588182 4.467960 5.828049 1.422457 8.715938 3.751856 6.238509 0.000000 5.181029 7.588181 2.426162 5.828048 4.467959 8.715938 1.422457 6.238509 3.751856 9.990289 0.000000 4.913756 2.500827 6.570611 2.968224 4.337200 1.420091 7.404447 3.056351 5.204156 2.460398 8.793891 0.000000 4.913755 6.570610 2.500828 4.337200 2.968224 7.404446 1.420091 5.204157 3.056351 8.793891 2.460399 7.134825 0.000000 6.522737 3.726543 8.801869 5.459475 6.857890 2.453686 9.847569 4.965015 7.430250 1.408371 11.169080 2.838068 9.784188 0.000000 6.522735 8.801868 3.726542 6.857888 5.459473 9.847567 2.453684 7.430249 4.965013 11.169079 1.408370 9.784187 2.838068 12.288416 0.000000 6.312183 3.769214 7.947912 4.325143 5.654229 2.441254 8.717578 4.462864 6.591423 2.815531 10.122185 1.411834 8.336986 2.439661 11.055721 0.000000 6.312182 7.947912 3.769215 5.654228 4.325143 8.717578 2.441254 6.591423 4.462864 10.122185 2.815532 8.336986 1.411834 11.055722 2.439660 9.462329 0.000000 7.014582 4.259609 8.969424 5.411174 6.794041 2.837633 9.857789 5.261723 7.591318 2.449229 11.238028 2.463048 9.590521 1.415297 12.246211 1.413399 10.767312 0.000000 7.014580 8.969424 4.259608 6.794040 5.411173 9.857789 2.837632 7.591317 5.261722 11.238028 2.449229 9.590521 2.463047 12.246212 1.415297 10.767312 1.413399 12.041148 0.000000 2.819675 1.020553 5.496269 3.295065 4.331125 2.077633 6.785139 2.048537 4.267720 2.530767 7.919487 3.378818 7.185691 3.936153 9.206569 4.518882 8.588235 4.755053 9.512326 0.000000 2.819674 5.496269 1.020553 4.331124 3.295064 6.785139 2.077633 4.267719 2.048537 7.919487 2.530766 7.185691 3.378818 9.206570 3.936152 8.588235 4.518883 9.512327 4.755053 5.636823 0.000000 5.107871 2.636023 7.728441 4.976706 6.250221 2.188924 8.960409 4.013896 6.440170 1.098332 10.154252 3.455578 9.204203 2.174709 11.404959 3.913862 10.575233 3.442877 11.604955 2.290212 7.920956 0.000000 5.107870 7.728440 2.636023 6.250220 4.976706 8.960409 2.188924 6.440170 4.013895 10.154252 1.098332 9.204203 3.455580 11.404960 2.174708 10.575232 3.913863 11.604955 3.442876 7.920956 2.290212 10.200155 0.000000 4.606487 2.744664 5.841971 2.228729 3.488795 2.174855 6.540069 2.767459 4.521032 3.445712 7.951142 1.091831 6.153325 3.929824 8.865836 2.190320 7.309695 3.457918 8.593361 3.746883 6.558283 4.352049 8.447882 0.000000 4.606484 5.841968 2.744663 3.488792 2.228726 6.540067 2.174854 4.521030 2.767457 7.951140 3.445712 6.153323 1.091831 8.865835 3.929824 7.309693 2.190322 8.593359 3.457919 6.558280 3.746882 8.447880 4.352049 5.139762 0.000000 7.340335 4.593502 9.743861 6.495191 7.886112 3.443059 10.838826 5.901126 8.385082 2.168176 12.135426 3.933632 10.830134 1.095589 13.287722 3.436640 12.117910 2.182916 13.289082 4.617345 10.087656 2.493554 12.319915 5.025354 9.929840 0.000000 7.340334 9.743861 4.593502 7.886112 6.495191 10.838826 3.443060 8.385083 5.901126 12.135426 2.168177 10.830135 3.933633 13.287723 1.095590 12.117911 3.436640 13.289083 2.182916 10.087656 4.617345 12.319915 2.493555 9.929843 5.025355 14.270615 0.000000 7.009421 4.658782 8.339352 4.738896 5.951192 3.429880 8.955215 