Gaussian 09 GINC-KIMIK2024 CBGUSER 000277787 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 204.13729999999993 0 1 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2956.inp" -scrdir="/scratch/" chk=000277787.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 000277787 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 10 16 26 16 5 6 8 7 10 9 11 12 17 14 18 12 19 13 15 20 21 16 22 23 15 24 25 1.205 1.3729 0.9975 1.2091 1.436 1.4209 1.4322 1.3777 1.4917 1.4305 1.432 1.4219 1.098 1.3718 1.0917 1.3727 1.0904 1.5338 1.3715 1.0894 1.0897 1.4917 1.1139 1.1189 1.4258 1.0899 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 6 4 4 7 4 4 9 5 5 12 4 4 14 6 6 12 1 1 5 6 6 15 7 7 9 10 10 10 16 16 22 8 8 15 11 11 14 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 6 8 8 7 10 10 9 11 11 12 17 17 14 18 18 12 19 19 5 13 13 15 20 20 9 21 21 16 22 23 22 23 23 15 24 24 14 25 25 3 13 13 112.7791 118.4455 122.7818 118.7725 120.6363 119.6498 119.7062 119.6246 119.3623 121.0117 120.4783 120.9259 118.5939 120.6019 118.977 120.4032 120.5333 118.6616 120.8045 124.6677 120.007 115.2767 120.525 118.5811 120.8938 120.2543 118.6593 121.0864 112.7205 110.6231 108.5653 109.3602 110.1554 105.141 120.5628 120.7307 118.7055 120.1658 121.033 118.8003 120.1734 109.7048 130.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 9 9 5 5 17 17 4 4 18 18 6 6 19 19 1 1 1 5 5 5 6 6 20 20 10 10 22 22 23 23 8 8 24 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 15 3 13 7 10 7 10 9 11 9 11 14 18 14 18 12 17 12 17 1 13 1 13 12 19 12 19 15 20 15 20 9 21 9 21 15 24 15 24 7 21 7 21 16 22 23 16 22 23 14 25 14 25 2 3 2 3 2 3 11 25 11 25 -1.348 -179.9364 -1.8505 179.1624 178.3287 -0.6584 1.663 -178.7577 -178.5089 1.0704 178.9362 -2.5942 -0.884 177.5856 0.7354 -178.7601 179.7219 0.2265 55.2665 -122.1878 -123.7301 58.8156 -0.382 179.3324 -179.9542 -0.2398 -0.4522 179.6661 179.1211 -0.7606 0.5981 -179.4699 -179.8948 0.0372 0.0621 179.7133 -178.3855 1.2656 -0.7705 179.2992 179.5213 -0.409 87.9733 -149.235 -34.3501 -94.4444 28.3473 143.2322 -0.3789 179.9745 179.5 -0.1466 -135.5242 46.0713 100.9805 -77.424 -14.0994 167.4961 0.5815 -179.7641 -179.0766 0.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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= 6786 NPrTT= 35346 LenC2= 6191 LenP2D= 21169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.82D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00411 0.01254 0.01631 0.01712 0.01730 0.01879 0.01913 0.01954 0.01983 0.01996 0.02083 0.02098 0.02117 0.02150 0.02191 0.02207 0.02263 0.02324 0.03269 0.03981 0.05402 0.06129 0.09214 0.13172 0.15658 0.15831 0.15917 0.15994 0.16000 0.16002 0.16075 0.16265 0.20333 0.21978 0.22052 0.22627 0.23221 0.23792 0.24383 0.24636 0.25474 0.25567 0.26862 0.28136 0.31751 0.32134 0.33089 0.33901 0.34166 0.34780 0.34836 0.34840 0.34883 0.34945 0.35036 0.37193 0.38772 0.39614 0.40131 0.41182 0.42384 0.44224 0.46667 0.48204 0.48596 0.49356 0.50014 0.51462 0.71087 0.84386 0.99676 RFO step: Lambda=-3.65325834D-08. 1 2 0.00083699 0.00000047 0.00000020 0.00000006 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 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 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 2.38998 2.63928 1.88249 2.36845 2.76051 2.74840 2.71396 2.66847 2.82660 2.70697 2.71026 2.68650 2.06621 2.64476 2.06088 2.63592 2.07259 2.95822 2.63554 2.07220 2.06825 2.86970 2.08083 2.07895 2.69805 2.07069 2.06981 1.90957 2.06251 2.16914 2.05150 2.07934 2.13656 2.06727 2.09622 2.09502 2.09194 2.12847 2.09864 2.05551 2.11199 2.07072 2.10043 2.10814 2.07194 2.10310 2.16565 2.03736 2.07977 2.10936 2.06907 2.10475 2.09160 2.08523 2.10636 1.98270 1.93541 1.83756 1.89095 1.89589 1.92033 2.11466 2.08290 2.08563 2.08385 2.10378 2.09556 2.13195 1.93946 2.21177 -0.03593 3.10357 -0.00940 3.13872 3.14100 0.00593 0.01141 -3.13209 -3.13839 0.00130 3.13069 -0.02144 -0.00215 3.12890 -0.00071 -3.10543 3.13461 0.02990 0.12206 -2.98798 -3.01305 0.16009 -0.00325 3.13729 3.14025 -0.00240 -0.00021 3.14112 