Gaussian 09 GINC-KIMIK2032 CBGUSER 000208129 EM64L-G09RevD.01 10-Nov-2017 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 224.1319999999999 0 1 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13265.inp" -scrdir="/scratch/" chk=000208129.chk nprocshared=4 mem=7GB #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 000208129 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 16 16 14 14 14 14 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 15.9949146 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 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 2 2 2 2 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 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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 12 13 13 13 15 15 15 16 16 17 17 9 11 14 8 9 12 9 11 13 8 14 22 14 15 26 10 11 18 19 20 21 23 24 25 16 27 28 17 29 30 31 1.2175 1.2113 1.2117 1.4165 1.4497 1.4842 1.4017 1.4589 1.4883 1.4204 1.4428 1.0231 1.4162 1.4921 1.0198 1.3642 1.441 1.1022 1.102 1.1017 1.1155 1.103 1.1079 1.103 1.507 1.1202 1.1141 1.3309 1.0893 1.0818 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 9 11 8 8 14 14 14 15 4 4 6 1 1 4 8 8 11 2 2 5 4 4 4 19 19 20 5 5 5 23 23 24 3 3 6 7 7 7 16 16 27 15 15 17 16 16 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 9 12 12 11 13 13 14 22 22 15 26 26 6 10 10 4 5 5 11 18 18 5 10 10 19 20 21 20 21 21 23 24 25 24 25 25 6 7 7 16 27 28 27 28 28 17 29 29 30 31 31 121.3695 122.4799 116.1505 124.3966 116.3118 119.2909 123.8448 117.6172 118.0811 116.494 119.0358 113.6859 116.4642 119.5762 123.943 118.8993 124.7153 116.3853 124.1065 121.3911 114.4982 117.3965 128.4396 114.1635 111.2986 111.3336 109.4917 110.9819 106.7554 106.7617 110.6346 109.3864 110.6318 108.8467 108.5202 108.7764 123.2293 123.9391 112.697 112.208 108.938 106.8861 110.6393 111.4877 106.4371 122.4274 115.3275 122.2438 123.4735 123.2915 113.2349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 14 14 22 22 8 8 22 22 15 15 26 26 14 14 14 26 26 26 4 4 6 6 8 8 18 18 7 7 27 27 28 28 15 15 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 16 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 17 6 10 6 10 1 5 1 5 19 20 21 19 20 21 1 4 1 4 2 10 2 10 23 24 25 23 24 25 4 10 4 10 3 7 3 7 3 6 3 6 16 27 28 16 27 28 11 18 11 18 2 5 2 5 17 29 17 29 17 29 30 31 30 31 -178.1464 0.4316 1.9347 -179.4873 179.8678 -0.0455 -0.2084 179.8783 60.8861 -63.5062 178.6755 -119.0368 116.5709 -1.2474 179.8965 -0.1959 0.2209 -179.8714 179.8591 0.0562 -0.4744 179.7227 -58.9286 -178.8253 61.3666 121.3784 1.4817 -118.3264 -174.3884 7.1023 -2.3094 179.1814 3.4531 179.3817 -168.5917 7.3368 -13.6245 170.4806 -155.8182 28.2869 -86.3815 36.4789 151.1111 57.7978 -179.3418 -64.7096 -0.6024 178.6002 177.8631 -2.9342 -179.418 0.3586 1.33 -178.8934 78.2224 -102.1804 -43.6726 135.9247 -161.9169 17.6804 179.7289 -0.1524 0.1593 -179.722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 186 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= 8515 NPrTT= 43764 LenC2= 7468 LenP2D= 24396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.73D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00163 0.00208 0.00524 0.00575 0.00646 0.00962 0.00993 0.01049 0.01250 0.01270 0.01331 0.01421 0.01660 0.01812 0.01927 0.02069 0.03004 0.03057 0.04362 0.04582 0.04931 0.05712 0.06478 0.07069 0.07349 0.07644 0.07653 0.10082 0.13413 0.15274 0.15795 0.15921 0.15971 0.15994 0.16001 0.16006 0.16010 0.16062 0.16092 0.16206 0.16347 0.21502 0.22097 0.22683 0.22939 0.23427 0.24454 0.24906 0.25004 0.25027 0.25554 0.26438 0.27440 0.30581 0.31651 0.31979 0.32179 0.32291 0.32831 0.33108 0.33354 0.33361 0.33414 0.33463 0.33647 0.33955 0.34860 0.34904 0.35367 0.35487 0.36430 0.37665 0.38181 0.39736 0.41723 0.42716 0.43782 0.43934 0.44463 0.49180 0.53439 0.59235 0.61823 0.80796 0.97264 0.98901 RFO step: Lambda=-1.78146763D-08. 1 2 0.00073707 0.00000053 0.00000037 0.00000025 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 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 2.39345 2.39397 2.38233 2.66586 2.70268 2.78823 2.63481 2.74058 2.79587 2.65757 2.69087 1.92801 2.63135 2.79732 1.92961 2.61158 2.73527 2.05470 2.09139 2.09154 2.08013 2.08317 2.07844 2.08346 2.87385 2.08285 2.09207 2.56122 2.08052 2.07120 2.07217 2.12115 2.13730 2.02473 2.18022 2.03368 2.06928 2.20824 2.03298 2.04195 2.10087 2.11465 2.05980 1.99469 2.10983 2.17867 2.11157 2.14305 2.02856 2.11692 2.09907 2.06720 2.09070 2.18280 2.00968 1.94693 1.94753 1.85858 1.93085 1.88885 1.88776 1.92255 1.86484 1.92363 1.93130 1.89198 1.92982 2.16637 2.15082 1.96593 1.97053 1.86235 1.88677 1.92225 1.93016 1.88876 2.16116 2.03270 2.08933 2.12332 2.11891 2.04092 -3.13925 0.00094 0.00493 -3.13807 -3.14153 0.00001 -0.00237 3.13917 1.07972 -1.08984 3.13703 -2.05942 2.05421 -0.00211 3.14063 -0.00091 -0.00146 3.14019 -3.14159 0.00082 0.00051 -3.14026 -1.03043 -3.12915 1.05648 2.11070 0.01198 -2.08557 -3.13134 0.01172 0.00344 -3.13669 -0.00386 3.12520 -3.13860 -0.00954 -0.09013 3.06386 -3.09465 0.05934 -1.69632 0.41780 2.44590 1.31244 -2.85663 -0.82854 -0.00102 3.14158 3.13902 -0.00157 -3.14055 0.00018 0.00005 3.14078 2.00810 -1.13464 -0.07166 3.06879 -2.15852 0.98192 3.13842 -0.01277 -0.00199 