Gaussian 09 GINC-KIMIK2021 CBGUSER 000257905 EM64L-G09RevD.01 22-Feb-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 308.1589999999998 0 1 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26997.inp" -scrdir="/scratch/" chk=000257905.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 000257905 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 13 13 14 14 15 16 17 18 18 19 19 20 20 20 21 22 12 23 31 8 9 8 9 23 15 16 12 13 14 12 18 19 16 24 15 25 17 17 26 21 27 22 28 21 22 23 29 30 1.2077 1.3771 0.9978 1.2171 1.2171 1.2158 1.2158 1.2084 1.4872 1.4872 1.5103 1.3982 1.3982 1.4944 1.4024 1.4045 1.4045 1.1 1.4045 1.1 1.4006 1.4006 1.1041 1.3965 1.0909 1.396 1.096 1.4022 1.4027 1.4859 1.095 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 3 3 5 4 4 6 12 12 13 12 12 18 1 1 10 10 10 16 10 10 15 8 8 14 9 9 13 15 15 16 11 11 21 11 11 22 21 21 22 18 18 20 19 19 20 2 2 7 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 31 5 15 15 6 16 16 13 14 14 18 19 19 10 11 11 16 24 24 15 25 25 14 17 17 13 17 17 16 26 26 21 27 27 22 28 28 22 23 23 20 29 29 20 30 30 7 20 20 112.1889 125.9974 116.8783 117.1236 125.9977 116.8784 117.1233 119.6358 119.6371 120.6738 122.1593 117.7071 120.1336 120.2548 122.9354 116.8098 119.0989 121.1851 119.7159 119.0991 121.1853 119.7154 119.1866 119.3063 121.5067 119.1865 119.3061 121.507 118.1094 120.9453 120.9453 119.9423 120.7063 119.3513 120.105 119.4909 120.404 120.6343 121.2573 118.1084 119.6933 120.6286 119.678 119.4914 120.6489 119.8597 119.7523 111.26 128.9877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 3 3 5 5 4 4 6 6 13 13 14 14 12 12 14 14 12 12 13 13 18 18 19 19 12 12 19 19 12 12 18 18 10 10 24 24 10 10 25 25 8 8 14 14 9 9 13 13 11 11 27 27 11 11 28 28 22 22 23 23 21 21 23 23 21 21 22 22 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 23 7 20 14 17 14 17 13 17 13 17 1 11 1 11 16 24 16 24 15 25 15 25 1 10 1 10 21 27 21 27 22 28 22 28 9 17 9 17 8 17 8 17 16 26 16 26 15 26 15 26 20 29 20 29 20 30 20 30 18 29 18 29 19 30 19 30 2 7 2 7 0.0011 179.9987 2.0078 -178.221 -178.2669 1.5042 -2.0143 178.2152 178.2601 -1.5104 -88.6301 91.3725 88.734 -91.2634 178.0388 -1.8109 0.7026 -179.1471 -178.0377 1.8121 -0.7015 179.1483 179.9766 -0.0261 -0.0216 179.9757 -179.999 0.0002 -0.0009 179.9983 179.9993 -0.0004 0.001 -179.9987 179.6741 -0.5607 -0.4739 179.2913 -179.6756 0.5585 0.4723 -179.2936 179.8224 -0.2113 -0.412 179.5544 -179.822 0.2117 0.4131 -179.5533 0.0001 179.9998 -179.9991 0.0006 -0.0005 179.9999 179.9992 -0.0004 0.0005 -179.9992 -179.9996 0.0007 -0.0003 179.9994 179.9998 -0.0006 -0.0011 179.9962 179.9988 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 11935 NPrTT= 63342 LenC2= 9703 LenP2D= 31250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.20D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00516 0.00538 0.00952 0.01468 0.01605 0.01651 0.01691 0.01738 0.01854 0.01994 0.02042 0.02052 0.02060 0.02062 0.02074 0.02078 0.02087 0.02098 0.02105 0.02110 0.02119 0.02367 0.02548 0.03962 0.04936 0.09508 0.10107 0.14682 0.15261 0.15766 0.15970 0.15999 0.16000 0.16016 0.16059 0.17122 0.21068 0.22094 0.22985 0.23529 0.23675 0.24069 0.24333 0.24700 0.24922 0.24989 0.25001 0.25006 0.25023 0.25070 0.25285 0.25435 0.27083 0.28838 0.30849 0.32557 0.33215 0.33364 0.33684 0.33725 0.33814 0.34139 0.34198 0.34348 0.34599 0.38032 0.41230 0.41278 0.41761 0.42119 0.44207 0.44704 0.45309 0.45335 0.45400 0.45858 0.46646 0.46801 0.48690 0.48995 0.62262 0.87705 0.96726 0.97265 0.97595 1.00326 RFO step: Lambda=-1.39717218D-07. 1 2 0.00070798 0.00000019 0.00000019 0.00000013 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 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 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 2.39582 2.64704 1.87966 2.43631 2.43244 2.43218 2.43390 2.36809 2.82033 2.82335 2.85975 2.67901 2.67452 2.83205 2.68782 2.68860 2.65661 2.06726 2.66495 2.06590 2.65663 2.66187 2.06542 2.66141 2.06880 2.65302 2.06818 2.67883 2.68407 2.81926 2.06543 2.06831 1.90613 2.17751 2.05077 2.05490 2.17940 2.05244 2.05135 2.05429 2.13908 2.08700 2.14159 2.05601 2.08408 2.06900 2.10857 2.10558 2.08131 2.09720 2.10461 2.07828 2.12753 2.07691 2.07197 2.06970 2.14151 2.07771 2.06564 2.13982 2.03820 2.12343 2.12153 2.09996 2.10091 2.08167 2.10077 2.06905 2.11335 2.09637 2.12611 2.06068 2.09171 2.10907 2.08241 2.09317 2.11787 2.07214 2.13241 1.96126 2.18951 -0.00125 3.14075 -0.00462 3.13825 3.13334 -0.00698 -0.02312 3.12410 3.11874 -0.01722 -0.47845 2.67202 2.58224 -0.55047 3.08451 -0.04444 0.02131 -3.10764 -3.06533 0.04305 -0.00610 3.10228 2.64248 -0.50819 -0.43975 2.69275 -3.09258 0.01013 -0.01126 3.09145 3.10884 -0.02923 0.02458 -3.11349 3.12675 -0.02072 -0.02754 3.10817 3.13197 -0.01094 0.02261 -3.12030 -3.13103 0.00471 0.01189 -3.13556 3.13995 0.00421 0.00420 -3.13154 -0.00935 3.13063 -3.11248 0.02750 -0.01711 3.12789 3.12086 -0.01732 0.01696 -3.12305 -3.13075 0.01243 -0.00373 3.13454 -3.13943 -0.00116 -0.00038 -3.14156 3.13521 -0.00596 -0.00023 -0.00001 0.00001 -0.00004 0.00002 0.00007 0.00006 0.00003 -0.00002 -0.00004 0.00001 -0.00004 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-0.00008 -0.00002 0.00049 0.00050 0.00056 0.00056 0.00015 0.00018 0.00008 0.00011 -0.00011 -0.00004 -0.00004 0.00003 0.00004 -0.00002 0.00007 0.00001 0.00006 -0.00003 0.00000 -0.00009 0.00002 0.00002 0.00010 0.00011 -0.00014 -0.00014 -0.00008 -0.00008 -0.00004 -0.00014 -0.00007 -0.00016 -0.00003 0.00002 -0.00011 -0.00006 -0.00004 0.00005 -0.00002 0.00007 0.00008 0.00002 0.00006 0.00001 -0.00004 0.00007 -0.00003 0.00009 -0.00022 -0.00007 0.00001 -0.00006 0.00000 0.00005 0.00004 0.00000 -0.00021 -0.00024 