3.13948 -0.00238 0.00917 -3.12946 3.11476 -0.02388 0.00193 3.14146 -3.12894 0.01058 -0.00709 3.13152 3.13558 -0.00900 1.77310 -2.37554 -0.29918 -1.39775 0.73679 2.81316 -0.00008 -3.14145 -3.14141 0.00041 -1.49570 1.64369 2.62854 -0.51525 0.54279 -2.60100 -0.00078 3.14060 -3.14029 0.00108 0.00006 -0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00019 0.00000 0.00003 0.00000 0.00000 0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00022 -0.00003 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00008 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00015 0.00008 -0.00017 -0.00009 0.00004 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00007 0.00002 -0.00009 0.00010 0.00006 0.00003 0.00012 0.00006 0.00015 -0.00001 0.00003 -0.00003 0.00001 -0.00002 -0.00012 0.00001 -0.00009 -0.00002 -0.00007 -0.00010 -0.00015 -0.00023 -0.00007 -0.00014 0.00002 -0.00003 -0.00003 -0.00007 -0.00007 -0.00003 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00004 0.00000 -0.00004 0.00010 0.00006 0.00004 0.00003 0.00005 0.00003 0.00035 0.00024 0.00041 0.00020 0.00009 0.00026 0.00004 0.00001 0.00003 0.00000 0.00044 0.00041 0.00037 0.00034 0.00048 0.00044 -0.00003 0.00000 0.00001 0.00004 0.00006 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00015 -0.00001 0.00000 0.00000 0.00012 0.00002 0.00000 0.00001 0.00000 0.00000 0.00012 -0.00001 0.00004 -0.00003 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00012 -0.00006 0.00004 -0.00005 -0.00003 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00016 0.00013 -0.00006 -0.00005 -0.00016 -0.00015 -0.00004 -0.00009 0.00005 0.00000 0.00008 0.00034 -0.00003 0.00024 0.00013 0.00004 0.00012 0.00003 -0.00076 -0.00106 -0.00075 -0.00104 0.00008 0.00002 0.00013 0.00007 0.00005 0.00001 -0.00001 -0.00004 -0.00010 -0.00008 -0.00001 0.00001 0.00000 0.00008 -0.00027 -0.00018 -0.00001 -0.00003 0.00005 0.00003 0.00045 0.00043 0.00039 0.00072 0.00071 0.00066 -0.00007 -0.00003 -0.00004 0.00000 0.00017 0.00015 0.00020 0.00017 0.00028 0.00025 0.00005 0.00001 -0.00003 -0.00007 0.00014 -0.00025 -0.00001 0.00002 0.00004 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00003 -0.00001 -0.00037 -0.00004 -0.00001 0.00000 0.00017 0.00002 0.00000 0.00002 0.00000 0.00000 0.00013 -0.00002 0.00006 -0.00004 -0.00001 0.00009 -0.00008 0.00002 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00005 0.00003 0.00000 0.00002 -0.00002 -0.00009 0.00002 0.00008 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00012 0.00010 0.00012 -0.00021 -0.00011 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00002 -0.00005 0.00026 0.00020 -0.00003 0.00007 -0.00010 0.00000 -0.00005 -0.00006 0.00002 0.00001 0.00005 0.00022 -0.00002 0.00015 0.00011 -0.00003 0.00002 -0.00012 -0.00099 -0.00113 -0.00089 -0.00103 0.00005 -0.00001 0.00006 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00012 -0.00008 0.00002 0.00005 0.00000 0.00005 -0.00017 -0.00012 0.00003 0.00000 0.00009 0.00006 0.00080 0.00067 0.00079 0.00092 0.00080 0.00092 -0.00003 -0.00002 -0.00001 0.00000 0.00061 0.00055 0.00057 0.00051 0.00076 0.00069 0.00002 0.00001 -0.00002 -0.00003 2.39012 2.63903 1.88249 2.36847 2.76055 2.74839 2.71400 2.66847 2.82660 2.70697 2.71029 2.68649 2.06621 2.64472 2.06087 2.63590 2.07258 2.95785 2.63551 2.07219 2.06825 2.86987 2.08085 2.07895 2.69807 2.07069 2.06980 1.90969 2.06249 2.16920 2.05146 2.07933 2.13665 2.06719 2.09624 2.09504 2.09190 2.12850 2.09861 2.05552 2.11201 2.07067 2.10046 2.10814 2.07196 2.10309 2.16556 2.03738 2.07985 2.10937 2.06906 2.10476 2.09159 2.08524 2.10635 1.98282 1.93550 1.83768 1.89074 1.89578 1.92033 2.11466 2.08291 2.08561 2.08383 2.10379 2.09556 2.13201 1.93944 2.21173 -0.03568 3.10377 -0.00943 3.13879 3.14090 0.00593 0.01136 -3.13215 -3.13837 0.00131 3.13074 -0.02122 -0.00217 3.12905 -0.00060 -3.10545 3.13463 0.02978 0.12107 -2.98911 -3.01394 0.15906 -0.00320 3.13728 3.14031 -0.00240 -0.00020 3.14111 3.13948 -0.00239 0.00906 -3.12955 3.11478 -0.02383 0.00194 3.14150 -3.12911 0.01046 -0.00705 3.13152 3.13567 -0.00894 1.77389 -2.37487 -0.29839 -1.39683 0.73759 2.81408 -0.00011 -3.14147 -3.14142 0.00041 -1.49509 1.64424 2.62911 -0.51475 0.54355 -2.60031 -0.00076 3.14061 -3.14032 0.00105 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000013 0.003947 0.000837 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.611251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 13 14 14 15 10 16 26 16 5 6 8 7 10 9 11 12 17 14 18 12 19 13 15 20 21 16 22 23 15 24 25 1.2647 1.3966 0.9962 1.2533 1.4608 1.4544 1.4362 1.4121 1.4958 1.4325 1.4342 1.4216 1.0934 1.3995 1.0906 1.3949 1.0968 1.5654 1.3947 1.0966 1.0945 1.5186 1.1011 1.1001 1.4277 1.0958 1.0953 -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 = -0.0001|-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 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 16 5 5 6 4 4 7 4 4 9 5 5 12 4 4 14 6 6 12 1 1 5 6 6 15 7 7 9 10 10 10 16 16 22 8 8 15 11 11 14 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 26 6 8 8 7 10 10 9 11 11 12 17 17 14 18 18 12 19 19 5 13 13 15 20 20 9 21 21 16 22 23 22 23 23 15 24 24 14 25 25 3 13 13 109.4101 118.1734 124.2826 117.5422 119.1375 122.4156 118.4458 120.1046 120.0359 119.8594 121.9525 120.2431 117.7721 121.0079 118.6438 120.3456 120.7878 118.7133 120.4989 124.0826 116.7324 119.1619 120.8574 118.5492 120.5934 119.8397 119.4746 120.6855 113.6004 110.8906 105.2844 108.3436 108.6266 110.027 121.1608 119.3411 119.498 119.3956 120.5376 120.0668 122.1517 111.1229 126.7252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 6 6 8 8 5 5 8 8 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 9 9 5 5 17 17 4 4 18 18 6 6 19 19 1 1 1 5 5 5 6 6 20 20 10 10 22 22 23 23 8 8 24 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 16 16 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 12 12 12 12 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 15 15 15 3 13 7 10 7 10 9 11 9 11 14 18 14 18 12 17 12 17 1 13 1 13 12 19 12 19 15 20 15 20 9 21 9 21 15 24 15 24 7 21 7 21 16 22 23 16 22 23 14 25 14 25 2 3 2 3 2 3 11 25 11 -2.0589 177.8217 -0.5384 179.8354 179.966 0.3398 0.6537 -179.4556 -179.8164 0.0743 179.3752 -1.2286 -0.1233 179.2729 -0.0409 -177.928 179.6002 1.7131 6.9936 -171.1989 -172.6351 9.1724 -0.1863 179.7533 179.9228 -0.1376 -0.0123 179.9729 179.8787 -0.1361 0.5256 -179.3051 178.4626 -1.3681 0.1108 179.9921 -179.2751 0.6062 -0.4059 179.4227 179.6555 -0.5158 101.591 -136.1086 -17.1418 -80.0851 42.2152 161.182 -0.0045 -179.9918 -179.9893 0.0234 -85.6973 94.1766 150.6043 -29.5218 31.0996 -149.0264 -0.0445 179.9429 -179.9256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.13729999999993 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.001144 0.000000 3.754797 2.239491 0.000000 3.077015 5.934471 4.964466 0.000000 2.392077 4.661643 3.532453 1.436033 0.000000 4.436146 7.045634 5.798577 1.420917 2.454598 0.000000 3.451070 4.791537 3.114067 2.444707 1.377698 2.815905 0.000000 3.066641 6.384681 5.842637 1.432229 2.518067 2.455481 3.767949 0.000000 5.091183 7.108946 5.518435 2.464704 2.812341 1.430481 2.423421 3.765792 0.000000 1.205013 3.573336 3.039385 2.531139 1.491675 3.821954 2.481923 2.950905 4.303919 0.000000 5.445990 8.319237 7.200289 2.462759 3.766013 1.432034 4.247903 2.812574 2.491550 4.993667 0.000000 4.703285 6.128142 4.336461 2.830752 2.430451 2.434291 1.421908 4.262260 1.372700 3.796130 3.744153 0.000000 2.377610 2.343302 2.451678 3.672515 2.555634 4.843725 3.105101 4.102297 5.143428 1.533750 6.041682 4.443098 0.000000 4.369443 7.722791 7.183201 2.435893 3.762921 2.815324 4.880475 1.371820 4.245650 4.322497 2.424708 5.077109 5.424153 0.000000 5.421252 8.606922 7.785094 2.825938 4.261233 2.434495 5.079179 2.429820 3.742610 5.189781 1.371479 4.868598 6.277433 1.425824 0.000000 3.199758 1.372888 1.209080 4.745317 3.397854 5.778657 3.424239 5.384005 5.769138 2.518918 7.101901 4.768705 1.491713 6.736981 7.502162 0.000000 3.656883 4.130446 2.178481 3.448185 2.158356 3.913593 1.097998 4.671791 3.403846 2.704431 5.345619 2.172981 2.953789 5.870008 6.157272 2.778567 0.000000 