3.13000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00004 0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00003 -0.00003 -0.00010 0.00001 0.00004 0.00001 0.00002 -0.00003 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00007 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00005 -0.00006 -0.00001 -0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00003 -0.00002 0.00005 -0.00020 -0.00017 -0.00029 -0.00025 0.00001 0.00011 0.00009 0.00019 0.00036 0.00038 0.00030 0.00028 0.00030 0.00022 0.00012 0.00002 0.00007 -0.00003 -0.00001 -0.00008 0.00004 -0.00003 0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00004 -0.00028 -0.00031 -0.00052 -0.00055 -0.00056 -0.00082 -0.00032 -0.00058 -0.00059 -0.00034 -0.00019 0.00007 0.00119 0.00125 0.00122 0.00080 0.00086 0.00083 0.00010 0.00019 0.00014 0.00023 -0.00005 0.00002 -0.00014 -0.00007 0.00001 -0.00001 -0.00009 -0.00011 -0.00004 -0.00006 -0.00006 -0.00007 -0.00005 -0.00005 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00005 0.00002 0.00002 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00004 -0.00004 0.00006 0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00006 0.00005 -0.00002 0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00007 0.00010 -0.00001 0.00006 -0.00003 -0.00005 0.00004 -0.00001 -0.00007 0.00001 0.00006 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00006 0.00002 -0.00003 -0.00004 -0.00006 -0.00003 -0.00006 -0.00009 -0.00005 0.00001 0.00007 -0.00001 0.00005 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00003 0.00003 0.00041 0.00041 -0.00016 -0.00006 -0.00055 -0.00044 -0.00010 -0.00020 -0.00035 -0.00046 0.00067 0.00064 0.00065 0.00092 0.00089 0.00090 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00003 0.00012 0.00000 0.00008 0.00002 0.00010 0.00008 -0.00004 0.00000 -0.00013 0.00003 0.00000 -0.00003 -0.00005 0.00005 0.00000 -0.00008 0.00004 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00007 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00002 0.00002 -0.00002 0.00001 -0.00015 0.00007 0.00006 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00007 0.00007 -0.00004 0.00002 0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00004 0.00006 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00007 0.00008 0.00006 0.00011 -0.00008 -0.00006 0.00001 -0.00003 -0.00005 -0.00002 0.00008 -0.00002 -0.00007 0.00009 -0.00019 -0.00016 -0.00031 -0.00028 0.00001 0.00005 0.00011 0.00016 0.00032 0.00032 0.00028 0.00022 0.00022 0.00017 0.00013 0.00009 0.00006 0.00002 -0.00005 -0.00011 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00006 -0.00007 -0.00008 -0.00025 -0.00028 -0.00011 -0.00014 -0.00073 -0.00088 -0.00087 -0.00102 -0.00069 -0.00054 -0.00054 -0.00039 0.00186 0.00189 0.00187 0.00171 0.00175 0.00173 0.00014 0.00021 0.00017 0.00024 -0.00008 -0.00001 -0.00014 -0.00008 0.00004 0.00011 -0.00010 -0.00003 -0.00003 0.00004 0.00002 -0.00011 -0.00005 -0.00018 2.39347 2.39397 2.38230 2.66582 2.70273 2.78823 2.63473 2.74062 2.79587 2.65759 2.69085 1.92802 2.63138 2.79730 1.92958 2.61160 2.73521 2.05471 2.09139 2.09152 2.08014 2.08317 2.07843 2.08346 2.87384 2.08286 2.09207 2.56121 2.08050 2.07117 2.07214 2.12113 2.13727 2.02478 2.18020 2.03368 2.06930 2.20825 2.03295 2.04196 2.10073 2.11472 2.05986 1.99472 2.10983 2.17863 2.11156 2.14304 2.02859 2.11692 2.09900 2.06727 2.09066 2.18282 2.00970 1.94693 1.94749 1.85856 1.93087 1.88882 1.88783 1.92253 1.86483 1.92361 1.93132 1.89198 1.92984 2.16636 2.15075 1.96601 1.97059 1.86246 1.88669 1.92219 1.93017 1.88873 2.16110 2.03268 2.08940 2.12330 2.11884 2.04101 -3.13945 0.00077 0.00462 -3.13834 -3.14152 0.00006 -0.00226 3.13933 1.08004 -1.08952 3.13730 -2.05920 2.05443 -0.00194 3.14076 -0.00082 -0.00139 3.14021 3.14155 0.00072 0.00053 -3.14030 -1.03043 -3.12916 1.05647 2.11064 0.01191 -2.08565 -3.13159 0.01145 0.00333 -3.13683 -0.00459 3.12432 -3.13947 -0.01056 -0.09082 3.06332 -3.09519 0.05895 -1.69446 0.41970 2.44777 1.31415 -2.85488 -0.82681 -0.00088 -3.14139 3.13919 -0.00133 -3.14062 0.00016 -0.00009 3.14070 2.00814 -1.13453 -0.07175 3.06876 -2.15855 0.98196 3.13844 -0.01289 -0.00204 3.12982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000009 0.004500 0.000737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.755156e-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 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 12 12 12 13 13 13 15 15 15 16 16 17 17 9 11 14 8 9 12 9 11 13 8 14 22 14 15 26 10 11 18 19 20 21 23 24 25 16 27 28 17 29 30 31 1.2666 1.2668 1.2607 1.4107 1.4302 1.4755 1.3943 1.4503 1.4795 1.4063 1.4239 1.0203 1.3924 1.4803 1.0211 1.382 1.4474 1.0873 1.1067 1.1068 1.1008 1.1024 1.0999 1.1025 1.5208 1.1022 1.1071 1.3553 1.101 1.096 1.0965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 9 9 11 8 8 14 14 14 15 4 4 6 1 1 4 8 8 11 2 2 5 4 4 4 19 19 20 5 5 5 23 23 24 3 3 6 7 7 7 16 16 27 15 15 17 16 16 30 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 9 12 12 11 13 13 14 22 22 15 26 26 6 10 10 4 5 5 11 18 18 5 10 10 19 20 21 20 21 21 23 24 25 24 25 25 6 7 7 16 27 28 27 28 28 17 29 29 30 31 31 121.533 122.4582 116.0086 124.9177 116.5213 118.561 126.5227 116.481 116.9952 120.3712 121.1608 118.0177 114.2872 120.8842 124.8285 120.9842 122.7877 116.2281 