Gaussian 09 GINC-KIMIK2073 CBGUSER 000239003 EM64L-G09RevD.01 10-Jan-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 270.0882191999999 0 1 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7413.inp" -scrdir="/scratch/" chk=000239003.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239003 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 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 0 0 2 2 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 (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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 15 16 11 12 15 13 14 16 13 19 20 14 21 22 23 24 25 26 17 18 1.3407 1.3397 1.3345 1.3407 1.3397 1.3345 1.2142 1.2142 1.4941 1.4862 1.3827 1.4941 1.4862 1.3827 1.5324 1.1156 1.12 1.5425 1.1173 1.114 1.1156 1.12 1.1173 1.114 1.558 1.558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 13 13 14 9 9 9 13 13 19 9 9 9 14 14 21 10 10 10 11 11 23 10 10 10 12 12 25 7 7 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 15 15 14 16 16 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 17 17 10 18 18 2 3 15 3 15 15 5 6 16 6 16 16 115.9856 117.5565 125.7836 115.986 117.5553 125.7847 110.5546 108.4861 109.7136 111.3376 110.2946 106.3477 111.0014 109.575 110.6607 110.0142 108.0084 107.5064 110.5553 108.4851 109.7139 111.3372 110.2948 106.3477 111.0001 109.5756 110.6618 110.0153 108.0078 107.5054 122.4564 118.2226 119.2996 122.4557 118.2225 119.3003 104.8367 104.6975 115.4686 104.8784 114.9475 110.9666 104.8368 104.6971 115.4695 104.8787 114.9466 110.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 7 7 7 9 9 9 8 8 8 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 13 19 20 13 19 20 14 21 22 14 21 22 7 17 7 17 11 23 24 11 23 24 12 25 26 12 25 26 8 18 8 18 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 1 2 3 1 2 3 4 5 6 4 5 6 29.659 -92.6921 151.5194 -141.482 96.1669 -19.6216 27.788 -93.9209 147.7005 -161.9012 76.39 -41.9887 -4.11 177.6023 -174.2846 7.4277 29.6363 -92.7141 151.4977 -141.5069 96.1427 -19.6455 27.8104 -93.8995 147.7219 -161.8766 76.4136 -41.965 -4.1148 177.6056 -174.2917 7.4287 -60.138 60.5269 178.3432 60.5279 -178.8072 -60.9909 178.3442 -60.9909 56.8254 -58.3311 63.1213 -179.8115 63.1206 -175.427 -58.3597 -179.8112 -58.3589 58.7084 124.9829 -112.7148 6.0707 -56.6569 65.6455 -175.5691 124.9857 -112.7117 6.0734 -56.6618 65.6408 -175.5741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6611 LenP2D= 21947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.34D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00355 0.00498 0.00571 0.00767 0.00871 0.00895 0.01619 0.02015 0.02785 0.03278 0.03526 0.03946 0.04269 0.05139 0.05392 0.05603 0.05906 0.06150 0.08071 0.08830 0.08871 0.09075 0.09121 0.09405 0.10169 0.10415 0.10542 0.10586 0.10686 0.12569 0.18786 0.19563 0.21273 0.21929 0.24351 0.24755 0.24984 0.25000 0.25000 0.25000 0.25001 0.25368 0.26150 0.26652 0.27004 0.27153 0.27871 0.30694 0.31054 0.31564 0.31769 0.31796 0.31847 0.32012 0.32039 0.32141 0.32228 0.32283 0.33313 0.33508 0.38765 0.41495 0.48618 0.49221 0.53910 0.57058 0.57176 0.57344 0.58453 0.96339 0.97985 RFO step: Lambda=-1.82101597D-07. 1 2 0.00034914 0.00000010 0.00000033 0.00000032 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 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 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 2.69152 2.69459 2.61961 2.69152 2.69461 2.61960 2.38362 2.38363 2.81517 2.81304 2.60301 2.81525 2.81300 2.60299 2.89594 2.09214 2.08426 2.90725 2.09058 2.07990 2.09214 2.08427 2.09058 2.07987 2.94751 2.94750 2.03122 2.04225 2.20917 2.03120 2.04218 2.20926 1.93136 1.91473 1.88840 1.93179 1.92565 1.87044 1.92124 1.92316 1.92356 1.92055 1.89035 1.88436 1.93132 1.91469 1.88847 1.93178 1.92571 1.87040 1.92126 1.92315 1.92357 1.92059 1.89032 1.88434 2.17382 2.08228 2.02708 2.17376 2.08230 2.02712 1.85542 1.87165 1.96000 1.87081 1.95186 1.94843 1.85542 1.87164 1.96001 1.87081 1.95186 1.94844 0.48937 -1.64712 2.60098 -2.61915 1.52754 -0.50755 0.52210 -1.59923 2.60613 -2.65618 1.50568 -0.57214 -0.02307 3.11758 -3.12778 0.01287 0.48763 -1.64880 2.59933 -2.62107 1.52568 -0.50937 0.52383 -1.59755 2.60783 -2.65426 1.50755 -0.57026 -0.02329 3.11777 -3.12819 0.01287 -1.02256 1.10386 -3.11202 1.10394 -3.05283 -0.98553 -3.11193 -0.98551 1.08180 -1.05438 1.06852 3.12466 1.06850 -3.09178 -1.03564 3.12465 -1.03563 1.02051 2.18373 -2.01511 0.08093 -0.95697 1.12737 -3.05977 2.18302 -2.01583 0.08022 -0.95807 1.12627 -3.06087 -0.00003 0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00008 -0.00008 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00011 -0.00011 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00006 -0.00005 -0.00006 0.00005 -0.00007 0.00007 0.00004 -0.00005 -0.00005 0.00004 -0.00008 0.00009 