2.400969 5.838507 5.618049 2.181318 2.750676 3.440441 4.119921 1.091727 4.641057 2.584844 3.903980 4.903375 3.679945 2.142343 3.424041 4.999491 4.845358 0.000000 6.164440 8.124493 6.460839 3.443596 3.902730 2.175231 3.419922 4.628313 1.090433 5.394336 2.704858 2.146261 6.200333 4.868126 4.070872 6.782986 4.309898 5.581872 0.000000 6.457576 9.185108 7.926010 3.440961 4.627124 2.174899 4.867870 3.901923 2.703698 5.950775 1.089401 4.071065 6.949928 3.421480 2.145232 7.930195 5.943735 4.993277 2.458448 0.000000 5.573214 6.512609 4.535832 3.920099 3.403223 3.431529 2.166938 5.351692 2.148617 4.648220 4.637029 1.089733 5.122623 6.144869 5.845884 5.181650 2.470057 5.973040 2.493794 4.782841 0.000000 3.231088 2.948387 2.916382 3.600343 2.645791 4.585210 3.048741 4.141558 4.816797 2.190157 5.744473 4.186106 1.113940 5.357018 6.060657 2.137238 3.027950 3.924956 5.808706 6.582087 4.841005 0.000000 2.568961 2.369968 3.303066 4.300079 3.409112 5.576932 4.164082 4.381908 6.063546 2.167292 6.639832 5.484660 1.118917 5.639868 6.665527 2.151144 4.063682 3.729664 7.125032 7.610608 6.213844 1.773119 0.000000 4.829863 8.257098 7.944878 3.430921 4.658126 3.904890 5.861481 2.144225 5.335178 4.972402 3.398228 6.146479 6.022410 1.089864 2.171067 7.390327 6.804725 2.481341 5.936378 4.306033 7.220469 6.016355 6.054731 0.000000 6.418623 9.653068 8.872612 3.914571 5.350044 3.430928 6.146103 3.401796 4.634695 6.247011 2.146322 5.845146 7.318093 2.171372 1.088970 8.572264 7.230472 4.304899 4.781669 2.492229 6.774739 7.076723 7.649492 2.473933 0.000000 4.763388 0.997483 2.370240 6.715150 5.373231 7.762195 5.312497 7.256100 7.691297 4.368740 9.085543 6.600351 3.243162 8.609529 9.450051 1.985000 4.497057 6.738155 8.673031 9.911672 6.847539 3.804599 3.362045 9.175755 10.511145 0.000000 1.1583811 0.3255942 0.2662427 -9.93079 -9.92509 -9.92102 -9.92041 -9.91247 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170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81864 -18.78082 -18.77612 -10.05539 -10.00715 -9.93079 -9.92509 -9.92102 -9.92041 -9.91247 -9.91034 -9.90926 -9.90911 -9.90867 -9.90836 -9.90632 -1.05090 -1.00374 -0.96250 -0.81144 -0.76278 -0.73669 -0.71393 -0.68227 -0.66871 -0.60478 -0.57654 -0.56352 -0.55958 -0.50401 -0.47970 -0.46774 -0.46344 -0.45424 -0.43963 -0.42766 -0.41049 -0.40442 -0.39144 -0.38733 -0.38246 -0.36806 -0.36036 -0.35863 -0.35090 -0.34233 -0.33429 -0.30616 -0.30241 -0.30053 -0.29233 -0.26413 -0.25011 -0.23166 -0.21837 -0.20568 -0.09255 -0.06460 -0.05584 -0.04617 -0.00860 0.03003 0.04732 0.09113 0.10476 0.10764 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-0.00960 -0.01510 0.00115 -0.00988 -0.00200 0.00334 0.00005 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13247 0.85917 0.97653 0.85303 1.25931 1.04860 1.09242 0.39932 0.28555 0.23625 1.13233 0.85940 0.95368 0.87400 0.99165 1.21630 1.25361 0.19364 0.42993 0.50378 1.13244 0.85923 0.97337 0.82962 1.31106 1.07322 1.03080 0.45121 0.19975 0.35521 1.17431 0.81372 0.75301 0.47122 0.91086 0.92359 0.78747 -0.11163 -0.08415 0.18849 1.17428 0.81379 0.75459 0.39948 0.90375 0.92750 0.80547 -0.14956 -0.07916 0.21633 1.17432 0.81377 0.75585 0.43361 0.92266 0.91918 0.78127 -0.21472 -0.16084 0.18318 1.17435 0.81397 0.75181 0.57998 0.96381 0.91909 0.74781 0.18863 0.03365 0.22378 1.17434 0.81395 0.75275 0.54330 0.95023 0.91254 0.77072 0.11512 0.11146 0.22370 1.17436 0.81396 0.75508 0.54989 0.94714 0.91642 0.76122 0.18996 0.10815 0.23543 1.17455 0.81369 0.79097 0.37176 0.88404 0.77722 0.83185 0.10245 0.15196 0.04708 1.17435 0.81397 0.75362 0.53765 0.91981 0.93713 0.77257 0.11708 0.15978 0.24274 1.17436 0.81409 0.75322 0.52270 0.92428 0.93936 0.76393 -0.03020 0.15952 0.23588 1.17418 0.81412 0.72799 0.68165 0.88858 0.92149 0.91193 0.10947 0.19621 0.16582 1.17438 0.81408 0.75457 0.52531 0.92322 0.93441 0.76473 -0.02299 0.15597 0.23384 1.17438 0.81411 0.75466 0.52443 0.93586 0.92271 0.76475 0.13525 -0.00693 0.22325 1.17459 0.81394 0.81297 0.18610 0.85211 0.87479 0.74023 0.07003 0.09146 0.15868 0.50676 0.19524 0.51613 