121.2907 120.2676 118.4417 119.7885 125.0652 115.1463 111.5509 111.5851 106.4886 110.6294 108.2234 108.1608 110.1538 106.8475 110.2158 110.6553 108.4026 110.5707 124.1237 123.2328 112.6394 112.9029 106.7049 108.104 110.137 110.5901 108.2181 123.8251 116.4652 119.7096 121.6572 121.4044 116.9362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 12 12 8 8 12 12 8 8 8 9 9 9 11 11 13 13 9 9 13 13 9 9 9 11 11 11 14 14 22 22 8 8 22 22 15 15 26 26 14 14 14 26 26 26 4 4 6 6 8 8 18 18 7 7 27 27 28 28 15 15 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 15 15 15 15 15 15 16 16 16 8 8 8 8 9 9 9 9 12 12 12 12 12 12 9 9 9 9 11 11 11 11 13 13 13 13 13 13 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 15 15 10 10 10 10 11 11 11 11 16 16 16 16 16 16 17 17 17 6 10 6 10 1 5 1 5 19 20 21 19 20 21 1 4 1 4 2 10 2 10 23 24 25 23 24 25 4 10 4 10 3 7 3 7 3 6 3 6 16 27 28 16 27 28 11 18 11 18 2 5 2 5 17 29 17 29 17 29 30 31 30 -179.866 0.0537 0.2825 -179.7979 -179.9965 0.0007 -0.1358 179.8614 61.8632 -62.4432 179.7384 -117.9961 117.6976 -0.1208 179.945 -0.0521 -0.0834 179.9195 180.0003 0.0472 0.0293 -179.9238 -59.0393 -179.2871 60.532 120.9341 0.6863 -119.4945 -179.4123 0.6717 0.1969 -179.7191 -0.2213 179.0608 -179.8287 -0.5467 -5.1641 175.5464 -177.3105 3.4 -97.1917 23.9384 140.1396 75.1971 -163.6728 -47.4716 -0.0584 -180.0005 179.8524 -0.0898 -179.9402 0.01 0.003 179.9532 115.0559 -65.0099 -4.1055 175.8287 -123.6742 56.26 179.818 -0.7319 -0.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1319999999999 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.606249 0.000000 6.469092 4.726988 0.000000 2.300019 4.079519 4.298047 0.000000 2.321826 2.285122 5.205256 2.423290 0.000000 4.711583 4.845402 2.337945 2.411867 4.228096 0.000000 7.069338 6.671615 2.321645 4.775900 6.514291 2.379909 0.000000 3.588938 3.615883 2.903376 1.416484 2.810346 1.420378 3.729753 0.000000 1.217549 3.587066 5.326312 1.449701 1.401659 3.762732 6.141607 2.499192 0.000000 4.060909 2.390346 2.789823 2.403129 2.434292 2.458128 4.382256 1.364201 2.844956 0.000000 3.658150 1.211270 4.138211 2.871637 1.458887 3.796680 5.822067 2.478299 2.530486 1.440967 0.000000 2.705398 5.561538 5.105364 1.484221 3.759331 2.846877 4.905952 2.543089 2.490213 3.778907 4.355178 0.000000 2.774821 2.753401 6.594486 3.775134 1.488266 5.715407 7.998207 4.298457 2.455378 3.812755 2.543185 4.945081 0.000000 6.056170 5.257293 1.211737 3.770983 5.218020 1.442779 1.416179 2.526217 5.018710 2.989877 4.430430 4.277897 6.687030 0.000000 8.454972 7.475785 2.791564 6.155314 7.675933 3.744662 1.492060 4.985348 7.463851 5.372236 6.793828 6.384277 9.135025 2.473270 0.000000 8.991359 7.843226 3.476180 6.738773 8.149756 4.417395 2.489374 5.571476 7.995403 5.867087 7.231463 7.004015 9.574447 3.253351 1.506984 0.000000 8.860890 7.213012 3.349485 6.697935 7.772623 4.565501 3.207934 5.463540 7.805815 5.501351 6.746226 7.189761 9.119217 3.442234 2.488652 1.330928 0.000000 5.162511 2.651683 2.083561 3.417067 3.416583 2.742225 4.101617 2.154576 3.946020 1.102174 2.146697 4.693011 4.680362 2.698988 4.825901 5.280033 4.813947 0.000000 3.460281 6.069241 5.055295 2.146048 4.412110 2.863215 4.630253 2.878369 3.226806 4.151928 4.874091 1.102001 5.624828 4.168201 6.114462 6.933106 7.292368 4.952611 0.000000 3.432128 6.070522 5.182447 2.146255 4.401890 2.871315 4.676587 2.895943 3.211154 4.168234 4.877161 1.101706 5.608478 4.234643 6.125161 6.560107 6.758759 4.982499 1.815936 0.000000 2.188717 5.980392 6.158231 2.133547 3.905427 3.942965 6.016600 3.448909 2.507944 4.536102 4.819558 1.115466 4.821806 5.378840 7.497458 8.099306 8.258055 5.540358 1.779725 1.779561 0.000000 4.743036 5.697135 3.214888 2.551984 4.752021 1.023067 2.507445 2.100330 4.000122 3.348199 4.578033 2.401822 6.208458 2.125535 3.990576 4.692573 5.050100 3.750436 2.256030 2.271791 3.510418 0.000000 2.759933 3.525972 7.229962 4.110907 2.142059 6.170882 8.486585 4.794759 2.747120 4.452146 3.280825 5.117961 1.102963 7.226667 9.656676 9.978193 9.489101 5.355155 5.941628 5.644771 4.855240 6.578608 0.000000 3.859569 2.272650 6.706431 4.552647 2.130027 6.201178 8.361667 4.792685 3.381354 4.006318 2.579975 5.847620 1.107903 6.988855 9.372209 9.763619 9.194441 4.671121 6.493596 6.474842 5.837950 6.826182 1.798183 0.000000 2.794237 3.499510 7.149669 4.121254 2.142052 6.181677 8.478773 4.793396 2.764460 4.437301 3.262278 5.135179 1.103000 7.201954 9.666257 10.239191 9.882761 5.327750 5.680764 5.944176 4.871450 6.591381 1.790529 1.797423 0.000000 7.028864 7.189568 3.183867 4.796643 6.766976 2.562578 1.019792 3.971506 6.216761 4.838919 6.248288 4.658101 8.250869 2.108897 2.118663 2.745442 3.559853 4.732560 4.410553 4.240837 5.736295 2.326755 8.631945 8.714601 8.734852 0.000000 8.625310 7.122564 2.437868 6.351885 7.598411 4.015352 2.136839 5.070272 7.560326 5.211016 6.575093 6.782605 9.012677 2.599337 1.120231 2.171641 2.738317 4.500530 6.497684 6.675482 7.891847 4.465524 9.631417 9.140980 9.524445 3.017516 0.000000 9.147712 8.451104 3.755586 6.858986 8.536509 4.470955 2.105538 5.789297 8.220645 6.294880 7.726675 6.907790 10.009031 3.331545 1.114142 2.177694 3.385481 5.806475 6.496976 6.644117 8.001444 4.522442 10.543957 10.297787 10.471591 2.471896 1.789569 0.000000 