0.00008 -0.00010 -0.00001 0.00011 0.00002 -0.00012 0.00006 0.00000 0.00004 -0.00002 -0.00003 0.00001 0.00002 -0.00008 -0.00001 0.00005 0.00000 0.00002 -0.00007 -0.00004 0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00006 0.00000 -0.00004 0.00005 -0.00005 0.00004 0.00002 0.00000 0.00004 -0.00003 0.00002 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00010 0.00003 0.00008 -0.00011 0.00013 -0.00008 -0.00006 -0.00002 -0.00005 0.00008 0.00001 0.00008 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2.64700 1.87969 2.43623 2.43246 2.43227 2.43398 2.36814 2.82019 2.82315 2.85988 2.67887 2.67446 2.83216 2.68788 2.68841 2.65668 2.06726 2.66499 2.06591 2.65662 2.66189 2.06544 2.66130 2.06877 2.65308 2.06819 2.67887 2.68398 2.81919 2.06544 2.06831 1.90616 2.17752 2.05080 2.05486 2.17933 2.05247 2.05138 2.05438 2.13892 2.08709 2.14139 2.05614 2.08416 2.06911 2.10873 2.10531 2.08131 2.09734 2.10447 2.07826 2.12757 2.07688 2.07200 2.06975 2.14144 2.07773 2.06571 2.13974 2.03829 2.12339 2.12150 2.09991 2.10078 2.08186 2.10076 2.06921 2.11321 2.09641 2.12603 2.06073 2.09170 2.10914 2.08234 2.09313 2.11792 2.07213 2.13230 1.96128 2.18961 -0.00093 3.14053 -0.00535 3.13737 3.13249 -0.00797 -0.02311 3.12420 3.11882 -0.01706 -0.47863 2.67197 2.58222 -0.55037 3.08450 -0.04422 0.02117 -3.10755 -3.06533 0.04304 -0.00594 3.10243 2.64227 -0.50853 -0.43991 2.69248 -3.09243 0.01045 -0.01117 3.09171 3.10873 -0.02940 0.02454 -3.11359 3.12689 -0.02066 -0.02763 3.10800 3.13173 -0.01103 0.02239 -3.12038 -3.13088 0.00495 0.01189 -3.13547 3.13989 0.00405 0.00422 -3.13162 -0.00942 3.13059 -3.11273 0.02728 -0.01713 3.12775 3.12091 -0.01740 0.01697 -3.12306 -3.13076 0.01239 -0.00370 3.13469 -3.13938 -0.00099 -0.00010 3.14135 3.13547 -0.00626 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000232 0.000025 0.002887 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.317558e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 13 13 14 14 15 16 17 18 18 19 19 20 20 20 21 22 12 23 31 8 9 8 9 23 15 16 12 13 14 12 18 19 16 24 15 25 17 17 26 21 27 22 28 21 22 23 29 30 1.2678 1.4008 0.9947 1.2892 1.2872 1.2871 1.288 1.2531 1.4925 1.4941 1.5133 1.4177 1.4153 1.4987 1.4223 1.4227 1.4058 1.0939 1.4102 1.0932 1.4058 1.4086 1.093 1.4084 1.0948 1.4039 1.0944 1.4176 1.4203 1.4919 1.093 1.0945 -DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 3 3 5 4 4 6 12 12 13 12 12 18 1 1 10 10 10 16 10 10 15 8 8 14 9 9 13 15 15 16 11 11 21 11 11 22 21 21 22 18 18 20 19 19 20 2 2 7 2 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 31 5 15 15 6 16 16 13 14 14 18 19 19 10 11 11 16 24 24 15 25 25 14 17 17 13 17 17 16 26 26 21 27 27 22 28 28 22 23 23 20 29 29 20 30 30 7 20 20 109.2134 124.7622 117.5004 117.737 124.8705 117.5959 117.5335 117.7023 122.5605 119.5764 122.704 117.8006 119.4092 118.545 120.8121 120.6409 119.2504 120.1604 120.5852 119.0768 121.8983 118.9981 118.7154 118.5852 122.6993 119.0442 118.3523 122.6026 116.7804 121.6638 121.555 120.3188 120.3733 119.2709 120.3654 118.5481 121.0862 120.1132 121.8174 118.0685 119.8463 120.8405 119.3131 119.93 121.345 118.7247 122.1782 112.372 125.4499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 3 3 5 5 4 4 6 6 13 13 14 14 12 12 14 14 12 12 13 13 18 18 19 19 12 12 19 19 12 12 18 18 10 10 24 24 10 10 25 25 8 8 14 14 9 9 13 13 11 11 27 27 11 11 28 28 22 22 23 23 21 21 23 23 21 21 22 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 23 23 15 15 15 15 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 18 18 18 18 19 19 19 19 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 23 23 7 20 14 17 14 17 13 17 13 17 1 11 1 11 16 24 16 24 15 25 15 25 1 10 1 10 21 27 21 27 22 28 22 28 9 17 9 17 8 17 8 17 16 26 16 26 15 26 15 26 20 29 20 29 20 30 20 30 18 29 18 29 19 30 19 30 2 7 2 -0.0717 179.9515 -0.2645 179.8082 179.5272 -0.4001 -1.3245 178.998 178.6909 -0.9866 -27.4133 153.0955 147.9516 -31.5396 176.7296 -2.546 1.2211 -178.0544 -175.6307 2.4667 -0.3496 177.7478 151.4031 -29.1173 -25.1961 154.2835 -177.1917 0.5804 -0.6451 177.1271 178.1233 -1.6747 1.4082 -178.3898 179.1497 -1.1872 -1.5779 178.0852 179.4488 -0.6271 1.2955 -178.7803 -179.3946 0.2698 0.6812 -179.6544 179.9061 0.2413 0.2408 -179.424 -0.5356 179.3721 -178.3322 1.5755 -0.9806 179.2149 178.8122 -0.9922 0.9715 -178.9376 -179.379 0.7119 -0.2137 179.5959 -179.8762 -0.0666 -0.022 180.0021 179.6344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 308.1589999999998 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.299819 0.000000 5.629131 9.045934 0.000000 5.627964 9.049896 7.017010 0.000000 6.687250 10.083640 2.167704 6.236921 0.000000 6.686531 10.086214 6.236916 2.167708 4.873900 0.000000 7.121508 2.237899 9.930555 9.934316 11.221945 11.224334 0.000000 5.624947 9.186540 1.217109 6.038195 1.215790 5.076768 10.188588 0.000000 5.624098 9.189359 6.038196 1.217109 5.076774 1.215792 10.191226 4.984809 0.000000 2.361670 7.036736 4.123031 4.123035 4.725461 4.725458 7.583263 3.774324 3.774324 0.000000 2.377869 4.964239 5.752630 5.754115 6.853926 6.854820 5.110118 5.780221 5.781285 2.559349 0.000000 1.207679 6.433177 5.081443 5.081426 6.068826 6.068809 6.572334 5.008341 5.008325 1.510301 1.494419 0.000000 3.225181 7.522805 4.948117 2.726285 4.960209 3.572130 8.207436 4.281892 2.494307 1.398232 3.406388 2.514859 0.000000 3.225910 7.521104 2.726284 4.948116 3.572135 4.960201 8.205822 2.494309 4.281888 1.398228 3.405497 2.514873 2.429985 0.000000 4.488983 8.404680 2.308624 4.710369 2.310531 4.128885 9.331464 1.487190 3.766610 2.416151 4.660932 3.801015 2.794728 1.404509 0.000000 4.488467 8.406167 4.710368 2.308626 4.128891 2.310530 9.332853 3.766610 1.487191 2.416149 