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00015 0.00006 -0.00005 0.00015 0.00006 -0.00005 -0.00001 -0.00001 0.00006 0.00006 -0.00007 0.00005 0.00006 -0.00007 0.00001 0.00000 0.00000 -0.00010 0.00002 0.00005 0.00000 0.00000 0.00002 0.00004 -0.00029 -0.00029 0.00000 0.00015 -0.00018 0.00000 0.00015 -0.00018 -0.00007 -0.00006 -0.00007 0.00001 0.00006 0.00013 0.00006 -0.00003 -0.00006 0.00005 -0.00003 0.00000 -0.00006 -0.00006 -0.00007 0.00001 0.00006 0.00013 0.00006 -0.00003 -0.00006 0.00005 -0.00003 0.00001 -0.00003 -0.00010 0.00013 -0.00003 -0.00011 0.00013 -0.00019 -0.00005 -0.00008 -0.00007 0.00020 0.00018 -0.00019 -0.00004 -0.00009 -0.00009 0.00020 0.00018 0.00023 0.00030 0.00021 0.00098 0.00105 0.00097 -0.00021 -0.00030 -0.00025 -0.00103 -0.00112 -0.00107 -0.00010 0.00001 0.00073 0.00084 0.00023 0.00030 0.00022 0.00107 0.00114 0.00106 -0.00021 -0.00029 -0.00025 -0.00113 -0.00122 -0.00117 0.00013 -0.00016 0.00107 0.00077 -0.00020 -0.00031 -0.00011 -0.00031 -0.00043 -0.00022 -0.00011 -0.00022 -0.00001 0.00021 0.00024 0.00026 0.00025 0.00029 0.00030 0.00026 0.00030 0.00032 -0.00079 -0.00096 -0.00079 -0.00089 -0.00106 -0.00089 -0.00039 -0.00055 -0.00039 -0.00011 -0.00027 -0.00012 -0.00011 0.00003 0.00015 -0.00012 0.00003 0.00015 -0.00004 -0.00004 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00015 -0.00016 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 0.00009 -0.00004 -0.00001 -0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00007 -0.00003 0.00008 -0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00003 -0.00004 -0.00001 -0.00001 0.00007 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00009 -0.00011 0.00019 -0.00020 0.00011 -0.00009 0.00009 -0.00011 0.00018 -0.00021 0.00012 -0.00009 -0.00009 -0.00009 -0.00009 -0.00051 -0.00051 -0.00051 -0.00005 -0.00002 0.00004 0.00041 0.00044 0.00051 0.00007 -0.00013 -0.00040 -0.00059 -0.00028 -0.00028 -0.00028 -0.00071 -0.00071 -0.00070 0.00014 0.00016 0.00024 0.00061 0.00064 0.00071 0.00003 -0.00006 -0.00044 -0.00053 0.00026 0.00025 0.00023 0.00025 0.00024 0.00023 0.00024 0.00023 0.00022 0.00004 0.00000 -0.00001 0.00000 -0.00004 -0.00005 0.00000 -0.00004 -0.00005 -0.00012 0.00020 -0.00004 0.00006 0.00038 0.00014 0.00012 0.00044 0.00020 0.00020 0.00052 0.00028 0.00004 0.00009 0.00010 0.00004 0.00009 0.00010 -0.00006 -0.00006 0.00010 0.00004 -0.00010 0.00011 0.00004 -0.00010 -0.00003 -0.00003 -0.00001 -0.00003 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00003 -0.00045 -0.00044 0.00003 0.00014 -0.00017 0.00002 0.00013 -0.00016 0.00002 -0.00010 -0.00008 -0.00001 0.00002 0.00015 0.00008 -0.00006 -0.00007 0.00004 0.00004 -0.00003 0.00002 -0.00010 -0.00008 -0.00001 0.00003 0.00015 0.00009 -0.00007 -0.00007 0.00004 0.00004 -0.00003 -0.00005 -0.00011 0.00017 -0.00006 -0.00011 0.00018 -0.00010 -0.00016 0.00010 -0.00027 0.00031 0.00009 -0.00010 -0.00015 0.00009 -0.00029 0.00032 0.00009 0.00014 0.00020 0.00012 0.00047 0.00054 0.00046 -0.00026 -0.00032 -0.00020 -0.00062 -0.00068 -0.00057 -0.00004 -0.00012 0.00033 0.00025 -0.00005 0.00002 -0.00006 0.00036 0.00043 0.00036 -0.00007 -0.00013 -0.00001 -0.00052 -0.00058 -0.00046 0.00017 -0.00022 0.00062 0.00024 0.00006 -0.00007 0.00013 -0.00006 -0.00019 0.00001 0.00014 0.00001 0.00020 0.00025 0.00024 0.00025 0.00025 0.00025 0.00026 0.00026 0.00026 0.00027 -0.00090 -0.00075 -0.00083 -0.00083 -0.00068 -0.00075 -0.00026 -0.00011 -0.00019 0.00010 0.00025 0.00017 2.69156 2.69468 2.61971 2.69156 2.69470 2.61970 2.38357 2.38357 2.81527 2.81308 2.60291 2.81536 2.81303 2.60289 2.89591 2.09211 2.08425 2.90722 2.09059 2.07994 2.09211 2.08426 2.09060 2.07990 2.94706 2.94706 2.03124 2.04239 2.20900 2.03123 2.04231 2.20909 1.93137 1.91463 1.88832 1.93179 1.92567 1.87059 1.92133 1.92310 1.92349 1.92058 1.89039 1.88433 1.93134 1.91458 1.88839 1.93177 1.92574 1.87055 1.92134 1.92309 1.92350 1.92063 1.89035 1.88432 2.17376 2.08217 2.02725 2.17370 2.08218 2.02730 1.85532 1.87149 1.96010 1.87054 1.95217 1.94853 1.85531 1.87149 1.96010 1.87052 1.95218 1.94853 0.48951 -1.64692 2.60110 -2.61868 1.52807 -0.50709 0.52184 -1.59954 2.60593 -2.65680 1.50500 -0.57271 -0.02311 3.11746 -3.12745 0.01312 0.48759 -1.64878 2.59927 -2.62071 1.52612 -0.50902 0.52376 -1.59768 2.60781 -2.65478 1.50697 -0.57072 -0.02313 3.11755 -3.12757 0.01311 -1.02250 1.10379 -3.11190 1.10388 -3.05302 -0.98552 -3.11179 -0.98550 1.08200 -1.05414 1.06876 3.12491 1.06875 -3.09154 -1.03539 3.12491 -1.03537 1.02078 2.18283 -2.01587 0.08010 -0.95780 1.12669 -3.06052 2.18276 -2.01594 0.08003 -0.95797 1.12652 -3.06070 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000028 0.001426 0.000349 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.881274e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 17 18 18 18 15 16 11 12 