9.702762 8.850847 4.510684 7.469586 9.031423 5.172156 3.144477 6.403283 8.773118 6.820666 8.192619 7.564343 10.466494 4.137516 2.205037 1.089336 2.122512 6.303801 7.468778 7.012708 8.637133 5.274177 10.814732 10.708208 11.129052 3.107685 3.026280 2.401833 0.000000 9.460966 7.760087 4.312037 7.387189 8.367117 5.396930 4.186804 6.211951 8.431759 6.204945 7.356347 7.874795 9.655574 4.403732 3.494506 2.128319 1.081756 5.540955 8.076447 7.350498 8.904844 5.853047 9.937261 9.697588 10.489192 4.391062 3.786102 4.289365 2.508832 0.000000 8.326447 6.261762 2.640566 6.210172 7.023075 4.203053 3.262467 4.893674 7.209540 4.711311 5.891872 6.902822 8.327131 3.057887 2.759621 2.130835 1.086813 3.914461 7.043895 6.605311 7.958239 4.877428 8.757326 8.320646 9.096971 3.820819 2.658702 3.804337 3.105083 1.810790 0.000000 0.9613229 0.2249141 0.1921354 -14.04357 -14.04289 -10.05439 -10.03843 -10.01535 -9.99896 -9.95447 -9.95053 -9.91891 -9.91721 -9.90240 -9.89369 -1.01250 -1.00142 -0.97092 -0.91797 -0.87541 -0.85679 -0.84107 -0.73414 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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 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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|31 H 1S|2S 1.13242 0.85927 0.96802 0.83736 1.15893 1.19420 1.06886 0.30352 0.34087 0.38085 1.13242 0.85926 0.96996 0.83423 1.29466 1.07730 1.04763 0.42561 0.21614 0.37025 1.13242 0.85925 0.96929 0.84161 1.30356 1.06238 1.05865 0.42442 0.22099 0.36120 1.15917 0.83109 0.81691 0.73649 0.95360 0.95457 1.17280 0.10876 0.11548 0.42145 1.15927 0.83096 0.82919 0.71846 0.97178 0.95915 1.13490 0.13339 0.07024 0.41785 1.15911 0.83119 0.81600 0.76003 0.95042 0.99024 1.17929 0.15739 0.19590 0.47902 1.15925 0.83106 0.82903 0.73734 0.93069 1.01617 1.13340 0.12219 0.22611 0.40262 1.17441 0.81417 0.77499 0.19376 0.78852 0.92818 0.82666 -0.08482 -0.05695 0.17639 1.17440 0.81439 0.78977 0.13469 0.84887 0.87055 0.80611 0.07928 0.09781 0.14860 1.17414 0.81416 0.73561 0.55356 0.93220 0.89974 0.86905 0.11402 0.05888 0.25884 1.17448 0.81396 0.79294 0.20616 0.88873 0.86457 0.76850 0.06425 0.06887 0.15706 1.17422 0.81439 0.72851 0.72767 0.99045 0.76062 0.94447 0.26307 0.09063 0.18513 1.17424 0.81438 0.73342 0.70264 0.77000 0.95690 0.96042 0.08678 0.19560 0.21518 1.17446 0.81439 0.79456 0.11805 0.85029 0.85844 0.79679 0.07075 0.04840 0.13952 1.17431 0.81426 0.73131 0.68545 0.78699 0.92961 0.92198 0.07028 0.23258 0.12217 1.17445 0.81419 0.76082 0.42871 0.84727 0.90032 0.85008 0.16812 0.06831 0.04841 1.17444 0.81424 0.75966 0.58746 0.84128 0.89232 0.89254 0.23102 0.13714 0.21483 0.49192 0.19889 0.51146 0.25187 0.51189 0.25488 0.49256 0.20414 0.49386 0.18002 0.50918 0.24634 0.50016 0.22650 0.50932 0.24603 0.49993 0.22057 0.49930 0.23674 0.51174 0.26004 0.51901 0.25333 0.51902 0.25762 0.51302 0.23474 -4.7742 -6.2510 1.9730 8.1093 -95.0118 -101.5345 -101.7597 9.2031 -4.9131 3.1413 4.4235 -2.0992 -2.3244 9.2031 -4.9131 3.1413 -55.6171 -56.5521 18.6695 -27.9149 6.9561 8.7980 5.7071 2.9655 21.2747 7.5202 -5481.4662 -1275.2111 -306.6700 257.0655 -124.5494 -166.7272 64.2543 -33.5954 53.9775 -1181.8585 -972.9850 -259.2427 64.1781 -16.7130 -47.1611 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 0 224.1319999999999 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689187 0.000000 6.593423 4.869600 0.000000 2.348338 4.123436 4.351959 0.000000 2.336835 2.352355 5.305746 2.398342 0.000000 4.714116 4.875738 2.372972 2.366408 4.185365 0.000000 7.013525 6.742110 2.335018 4.681168 6.470035 2.343712 0.000000 3.631600 3.645350 2.969387 1.410715 2.784601 1.406325 3.695400 0.000000 1.266559 3.648416 5.398809 1.430197 1.394280 3.707591 6.049138 2.479102 0.000000 4.134628 2.409749 2.886300 2.429296 2.445878 2.471360 4.406753 1.381988 2.868264 0.000000 3.681031 1.266836 4.269142 2.858011 1.450251 3.787347 5.844200 2.466349 2.522319 1.447445 0.000000 2.739778 5.597312 5.112566 1.475467 3.727482 2.781265 4.742260 2.530079 2.464376 3.793318 4.332822 0.000000 2.753019 2.794128 6.693862 3.743684 1.479509 5.663568 7.947940 4.264037 2.444426 3.807667 2.518695 4.908340 0.000000 6.074146 5.352830 1.260675 3.733261 5.226287 1.423946 1.392448 2.527637 4.990103 3.043102 4.488865 4.186287 6.691183 0.000000 8.442236 7.665144 2.842442 6.097435 7.718232 3.733056 1.480277 5.000520 7.427674 5.477468 6.921838 6.220159 9.181086 2.492876 0.000000 9.115260 8.323253 3.660499 6.813876 8.410924 4.535561 2.501230 5.756262 8.123436 6.206492 7.615158 6.898017 9.852991 3.396186 1.520774 0.000000 9.749903 8.395073 3.952349 7.484669 8.794725 5.283914 3.543657 6.324766 8.689232 6.522217 7.855859 7.762887 10.177591 4.072975 2.538589 1.355340 0.000000 5.221915 2.694308 2.177971 3.415559 3.436880 2.741682 4.149361 2.146367 3.955565 1.087301 2.185502 4.674032 4.693212 2.763462 4.976979 5.693418 5.860852 0.000000 3.486116 6.107348 5.101770 2.145099 4.382223 2.804031 4.464459 2.878488 3.201505 4.174459 4.858815 1.106714 5.587456 4.091024 5.928608 6.780562 7.768049 4.945011 0.000000 3.481811 6.110666 5.115311 2.145583 4.382595 2.808134 4.480303 2.882858 3.200020 4.179424 4.861992 1.106794 5.586078 4.101497 5.915968 6.378957 7.242987 4.951000 1.820145 0.000000 2.155284 5.963711 6.147388 2.076201 