4.661566 3.801002 1.404506 2.794723 2.402422 0.000000 5.023961 8.833150 3.568668 3.568664 2.730751 2.730742 9.867172 2.492473 2.492469 2.816594 5.199595 4.326330 2.447502 2.447502 1.400571 1.400569 0.000000 3.638507 4.110571 5.661708 5.663934 6.597340 6.598731 4.848020 5.616710 5.618334 2.926469 1.402356 2.535918 3.561802 3.560532 4.568901 4.569863 5.020876 0.000000 2.813439 4.781183 6.880270 6.882057 8.155293 8.156362 4.315390 7.038092 7.039342 3.836191 1.404469 2.481444 4.659829 4.658900 5.981374 5.982082 6.565989 2.432417 0.000000 5.021676 2.363887 7.703554 7.706715 8.885430 8.887404 2.434608 7.858719 7.860952 5.174351 2.791045 4.284696 5.817673 5.816184 6.925879 6.927100 7.440682 2.419985 2.417543 0.000000 4.799768 2.714073 6.722249 6.725301 7.714748 7.716679 3.662455 6.762286 6.764480 4.322849 2.423183 3.808792 4.880302 4.878798 5.831340 5.832568 6.275354 1.396506 2.804463 1.402184 0.000000 4.208732 3.654466 7.778620 7.781221 9.085667 9.087258 2.922228 7.984704 7.986524 4.985860 2.426595 3.773893 5.733187 5.731939 6.995783 6.996783 7.571170 2.808715 1.396037 1.402698 2.436825 0.000000 6.472708 1.377079 8.939442 8.943114 10.133541 10.135875 1.208407 9.137145 9.139735 6.632368 4.276563 5.769660 7.223564 7.221947 8.278049 8.279427 8.779492 3.791393 3.763453 1.485852 2.517141 2.477746 0.000000 3.308763 7.457733 6.028988 2.411646 6.035457 3.901179 8.013020 5.381780 2.696934 2.181267 3.470917 2.740195 1.100014 3.432706 3.894596 2.171256 3.436800 3.726635 4.544601 5.727311 4.927072 5.573357 7.092888 0.000000 3.310046 7.454648 2.411635 6.028986 3.901176 6.035447 8.010051 2.696929 5.381775 2.181265 3.469348 2.740223 3.432707 1.100013 2.171253 3.894590 3.436797 3.724452 4.542895 5.724594 4.924393 5.571054 7.089930 4.351238 0.000000 6.104996 9.672721 3.923396 3.923388 2.440397 2.440384 10.832388 2.718891 2.718884 3.920714 6.277096 5.430362 3.449782 3.449784 2.184277 2.184274 1.104122 6.006367 7.653698 8.421385 7.200043 8.625000 9.716314 4.348047 4.348046 0.000000 3.977286 4.739474 5.030271 5.032169 5.715694 5.716930 5.789819 4.830956 4.832397 2.556265 2.172336 2.774214 3.024366 3.023219 3.778093 3.778982 4.127551 1.090900 3.425377 3.405744 2.152619 3.899588 4.667225 3.393611 3.391769 5.049365 0.000000 2.492063 5.766707 7.231462 7.232693 8.562105 8.562828 5.003498 7.424358 7.425209 4.163315 2.165477 2.664530 5.004340 5.003721 6.370748 6.371224 6.976380 3.421575 1.095998 3.415955 3.900396 2.167679 4.644122 4.837570 4.836429 8.079876 4.326853 0.000000 5.769394 2.348824 6.984788 6.988185 7.827865 7.830075 3.942258 6.978412 6.980875 4.961786 3.420527 4.702147 5.388754 5.387173 6.144036 6.145386 6.509862 2.169663 3.899403 2.164628 1.095013 3.424781 2.733987 5.484226 5.481431 7.327612 2.489118 4.995366 0.000000 4.880947 4.020168 8.714421 8.717086 10.104899 10.106535 2.629617 8.980850 8.982704 5.962538 3.424044 4.650553 6.714115 6.712894 8.014087 8.015088 8.613128 3.904052 2.169768 2.167352 3.426304 1.095388 2.672556 6.488372 6.486109 9.678466 4.994897 2.509119 4.323199 0.000000 8.248784 0.997844 9.952892 9.957080 10.999478 11.002221 2.356926 10.118515 10.121491 8.034565 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85915 0.97925 0.84365 1.35580 0.94291 1.09650 0.41979 0.32790 0.17288 1.13229 0.85946 0.94791 0.88118 1.16206 1.26596 1.04075 0.38446 0.51792 0.25247 1.13261 0.85891 0.98417 0.90528 1.18829 1.06761 1.09207 0.34414 0.24210 0.34899 1.13261 0.85891 0.98417 0.90528 1.18857 1.06750 1.09190 0.34429 0.24204 0.34891 1.13261 0.85891 0.98438 0.90726 0.95438 1.38015 1.01268 0.20367 0.42469 0.30084 1.13261 0.85891 0.98438 0.90726 0.95439 1.38015 1.01266 0.20367 0.42468 0.30085 1.13245 0.85921 0.97386 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0.02011 0.20769 0.19326 1.17434 0.81391 0.75993 0.43426 0.90299 0.78328 0.93482 -0.10734 0.22832 -0.17786 1.17437 0.81395 0.75362 0.57031 0.91739 0.73359 0.96955 -0.00076 0.21335 0.19116 1.17437 0.81395 0.75310 0.58293 0.96067 0.73215 0.92657 0.15559 0.21167 0.05638 1.17454 0.81383 0.80818 0.18843 0.93351 0.74119 0.81080 0.14003 0.16339 0.10804 0.50172 0.19045 0.50172 0.19044 0.49227 0.17367 0.51591 0.23122 0.50892 0.20874 0.50879 0.20476 0.50926 0.21138 0.46693 0.14062 3.6163 0.0002 -1.4715 3.9042 -149.3668 -150.7364 -128.5607 -0.0085 -14.3576 0.0107 -6.4789 -7.8485 14.3273 -0.0085 -14.3576 0.0107 30.6743 0.0141 -44.8580 74.1009 0.0463 -22.7282 56.5017 0.0132 20.9927 -0.0456 -10055.1368 -2317.5548 -1219.8100 -1.4746 -681.4818 -1.1269 0.6536 -97.5539 0.5354 -2139.4801 -1374.0898 -521.8730 0.1108 -79.0869 -0.1519 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 0 308.1589999999998 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371691 0.000000 6.289364 7.498904 0.000000 4.966141 11.106516 7.157455 0.000000 7.140150 9.504152 2.282728 6.340067 0.000000 6.380858 11.671930 6.333955 2.282847 4.882641 0.000000 7.124251 2.324240 8.531920 11.567395 10.609028 12.417046 0.000000 6.086025 8.339783 1.289237 6.110918 1.287057 5.095380 9.354708 0.000000 5.158699 10.785716 6.110582 1.287192 5.102429 1.287965 11.400953 4.985277 0.000000 2.393969 7.257677 4.181795 4.191425 4.816220 4.816541 7.677176 3.795511 3.800148 0.000000 2.408279 5.050602 5.220431 6.480452 6.679116 7.391328 5.133029 5.446665 6.317385 2.616839 0.000000 1.267816 6.524870 5.174506 5.096513 6.190664 6.140921 6.592603 5.065297 5.006460 1.513316 1.498659 0.000000 2.837651 8.526866 5.016064 2.774366 5.026636 3.647619 8.957356 4.292765 2.499581 1.417672 3.839999 2.508904 0.000000 3.635172 7.041276 2.766899 5.023387 3.648643 5.025654 7.700461 2.497721 4.297329 1.415297 3.114182 2.568768 2.448169 0.000000 4.777777 8.154153 2.380440 4.777793 