15 13 14 16 13 19 20 14 21 22 23 24 25 26 17 18 1.4243 1.4259 1.3862 1.4243 1.4259 1.3862 1.2614 1.2614 1.4897 1.4886 1.3775 1.4898 1.4886 1.3774 1.5325 1.1071 1.1029 1.5384 1.1063 1.1006 1.1071 1.1029 1.1063 1.1006 1.5598 1.5598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 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 11 11 12 13 13 14 9 9 9 13 13 19 9 9 9 14 14 21 10 10 10 11 11 23 10 10 10 12 12 25 7 7 9 8 8 10 1 1 1 2 2 3 4 4 4 5 5 6 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 12 15 15 14 16 16 13 19 20 19 20 20 14 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 17 17 10 18 18 2 3 15 3 15 15 5 6 16 6 16 16 116.3802 117.0124 126.5763 116.3795 117.0085 126.5812 110.6586 109.7058 108.1976 110.6836 110.3317 107.1682 110.0792 110.1892 110.212 110.0393 108.3091 107.9656 110.6565 109.7036 108.2012 110.683 110.3351 107.1661 110.0798 110.1885 110.2124 110.0418 108.3071 107.9648 124.5506 119.3061 116.1432 124.5474 119.3069 116.1457 106.308 107.2378 112.2999 107.1894 111.8333 111.6371 106.3075 107.2372 112.3005 107.1897 111.8332 111.6373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 12 12 12 15 15 15 11 11 11 15 15 15 11 11 12 12 14 14 14 16 16 16 13 13 13 16 16 16 13 13 14 14 9 9 9 19 19 19 20 20 20 9 9 9 21 21 21 22 22 22 7 7 7 9 9 9 8 8 8 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 13 19 20 13 19 20 14 21 22 14 21 22 7 17 7 17 11 23 24 11 23 24 12 25 26 12 25 26 8 18 8 18 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 1 2 3 1 2 3 4 5 6 4 5 28.0391 -94.373 149.0251 -150.0664 87.5215 -29.0804 29.914 -91.6289 149.3204 -152.1878 86.2692 -32.7815 -1.322 178.624 -179.2085 0.7375 27.9394 -94.4691 148.9306 -150.1762 87.4153 -29.185 30.0131 -91.5329 149.4176 -152.0777 86.3763 -32.6733 -1.3344 178.6351 -179.232 0.7375 -58.5883 63.2464 -178.3057 63.251 -174.9143 -56.4664 -178.3003 -56.4656 61.9823 -60.4117 61.2216 179.0298 61.2205 -177.1462 -59.338 179.0294 -59.3373 58.4709 125.1186 -115.4575 4.6371 -54.8304 64.5935 -175.3119 125.0779 -115.4985 4.5965 -54.8933 64.5303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.0882191999999 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.124226 0.000000 2.118118 2.119915 0.000000 7.508267 7.233581 8.720287 0.000000 7.232624 7.523573 8.833879 2.124227 0.000000 8.719690 8.834372 10.056278 2.118109 2.119920 0.000000 3.381131 3.301415 2.618546 7.499599 7.870945 8.613444 0.000000 7.498952 7.871157 8.613200 3.381154 3.301384 2.618544 6.799020 0.000000 3.036029 3.091943 3.655029 5.362018 5.620679 6.521735 2.277768 5.015839 0.000000 5.361635 5.620868 6.521607 3.036091 3.091905 3.655036 5.015801 2.277760 2.937625 0.000000 4.436184 4.495350 4.843155 5.107269 5.544402 5.972663 2.743246 4.094263 1.494060 2.487620 0.000000 3.015294 3.248150 4.331890 4.546930 4.516603 5.786915 3.659415 4.756077 1.486242 2.496303 2.527244 0.000000 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -24.33059 -24.33059 -24.33036 -24.33036 -24.31971 -24.31971 -18.78304 -18.78304 -14.08159 -14.08159 -10.17415 -10.17415 -10.04998 -10.04998 -9.99078 -9.99070 -9.98044 -9.98034 -1.26814 -1.26814 -1.16367 -1.16367 -1.15787 -1.15786 -1.02621 -1.02518 -0.92479 -0.88994 -0.75683 -0.74081 -0.70636 -0.67873 -0.65167 -0.62091 -0.60187 -0.57813 -0.56615 -0.56231 -0.56229 -0.55396 -0.54818 -0.51077 -0.49834 -0.48222 -0.44344 -0.43230 -0.43197 -0.43159 -0.42938 -0.42642 -0.42370 -0.41662 -0.41370 -0.40370 -0.39700 -0.39185 -0.38869 -0.38350 -0.38144 -0.37826 -0.37763 -0.37293 -0.36622 -0.36603 -0.36336 -0.35998 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0.05359 0.04764 -0.10974 -0.07286 -0.20957 0.08022 -0.57008 -0.22677 -0.18759 -0.10132 -0.68103 0.16505 0.02532 0.53256 0.58134 0.50730 0.30369 0.03099 -1.14749 -0.35422 0.20047 -0.08304 0.47441 -0.63388 -0.61435 -0.37927 -0.04588 -0.22344 -0.07330 -0.24940 -0.22257 -0.11034 0.19518 -0.25613 -0.64081 0.29891 -0.70076 0.48235 -0.08087 0.17781 -0.74695 0.21360 -0.84576 0.62352 0.70151 0.07993 -0.65292 0.00974 0.99479 0.84233 0.00270 -0.77171 -0.05978 -0.58797 -0.18129 0.53716 0.36527 0.24190 0.61870 -0.37164 -0.00716 0.58532 0.18392 -0.04347 0.76515 1.09089 0.22202 1.82106 -0.40850 0.99836 0.44748 0.32770 0.62570 0.18480 0.07915 0.55769 0.12860 -0.66672 0.36349 -0.13606 -0.81885 -0.12712 -0.03829 0.87110 0.13533 -0.61846 -0.35214 0.85842 -0.73452 0.99198 -1.60905 -1.74015 0.14305 -0.36683 -0.60500 -0.75480 -0.45265 -0.12637 1.72093 0.38903 -0.18278 0.71752 0.31420 -0.11916 0.00358 0.14601 -0.22659 0.27328 0.08102 -0.32250 -0.04021 -0.01539 0.02546 -0.01674 -0.08338 0.02580 -0.09543 0.03343 -0.00908 0.00649 -0.00565 0.03205 0.00221 0.01120 -0.01513 -0.02679 -0.00337 0.02636 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13095 0.86129 1.02741 0.90112 1.41091 1.34868 1.18797 0.48641 