0.22368 0.51831 0.23738 0.51886 0.23839 0.51808 0.24460 0.49902 0.22919 0.49574 0.22341 0.51841 0.24752 0.51898 0.24722 0.46959 0.15063 -0.3936 0.3470 2.6505 2.7020 -72.6768 -87.9593 -97.9666 0.9599 2.9308 -0.2210 13.5241 -1.7583 -11.7657 0.9599 2.9308 -0.2210 58.0947 8.2183 -9.8814 -28.2818 9.5886 7.8957 11.1958 8.4962 0.7175 -7.1793 -2900.2614 -1007.1265 -255.7516 4.3988 -46.6497 -100.0844 -68.0873 -29.3226 -106.1728 -822.2203 -712.7959 -245.6445 1.7921 -4.5464 -29.5408 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 0 204.13729999999993 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559961 0.000000 4.392481 2.320457 0.000000 2.996553 5.531239 5.135676 0.000000 2.440710 4.307041 3.754632 1.460800 0.000000 4.440748 6.657407 5.862738 1.454389 2.501075 0.000000 3.673736 4.538340 3.228828 2.477240 1.412095 2.835478 0.000000 2.856517 5.997367 6.105278 1.436168 2.561242 2.471742 3.821310 0.000000 5.205236 6.767791 5.495038 2.501431 2.863036 1.432467 2.437230 3.789698 0.000000 1.264723 3.238796 3.414161 2.591112 1.495771 3.895412 2.498703 3.072525 4.357204 0.000000 5.399381 7.912090 7.256621 2.502071 3.819465 1.434208 4.269565 2.836538 2.480852 5.091515 0.000000 4.906806 5.844678 4.294391 2.876565 2.477870 2.458277 1.421634 4.310674 1.394871 3.825465 3.761162 0.000000 2.414792 2.405272 2.480556 3.996602 2.640043 5.133587 2.941259 4.625308 5.257379 1.565423 6.444541 4.356071 0.000000 4.184626 7.342518 7.420714 2.468241 3.830360 2.831098 4.943514 1.399545 4.263483 4.471543 2.436863 5.128205 6.021549 0.000000 5.307024 8.213114 7.935239 2.878187 4.337542 2.460472 5.136757 2.462739 3.761199 5.328706 1.394669 4.918107 6.820881 1.427745 0.000000 3.371077 1.396647 1.253330 4.761808 3.382261 5.756260 3.332805 5.500545 5.684389 2.580716 7.106161 4.637739 1.518578 6.872195 7.586716 0.000000 3.959338 3.986337 2.340673 3.475602 2.178261 3.928049 1.093391 4.729064 3.410515 2.701034 5.361910 2.159888 2.515615 5.937233 6.213269 2.648212 0.000000 2.097346 5.482088 5.976088 2.180256 2.793076 3.460042 4.190050 1.090571 4.673639 2.726489 3.927039 4.963323 4.243974 2.165708 3.451125 5.178862 4.926862 0.000000 6.286503 7.786132 6.384441 3.486965 3.959781 2.182759 3.437151 4.653170 1.096767 5.453906 2.688260 2.168278 6.318562 4.878792 4.079400 6.685186 4.318299 5.614513 0.000000 6.444015 8.778154 7.920182 3.486345 4.682026 2.182343 4.880852 3.933012 2.685994 6.043227 1.096560 4.077318 7.314145 3.439181 2.168925 7.904019 5.947985 5.023528 2.425776 0.000000 5.835040 6.293389 4.423750 3.970853 3.457863 3.454655 2.179467 5.405095 2.168343 4.678099 4.647154 1.094473 4.930112 6.195652 5.889789 5.020594 2.469779 6.042165 2.510058 4.776329 0.000000 3.224066 3.282051 2.666521 4.211173 2.827296 5.157996 2.749554 5.026408 5.076321 2.211866 6.513116 4.055754 1.101130 6.379671 7.033826 2.138006 2.170159 4.801803 6.078740 7.294849 4.491420 0.000000 2.447151 2.467911 3.279207 4.693409 3.483522 5.951695 3.987582 5.053048 6.222951 2.137476 7.180651 5.400983 1.100132 6.434649 7.391303 2.140928 3.602209 4.459860 7.298798 8.112313 6.004195 1.803466 0.000000 4.580695 7.871566 8.210227 3.455704 4.716661 3.926856 5.924737 2.159246 5.359222 5.117251 3.425800 6.200648 6.665337 1.095762 2.186280 7.550828 6.873502 2.487509 5.955520 4.341950 7.275554 7.105659 6.932486 0.000000 6.303603 9.261463 9.014706 3.973380 5.432830 3.456534 6.204025 3.449199 4.646225 6.399759 2.167280 5.889264 7.903614 2.192050 1.095294 8.669716 7.286902 4.348506 4.776833 2.509278 6.809082 8.117602 8.445121 2.516050 0.000000 4.435506 0.996173 2.398030 6.172009 4.967769 7.193367 5.036605 6.701533 7.198041 4.071934 8.447681 6.233482 3.274857 8.008848 8.809240 1.966652 4.423488 6.249419 8.160784 9.259069 6.573222 4.047685 3.438087 8.560141 9.845842 0.000000 1.0725208 0.3310605 0.2654643 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= 175 175 175 175 175 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 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= 6786 NPrTT= 35346 LenC2= 6189 LenP2D= 