2.381581 4.164126 8.992804 1.492452 3.764998 2.435518 4.509377 3.844278 2.800391 1.410231 0.000000 4.216172 9.432390 4.777077 2.381340 4.172312 2.381203 10.062255 3.765958 1.494054 2.435931 5.023217 3.803491 1.405815 2.803283 2.396871 0.000000 5.054974 9.304091 3.643464 3.644079 2.765761 2.760173 10.117865 2.492294 2.493030 2.858047 5.337564 4.368675 2.468685 2.471265 1.405826 1.408600 0.000000 3.662354 4.182213 4.774937 6.963879 6.344859 7.603991 4.885409 5.128455 6.648661 3.104336 1.422336 2.563672 4.344731 3.164213 4.421721 5.305526 5.379796 0.000000 2.862654 4.848861 6.271869 7.557792 7.893143 8.622937 4.299197 6.633892 7.506361 3.851906 1.422745 2.501817 5.007124 4.361365 5.771240 6.260698 6.623342 2.456545 0.000000 5.062306 2.403885 6.484156 9.207861 8.406246 9.992041 2.442279 7.148352 8.992100 5.301837 2.831885 4.328971 6.580956 5.349889 6.652262 7.650718 7.722441 2.445439 2.445037 0.000000 4.825565 2.773894 5.496525 8.353272 7.298510 8.962217 3.708088 6.083569 8.036274 4.498052 2.455392 3.846074 5.752990 4.410930 5.611080 6.688010 6.668063 1.408360 2.832052 1.417575 0.000000 4.248171 3.708038 6.827585 8.853029 8.670008 9.837882 2.896361 7.388594 8.756164 5.038368 2.452475 3.801522 6.265084 5.328200 6.718922 7.464365 7.700702 2.831168 1.403919 1.420347 2.459114 0.000000 6.512836 1.400755 7.520258 10.675046 9.550816 11.420279 1.253137 8.314913 10.445848 6.771247 4.323205 5.819524 8.057509 6.722322 7.971135 9.095728 9.097329 3.825631 3.792731 1.491891 2.542682 2.497442 0.000000 2.560630 8.930080 6.087335 2.448847 6.095257 3.988788 9.194159 5.386276 2.712541 2.182862 4.115153 2.700171 1.093948 3.441460 3.894017 2.176706 3.454685 4.801116 5.120608 6.886912 6.182476 6.432230 8.367396 0.000000 3.994837 6.236754 2.407185 6.100118 3.958092 6.086594 6.904805 2.680697 5.389686 2.198495 2.857313 2.829215 3.452422 1.093229 2.163024 3.895679 3.444406 2.731459 3.966982 4.646249 3.765038 4.729501 5.936088 4.364797 0.000000 6.119650 10.190706 3.998527 3.993940 2.454912 2.444290 11.104254 2.720363 2.717283 3.951017 6.409790 5.461358 3.460166 3.463672 2.187255 2.188628 1.092971 6.375330 7.700084 8.718624 7.619078 8.751710 10.059834 4.357927 4.344488 0.000000 3.991605 4.814248 4.263406 6.422920 5.600256 6.868394 5.840084 4.464089 6.002286 2.815527 2.190021 2.803558 3.918573 2.711978 3.761463 4.678732 4.655528 1.094759 3.452464 3.433516 2.165568 3.925482 4.705235 4.502353 2.483336 5.590185 0.000000 2.551105 5.834491 6.864245 7.489861 8.362411 8.713439 4.979650 7.133719 7.554518 4.108139 2.170311 2.669916 5.099854 4.798271 6.175749 6.407601 6.905175 3.439865 1.094434 3.445357 3.926117 2.180698 4.676682 5.058293 4.536254 7.986355 4.346891 0.000000 5.785864 2.406168 5.590238 8.899363 7.377588 9.341043 4.009281 6.236767 8.504846 5.173416 3.451186 4.740017 6.377507 4.910197 5.943979 7.169879 7.019419 2.180900 3.924827 2.172835 1.092976 3.444276 2.757272 6.877964 4.247250 7.886763 2.504136 5.018875 0.000000 4.933981 4.048014 7.754969 9.723979 9.646210 10.790928 2.559609 8.360514 9.685499 5.993796 3.453249 4.684271 7.186158 6.316607 7.710850 8.420130 8.689971 3.925386 2.183475 2.170157 3.441154 1.094502 2.672243 7.280653 5.700045 9.745659 5.019604 2.538407 4.333307 0.000000 8.293016 0.994675 8.344135 12.096468 10.385486 12.661479 2.398526 9.236622 11.780065 8.244219 5.999136 7.483927 9.518330 8.011000 9.110287 10.425216 10.278696 5.173742 5.688017 3.263197 3.765744 4.450782 1.966857 9.910413 7.178899 11.152894 5.803843 6.621184 3.366429 4.599492 0.000000 0.4543332 0.1145100 0.0963558 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= 237 237 237 237 237 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 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= 11935 NPrTT= 63342 LenC2= 9634 LenP2D= 30969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.14D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1172.15005452599 -1170.91911220760 1.230942318394 -1168.34696605196 2.572146155645 -1172.31684060875 -3.969874556793 -1172.51360376296 -0.196763154208 -1172.55619952927 -0.042595766318 -1172.74541422945 -0.189214700180 -1172.75691725823 -0.011503028771 -1172.75954834391 -0.002631085680 -1172.75995088779 -0.000402543884 -1172.75997286040 -0.000021972613 -1172.76000091860 -0.000028058193 -1172.76000900647 -0.000008087876 -1172.76001213696 -0.000003130484 -1172.76002823422 -0.000016097263 -1172.76002035697 0.000007877254 -1172.76002884766 -0.000008490695 -1172.76002899395 -0.000000146286 -1172.76002907061 -0.000000076668 -1172.76002907955 -0.000000008937 -1172.76002908047 -0.000000000916 -1172.76002908066 -0.000000000194 -1172.76002908068 -0.000000000018 -1172.76002908070 -0.000000000021 -1172.76002908 24 1.169355131006e+03 -6.254082893457e+03 2.156827668901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.42275457e+00 8.35004812e-05 -5.78927359e-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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.003278042 -0.000038159 0.081700333 -0.008434573 -0.000004490 -0.029192651 0.047814519 0.081759256 0.025388449 0.047757953 -0.081772904 0.025443653 -0.086180001 -0.004793085 -0.048520916 -0.086178937 0.004817020 -0.048515779 0.058202100 0.000020850 0.041755891 0.030839649 -0.063051976 0.018562192 0.030884567 0.063043585 0.018512155 0.002892615 -0.000006854 0.002579120 -0.008011506 -0.000000525 0.007656479 0.004418294 0.000034875 -0.072314322 0.000364287 -0.013779523 -0.000432938 0.000376931 0.013780985 -0.000453623 0.006768528 -0.011681550 0.005252381 0.006778226 0.011677832 0.005240806 -0.014777719 0.000003880 -0.009070862 -0.005282406 0.000000173 -0.008997713 0.008010043 0.000001886 0.011906366 0.010470780 