0.44712 0.33290 1.13096 0.86128 1.02826 0.89858 1.41444 1.23552 1.29649 0.49636 0.36728 0.40487 1.13096 0.86125 1.03207 0.89025 1.12224 1.41100 1.41191 0.28496 0.46919 0.48970 1.13095 0.86129 1.02741 0.90112 1.41092 1.34784 1.18880 0.48642 0.44653 0.33347 1.13096 0.86128 1.02826 0.89858 1.41445 1.23655 1.29545 0.49636 0.36800 0.40415 1.13096 0.86125 1.03207 0.89025 1.12218 1.41110 1.41188 0.28491 0.46922 0.48970 1.13246 0.85920 0.97443 0.84652 1.27260 1.10457 1.02688 0.38052 0.24387 0.35221 1.13246 0.85920 0.97443 0.84652 1.27256 1.10484 1.02665 0.38048 0.24373 0.35240 1.15921 0.83107 0.82330 0.68226 0.94937 0.96462 1.15775 0.06873 0.10241 0.39656 1.15921 0.83107 0.82331 0.68226 0.94937 0.96417 1.15820 0.06872 0.10175 0.39724 1.17431 0.81424 0.73052 0.65857 0.86518 0.83947 0.93103 0.06881 0.11579 0.17592 1.17429 0.81424 0.72864 0.66855 0.86003 0.83837 0.94043 0.06452 0.10408 0.18831 1.17431 0.81424 0.73052 0.65853 0.86524 0.83911 0.93131 0.06883 0.11537 0.17628 1.17429 0.81424 0.72864 0.66858 0.85999 0.83807 0.94077 0.06451 0.10377 0.18867 1.17437 0.81427 0.79285 0.20764 0.87003 0.88018 0.80328 0.08779 0.07715 0.15365 1.17437 0.81427 0.79285 0.20764 0.87003 0.88035 0.80312 0.08777 0.07699 0.15382 1.17464 0.81378 0.82770 0.25542 0.81523 0.83742 0.72514 0.10124 0.09512 0.06976 1.17464 0.81378 0.82770 0.25543 0.81518 0.83773 0.72488 0.10124 0.09519 0.06971 0.50753 0.24503 0.49727 0.22511 0.50686 0.24376 0.50649 0.23515 0.50753 0.24502 0.49728 0.22512 0.50687 0.24376 0.50649 0.23513 -0.0001 -1.0320 0.0001 1.0320 -145.1199 -103.8486 -99.9783 0.0035 1.9789 -0.0045 -28.8043 12.4670 16.3373 0.0035 1.9789 -0.0045 -0.0065 -3.0183 0.4215 -0.0220 -32.4495 0.1527 0.0300 4.4775 0.1190 9.8466 -6546.0528 -871.9184 -292.6779 0.5933 -64.0313 0.5092 -0.4863 -88.2660 -0.5779 -1239.3815 -1012.4057 -200.9339 -0.3406 -8.6282 0.2285 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 0 270.0882191999999 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280878 0.000000 2.262838 2.263454 0.000000 7.289066 6.802370 8.540101 0.000000 6.796673 6.961454 8.536669 2.280880 0.000000 8.536306 8.539528 10.033195 2.262831 2.263463 0.000000 3.464016 3.397625 2.696631 7.397192 7.735142 8.709145 0.000000 7.393755 7.736729 8.707971 3.463791 3.397913 2.696618 6.950877 0.000000 2.952451 3.024958 3.679155 5.257043 5.408030 6.536343 2.336484 5.067870 0.000000 5.255012 5.409801 6.536069 2.952999 3.024456 3.679205 5.067949 2.336443 2.921586 0.000000 4.353424 4.416908 4.882540 5.033026 5.438517 6.059212 2.784521 4.193584 1.489723 2.485677 0.000000 2.910249 3.080989 4.331872 4.437179 4.240814 5.737862 3.724451 4.768501 1.488597 2.480966 2.530981 0.000000 5.031686 5.439481 6.058353 4.353908 4.416519 4.882563 4.192926 2.784392 2.485673 1.489766 1.532466 2.775739 0.000000 4.436082 4.243183 5.738599 2.911477 3.080061 4.332077 4.768905 3.724438 2.480976 1.488574 2.775144 1.538450 2.530988 0.000000 2.479390 2.473940 2.439056 6.542280 6.717076 7.908901 1.261360 6.389340 1.377454 4.295692 2.445536 2.560669 3.696801 3.767078 0.000000 6.539325 6.719053 7.908382 2.479401 2.473943 2.439055 6.389630 1.261361 4.295708 1.377445 3.697223 3.766706 2.445515 2.560696 5.666684 0.000000 1.424289 1.425917 1.386236 7.195696 7.153313 8.674724 2.439234 7.465174 2.494701 5.239122 3.866833 2.958891 4.921139 4.376377 1.559754 6.602277 0.000000 7.192548 7.155990 8.674837 1.424293 1.425926 1.386235 7.466021 2.439241 5.239265 2.494724 4.921562 4.375760 3.866857 2.959034 6.602663 1.559751 7.309884 0.000000 5.060861 4.631230 5.316306 4.780284 5.650053 6.028650 3.138441 4.377089 2.134764 2.777430 1.107111 3.074021 2.184640 2.957802 2.945345 3.851251 4.345467 4.937937 0.000000 4.590868 4.865493 4.823703 6.084094 6.420359 6.959140 2.399903 4.833463 2.112344 3.443043 1.102941 3.391209 2.177034 3.848606 2.531186 4.555126 4.057280 5.894156 1.778494 0.000000 2.769422 3.680017 4.608355 4.903710 4.175426 5.837704 4.200976 4.776668 2.139273 2.744783 3.057885 1.106285 2.937647 2.181078 3.065110 3.885475 3.301077 4.540294 3.840614 3.748572 0.000000 2.604545 2.304444 3.979469 4.818611 4.684263 6.358442 3.996271 5.725931 2.135286 3.421290 3.409372 1.100636 3.848776 2.154551 2.757472 4.632422 2.613504 4.973955 3.779405 4.225419 1.785050 0.000000 4.778742 5.650745 6.026622 5.061144 4.630625 5.315055 4.375301 3.136774 2.777396 2.134774 2.184634 2.959134 1.107111 3.074757 3.850171 2.944489 4.936922 4.344849 3.104798 2.505954 2.707495 4.051669 0.000000 6.082942 6.421260 6.958449 4.590781 4.865855 4.824328 4.832975 2.400775 3.443062 2.112436 2.177084 3.849056 1.102950 3.390906 4.554831 2.531667 5.893842 4.057620 2.506024 2.533694 4.028480 4.901061 1.778478 0.000000 4.903729 4.178975 5.839979 2.772348 3.680442 4.610382 4.777669 4.201561 2.744835 2.139247 2.936292 2.181113 3.057123 