3.816561 3.854299 5.839394 3.394221 2.425955 4.504634 4.740301 1.100759 4.730073 5.270026 7.317482 7.970718 8.825105 5.482455 1.788413 1.787771 0.000000 4.693677 5.706318 3.247056 2.469781 4.669314 1.020262 2.452084 2.073225 3.899691 3.349359 4.539373 2.290356 6.113130 2.094625 3.929917 4.684666 5.614283 3.743265 2.163047 2.161633 3.388052 0.000000 2.723000 3.559715 7.285180 4.073057 2.127916 6.112172 8.414117 4.753288 2.731091 4.440953 3.250358 5.075468 1.102367 7.205224 9.675896 10.220504 10.530077 5.354152 5.900036 5.617030 4.758377 6.471448 0.000000 3.825702 2.242012 6.763224 4.481925 2.083718 6.109332 8.290970 4.709748 3.339367 3.938835 2.501462 5.776303 1.099862 6.962010 9.415483 10.073495 10.272207 4.632925 6.420257 6.416386 5.718983 6.697747 1.811154 0.000000 2.742706 3.545012 7.276938 4.082032 2.128810 6.116441 8.411307 4.755846 2.742733 4.436602 3.242327 5.087787 1.102519 7.203372 9.687657 10.475474 10.893803 5.347056 5.629793 5.911424 4.772922 6.480351 1.788332 1.810354 0.000000 6.874583 7.274228 3.246111 4.628076 6.679147 2.508713 1.021103 3.913097 6.050586 4.874905 6.261368 4.370437 8.152534 2.110212 2.157295 2.939614 4.145954 4.817056 4.013835 4.007260 5.432104 2.181324 8.548402 8.617545 8.558761 0.000000 8.609548 7.242824 2.398118 6.272147 7.606806 3.944796 2.084231 5.031551 7.506202 5.240905 6.647887 6.625600 9.030436 2.548528 1.102197 2.163724 2.657374 4.563771 6.357238 6.449933 7.723291 4.381358 9.607427 9.145038 9.548916 2.989506 0.000000 9.043387 8.520819 3.749447 6.725259 8.470573 4.405088 2.106017 5.725978 8.090830 6.299930 7.741482 6.689111 9.939719 3.299038 1.107075 2.173143 3.276538 5.850599 6.235104 6.421754 7.766384 4.436535 10.467121 10.219761 10.360650 2.438375 1.789810 0.000000 9.281149 8.987484 4.478445 7.043988 8.832119 4.872338 2.896616 6.152778 8.392799 6.784652 8.181932 6.913509 10.279088 3.963751 2.239910 1.100961 2.127938 6.409973 6.795322 6.267322 7.944475 4.802590 10.565445 10.593979 10.886857 2.958192 3.129362 2.583487 0.000000 10.388820 9.098215 4.900687 8.189450 9.483278 6.091435 4.457649 7.093403 9.365853 7.297013 8.578615 8.421981 10.833931 4.988071 3.540653 2.144180 1.096030 6.669644 8.507173 7.797293 9.449974 6.365922 11.101279 10.928191 11.604430 4.935866 3.750966 4.198519 2.476328 0.000000 9.804261 7.937503 3.606433 7.545176 8.611299 5.369760 3.808233 6.273542 8.668861 6.251430 7.537128 8.010851 9.953477 4.059300 2.792576 2.142005 1.096543 5.450911 8.020728 7.611947 9.079551 5.873941 10.379284 9.940120 10.678114 4.601636 2.452257 3.591222 3.113308 1.868837 0.000000 0.9916550 0.2083283 0.1796881 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= 191 191 193 193 193 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 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 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 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 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= 8515 NPrTT= 43764 LenC2= 7390 LenP2D= 24045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.80D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 190 190 191 191 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -832.633000726461 -831.683322286022 0.949678440440 -832.547300545993 -0.863978259971 -833.066037303569 -0.518736757576 -833.062332630589 0.003704672980 -833.099088387438 -0.036755756850 -833.108276264728 -0.009187877289 -833.108745040193 -0.000468775465 -833.108802962598 -0.000057922405 -833.108817364112 -0.000014401515 -833.108815974842 0.000001389270 -833.108815653132 0.000000321711 -833.108816324517 -0.000000671385 -833.108816375192 -0.000000050675 -833.108816412424 -0.000000037232 -833.108816413266 -0.000000000842 -833.108816413468 -0.000000000202 -833.108816413505 -0.000000000038 -833.108816413506 -0.000000000001 -833.108816414 19 8.297508180037e+02 -4.349126289222e+03 1.484740232967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.87830477e+00 -2.45933615e+00 7.76235998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.054718807 -0.034996819 0.014970982 0.005725814 0.077604000 -0.015195614 -0.006625269 0.061886688 -0.023392487 -0.004339672 -0.000173368 -0.000470261 0.004030144 -0.008668635 0.002265986 0.002457761 0.002564105 -0.002137170 0.004775422 0.013772537 -0.000490898 -0.000285917 -0.018050375 0.006187938 -0.050482741 0.031586910 -0.013768347 -0.013623830 0.029969254 -0.008611916 0.003927880 -0.072119815 0.015253085 0.007562421 -0.000001486 0.000596641 -0.000504912 0.003437757 -0.000531840 0.006168289 -0.071275324 0.020987342 -0.001251765 -0.006466130 -0.019908975 -0.008744115 -0.016829714 -0.010647140 0.006602156 0.024260069 0.012097985 0.006154978 -0.008756684 0.003018106 -0.002789548 -0.000628731 -0.002079622 -0.003304933 -0.000210685 0.001785532 -0.006538610 0.009257508 -0.002510267 -0.000257637 0.002290485 -0.000434243 -0.000803280 -0.001841152 0.000117095 -0.005269615 -0.005714678 0.000292413 -0.000661107 -0.001770741 0.000285073 0.003305559 -0.004529174 0.001319051 0.004099551 -0.008554849 0.008313423 0.002396226 0.004047923 0.003122320 -0.004782573 -0.000939389 0.006496504 -0.006234270 0.000013167 0.010328614 0.004574786 0.000837347 -0.007259310 0.077604000 0.019230263 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -833.128297700010 -833.128315635933 -0.000017935923 -833.128315640407 -0.000000004474 -833.128315665452 -0.000000025045 -833.128315696693 -0.000000031241 -833.128315699623 -0.000000002930 -833.128315699764 -0.000000000141 -833.128315699724 0.000000000041 -833.128315699742 -0.000000000018 -833.128315700 9 8.292971961255e+02 -4.319335701992e+03 1.469986340445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.754757 -18.748506 -18.729953 -14.077735 -14.072996 -14.052853 -14.051191 -10.056308 -10.043542 -10.020729 -10.002810 -9.959741 -9.955707 -9.923219 -9.918443 -9.910090 -9.901477 -0.991384 -0.984521 -0.941084 -0.923775 -0.879488 -0.861420 -0.849315 -0.738821 -0.723500 -0.679486 -0.664362 -0.640929 -0.607300 -0.586649 -0.564812 -0.552732 -0.534278 -0.510186 -0.491153 -0.464854 -0.457785 -0.445638 -0.433532 -0.415091 -0.410463 -0.409443 -0.398630 -0.393403 -0.387367 -0.376450 -0.361333 -0.360365 -0.353640 -0.350013 -0.341036 -0.333381 -0.330235 -0.320528 -0.256458 -0.251117 -0.241317 -0.237519 -0.234262 -0.227152 -0.201970 -0.199335 -0.067387 -0.045073 -0.032513 -0.006940 0.000138 0.048864 0.060811 0.069303 0.075739 0.090674 0.094049 0.102428 0.105951 0.111649 0.114768 0.134582 0.144335 0.147177 0.149378 0.154645 0.155446 0.163473 0.177197 0.181868 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41.546236 41.574984 29.117384 29.117573 29.117477 22.045541 22.044689 22.044948 22.046178 15.960184 15.958762 15.958307 15.957233 15.956743 15.958587 15.957267 15.957054 15.957048 15.952289 2.209705 2.320806 2.514419 2.167506 2.229233 2.174813 2.082359 1.637930 1.578570 1.672596 1.683687 1.647810 1.630658 1.826453 1.677249 1.501561 1.508735 1.523053 1.495983 1.573940 1.102330 1.362681 1.212635 1.136985 1.577042 1.397939 1.284922 1.382608 1.832300 2.253414 1.462530 1.333111 1.457493 1.870807 1.528975 1.813265 1.301772 1.429713 1.948373 1.348862 2.322624 1.900218 2.360377 2.047589 2.448628 1.767076 2.022974 1.400863 2.210300 2.342423 1.305434 1.564549 1.629517 2.108717 1.826890 1.626576 1.548206 1.424892 1.143081 1.603686 1.186070 1.606592 1.755603 1.648740 1.125255 1.681726 1.918969 1.639008 1.622966 0.969176 1.467324 1.442744 0.970651 1.346766 2.180018 1.491086 1.324481 1.318360 1.670960 1.517023 1.938399 1.880985 1.443608 1.349140 1.829248 1.878296 1.825036 1.486225 1.694670 1.794948 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31 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.244299 -0.227462 -0.233765 -0.270324 -0.225193 -0.518597 -0.387861 0.464682 0.235527 -0.410195 0.200468 -0.679151 -0.609567 0.334362 -0.468950 -0.060676 -0.544924 0.309188 0.236667 0.233233 0.303298 0.326121 0.244476 0.273347 0.244652 0.279501 0.263959 0.228222 0.227660 0.223361 0.252240 0.00000 -14.05285 -14.05119 -10.05631 -10.04354 -10.02073 -10.00281 -9.95974 -9.95571 -9.92322 -9.91844 -9.91009 -9.90148 -0.99138 -0.98452 -0.94108 -0.92377 -0.87949 -0.86142 -0.84931 -0.73882 -0.72350 -0.67949 -0.66436 -0.64093 -0.60730 -0.58665 -0.56481 -0.55273 -0.53428 -0.51019 -0.49115 -0.46485 -0.45778 -0.44564 -0.43353 -0.41509 -0.41046 -0.40944 -0.39863 -0.39340 -0.38737 -0.37645 -0.36133 -0.36036 -0.35364 -0.35001 -0.34104 -0.33338 -0.33024 -0.32053 -0.25646 -0.25112 -0.24132 -0.23752 -0.23426 -0.22715 -0.20197 -0.19933 -0.06739 -0.04507 -0.03251 -0.00694 0.00014 0.04886 0.06081 0.06930 0.07574 0.09067 0.09405 0.10243 0.10595 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75476 -18.74851 -18.72995 -14.07774 -14.07300 -14.05285 -14.05119 -10.05631 -10.04354 -10.02073 -10.00281 -9.95974 -9.95571 -9.92322 -9.91844 -9.91009 -9.90148 -0.99138 -0.98452 -0.94108 -0.92377 -0.87949 -0.86142 -0.84931 -0.73882 -0.72350 -0.67949 -0.66436 -0.64093 -0.60730 -0.58665 -0.56481 -0.55273 -0.53428 -0.51019 -0.49115 -0.46485 -0.45778 -0.44564 -0.43353 -0.41509 -0.41046 -0.40944 -0.39863 -0.39340 -0.38737 -0.37645 -0.36133 -0.36036 -0.35364 -0.35001 -0.34104 -0.33338 -0.33024 -0.32053 -0.25646 -0.25112 -0.24132 -0.23752 -0.23426 -0.22715 -0.20197 -0.19933 -0.06739 -0.04507 -0.03251 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[X(C10H14N4O3)] -2.1060978 -2.8076003 0.6077418 @ 0.000011473 -0.000005977 0.000008446 0.000002333 -0.000017791 -0.000001039 0.000002569 -0.000022753 0.000000944 -0.000020100 0.000005441 -0.000003631 0.000007613 -0.000032187 0.000007147 -0.000020148 0.000017070 -0.000015879 -0.000013334 -0.000034759 -0.000009731 0.000023829 -0.000025375 0.000008351 0.000000344 0.000061587 -0.000020993 0.000043445 0.000028358 0.000001361 -0.000042795 -0.000004494 -0.000006498 -0.000020725 -0.000014914 0.000007405 0.000014640 0.000006202 -0.000001836 0.000007666 0.000017608 0.000016384 0.000023513 0.000015331 0.000014985 -0.000009719 0.000006366 0.000013131 -0.000005769 0.000020251 -0.000003946 -0.000014782 -0.000007011 -0.000004445 0.000001577 0.000005056 0.000006120 0.000001826 0.000006968 0.000001136 0.000004200 0.000000235 0.000005466 0.000004718 -0.000005575 0.000009869 -0.000001612 -0.000001186 -0.000001609 -0.000002103 -0.000001004 -0.000004718 -0.000001972 -0.000004320 -0.000000878 -0.000003875 0.000008606 -0.000001695 -0.000010547 0.000002970 -0.000005532 -0.000000896 -0.000007133 0.000000546 0.000006640 0.000004649 -0.000004482 