0.000002401 -0.002681742 -0.003368661 -0.000002280 -0.013586403 0.005481761 0.000000987 0.011567103 -0.041849161 -0.000011611 -0.025878980 -0.002145308 0.002851260 -0.001730362 -0.002146404 -0.002849430 -0.001729418 0.005847828 -0.000000665 0.003342255 -0.002219616 -0.000001136 -0.000863634 -0.001713240 -0.000000497 -0.000957412 0.000922695 0.000000120 0.001900323 0.000447701 0.000000687 -0.001640494 -0.002692902 -0.000001110 0.005759742 0.086180001 0.027815601 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1172.80113209054 -1172.80116651185 -0.000034421309 -1172.80116443015 0.000002081697 -1172.80116670394 -0.000002273794 -1172.80116683746 -0.000000133517 -1172.80116697728 -0.000000139817 -1172.80116699335 -0.000000016079 -1172.80116699367 -0.000000000312 -1172.80116699374 -0.000000000074 -1172.80116699376 -0.000000000020 -1172.80116699 10 1.167721631417e+03 -6.200654316887e+03 2.131288512696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255371. IVT= 203112 IEndB= 203112 NGot= 939524096 MDV= 477803214 LenX= 477803214 LenY= 477742257 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833854 -18.833695 -18.833549 -18.831201 -18.831078 -18.797095 -18.789316 -14.244617 -14.241993 -10.062763 -10.034380 -10.020620 -10.019372 -9.988000 -9.986702 -9.985572 -9.982063 -9.965745 -9.964736 -9.956061 -9.951633 -9.949373 -9.949035 -1.144245 -1.141855 -1.039496 -0.992595 -0.989706 -0.987390 -0.959330 -0.871834 -0.827682 -0.798428 -0.780377 -0.746746 -0.721427 -0.694338 -0.683458 -0.662772 -0.628197 -0.592211 -0.575751 -0.564095 -0.544929 -0.531083 -0.509189 -0.504522 -0.503612 -0.501274 -0.498462 -0.493183 -0.470719 -0.469814 -0.456638 -0.455085 -0.436475 -0.427714 -0.424609 -0.417776 -0.414511 -0.406360 -0.400605 -0.390568 -0.382776 -0.375206 -0.358488 -0.354744 -0.339486 -0.307492 -0.304784 -0.299759 -0.298257 -0.295044 -0.291094 -0.284525 -0.274547 -0.271694 -0.270729 -0.268036 -0.257916 -0.246408 -0.173723 -0.168914 -0.151544 -0.113482 -0.082991 -0.076747 -0.064585 -0.012166 0.010098 0.019310 0.042020 0.047335 0.065586 0.075853 0.094128 0.099847 0.105851 0.113247 0.115498 0.119861 0.123342 0.127600 0.133862 0.137102 0.151912 0.163581 0.171304 0.175812 0.181670 0.192236 0.200023 0.206109 0.217263 0.221979 0.226027 0.232035 0.240834 0.248247 0.256098 0.264707 0.271914 0.276980 0.280882 0.281550 0.290055 0.292322 0.303119 0.308770 0.317116 0.328306 0.330327 0.335574 0.341783 0.345003 0.350838 0.355568 0.359638 0.371377 0.377640 0.384967 0.390648 0.396755 0.398453 0.407921 0.413086 0.420691 0.434500 0.449828 0.461590 0.466526 0.483440 0.496302 0.503065 0.505014 0.509175 0.515143 0.522316 0.526375 0.532054 0.553055 0.560272 0.566195 0.579681 0.588659 0.598394 0.609673 0.621364 0.624260 0.631772 0.635782 0.643404 0.652662 0.659612 0.664824 0.671637 0.688626 0.709904 0.714482 0.735754 0.753402 0.757965 0.768539 0.775622 0.792856 0.800266 0.807779 0.812748 0.833005 0.858677 0.880066 0.890562 0.902402 0.927740 0.938079 0.951099 0.960536 0.975133 0.993944 1.008401 1.013537 1.024644 1.042711 1.065454 1.088060 1.102245 1.111949 1.183032 1.236775 1.243859 1.278180 1.317637 1.349221 1.375998 1.394974 1.445999 1.521613 1.536601 1.555701 1.625982 1.699917 1.706778 1.745339 22.191255 22.351045 22.444939 22.491506 22.500416 22.533495 22.543458 22.591481 22.618670 22.628691 22.642121 22.698883 22.718627 22.742163 31.297185 31.326855 41.415332 41.421012 41.436396 41.502348 41.516693 41.518481 41.536568 29.116546 29.116128 29.116649 29.116480 29.116656 29.116902 29.117062 22.046663 22.046677 15.956609 15.954554 15.953734 15.953686 15.952536 15.952838 15.952643 15.952786 15.953990 15.953470 15.953934 15.954114 15.953845 15.954195 2.502174 2.503708 2.509845 2.604557 2.818635 2.819733 2.848281 1.608079 1.529118 1.898788 1.759970 1.689452 1.630555 2.073001 1.911514 1.735250 1.705204 1.549124 1.850251 2.360354 1.966180 1.473041 1.580413 1.707448 1.738574 1.960768 1.747406 1.835860 1.728909 2.489561 1.889286 2.044121 1.483502 2.039286 1.473828 1.267846 1.865632 1.340400 1.498324 1.614803 1.556938 1.822736 1.986549 1.445619 1.523103 1.491860 1.750752 2.347381 2.332815 2.175083 2.381135 2.409510 1.586271 1.190786 2.531615 2.578408 2.468279 2.366499 2.338580 2.426885 1.978337 1.805865 1.728846 1.766367 2.017038 2.026538 3.003209 1.595091 2.427183 2.862096 1.270771 1.864452 1.699506 1.794972 1.985836 2.079295 2.003960 2.022303 1.759897 1.761840 2.033309 2.285769 1.704530 2.009140 1.890271 2.058419 1.690660 1.677138 1.925735 2.152450 2.287391 1.976854 1.562213 1.659936 1.354786 1.373964 1.700449 1.571968 1.823134 1.465841 1.835306 1.703526 1.892152 1.549544 1.539493 1.899505 1.704653 1.738275 1.624023 1.777028 1.769739 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105.844024 105.839107 105.841441 105.837056 1.167721631417D+03 PT9022.300S 2018-02-22T16:29:21.000+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 O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.130311 -0.444463 -0.164161 -0.164155 -0.159566 -0.159568 -0.206968 0.034829 0.034831 0.380667 0.318968 -0.024562 -0.513979 -0.513966 0.397305 0.397313 -0.532165 -0.313896 -0.346893 0.253374 -0.336525 -0.367383 0.118076 0.307836 0.307838 0.334059 0.252867 0.282337 0.286452 0.279362 0.392448 0.00000 -18.79710 -18.78932 -14.24462 -14.24199 -10.06276 -10.03438 -10.02062 -10.01937 -9.98800 -9.98670 -9.98557 -9.98206 -9.96575 -9.96474 -9.95606 -9.95163 -9.94937 -9.94904 -1.14424 -1.14185 -1.03950 -0.99260 -0.98971 -0.98739 -0.95933 -0.87183 -0.82768 -0.79843 -0.78038 -0.74675 -0.72143 -0.69434 -0.68346 -0.66277 -0.62820 -0.59221 -0.57575 -0.56410 -0.54493 -0.53108 -0.50919 -0.50452 -0.50361 -0.50127 -0.49846 -0.49318 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5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13257 0.85910 0.97891 0.87993 1.35181 0.98484 1.01673 0.44325 0.29268 0.25409 1.13235 0.85939 0.95266 0.89168 1.14029 1.24058 1.06650 0.36445 0.48752 0.30006 1.13277 0.85880 0.99373 0.93016 1.03896 1.14032 1.10276 0.27284 0.33631 0.38039 1.13278 0.85879 0.99470 0.92986 1.34152 0.93543 1.00382 0.42990 0.22443 0.32656 1.13278 0.85879 0.99443 0.93133 0.92897 1.30126 1.05056 0.20985 0.41996 0.35023 1.13278 0.85879 0.99421 0.93111 0.96361 1.27697 1.04050 0.22811 0.40754 0.34680 1.13255 0.85914 0.97773 0.85806 1.11882 1.04110 1.21013 0.27136 0.37852 0.38665 1.15966 0.83046 0.89449 0.64812 0.94632 0.99251 0.97057 0.06219 0.19421 0.28030 1.15966 0.83046 0.89503 0.64458 0.97826 0.97075 0.96040 0.13579 0.14251 0.25807 1.17437 0.81383 0.75388 0.47236 0.90634 0.89076 0.80622 -0.10934 -0.23922 0.14991 1.17437 0.81387 0.75451 0.45938 0.89773 0.78875 0.91525 -0.08052 0.20082 -0.24281 1.17458 0.81367 0.78662 0.41072 0.92997 0.75156 0.79874 0.05390 0.14897 0.10925 1.17439 0.81387 0.75754 0.61936 0.89648 0.94281 0.76503 0.14852 0.21980 0.16900 1.17438 0.81382 0.75554 0.62043 0.93404 0.92093 0.75600 0.17055 0.17177 0.19153 1.17439 0.81389 0.76589 0.37953 0.94865 0.79510 0.83144 -0.24655 -0.04372 0.16370 1.17439 0.81388 0.76552 0.39000 0.85108 0.86141 0.86215 -0.12642 -0.13331 0.12469 1.17436 0.81390 0.75566 0.63359 0.96892 0.87853 0.76955 0.16729 0.16116 0.17936 1.17438 0.81394 0.75240 0.57521 0.93397 0.76067 0.91604 0.13803 0.22245 0.06038 1.17440 0.81398 0.75487 0.57246 0.90060 0.75360 0.95243 0.03387 0.19695 0.19450 1.17437 0.81394 0.75873 0.45270 0.88610 0.79178 0.92446 -0.08189 0.20097 -0.17191 1.17440 0.81398 0.75397 0.57798 0.90097 0.75127 0.95488 0.01455 0.20516 0.18047 1.17440 0.81397 0.75386 0.58866 0.94182 0.74783 0.91625 0.14389 0.19692 0.07285 1.17463 0.81386 0.80656 0.23331 0.91187 0.74341 0.78810 0.13869 0.17111 0.09897 0.49881 0.16893 0.50331 0.16765 0.49499 0.16247 0.51494 0.22163 0.50950 0.21019 0.50975 0.20593 0.50853 0.21008 0.47017 0.13669 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.193912 -0.435467 -0.187056 -0.177776 -0.178157 -0.180407 -0.234052 0.021165 0.024488 0.380888 0.318669 0.022025 -0.506820 -0.509009 0.417685 0.416598 -0.502331 -0.347479 -0.347648 0.250744 -0.327619 -0.350443 0.119492 0.332265 0.329035 0.342541 0.263430 0.280306 0.284321 0.281385 0.393141 0.00000 1.44439490e+00 2.12314700e-01 -7.10093668e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6713 0.5397 -1.8049 4.1264 -153.8186 -150.7362 -128.3389 -1.9527 -11.7362 8.8050 -9.5207 -6.4383 15.9590 -1.9527 -11.7362 8.8050 117.0335 0.9624 -17.0967 66.2059 55.4813 -67.9890 43.7387 13.1750 -1.7893 -47.1457 -11189.4866 -2103.2404 -1026.1846 -750.0815 -484.6685 -547.3928 561.8804 105.9755 466.2068 -2233.3077 -1572.5489 -537.0008 90.5016 -4.5824 -101.9260 0 -1172.801167 9.12E-9 4.775E-5 -7.0784205,-4.7866898,11.8651103,-1.451784,-8.7255418,6.5462805 C01 [X(C14H8N2O7)] 1.4443949 0.2123147 -0.7100937 @ 0.000000505 0.000140865 -0.000184950 -0.000003165 0.000009006 0.000023710 -0.000026743 -0.000023200 0.000001299 -0.000003338 -0.000021782 0.000004547 -0.000062654 0.000009558 -0.000028820 -0.000056475 0.000010263 -0.000022230 0.000028009 0.000022979 0.000012308 0.000096010 0.000000570 0.000048167 0.000088013 0.000037329 0.000009351 -0.000072791 -0.000001315 -0.000001055 0.000080317 0.000029674 0.000028563 -0.000012494 -0.000178151 0.000207472 0.000065153 0.000015338 -0.000014438 0.000033263 -0.000010397 0.000003782 -0.000023376 0.000023756 -0.000029474 -0.000060433 -0.000032758 -0.000002269 0.000028276 0.000007881 0.000012882 0.000021807 0.000007259 -0.000041337 -0.000082653 -0.000012523 -0.000034149 0.000012716 0.000014076 0.000039634 -0.000041237 -0.000014084 0.000012865 0.000027590 0.000003860 -0.000021304 -0.000043809 -0.000056292 -0.000027890 -0.000011376 0.000000880 0.000001152 0.000005325 -0.000005167 -0.000007857 -0.000002869 0.000001779 -0.000006440 -0.000013651 0.000007994 0.000014294 0.000013199 0.000003840 0.000004485 0.000007623 0.000002635 -0.000002001 -0.000000686 0.000003414 0.000001628 0.000009941 0.000002712 -0.000001927 308.1589999999998 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000257905 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H8N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.1589999999998 0 1 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28187.inp" -scrdir="/scratch/" chk=000257905-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 000257905 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000239 0.000056 0.065414 0.022765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.330237e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.8429999407 246 584 246 81 81 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 0 308.1589999999998 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.371692 0.000000 6.289364 7.498904 0.000000 4.966141 11.106516 7.157455 0.000000 7.140150 9.504153 2.282728 6.340067 0.000000 6.380858 11.671930 6.333954 2.282847 4.882641 0.000000 7.124251 2.324240 8.531920 11.567395 10.609029 12.417046 0.000000 6.086025 8.339783 1.289238 6.110918 1.287057 5.095380 9.354708 0.000000 5.158699 10.785716 6.110582 1.287192 5.102428 1.287964 11.400953 4.985276 0.000000 2.393970 7.257677 4.181795 4.191425 4.816220 4.816540 7.677176 3.795510 3.800148 0.000000 2.408280 5.050601 5.220431 6.480452 6.679117 7.391328 5.133029 5.446665 6.317385 2.616840 0.000000 1.267816 6.524870 5.174506 5.096513 6.190664 6.140921 6.592603 5.065297 5.006460 1.513316 1.498659 0.000000 2.837651 