21098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.90D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 175 175 175 175 175 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.832058247232 -725.801076619282 0.030981627949 -726.040187809700 -0.239111190418 -726.011161050278 0.029026759422 -726.114840904883 -0.103679854605 -726.130138506353 -0.015297601470 -726.130929068964 -0.000790562611 -726.131067165083 -0.000138096119 -726.131073554263 -0.000006389180 -726.131070434592 0.000003119671 -726.131070069681 0.000000364911 -726.131070695954 -0.000000626274 -726.131070733580 -0.000000037626 -726.131070752184 -0.000000018604 -726.131070753191 -0.000000001007 -726.131070753232 -0.000000000041 -726.131070753267 -0.000000000035 -726.131070753 17 7.235365800207e+02 -3.706185184422e+03 1.250989220027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54870715e-01 1.36513590e-01 1.04280155e+00 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.003814695 -0.046143443 -0.066093795 0.023211557 -0.019592424 0.004913799 -0.010777496 0.065223695 -0.019646346 0.006954689 -0.009221137 -0.005430323 -0.004521194 -0.011601420 -0.006221389 -0.012717466 0.009729687 0.003670774 0.008946886 0.019004033 0.006295872 0.017761790 0.002184930 -0.001485515 -0.015387699 -0.004701514 0.001153884 -0.003966264 0.040241737 0.058833884 0.003195184 0.015478845 0.003033855 0.012994501 0.008443914 -0.000712650 -0.005103242 -0.019612114 0.016474378 -0.015004491 -0.008192942 0.000489290 -0.006141028 -0.015507700 -0.002741900 0.013459393 -0.042095952 0.015515006 -0.001509457 -0.002660867 0.000055255 -0.000040891 -0.001485830 -0.000102696 -0.003270501 0.002393745 0.001030643 -0.003571497 0.003022973 0.001129652 -0.000103555 0.003692363 0.000446146 0.001256211 0.003650944 -0.005704652 -0.000287871 0.010661935 -0.004210557 0.000233303 -0.003824233 -0.000925140 -0.004527355 -0.000658110 0.000376265 -0.004898202 0.001568884 -0.000143739 0.066093795 0.017270026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.150393210858 -726.150420206373 -0.000026995515 -726.150419218844 0.000000987529 -726.150420489128 -0.000001270284 -726.150420495385 -0.000000006257 -726.150420507918 -0.000000012533 -726.150420508009 -0.000000000091 -726.150420508067 -0.000000000058 -726.150420508074 -0.000000000007 -726.150420508 9 7.226557162725e+02 -3.684169237729e+03 1.240579623602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.821638 -18.779000 -18.765063 -10.053175 -10.006516 -9.934790 -9.933350 -9.930169 -9.930165 -9.927084 -9.924792 -9.920896 -9.916780 -9.915810 -9.914347 -9.904602 -1.028957 -0.961646 -0.948100 -0.807199 -0.760764 -0.729226 -0.710410 -0.683654 -0.666393 -0.598729 -0.577602 -0.561736 -0.557900 -0.508452 -0.472601 -0.468713 -0.454923 -0.448883 -0.432697 -0.423373 -0.411505 -0.398012 -0.388411 -0.383784 -0.370995 -0.366659 -0.358493 -0.354270 -0.349304 -0.340167 -0.333360 -0.309242 -0.306208 -0.302745 -0.286588 -0.265072 -0.246247 -0.235109 -0.210970 -0.210231 -0.114720 -0.067203 -0.054236 -0.051194 -0.003762 0.030020 0.042581 0.093262 0.097656 0.102108 0.116185 0.119432 0.127708 0.130951 0.133059 0.143556 0.155918 0.160348 0.173332 0.184603 0.186972 0.198492 0.207724 0.216363 0.232730 0.237298 0.241074 0.248350 0.256442 0.276116 0.285404 0.288761 0.290926 0.312482 0.317360 0.326609 0.328097 0.335289 0.348841 0.352019 0.356342 0.361463 0.368195 0.376812 0.380608 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2.864206 2.878503 2.912507 2.926701 2.898782 2.947653 2.849308 2.976566 2.871346 2.819654 2.805407 2.726114 2.889977 2.740015 2.795379 3.082951 2.887371 2.727560 2.884905 2.857974 2.986363 2.948551 4.777071 5.093281 5.049292 57.412808 57.400374 57.406257 57.409280 57.399826 57.410132 57.401095 57.391233 57.401496 57.401842 57.398005 57.390165 57.376084 105.854499 105.844416 105.843814 7.226557162725D+02 PT2775.300S 2018-03-26T03:34:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.142634 -0.408325 -0.215919 0.173104 0.233540 0.391707 -0.396871 -0.368111 -0.451618 0.054423 -0.428682 -0.257146 -0.591434 -0.257520 -0.242470 0.225099 0.297992 0.260188 0.244315 0.242753 0.237319 0.271782 0.280856 0.234077 0.233801 0.379775 0.00000 -9.93479 -9.93335 -9.93017 -9.93016 -9.92708 -9.92479 -9.92090 -9.91678 -9.91581 -9.91435 -9.90460 -1.02896 -0.96165 -0.94810 -0.80720 -0.76076 -0.72923 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82164 -18.77900 -18.76506 -10.05318 -10.00652 -9.93479 -9.93335 -9.93017 -9.93016 -9.92708 -9.92479 -9.92090 -9.91678 -9.91581 -9.91435 -9.90460 -1.02896 -0.96165 -0.94810 -0.80720 -0.76076 -0.72923 -0.71041 -0.68365 -0.66639 -0.59873 -0.57760 -0.56174 -0.55790 -0.50845 -0.47260 -0.46871 -0.45492 -0.44888 -0.43270 -0.42337 -0.41150 -0.39801 -0.38841 -0.38378 -0.37100 -0.36666 -0.35849 -0.35427 -0.34930 -0.34017 -0.33336 -0.30924 -0.30621 -0.30275 -0.28659 -0.26507 -0.24625 -0.23511 -0.21097 -0.21023 -0.11472 -0.06720 -0.05424 -0.05119 -0.00376 0.03002 0.04258 0.09326 0.09766 0.10211 0.11618 0.11943 0.12771 0.13095 0.13306 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85913 0.97618 0.87304 1.32199 1.05319 0.98985 0.43994 0.22484 0.34821 1.13239 0.85935 0.95869 0.88261 1.14796 1.19109 1.10075 0.38399 0.41122 0.32386 1.13254 0.85916 0.97730 0.85107 1.14426 1.04894 1.18079 0.41424 0.21036 0.42078 1.17437 0.81375 0.75152 0.49363 0.89796 0.91752 0.77669 -0.12516 -0.08701 0.18957 1.17434 0.81382 0.74844 0.48670 0.89114 0.90760 0.80447 -0.12616 -0.10899 0.22038 1.17436 0.81381 0.75504 0.45192 0.91644 0.90968 0.78001 -0.21269 -0.17909 0.19240 1.17440 0.81392 0.75641 0.59399 0.95490 0.91394 0.73523 0.15067 0.02353 0.22477 1.17438 0.81396 0.75380 0.57320 0.94621 0.92114 0.74752 0.09458 0.13200 0.21476 1.17442 0.81395 0.75833 0.56530 0.93948 0.91796 0.74166 0.19670 0.09827 0.22805 1.17466 0.81373 0.78922 0.38582 0.89125 0.84580 0.70775 0.03591 0.07849 0.14682 1.17438 0.81400 0.75325 0.55653 0.91241 0.93179 0.76818 0.10785 0.17066 0.23814 1.17437 0.81410 0.75176 0.54176 0.91235 0.93552 0.77100 -0.00789 0.16149 0.23449 1.17421 0.81409 0.72661 0.70840 0.87499 0.94333 0.88953 0.13090 0.19204 0.15613 1.17442 0.81409 0.75609 0.53839 0.91461 0.92985 0.75548 -0.01651 0.14066 0.23716 1.17441 0.81413 0.75482 0.53632 0.93233 0.91199 0.76241 0.13537 -0.01041 0.23089 1.17469 0.81395 0.81072 0.23642 0.76958 0.85467 0.79311 0.13289 0.07696 0.12538 0.51272 0.21011 0.50714 0.18464 0.51522 0.24038 0.51578 0.24391 0.51512 0.24658 0.50614 0.23954 0.50275 0.22038 0.51551 0.25265 0.51569 0.25206 0.47283 0.14601 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 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.218917 -0.391921 -0.239456 0.197178 0.188257 0.398128 -0.341770 -0.371554 -0.434107 0.130539 -0.427196 -0.288942 -0.610218 -0.244230 -0.242249 0.211623 0.277166 0.308217 0.244400 0.240314 0.238295 0.254324 0.276862 0.231843 0.232250 0.381162 0.00000 -5.43939948e-01 6.40588519e-01 1.90983512e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3826 1.6282 0.4854 2.1905 -76.1660 -94.3401 -90.4504 -0.3840 0.4204 1.2273 10.8195 -7.3546 -3.4649 -0.3840 0.4204 1.2273 10.0379 32.4748 -37.9438 -42.9152 3.8591 -41.6221 34.9824 7.7587 -7.6851 -14.0984 -3235.1573 -1124.1903 -273.3764 -111.5043 -165.0763 -120.4679 -63.6915 -100.6728 -111.7742 -850.1305 -615.4723 -244.6926 -38.9321 -2.9999 -36.4145 0 -726.1504205 8.19E-9 2.495E-5 8.0440312,-5.4679874,-2.5760438,-0.285477,0.3125912,0.9124446 C01 [X(C13H10O3)] -0.5439399 0.6405885 0.1909835 @ -0.000018495 -0.000061230 -0.000018490 -0.000041234 0.000029276 0.000038804 -0.000010194 -0.000012047 0.000004246 0.000002913 -0.000003451 -0.000003546 -0.000015692 0.000018079 0.000011017 0.000012432 0.000000047 -0.000000020 0.000007589 -0.000018417 -0.000011013 -0.000024709 -0.000004788 -0.000018083 0.000009378 0.000004955 0.000002410 0.000089246 0.000079370 0.000055599 -0.000010444 -0.000008806 -0.000009611 -0.000014185 0.000000313 0.000000046 -0.000095591 -0.000052898 -0.000029824 0.000020263 -0.000000407 -0.000000350 -0.000005129 0.000019575 -0.000001566 0.000063555 0.000001530 -0.000029601 0.000009189 -0.000006344 