0.000006486 -0.000006090 -0.000011977 0.000005503 -0.000016129 -0.000002402 224.1319999999999 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000208129 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.1319999999999 0 1 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14170.inp" -scrdir="/scratch/" chk=000208129-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 000208129 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 16 16 14 14 14 14 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 15.9949146 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 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 2 2 2 2 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 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| 0.000191 0.000045 0.103833 0.031063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.188745e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.9238615367 198 464 198 63 63 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 0 224.1319999999999 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.689187 0.000000 6.593423 4.869600 0.000000 2.348338 4.123435 4.351959 0.000000 2.336835 2.352355 5.305747 2.398342 0.000000 4.714116 4.875738 2.372972 2.366409 4.185366 0.000000 7.013526 6.742111 2.335018 4.681168 6.470036 2.343712 0.000000 3.631600 3.645350 2.969387 1.410715 2.784602 1.406326 3.695401 0.000000 1.266559 3.648415 5.398808 1.430197 1.394280 3.707591 6.049138 2.479102 0.000000 4.134628 2.409749 2.886300 2.429295 2.445878 2.471361 4.406753 1.381988 2.868264 0.000000 3.681032 1.266835 4.269142 2.858011 1.450252 3.787347 5.844200 2.466348 2.522319 1.447445 0.000000 2.739779 5.597312 5.112565 1.475468 3.727482 2.781264 4.742259 2.530079 2.464376 3.793318 4.332822 0.000000 2.753019 2.794128 6.693862 3.743683 1.479508 5.663569 7.947940 4.264037 2.444426 3.807666 2.518696 4.908340 0.000000 6.074146 5.352830 1.260675 3.733261 5.226287 1.423946 1.392449 2.527637 4.990103 3.043103 4.488865 4.186287 6.691183 0.000000 8.442235 7.665144 2.842442 6.097435 7.718232 3.733055 1.480276 5.000520 7.427674 5.477468 6.921837 6.220158 9.181085 2.492875 0.000000 9.115259 8.323253 3.660499 6.813876 8.410924 4.535561 2.501229 5.756262 8.123436 6.206492 7.615157 6.898016 9.852991 3.396186 1.520773 0.000000 9.749902 8.395073 3.952348 7.484669 8.794725 5.283913 3.543656 6.324766 8.689231 6.522217 7.855858 7.762886 10.177590 4.072974 2.538589 1.355340 0.000000 5.221915 2.694308 2.177970 3.415559 3.436880 2.741682 4.149361 2.146366 3.955565 1.087301 2.185501 4.674031 4.693212 2.763462 4.976978 5.693417 5.860851 0.000000 3.486116 6.107348 5.101770 2.145100 4.382224 2.804031 4.464460 2.878489 3.201505 4.174460 4.858815 1.106714 5.587456 4.091024 5.928607 6.780562 7.768049 4.945011 0.000000 3.481810 6.110666 5.115312 2.145584 4.382595 2.808134 4.480304 2.882858 3.200020 4.179424 4.861992 1.106794 5.586077 4.101497 5.915968 6.378957 7.242986 4.951000 1.820146 0.000000 2.155283 5.963710 6.147388 2.076201 3.816561 3.854299 5.839394 3.394221 2.425956 4.504634 4.740301 1.100760 4.730073 5.270026 7.317481 7.970718 8.825105 5.482454 1.788414 1.787770 0.000000 4.693676 5.706318 3.247056 2.469781 4.669314 1.020261 2.452084 2.073225 3.899690 3.349359 4.539373 2.290355 6.113129 2.094625 3.929917 4.684666 5.614283 3.743265 2.163047 2.161633 3.388052 0.000000 2.723001 3.559714 7.285179 4.073057 2.127915 6.112172 8.414117 4.753288 2.731091 4.440952 3.250358 5.075468 1.102366 7.205224 9.675895 10.220504 10.530076 5.354152 5.900036 5.617030 4.758377 6.471447 0.000000 3.825702 2.242012 6.763224 4.481925 2.083718 6.109333 8.290971 4.709748 3.339367 3.938835 2.501463 5.776303 1.099862 6.962011 9.415483 10.073495 10.272207 4.632926 6.420258 6.416386 5.718983 6.697747 1.811154 0.000000 2.742706 3.545012 7.276939 4.082032 2.128810 6.116442 8.411307 4.755847 2.742734 4.436602 3.242328 5.087787 1.102520 7.203373 9.687657 10.475475 10.893803 5.347057 5.629794 5.911424 4.772922 6.480351 1.788333 1.810355 0.000000 6.874583 7.274228 3.246111 4.628076 6.679147 2.508713 1.021103 3.913098 6.050586 4.874905 6.261368 4.370436 8.152535 2.110212 2.157295 2.939614 4.145954 4.817056 4.013836 4.007261 5.432104 2.181324 8.548402 8.617546 8.558761 0.000000 8.609548 7.242824 2.398118 6.272147 7.606806 3.944796 2.084231 5.031552 7.506202 5.240905 6.647886 6.625599 9.030436 2.548528 1.102198 2.163724 2.657374 4.563771 6.357238 6.449934 7.723291 4.381358 9.607427 9.145038 9.548917 2.989506 0.000000 9.043387 8.520819 3.749448 6.725259 8.470573 4.405088 2.106017 5.725979 8.090830 6.299931 7.741482 6.689110 9.939719 3.299038 1.107076 2.173142 3.276537 5.850599 6.235104 6.421754 7.766384 4.436535 10.467121 10.219762 10.360651 2.438375 1.789810 0.000000 9.281149 8.987484 4.478445 7.043988 8.832119 4.872337 2.896616 6.152778 8.392798 6.784652 8.181932 6.913509 10.279088 3.963750 2.239910 1.100961 2.127938 6.409972 6.795322 6.267322 7.944475 4.802590 10.565444 10.593979 10.886857 2.958192 3.129362 2.583487 0.000000 10.388820 9.098215 4.900687 8.189450 9.483278 6.091434 4.457648 7.093403 9.365852 7.297013 8.578614 8.421980 10.833930 4.988070 3.540653 2.144180 1.096030 6.669644 8.507173 7.797293 9.449973 6.365922 11.101279 10.928191 11.604430 4.935866 3.750966 4.198519 