8.526866 5.016065 2.774365 5.026637 3.647618 8.957356 4.292764 2.499581 1.417672 3.840000 2.508905 0.000000 3.635172 7.041277 2.766899 5.023387 3.648643 5.025653 7.700462 2.497721 4.297328 1.415296 3.114182 2.568768 2.448169 0.000000 4.777777 8.154153 2.380441 4.777793 2.381582 4.164125 8.992804 1.492452 3.764998 2.435518 4.509377 3.844278 2.800391 1.410230 0.000000 4.216172 9.432390 4.777077 2.381339 4.172312 2.381202 10.062255 3.765958 1.494054 2.435931 5.023218 3.803491 1.405815 2.803283 2.396871 0.000000 5.054974 9.304091 3.643464 3.644079 2.765761 2.760172 10.117865 2.492293 2.493030 2.858046 5.337564 4.368675 2.468685 2.471265 1.405826 1.408601 0.000000 3.662354 4.182214 4.774937 6.963878 6.344859 7.603990 4.885410 5.128454 6.648661 3.104336 1.422336 2.563672 4.344731 3.164213 4.421721 5.305526 5.379795 0.000000 2.862654 4.848861 6.271869 7.557791 7.893143 8.622936 4.299198 6.633892 7.506361 3.851906 1.422744 2.501816 5.007124 4.361365 5.771240 6.260698 6.623341 2.456545 0.000000 5.062306 2.403885 6.484156 9.207861 8.406246 9.992040 2.442279 7.148352 8.992100 5.301837 2.831885 4.328971 6.580957 5.349889 6.652262 7.650718 7.722441 2.445439 2.445037 0.000000 4.825565 2.773895 5.496525 8.353272 7.298510 8.962216 3.708089 6.083569 8.036274 4.498052 2.455392 3.846074 5.752990 4.410931 5.611080 6.688010 6.668062 1.408360 2.832053 1.417576 0.000000 4.248171 3.708038 6.827585 8.853029 8.670008 9.837882 2.896361 7.388594 8.756165 5.038368 2.452475 3.801522 6.265084 5.328200 6.718922 7.464365 7.700702 2.831169 1.403920 1.420347 2.459115 0.000000 6.512837 1.400754 7.520258 10.675046 9.550817 11.420279 1.253138 8.314912 10.445849 6.771247 4.323205 5.819525 8.057509 6.722323 7.971136 9.095728 9.097329 3.825632 3.792732 1.491891 2.542683 2.497443 0.000000 2.560631 8.930080 6.087335 2.448846 6.095256 3.988787 9.194159 5.386275 2.712541 2.182862 4.115153 2.700172 1.093947 3.441459 3.894016 2.176705 3.454685 4.801116 5.120608 6.886912 6.182475 6.432230 8.367396 0.000000 3.994837 6.236755 2.407185 6.100118 3.958092 6.086593 6.904806 2.680696 5.389686 2.198495 2.857314 2.829214 3.452422 1.093229 2.163024 3.895679 3.444405 2.731459 3.966982 4.646249 3.765039 4.729501 5.936088 4.364797 0.000000 6.119650 10.190706 3.998527 3.993939 2.454913 2.444289 11.104254 2.720363 2.717282 3.951016 6.409790 5.461358 3.460165 3.463672 2.187254 2.188628 1.092971 6.375330 7.700083 8.718624 7.619078 8.751709 10.059834 4.357926 4.344488 0.000000 3.991606 4.814248 4.263406 6.422920 5.600256 6.868394 5.840084 4.464088 6.002286 2.815527 2.190021 2.803559 3.918573 2.711979 3.761463 4.678732 4.655528 1.094758 3.452464 3.433516 2.165567 3.925482 4.705235 4.502353 2.483336 5.590185 0.000000 2.551106 5.834491 6.864245 7.489861 8.362411 8.713438 4.979650 7.133718 7.554518 4.108139 2.170311 2.669915 5.099854 4.798271 6.175749 6.407601 6.905174 3.439865 1.094433 3.445356 3.926117 2.180698 4.676682 5.058294 4.536254 7.986355 4.346891 0.000000 5.785864 2.406169 5.590238 8.899363 7.377589 9.341042 4.009281 6.236767 8.504847 5.173416 3.451186 4.740017 6.377508 4.910198 5.943979 7.169879 7.019419 2.180900 3.924828 2.172835 1.092976 3.444276 2.757272 6.877964 4.247251 7.886763 2.504136 5.018875 0.000000 4.933981 4.048013 7.754969 9.723979 9.646209 10.790927 2.559609 8.360513 9.685498 5.993796 3.453249 4.684271 7.186158 6.316607 7.710849 8.420130 8.689971 3.925386 2.183475 2.170156 3.441154 1.094501 2.672243 7.280653 5.700045 9.745658 5.019603 2.538407 4.333307 0.000000 8.293017 0.994675 8.344135 12.096469 10.385487 12.661478 2.398527 9.236622 11.780066 8.244220 5.999136 7.483928 9.518331 8.011001 9.110288 10.425217 10.278696 5.173743 5.688018 3.263198 3.765745 4.450782 1.966856 9.910413 7.178900 11.152894 5.803842 6.621184 3.366429 4.599492 0.000000 C14H8N2O7 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 0 308.1589999999998 AuxInfo=1/0/N:18,19,21,22,13,14,17,11,20,10,16,15,12,23,9,8,1,2,7,4,6,3,5/E:(1,2)(3,4)(5,6)(11,12)(15,16)(20,21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,19.1,20.1,21.1,22.1,23.1/rA:31O1OO1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;s3s5;s4s6;;;s1s10s11;s10;s10;s8s14;s9s13;s15s16;s11;s11;;s18s20;s19s20;s2s7s20;s13;s14;s17;s18;s19;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4543332 0.1145100 0.0963558 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= 11935 NPrTT= 63342 LenC2= 9634 LenP2D= 30969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.14D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 234 234 234 234 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1172.14020958011 -1172.09939886292 0.040810717190 -1167.04380127089 5.055597592030 -1172.02541162873 -4.981610357846 -1171.74749784243 0.277913786303 -1172.76916386589 -1.021666023457 -1172.77464765118 -0.005483785294 -1172.79538215773 -0.020734506554 -1172.79787445337 -0.002492295640 -1172.80066664197 -0.002792188598 -1172.80097877481 -0.000312132836 -1172.80103873326 -0.000059958455 -1172.80105555862 -0.000016825353 -1172.80107008637 -0.000014527758 -1172.80108518543 -0.000015099053 -1172.80108999478 -0.000004809357 -1172.80117862772 -0.000088632937 -1172.80117859744 0.000000030280 -1172.80117841241 0.000000185027 -1172.80117881777 -0.000000405357 -1172.80117892629 -0.000000108519 -1172.80117892884 -0.000000002555 -1172.80117892916 -0.000000000312 -1172.80117892937 -0.000000000210 -1172.80117892936 0.000000000010 -1172.80117892937 -0.000000000010 -1172.80117893 26 1.167721600473e+03 -6.200654425048e+03 2.131288645705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255771. IVT= 203512 IEndB= 203512 NGot= 939524096 MDV= 477802814 LenX= 477802814 LenY= 477741857 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= 30381 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469061788. 