1.106290 3.886466 3.065834 4.542061 3.302691 2.705119 4.027074 3.097191 2.487375 3.840587 3.747219 0.000000 4.817290 4.686570 6.358990 2.604333 2.303041 3.978593 5.726225 3.995978 3.421274 2.135258 3.848330 2.154512 3.409727 1.100620 4.632677 2.757108 4.974410 2.612712 4.050257 4.900866 2.487300 2.452413 3.780787 4.225459 1.785032 0.000000 0.9723905 0.1727813 0.1585104 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6639 LenP2D= 22021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.51D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1167.01039897120 -1166.58076573191 0.429633239291 -1167.29098003594 -0.710214304023 -1167.36929051243 -0.078310476493 -1167.39254434874 -0.023253836312 -1167.40195603466 -0.009411685921 -1167.40250902502 -0.000552990358 -1167.40252634196 -0.000017316938 -1167.40259361407 -0.000067272113 -1167.40259282257 0.000000791502 -1167.40259411918 -0.000001296608 -1167.40259421641 -0.000000097228 -1167.40259431689 -0.000000100486 -1167.40259431924 -0.000000002348 -1167.40259431930 -0.000000000063 -1167.40259431933 -0.000000000024 -1167.40259431933 -0.000000000003 -1167.40259432 17 1.163841921822e+03 -5.687298556286e+03 1.889592360079e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.15532399e-05 -4.06024245e-01 4.51430255e-05 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 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.028594707 -0.021704145 -0.066504170 0.015735215 -0.046305203 0.057076466 -0.057249773 0.031033524 0.000354189 -0.028575980 -0.021928450 0.066441837 -0.015777087 -0.046100872 -0.057233187 0.057262111 0.031014222 -0.000272889 -0.034903804 0.060304788 0.015027552 0.034918935 0.060347039 -0.014828207 0.002934944 -0.005534790 -0.004440845 -0.002932397 -0.005556777 0.004426330 -0.005093629 0.005591449 0.004872703 -0.002055751 -0.006232121 -0.005300779 0.005088425 0.005618294 -0.004852889 0.002058391 -0.006243031 0.005282019 0.032064158 -0.042733468 -0.007856366 -0.032075806 -0.042752799 0.007710536 0.015130801 0.030148248 0.006465264 -0.015121940 0.030178099 -0.006349265 0.001161334 0.001078096 -0.005270402 0.003446014 -0.010685798 -0.000042267 0.001109547 -0.000961204 0.005753057 0.002273405 0.005993957 -0.001692467 -0.001162268 0.001060240 0.005275575 -0.003446744 -0.010681569 0.000002109 -0.001112363 -0.000940785 -0.005755130 -0.002270445 0.005993058 0.001711226 0.066504170 0.025432424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1167.44381471101 -1167.44383897758 -0.000024266575 -1167.44383872278 0.000000254809 -1167.44383913857 -0.000000415790 -1167.44383916962 -0.000000031049 -1167.44383921491 -0.000000045293 -1167.44383921505 -0.000000000138 -1167.44383921509 -0.000000000047 -1167.44383921508 0.000000000012 -1167.44383922 9 1.162534195472e+03 -5.667419117413e+03 1.880577872793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 402653184 MDV= 216146512 LenX= 216146512 LenY= 216107655 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.333040 -24.333036 -24.332971 -24.332958 -24.332936 -24.332933 -18.786541 -18.786538 -14.089868 -14.089866 -10.180740 -10.180737 -10.056461 -10.056459 -9.990112 -9.990026 -9.982236 -9.982141 -1.219920 -1.219916 -1.144593 -1.144583 -1.139313 -1.139307 -1.004025 -1.001693 -0.928305 -0.895287 -0.763120 -0.749664 -0.712235 -0.681471 -0.657931 -0.620532 -0.590920 -0.562873 -0.560711 -0.546454 -0.546230 -0.543790 -0.539947 -0.516342 -0.501833 -0.484228 -0.443152 -0.436416 -0.431410 -0.423351 -0.421912 -0.417782 -0.415343 -0.412087 -0.409930 -0.404752 -0.394608 -0.392621 -0.388891 -0.384314 -0.384107 -0.379139 -0.374882 -0.372513 -0.371796 -0.371184 -0.363526 -0.359805 -0.261731 -0.258172 -0.253947 -0.253259 -0.098211 -0.096466 -0.000902 0.000315 0.017819 0.023243 0.032282 0.047598 0.052340 0.055848 0.063006 0.072609 0.072959 0.079471 0.099917 0.102274 0.108904 0.111085 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37.166005 37.166937 37.166859 37.167096 37.167020 29.117315 29.117315 22.046166 22.046423 15.964352 15.964428 15.956789 15.956801 15.958242 15.956597 15.958076 15.956806 3.295440 3.295451 3.863709 3.863864 3.878866 3.878933 2.431757 2.500142 2.004913 2.189454 1.506602 1.848298 2.265720 2.459481 1.642629 2.376488 2.070022 1.970311 1.750681 2.679277 2.701394 2.638917 2.593238 1.203384 1.495767 1.628496 1.544857 1.440497 2.359905 2.247081 2.670590 3.033461 3.028809 2.768408 2.441228 1.949936 2.734838 1.852901 2.802240 3.298776 2.847426 2.046817 2.639802 3.480166 2.871124 3.066447 2.232864 1.877088 2.166045 2.505579 2.380362 1.947393 2.442592 2.462985 3.381672 3.324934 3.351070 3.889265 2.358489 2.026111 2.937149 3.047894 1.893519 1.878634 1.918746 1.167698 1.565586 1.432613 1.760078 2.618769 1.712151 1.578223 2.421921 1.629363 1.122866 1.486077 1.461030 1.725755 1.846324 1.619667 