2.476328 0.000000 9.804261 7.937503 3.606433 7.545176 8.611299 5.369759 3.808232 6.273542 8.668860 6.251430 7.537128 8.010850 9.953477 4.059300 2.792575 2.142005 1.096542 5.450911 8.020728 7.611947 9.079550 5.873941 10.379284 9.940120 10.678115 4.601635 2.452257 3.591222 3.113307 1.868837 0.000000 C10H14N4O3 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 0 224.1319999999999 AuxInfo=1/0/N:17,12,13,16,15,10,8,11,14,9,7,6,4,5,2,3,1/CRV:1.3,4.3,6.3,7.3,8.3,9.3,10.3,15.1,16.1,17.1/rA:31O1O1O1NNNNC3C3C3C3CCC3CC3C3HHHHHHHHHHHHHH/rB:;;;;;;s4s6;s1s4s5;s8;s2s5s10;s4;s5;s3s6s7;s7;s15;s16;s10;s12;s12;s12;s6;s13;s13;s13;s7;s15;s15;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9916551 0.2083283 0.1796881 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= 8515 NPrTT= 43764 LenC2= 7390 LenP2D= 24045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 1.80D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -832.629555120147 -831.187369392733 1.442185727414 -832.281356783477 -1.093987390744 -833.058913405150 -0.777556621673 -833.036999328285 0.021914076865 -833.101596410972 -0.064597082688 -833.127334828714 -0.025738417741 -833.128030922264 -0.000696093550 -833.128290616769 -0.000259694505 -833.128321410464 -0.000030793695 -833.128331037465 -0.000009627001 -833.128268162954 0.000062874511 -833.128267917607 0.000000245347 -833.128268496133 -0.000000578525 -833.128268644044 -0.000000147911 -833.128268680017 -0.000000035973 -833.128268683357 -0.000000003340 -833.128268683493 -0.000000000136 -833.128268683524 -0.000000000030 -833.128268683544 -0.000000000021 -833.128268684 20 8.292974669805e+02 -4.319336653683e+03 1.469987056482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198024030. 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= 19701 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= 8.86D-15 1.04D-09 XBig12= 4.03D+02 1.09D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.86D-15 1.04D-09 XBig12= 1.93D+02 2.14D+00. 93 vectors produced by pass 2 Test12= 8.86D-15 1.04D-09 XBig12= 6.75D-01 9.59D-02. 93 vectors produced by pass 3 Test12= 8.86D-15 1.04D-09 XBig12= 2.54D-04 1.32D-03. 66 vectors produced by pass 4 Test12= 8.86D-15 1.04D-09 XBig12= 5.32D-08 2.04D-05. 13 vectors produced by pass 5 Test12= 8.86D-15 1.04D-09 XBig12= 6.53D-12 3.98D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.04D-09 XBig12= 9.72D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.076 7.708 165.386 -0.536 -1.878 87.312 298.962 23.089 391.996 -5.859 -2.352 137.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1708.300S 2017-11-10T13:34:46.000+01:00 -18.75475 -18.74849 -18.72995 -14.07772 -14.07299 -14.05285 -14.05117 -10.05630 -10.04353 -10.02073 -10.00281 -9.95974 -9.95570 -9.92320 -9.91844 -9.91008 -9.90148 -0.99138 -0.98451 -0.94108 -0.92377 -0.87948 -0.86141 -0.84931 -0.73882 -0.72350 -0.67948 -0.66436 -0.64092 -0.60729 -0.58664 -0.56481 -0.55273 -0.53427 -0.51018 -0.49115 -0.46485 -0.45778 -0.44563 -0.43353 -0.41509 -0.41046 -0.40944 -0.39863 -0.39340 -0.38736 -0.37644 -0.36133 -0.36036 -0.35364 -0.35001 -0.34103 -0.33338 -0.33023 -0.32052 -0.25645 -0.25110 -0.24131 -0.23751 -0.23425 -0.22714 -0.20196 -0.19933 -0.06738 -0.04508 -0.03251 -0.00693 0.00014 0.04886 0.06082 0.06931 0.07575 0.09068 0.09405 0.10244 0.10595 0.11166 0.11477 0.13459 0.14435 0.14719 0.14944 0.15466 0.15545 0.16347 0.17722 0.18195 0.18957 0.19008 0.20296 0.21024 0.22230 0.23011 0.23451 0.23909 0.24624 0.25744 0.26871 0.27391 0.27948 0.28638 0.29159 0.29665 0.30128 0.30945 0.31405 0.32295 0.32953 0.33209 0.33976 0.35077 0.36016 0.36639 0.37105 0.38874 0.39257 0.39662 0.40801 0.41845 0.43047 0.44357 0.46445 0.47374 0.48238 0.49394 0.51360 0.51904 0.53566 0.53749 0.55515 0.56101 0.57830 0.60353 0.62877 0.63108 0.64974 0.66717 0.70262 0.73302 0.75314 0.76171 0.78250 0.78489 0.78834 0.80897 0.81188 0.82437 0.83592 0.85722 0.87640 0.88640 0.90091 0.92090 0.93003 0.93241 0.94776 0.98956 1.00146 1.02151 1.04072 1.04841 1.06781 1.08050 1.08171 1.10425 1.11450 1.14895 1.16311 1.17760 1.19761 1.26184 1.28909 1.30996 1.36259 1.39010 1.41085 1.44193 1.48520 1.67282 1.67948 1.72942 22.28841 22.37047 22.38594 22.41116 22.52958 22.53209 22.56749 22.57092 22.66213 22.70789 31.43470 31.46905 31.48500 31.51094 41.53203 41.54626 41.57499 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 O O O N N N N C C C C C C C C C C H H H H H H H H H H H H H H -0.282687 -0.265280 -0.270147 -0.254159 -0.205802 -0.499853 -0.411926 0.464874 0.233660 -0.389928 0.202601 -0.678469 -0.601900 0.342802 -0.453516 -0.021849 -0.535666 0.322403 0.234082 0.233535 0.308017 0.321784 0.245989 0.273843 0.245839 0.287124 0.261117 0.229452 0.211779 0.219422 0.232859 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 O O O N N N N C C C C C C C C C C -0.282687 -0.265280 -0.270147 -0.254159 -0.205802 -0.178069 -0.124802 0.464874 0.233660 -0.067525 0.202601 0.097165 0.163771 0.342802 0.037054 0.189930 -0.083385 0.00000 2.19550087e+00 2.80434458e+00 6.04596183e-02 2.06076109e+02 7.70820532e+00 1.65385903e+02 -5.36335585e-01 -1.87847340e+00 8.73124026e+01 -10.8883 -3.5251 -0.0005 0.0004 0.0007 3.6253 13.6378 26.8915 41.3670 1 2 3 4 5 6 7 8 9 10 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