5.141433 7.030287 3.911378 10.376148 2.164540 8.405385 3.434625 11.198643 1.095857 9.417282 2.177312 10.773464 5.489592 9.069237 5.009710 10.927172 2.511000 7.336550 4.346085 12.281202 0.000000 7.009421 8.339352 4.658783 5.951192 4.738895 8.955215 3.429879 7.030287 5.141433 10.376148 3.911379 8.405386 2.164540 11.198644 3.434625 9.417282 1.095857 10.773465 2.177312 9.069237 5.489592 10.927172 5.009710 7.336551 2.511002 12.281202 4.346085 9.245534 0.000000 8.106722 5.354473 10.011140 6.421828 7.786064 3.932619 10.854275 6.341404 8.637084 3.441823 12.247138 3.453734 10.516130 2.183159 13.217073 2.183533 11.645317 1.094989 12.950082 5.829412 10.579619 4.347130 12.646968 4.363414 9.492748 2.519610 14.271764 2.514727 11.583246 0.000000 8.106720 10.011138 5.354471 7.786062 6.421827 10.854274 3.932617 8.637083 6.341402 12.247137 3.441822 10.516130 3.453733 13.217073 2.183158 11.645316 2.183532 12.950082 1.094988 10.579617 5.829411 12.646967 4.347129 9.492749 4.363415 14.271763 2.519609 11.583245 2.514728 13.828051 0.000000 C14H12N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.24159999999983 AuxInfo=1/0/N:18,19,14,16,15,17,10,12,11,13,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2/rA:31SNNN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s4;s2;s3;s1s2s4;s1s3s5;s6;s7;s6;s7;s10;s11;s12;s13;s14s16;s15s17;s2;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1230337 0.1230147 0.1108703 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= 10153 NPrTT= 51794 LenC2= 8216 LenP2D= 26190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 8.18D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1156.31511631275 -1155.96009597507 0.355020337674 -1156.44746317031 -0.487367195239 -1156.47061398249 -0.023150812180 -1156.62573665667 -0.155122674182 -1156.63957101828 -0.013834361605 -1156.64230290813 -0.002731889854 -1156.64254451934 -0.000241611205 -1156.64256382877 -0.000019309434 -1156.64272967636 -0.000165847594 -1156.64272893567 0.000000740698 -1156.64272989391 -0.000000958250 -1156.64272998091 -0.000000086997 -1156.64273007459 -0.000000093682 -1156.64273008008 -0.000000005486 -1156.64273008025 -0.000000000175 -1156.64273008027 -0.000000000019 -1156.64273008 17 1.151828926801e+03 -5.382492499731e+03 1.737638734703e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082045. IVT= 169492 IEndB= 169492 NGot= 402653184 MDV= 96115812 LenX= 96115812 LenY= 96066087 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921985. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.11D-14 1.04D-09 XBig12= 9.58D+02 2.45D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.11D-14 1.04D-09 XBig12= 3.91D+02 4.99D+00. 93 vectors produced by pass 2 Test12= 1.11D-14 1.04D-09 XBig12= 2.17D+00 2.08D-01. 93 vectors produced by pass 3 Test12= 1.11D-14 1.04D-09 XBig12= 1.87D-03 6.03D-03. 78 vectors produced by pass 4 Test12= 1.11D-14 1.04D-09 XBig12= 9.19D-07 1.16D-04. 17 vectors produced by pass 5 Test12= 1.11D-14 1.04D-09 XBig12= 7.57D-11 9.07D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.04D-09 XBig12= 4.27D-15 6.