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= 30381 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= 1.39D-14 1.04D-09 XBig12= 8.82D+02 1.35D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.39D-14 1.04D-09 XBig12= 1.38D+03 9.67D+00. 93 vectors produced by pass 2 Test12= 1.39D-14 1.04D-09 XBig12= 2.52D+00 1.95D-01. 93 vectors produced by pass 3 Test12= 1.39D-14 1.04D-09 XBig12= 3.39D-03 4.98D-03. 92 vectors produced by pass 4 Test12= 1.39D-14 1.04D-09 XBig12= 8.18D-07 1.03D-04. 28 vectors produced by pass 5 Test12= 1.39D-14 1.04D-09 XBig12= 1.05D-10 1.28D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.04D-09 XBig12= 2.48D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 495 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.108 -10.717 201.525 15.572 17.526 104.695 629.644 2.471 505.040 63.227 65.424 205.530 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2604.300S 2018-02-22T16:40:23.000+01:00 -18.83386 -18.83370 -18.83356 -18.83121 -18.83108 -18.79710 -18.78932 -14.24462 -14.24199 -10.06276 -10.03438 -10.02062 -10.01937 -9.98800 -9.98671 -9.98558 -9.98207 -9.96573 -9.96473 -9.95605 -9.95162 -9.94936 -9.94903 -1.14425 -1.14186 -1.03950 -0.99259 -0.98971 -0.98739 -0.95933 -0.87184 -0.82767 -0.79843 -0.78038 -0.74674 -0.72142 -0.69434 -0.68346 -0.66277 -0.62820 -0.59221 -0.57575 -0.56410 -0.54493 -0.53108 -0.50919 -0.50452 -0.50361 -0.50127 -0.49846 -0.49318 -0.47072 -0.46982 -0.45664 -0.45508 -0.43647 -0.42771 -0.42461 -0.41778 -0.41451 -0.40636 -0.40060 -0.39057 -0.38277 -0.37520 -0.35849 -0.35474 -0.33948 -0.30749 -0.30479 -0.29976 -0.29826 -0.29504 -0.29110 -0.28453 -0.27454 -0.27169 -0.27073 -0.26804 -0.25791 -0.24641 -0.17372 -0.16891 -0.15154 -0.11348 -0.08299 -0.07675 -0.06458 -0.01216 0.01009 0.01931 0.04202 0.04734 0.06561 0.07585 0.09413 0.09984 0.10585 0.11325 0.11549 0.11986 0.12335 0.12761 0.13386 0.13711 0.15193 0.16359 0.17131 0.17582 0.18169 0.19226 0.20002 0.20611 0.21727 0.22197 0.22604 0.23207 0.24082 0.24824 0.25611 0.26472 0.27191 0.27697 0.28087 0.28159 0.29006 0.29234 0.30313 0.30876 0.31712 0.32832 0.33032 0.33559 0.34178 0.34502 0.35083 0.35558 0.35962 0.37137 0.37764 0.38498 0.39063 0.39679 0.39847 0.40792 0.41309 0.42069 0.43452 0.44982 0.46157 0.46652 0.48344 0.49629 0.50306 0.50500 0.50917 0.51513 0.52232 0.52638 0.53206 0.55305 0.56028 0.56620 0.57966 0.58866 0.59841 0.60964 0.62138 0.62427 0.63177 0.63577 0.64340 0.65265 0.65962 0.66482 0.67162 0.68862 0.70992 0.71449 0.73575 0.75340 0.75796 0.76853 0.77562 0.79287 0.80026 0.80778 0.81274 0.83300 0.85869 0.88008 0.89057 0.90241 0.92775 0.93809 0.95111 0.96054 0.97516 0.99396 1.00840 1.01356 1.02466 1.04275 1.06543 1.08805 1.10232 1.11191 1.18307 1.23678 1.24392 1.27817 1.31761 1.34926 1.37601 1.39496 1.44599 1.52162 1.53661 1.55570 1.62600 1.69990 1.70677 1.74534 22.19126 22.35105 22.44494 22.49151 22.50041 22.53351 22.54346 22.59149 22.61867 22.62869 22.64212 22.69889 22.71862 22.74217 31.29718 31.32685 41.41533 41.42101 41.43639 41.50235 41.51669 41.51848 41.53656 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.193940 -0.435465 -0.187046 -0.177765 -0.178156 -0.180414 -0.234064 0.021175 0.024489 0.380779 0.318554 0.022139 -0.506874 -0.508964 0.417642 0.416605 -0.502221 -0.347273 -0.347850 0.250794 -0.327632 -0.350458 0.119481 0.332271 0.329075 0.342493 0.263408 0.280366 0.284330 0.281384 0.393139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O O N N C C C C C C C C C C C C C C -0.193940 -0.042326 -0.187046 -0.177765 -0.178156 -0.180414 -0.234064 0.021175 0.024489 0.380779 0.318554 0.022139 -0.174603 -0.179889 0.417642 0.416605 -0.159728 -0.083865 -0.067484 0.250794 -0.043302 -0.069074 0.119481 0.00000 -1.49563148e+00 3.54182955e-01 5.22639990e-01 3.17108416e+02 -1.07173291e+01 2.01524858e+02 1.55718337e+01 1.75261917e+01 1.04695398e+02 -2.7458 -0.0009 -0.0008 -0.0008 0.8933 3.5337 20.5892 33.3569 41.9211 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 20.5870 33.3564 41.9149 49.0324 52.2713 78.4877 83.5901 116.1039 132.1276 136.5048 175.4208 193.0606 201.9979 242.1578 254.9463 302.3467 318.6019 343.6170 370.0915 406.6429 427.9472 455.4105 462.7025 465.3086 498.1668 503.6630 544.8235 589.8274 599.5355 617.9722 629.4886 645.2873 682.9324 689.1618 697.4207 706.5405 723.6859 732.9612 752.1336 790.5630 807.4382 865.7880 868.3151 889.2304 960.1820 972.2958 977.2557 979.2657 987.7411 998.7160 1004.4628 1010.4556 1029.0666 1075.0445 1107.7118 1122.6209 1148.6478 1170.2271 1197.2547 1205.8482 1216.5200 1244.9892 1282.6519 1306.6011 1325.9617 1379.2871 1380.5452 1385.5326 1394.9924 1410.0375 1434.9467 1458.5096 1494.0701 1542.7281 1572.2626 1590.3802 1613.6921 1618.5009 1644.7976 3148.7266 3155.5786 3173.3158 3178.8270 3180.7890 3183.6204 3191.3510 3532.0974 11.2335 8.6237 8.6603 15.3877 13.6021 5.5243 8.9699 9.2592 10.6957 11.5785 7.6795 6.2894 5.1298 7.1107 5.6494 9.0025 11.7836 11.1139 9.0727 2.8856 4.9158 5.1244 6.0307 5.7372 7.6526 7.3444 5.6353 3.4717 1.6151 4.3937 6.6263 4.5575 12.1152 3.8054 2.9773 8.2022 8.9367 3.6522 7.7825 4.8480 8.3622 5.4197 1.4504 1.7325 2.3466 1.4656 2.6578 1.5045 5.0226 1.3701 3.8507 1.4612 2.6884 1.4010 1.5807 1.3810 1.8123 4.6629 1.2321 13.5138 8.5620 1.2283 4.6389 1.3576 2.5949 6.2343 9.2264 10.3593 5.6999 3.8106 5.4749 3.8992 2.5384 10.4248 7.8115 8.0545 7.9998 6.3764 8.9706 1.0898 1.0887 1.0971 1.0919 1.0930 1.0957 1.0930 1.0643 0.0028 0.0057 0.0090 0.0218 0.0219 0.0201 0.0369 0.0735 0.1100 0.1271 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