1.734260 1.539891 1.557716 2.464328 1.770968 1.964185 1.788536 1.756253 1.734153 2.559041 2.012075 2.416684 1.712313 1.744796 1.557368 2.021671 2.727867 2.268760 2.226165 2.270636 3.044740 3.272414 2.033454 2.385676 2.445342 2.339332 2.263964 2.340167 2.786341 2.716851 2.814570 2.870217 2.909178 2.892905 2.838693 3.004731 2.955902 2.408470 2.885256 2.741420 2.831119 3.085849 3.082272 3.073254 3.082715 3.040476 3.096137 3.219388 3.120693 3.209147 2.993595 3.080636 3.131189 3.283360 3.129450 3.206239 3.113516 3.344530 3.298378 3.087074 3.274482 2.873681 3.014132 3.027953 3.218865 3.057578 3.240941 3.649760 2.736128 3.022813 4.078470 3.488197 5.149082 5.116829 6.279812 6.270232 6.420303 6.412484 6.458258 6.450542 57.405811 57.407449 57.380869 57.382175 57.406843 57.413345 57.382638 57.382336 80.072946 80.072123 105.845169 105.845052 135.443043 135.442701 135.435180 135.434687 135.433401 135.433439 1.162534195472D+03 PT2220.400S 2018-01-10T22:18:19.000+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 F F F F F F O O N N C C C C C C C C H H H H H H H 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.33304 -24.33304 -24.33297 -24.33296 -24.33294 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5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13104 0.86124 1.03039 0.91807 1.39589 1.36894 1.14060 0.48942 0.47454 0.35168 1.13104 0.86123 1.03062 0.91718 1.40136 1.22563 1.27722 0.50049 0.39288 0.43032 1.13104 0.86119 1.03556 0.90585 1.09112 1.41165 1.40695 0.30009 0.47951 0.49046 1.13104 0.86124 1.03040 0.91806 1.39615 1.36839 1.14087 0.48960 0.47419 0.35185 1.13104 0.86123 1.03062 0.91719 1.40115 1.22659 1.27648 0.50036 0.39341 0.42992 1.13104 0.86119 1.03556 0.90585 1.09105 1.41176 1.40692 0.30005 0.47954 0.49047 1.13257 0.85912 0.97900 0.86759 1.24925 1.08783 1.02611 0.38522 0.27415 0.36220 1.13257 0.85912 0.97900 0.86759 1.24925 1.08809 1.02584 0.38521 0.27402 0.36231 1.15921 0.83107 0.82425 0.67636 0.95364 0.97026 1.14800 0.06732 0.10823 0.38961 1.15921 0.83107 0.82426 0.67634 0.95367 0.96985 1.14837 0.06735 0.10764 0.39015 1.17428 0.81422 0.73214 0.65314 0.86981 0.83808 0.94049 0.06291 0.10592 0.18425 1.17428 0.81422 0.73076 0.66589 0.86313 0.84029 0.94578 0.06205 0.10374 0.18556 1.17428 0.81422 0.73216 0.65300 0.86982 0.83764 0.94087 0.06286 0.10544 0.18467 1.17428 0.81422 0.73074 0.66605 0.86314 0.84009 0.94600 0.06214 0.10354 0.18586 1.17444 0.81432 0.79269 0.20590 0.85957 0.86536 0.79895 0.08152 0.05853 0.15958 1.17444 0.81432 0.79269 0.20591 0.85956 0.86551 0.79883 0.08151 0.05826 0.15982 1.17492 0.81367 0.81976 0.35917 0.76437 0.81817 0.69046 0.09311 0.09320 0.06804 1.17492 0.81367 0.81976 0.35921 0.76436 0.81852 0.69010 0.09314 0.09328 0.06796 0.51029 0.23684 0.50477 0.21529 0.51012 0.23337 0.51020 0.21823 0.51028 0.23679 0.50478 0.21537 0.51013 0.23343 0.51020 0.21816 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 F F F F F F O O N N C C C C C C C C H H H H H H H H -0.161789 -0.167973 -0.113421 -0.161788 -0.167988 -0.113418 -0.223029 -0.223006 -0.127961 -0.127928 -0.375247 -0.385699 -0.374973 -0.386061 0.189138 0.189158 0.305146 0.305076 0.252877 0.279938 0.256509 0.271572 0.252933 0.279849 0.256443 0.271643 0.00000 1.58395370e-04 -2.71547647e-01 2.51972781e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.6902 0.0064 0.6902 -144.0227 -104.3829 -100.9693 0.0039 3.2465 0.0003 -27.5644 12.0754 15.4890 0.0039 3.2465 0.0003 0.0225 4.9492 0.5418 -0.0189 -32.2025 0.2406 0.0199 5.8350 0.1837 12.2445 -6274.8825 -913.6060 -315.9650 0.6351 -9.8605 0.5142 -0.5647 -68.5631 -0.6725 -1215.1395 -991.8742 -212.8509 -0.2712 5.3950 0.2248 0 -1167.4438392 4.973E-9 5.103E-5 -20.4934601,8.9777474,11.5157127,0.0028925,2.413726,0.0002203 C01 [X(C8H8F6N2O2)] 0.0001584 -0.2715476 0.0025197 @ -0.000045616 -0.000013338 0.000035713 -0.000035419 -0.000035533 -0.000008829 -0.000043613 -0.000037282 0.000005912 0.000035797 -0.000012470 -0.000042967 0.000048777 -0.000042046 -0.000000404 0.000042164 -0.000038725 -0.000009398 0.000043551 -0.000068851 -0.000018860 -0.000044922 -0.000061064 0.000038214 -0.000070038 0.000042568 0.000022305 0.000070634 0.000041449 -0.000012485 0.000042059 0.000042564 0.000007150 0.000013689 -0.000003130 0.000015785 -0.000041637 0.000045370 -0.000003920 -0.000010415 -0.000003822 -0.000008408 -0.000044790 -0.000078900 -0.000023675 0.000042363 -0.000093273 -0.000021411 0.000168923 0.000180687 0.000025241 -0.000166517 0.000189732 -0.000004993 0.000001658 -0.000014652 -0.000004856 -0.000002903 -0.000008591 -0.000007785 -0.000007920 -0.000000781 -0.000004425 -0.000012777 -0.000006771 0.000003583 -0.000000483 -0.000013417 0.000005071 0.000001478 -0.000007669 0.000008474 0.000005955 0.000000004 0.000006435 0.000010002 -0.000002058 -0.000001468 270.0882191999999 