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 469 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.584 0.000 204.323 -0.003 -0.014 72.643 652.090 0.000 493.413 -0.010 -0.067 107.349 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1708.200S 2018-03-24T19:34:01.000+01:00 -88.13027 -14.06099 -14.06099 -14.03003 -14.03000 -10.00932 -10.00932 -9.96082 -9.96082 -9.91320 -9.91320 -9.91071 -9.91071 -9.90612 -9.90612 -9.90304 -9.90304 -9.89893 -9.89893 -7.73145 -5.75304 -5.75028 -5.74180 -0.95772 -0.90433 -0.88635 -0.77992 -0.77618 -0.74729 -0.73173 -0.67992 -0.67943 -0.67765 -0.67225 -0.60164 -0.58390 -0.56271 -0.56235 -0.54178 -0.51478 -0.49627 -0.49517 -0.48030 -0.44792 -0.44104 -0.41738 -0.41084 -0.39957 -0.39600 -0.39443 -0.38362 -0.38279 -0.37749 -0.37492 -0.37205 -0.34305 -0.32297 -0.32077 -0.31535 -0.30688 -0.30490 -0.29019 -0.25909 -0.25801 -0.24192 -0.22784 -0.22750 -0.22050 -0.20274 -0.17450 -0.06275 -0.06188 -0.04046 -0.03920 -0.03383 -0.00981 0.00938 0.01658 0.04635 0.05829 0.09455 0.09776 0.10314 0.10372 0.11887 0.13155 0.13429 0.13622 0.13922 0.15568 0.15831 0.15874 0.17677 0.18382 0.19038 0.20165 0.22047 0.22130 0.23345 0.23694 0.25295 0.25600 0.26726 0.27188 0.27866 0.28209 0.28357 0.28708 0.29397 0.30286 0.30578 0.31056 0.32990 0.32990 0.32991 0.33054 0.34600 0.34991 0.35842 0.35940 0.36234 0.37000 0.38182 0.38307 0.38970 0.39071 0.39502 0.40064 0.40423 0.40514 0.41210 0.42493 0.42773 0.43190 0.43344 0.43725 0.44971 0.46415 0.47225 0.48123 0.48313 0.49013 0.50951 0.51761 0.52905 0.56175 0.57901 0.58210 0.58718 0.59719 0.60401 0.60486 0.61352 0.61521 0.62499 0.62579 0.63223 0.64777 0.65515 0.65875 0.69830 0.70673 0.71287 0.77481 0.78500 0.80307 0.81482 0.84752 0.87977 0.88688 0.90338 0.91526 0.91743 0.93960 0.94119 0.95901 0.97437 0.97523 0.99990 1.01359 1.01587 1.04182 1.05237 1.09390 1.13106 1.13746 1.14414 1.19299 1.19688 1.27380 1.28298 1.29951 1.37684 1.38631 1.43084 1.45407 1.49816 1.50260 1.60206 5.07571 5.09280 5.16532 7.43971 22.28277 22.31208 22.41801 22.42841 22.54713 22.55064 22.55757 22.56071 22.63142 22.63284 22.67328 22.67563 22.76948 22.77252 31.44546 31.48171 31.48516 31.57231 191.70359 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 S N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H 0.153041 -0.392344 -0.392345 -0.103216 -0.103216 0.446001 0.446001 -0.108919 -0.108918 -0.454494 -0.454494 -0.322898 -0.322898 -0.197849 -0.197848 -0.228108 -0.228108 -0.255502 -0.255502 0.319098 0.319098 0.218098 0.218099 0.321556 0.321556 0.226358 0.226357 0.226821 0.226821 0.228877 0.228877 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S N N N N C C C C C C C C C C C C C C 0.153041 -0.073245 -0.073246 -0.103216 -0.103216 0.446001 0.446001 -0.108919 -0.108918 -0.236395 -0.236396 -0.001342 -0.001342 0.028508 0.028509 -0.001287 -0.001287 -0.026625 -0.026625 0.00000 -1.26341453e-06 -1.47349423e+00 5.29778983e-04 4.00583886e+02 -2.91264083e-05 2.04322619e+02 -3.21333203e-03 -1.38232541e-02 7.26431212e+01 -4.2583 -0.0019 -0.0009 0.0002 1.4092 6.9153 28.1070 30.1493 56.4242 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.1006 30.1483 56.4242 61.4871 62.9708 139.3245 139.8769 196.1877 215.5883 239.2319 260.4562 295.4084 339.4597 362.1804 410.2664 410.4190 475.0435 481.2245 518.5674 521.8788 533.2901 539.9204 543.1985 555.3624 568.7269 612.8832 615.9262 680.9555 696.4241 696.6273 760.3674 761.5441 762.1930 804.2219 810.8684 820.3067 839.9900 840.2965 913.7500 914.4253 970.0217 970.1153 983.3816 983.5109 1001.4460 1001.6986 1008.5854 1024.8671 1028.4772 1062.6755 1090.3690 1091.7486 1172.2090 1172.5913 1180.4985 1191.1920 1191.4759 1246.5905 1252.8783 1324.3332 1327.5072 1382.1753 1385.3734 1432.6627 1436.8258 1481.4482 1483.4351 1501.0056 1516.3123 1534.8873 1589.0904 1601.0581 1602.0698 1613.9436 1616.5841 3106.4754 3106.5076 3132.7064 3132.7437 3144.1292 3144.1705 3165.3302 3165.4111 3180.0455 3180.4004 3559.0349 3559.7640 5.6010 4.0573 5.9637 4.7674 7.8036 6.3999 5.5620 7.8119 4.0291 3.5353 5.2667 14.4462 6.1767 9.1527 2.9491 2.9422 1.5283 1.7217 4.2869 12.4973 1.8020 8.9807 2.6333 9.9163 7.0390 6.4600 6.5494 8.6687 2.0416 2.0363 8.4949 1.6551 1.6491 8.8295 5.9230 5.9965 1.2675 1.2680 1.4073 1.4081 1.3466 1.3463 6.1755 6.1597 1.3026 1.3025 6.5813 2.4093 2.1890 3.9859 1.5712 1.6070 1.1028 1.0510 4.5503 1.1137 1.1275 2.5341 2.4366 1.3971 1.3790 5.5902 6.9247 2.2717 2.3207 2.4419 2.3606 1.7084 1.6830 6.8825 9.0224 4.7875 5.0861 6.0969 6.0207 1.0888 1.0888 1.0866 1.0866 1.0932 1.0932 1.0987 1.0987 1.0967 1.0966 1.0762 1.0763 0.0026 0.0022 0.0112 0.0106 0.0182 0.0732 0.0641 0.1772 0.1103 0.1192 0.2105 0.7428 0.4194 0.7074 0.2925 0.2920 0.2032 0.2349 0.6792 2.0054 0.3019 1.5425 0.4578 1.8020 1.3414 1.4297 1.4639 2.3683 0.5834 0.5822 2.8937 0.5655 0.5644 3.3646 2.2945 2.3774 0.5269 0.5275 0.6923 0.6937 0.7465 0.7465 3.5185 3.5105 0.7697 0.7700 3.9444 1.4910 1.3642 2.6520 1.1006 1.1285 0.8928 0.8515 3.7361 0.9311 0.9430 2.3202 2.2535 1.4437 1.4319 6.2922 7.8304 2.7472 2.8228 3.1576 3.0606 2.2678 2.2798 9.5532 13.4236 7.2306 7.6913 9.3570 9.2703 6.1905 6.1906 6.2828 6.2830 6.3670 6.3672 6.4861 6.4863 6.5343 6.5353 8.0320 8.0360 1.9445 0.0000 0.0777 0.0000 1.4315 1.5973 4.2757 3.3265 0.0000 11.8065 0.9236 3.2915 0.0574 0.0000 0.0000 0.0050 0.0000 151.2778 0.0000 11.6387 31.8638 39.7231 0.0000 2.6400 2.6539 3.2181 0.0001 32.8978 78.6426 0.0000 0.1777 0.0001 190.1609 0.4747 1.1737 33.3708 0.0000 0.0179 0.0000 25.7666 0.0000 0.1714 3.3817 0.0005 0.0000 5.3191 54.0634 15.5112 13.4683 6.3067 44.5141 0.0000 2.5765 0.0066 3.3490 2.5048 4.0396 76.6521 28.6411 58.2381 2.0243 64.7938 2.7200 110.8506 0.0046 80.5657 30.4314 32.7238 66.9225 2090.5652 0.4778 47.3760 4.4963 138.2769 28.2598 5.8815 24.6220 0.0268 0.0143 12.1551 48.2184 41.4500 5.1627 32.8428 4.9555 44.7419 56.0291 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.24 0.00 0.00 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.24 0.00 0.00 -0.24 0.00 0.00 0.22 0.00 0.00 0.22 0.00 0.00 -0.38 0.00 0.00 -0.38 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 -0.21 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.25 0.00 0.00 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