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000239003 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H8F6N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.0882191999999 0 1 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32021.inp" -scrdir="/scratch/" chk=000239003-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 000239003 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 19 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 1 1 1 1 1 0 0 2 2 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 (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| 0.000185 0.000060 0.008859 0.002121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.156753e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1456.8631772462 196 464 196 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 270.0882191999999 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280878 0.000000 2.262838 2.263454 0.000000 7.289066 6.802370 8.540100 0.000000 6.796672 6.961454 8.536669 2.280881 0.000000 8.536305 8.539528 10.033194 2.262831 2.263463 0.000000 3.464017 3.397625 2.696631 7.397191 7.735142 8.709145 0.000000 7.393755 7.736728 8.707970 3.463792 3.397913 2.696619 6.950876 0.000000 2.952451 3.024958 3.679154 5.257042 5.408030 6.536342 2.336485 5.067869 0.000000 5.255012 5.409802 6.536069 2.952999 3.024456 3.679204 5.067949 2.336443 2.921586 0.000000 4.353424 4.416908 4.882540 5.033026 5.438517 6.059212 2.784522 4.193583 1.489724 2.485677 0.000000 2.910249 3.080989 4.331871 4.437179 4.240814 5.737862 3.724451 4.768501 1.488597 2.480966 2.530982 0.000000 5.031686 5.439481 6.058352 4.353909 4.416520 4.882563 4.192926 2.784392 2.485673 1.489767 1.532465 2.775739 0.000000 4.436082 4.243183 5.738599 2.911476 3.080061 4.332077 4.768905 3.724438 2.480976 1.488574 2.775144 1.538450 2.530988 0.000000 2.479391 2.473940 2.439055 6.542280 6.717076 7.908901 1.261360 6.389340 1.377454 4.295693 2.445537 2.560669 3.696801 3.767078 0.000000 6.539326 6.719054 7.908382 2.479401 2.473943 2.439055 6.389630 1.261361 4.295708 1.377445 3.697223 3.766706 2.445516 2.560696 5.666684 0.000000 1.424289 1.425917 1.386236 7.195695 7.153312 8.674723 2.439234 7.465174 2.494701 5.239122 3.866834 2.958891 4.921139 4.376377 1.559754 6.602277 0.000000 7.192548 7.155990 8.674837 1.424294 1.425926 1.386234 7.466022 2.439242 5.239265 2.494724 4.921562 4.375760 3.866858 2.959034 6.602664 1.559751 7.309884 0.000000 5.060861 4.631231 5.316306 4.780284 5.650053 6.028650 3.138441 4.377088 2.134764 2.777430 1.107110 3.074021 2.184640 2.957802 2.945346 3.851252 4.345468 4.937937 0.000000 4.590869 4.865494 4.823703 6.084093 6.420360 6.959139 2.399904 4.833462 2.112345 3.443043 1.102941 3.391209 2.177034 3.848606 2.531186 4.555127 4.057280 5.894156 1.778495 0.000000 2.769422 3.680016 4.608354 4.903709 4.175426 5.837703 4.200977 4.776668 2.139273 2.744783 3.057885 1.106284 2.937646 2.181077 3.065110 3.885475 3.301077 4.540293 3.840615 3.748573 0.000000 2.604546 2.304443 3.979469 4.818611 4.684263 6.358441 3.996272 5.725932 2.135286 3.421291 3.409373 1.100637 3.848777 2.154551 2.757472 4.632423 2.613504 4.973955 3.779405 4.225420 1.785051 0.000000 4.778741 5.650744 6.026621 5.061145 4.630625 5.315055 4.375301 3.136774 2.777396 2.134774 2.184634 2.959134 1.107112 3.074757 3.850171 2.944489 4.936922 4.344849 3.104798 2.505954 2.707494 4.051669 0.000000 6.082942 6.421261 6.958448 4.590781 4.865855 4.824328 4.832975 2.400774 3.443063 2.112437 2.177084 3.849056 1.102950 3.390906 4.554832 2.531667 5.893842 4.057621 2.506024 2.533694 4.028481 4.901062 1.778478 0.000000 4.903730 4.178975 5.839978 2.772348 3.680442 4.610383 4.777669 4.201561 2.744835 2.139247 2.936291 2.181114 3.057123 1.106291 3.886466 3.065834 4.542060 3.302692 2.705119 4.027073 3.097191 2.487375 3.840587 3.747219 0.000000 4.817290 4.686570 6.358990 2.604333 2.303041 3.978592 5.726225 3.995978 3.421273 2.135258 3.848330 2.154513 3.409727 1.100620 4.632678 2.757108 4.974410 2.612712 4.050257 4.900866 2.487299 2.452413 3.780787 4.225459 1.785033 0.000000 C8H8F6N2O2 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 0 270.0882191999999 AuxInfo=1/0/N:11,13,12,14,15,16,17,18,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(17,18)/CRV:5.3,6.3,17.1,18.1/rA:26FFFFFFO1O1NNCCCCC3C3CCHHHHHHHH/rB:;;;;;;;;;s9;s9;s10s11;s10s12;s7s9;s8s10;s1s2s3s15;s4s5s6s16;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9723902 0.1727813 0.1585104 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7750 NPrTT= 40872 LenC2= 6639 LenP2D= 22021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.51D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1167.01017189207 -1166.28678924505 0.723382647016 -1166.98356852125 -0.696779276198 -1167.43230106315 -0.448732541896 -1167.43932365501 -0.007022591867 -1167.44321108787 -0.003887432857 -1167.44362780577 -0.000416717899 -1167.44387835345 -0.000250547679 -1167.44388610365 -0.000007750204 -1167.44388827482 -0.000002171164 -1167.44386404860 0.000024226210 -1167.44386404494 0.000000003664 -1167.44386414932 -0.000000104379 -1167.44386445137 -0.000000302053 -1167.44386445716 -0.000000005791 -1167.44386445736 -0.000000000192 -1167.44386445739 -0.000000000038 -1167.44386445743 -0.000000000034 -1167.44386446 18 1.162534028486e+03 -5.667418676594e+03 1.880577606405e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201047. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.09D-14 1.23D-09 XBig12= 2.17D+02 8.40D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.09D-14 1.23D-09 XBig12= 1.39D+02 3.29D+00. 78 vectors produced by pass 2 Test12= 1.09D-14 1.23D-09 XBig12= 5.58D-01 9.00D-02. 78 vectors produced by pass 3 Test12= 1.09D-14 1.23D-09 XBig12= 5.39D-04 2.84D-03. 65 vectors produced by pass 4 Test12= 1.09D-14 1.23D-09 XBig12= 1.10D-07 4.37D-05. 14 vectors produced by pass 5 Test12= 1.09D-14 1.23D-09 XBig12= 1.18D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.23D-09 XBig12= 4.97D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.060 -0.009 101.214 -6.332 -0.018 76.567 240.174 -0.034 189.941 -21.963 -0.068 138.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1437.100S 2018-01-10T22:24:39.000+01:00 -24.33304 -24.33304 -24.33297 -24.33296 -24.33294 -24.33294 -18.78654 -18.78654 -14.08988 -14.08988 -10.18074 -10.18074 -10.05647 -10.05646 -9.99011 -9.99003 -9.98224 -9.98214 -1.21992 -1.21992 -1.14459 -1.14458 -1.13931 -1.13931 -1.00403 -1.00170 -0.92831 -0.89529 -0.76312 -0.74967 -0.71224 -0.68147 -0.65793 -0.62053 -0.59092 -0.56287 -0.56071 -0.54646 -0.54623 -0.54379 -0.53995 -0.51634 -0.50184 -0.48423 -0.44316 -0.43641 -0.43141 -0.42335 -0.42191 -0.41778 -0.41534 -0.41209 -0.40993 -0.40475 -0.39461 -0.39262 -0.38889 -0.38432 -0.38411 -0.37914 -0.37488 -0.37251 -0.37180 -0.37118 -0.36353 -0.35981 -0.26173 -0.25817 -0.25395 -0.25326 -0.09821 -0.09647 -0.00090 0.00031 0.01782 0.02324 0.03228 0.04759 0.05234 0.05585 0.06300 0.07261 0.07296 0.07947 0.09992 0.10227 0.10890 0.11108 0.13467 0.14078 0.16048 0.16703 0.16990 0.17572 0.19273 0.21552 0.21589 0.22432 0.23024 0.23513 0.24271 0.26114 0.28324 0.28511 0.30136 0.30185 0.31100 0.31171 0.33460 0.35867 0.36643 0.37642 0.37749 0.39075 0.39130 0.41961 0.43178 0.44907 0.45763 0.46657 0.51454 0.53259 0.55967 0.58210 0.59955 0.61920 0.66030 0.66608 0.69583 0.70625 0.70645 0.71971 0.75379 0.75495 0.75985 0.77645 0.78558 0.80381 0.80597 0.82902 0.83568 0.84126 0.88674 0.89644 0.91233 0.91932 0.93925 0.94097 0.96360 0.96742 0.97522 0.98236 1.00471 1.01797 1.04256 1.06041 1.07683 1.10342 1.10501 1.12418 1.12529 1.13319 1.14298 1.17969 1.18580 1.25750 1.26119 1.27163 1.47093 1.57213 1.63320 1.63354 1.74500 1.75097 1.86467 1.87694 2.14477 2.14805 22.22663 22.24543 22.41708 22.41710 22.44843 22.51843 22.56262 22.59679 31.44221 31.46011 41.50486 41.50545 52.86710 52.86836 52.92166 52.92483 53.02294 53.02403 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 F F F F F F O O N N C C C C C C C C H H H H H H H H -0.161783 -0.167971 -0.113417 -0.161782 -0.167986 -0.113413 -0.223018 -0.222996 -0.128022 -0.127997 -0.375175 -0.385646 -0.374886 -0.385990 0.189086 0.189108 0.305146 0.305075 0.252863 0.279925 0.256506 0.271558 0.252916 0.279834 0.256436 0.271629 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 F F F F F F O O N N C C C C C C C C -0.161783 -0.167971 -0.113417 -0.161782 -0.167986 -0.113413 -0.223018 -0.222996 -0.128022 -0.127997 0.157613 0.142417 0.157864 0.142076 0.189086 0.189108 0.305146 0.305075 0.00000 2.96424696e-04 -2.71554901e-01 3.08198018e-03 1.46059638e+02 -8.86684078e-03 1.01214271e+02 -6.33185938e+00 -1.75466875e-02 7.65668120e+01 -16.0069 -5.4596 -0.0009 -0.0006 0.0005 3.7724 11.9965 44.4737 56.5414 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 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 9.8756 44.4736 56.5410 74.2492 77.7275 94.7720 111.2204 153.6018 201.1665 208.7827 230.5685 249.0375 263.8569 286.2405 293.1965 339.5037 344.9043 359.0308 373.9399 409.3220 451.3699 456.5790 471.1118 498.7389 539.5762 575.1247 609.8169 619.1699 667.1969 674.0192 698.6439 699.2613 827.5944 849.4396 881.0039 974.3899 976.7167 980.3057 986.6237 1016.5984 1058.5805 1065.6449 1076.6728 1085.0505 1137.3774 1140.3386 1165.7507 1199.0719 1217.3967 1247.4703 1256.3767 1292.6753 1338.0661 1355.5909 1363.8912 1368.6242 1398.3596 1399.0233 1469.5779 1470.4583 1485.8966 1488.2228 1619.0627 1620.8607 2992.5570 3003.2617 3004.0800 3013.5237 3079.7589 3082.3571 3103.3921 3103.9622 7.8376 15.1749 10.2192 12.3808 10.7975 3.5745 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