0.000004473 -0.000006799 0.000002226 0.000003528 0.000005645 0.000001896 -0.000003107 0.000003089 0.000002841 -0.000004248 0.000001599 -0.000000148 0.000000779 0.000006736 0.000007752 0.000004279 0.000008272 -0.000000008 0.000003161 -0.000003119 0.000005540 -0.000005660 0.000001949 0.000004724 -0.000006323 0.000003735 -0.000009581 0.000013100 204.13729999999993 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000277787 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 204.13729999999993 0 1 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3775.inp" -scrdir="/scratch/" chk=000277787-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 000277787 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000140 0.000037 0.124075 0.033891 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.387065e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 994.7834573145 180 424 180 56 56 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 0 204.13729999999993 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.559961 0.000000 4.392481 2.320457 0.000000 2.996552 5.531239 5.135677 0.000000 2.440711 4.307042 3.754633 1.460799 0.000000 4.440748 6.657406 5.862738 1.454389 2.501074 0.000000 3.673736 4.538340 3.228828 2.477240 1.412094 2.835477 0.000000 2.856517 5.997367 6.105278 1.436167 2.561242 2.471741 3.821309 0.000000 5.205236 6.767791 5.495038 2.501431 2.863036 1.432466 2.437230 3.789698 0.000000 1.264723 3.238795 3.414161 2.591112 1.495772 3.895412 2.498702 3.072525 4.357204 0.000000 5.399381 7.912090 7.256622 2.502072 3.819465 1.434209 4.269566 2.836538 2.480852 5.091516 0.000000 4.906806 5.844679 4.294391 2.876565 2.477870 2.458277 1.421635 4.310673 1.394871 3.825465 3.761162 0.000000 2.414793 2.405272 2.480556 3.996602 2.640044 5.133587 2.941259 4.625308 5.257379 1.565424 6.444542 4.356071 0.000000 4.184626 7.342518 7.420715 2.468241 3.830360 2.831099 4.943514 1.399545 4.263484 4.471544 2.436863 5.128205 6.021550 0.000000 5.307023 8.213113 7.935239 2.878186 4.337541 2.460472 5.136756 2.462738 3.761199 5.328706 1.394669 4.918107 6.820881 1.427745 0.000000 3.371077 1.396647 1.253331 4.761808 3.382261 5.756259 3.332805 5.500544 5.684390 2.580716 7.106162 4.637739 1.518578 6.872195 7.586716 0.000000 3.959338 3.986337 2.340673 3.475602 2.178261 3.928049 1.093391 4.729063 3.410515 2.701034 5.361910 2.159888 2.515614 5.937234 6.213268 2.648212 0.000000 2.097346 5.482089 5.976089 2.180256 2.793076 3.460042 4.190050 1.090571 4.673640 2.726490 3.927039 4.963324 4.243975 2.165708 3.451124 5.178862 4.926862 0.000000 6.286503 7.786132 6.384442 3.486965 3.959781 2.182759 3.437151 4.653169 1.096767 5.453906 2.688260 2.168278 6.318562 4.878793 4.079400 6.685187 4.318299 5.614513 0.000000 6.444015 8.778154 7.920182 3.486346 4.682026 2.182343 4.880852 3.933012 2.685994 6.043227 1.096560 4.077318 7.314145 3.439182 2.168926 7.904019 5.947984 5.023529 2.425775 0.000000 5.835040 6.293390 4.423750 3.970853 3.457862 3.454654 2.179467 5.405094 2.168342 4.678099 4.647154 1.094472 4.930111 6.195652 5.889788 5.020594 2.469779 6.042165 2.510058 4.776328 0.000000 3.224066 3.282051 2.666521 4.211173 2.827297 5.157996 2.749554 5.026408 5.076321 2.211866 6.513116 4.055755 1.101130 6.379671 7.033826 2.138006 2.170159 4.801803 6.078740 7.294849 4.491421 0.000000 2.447151 2.467911 3.279207 4.693409 3.483522 5.951695 3.987581 5.053048 6.222950 2.137476 7.180652 5.400983 1.100132 6.434650 7.391303 2.140928 3.602209 4.459861 7.298798 8.112313 6.004195 1.803466 0.000000 4.580695 7.871566 8.210228 3.455704 4.716661 3.926857 5.924737 2.159246 5.359222 5.117251 3.425800 6.200648 6.665337 1.095762 2.186279 7.550828 6.873502 2.487508 5.955520 4.341950 7.275554 7.105659 6.932486 0.000000 6.303604 9.261464 9.014707 3.973380 5.432830 3.456535 6.204025 3.449199 4.646225 6.399760 2.167280 5.889264 7.903615 2.192050 1.095294 8.669716 7.286903 4.348506 4.776833 2.509278 6.809082 8.117602 8.445121 2.516051 0.000000 4.435506 0.996173 2.398030 6.172008 4.967770 7.193366 5.036605 6.701533 7.198041 4.071933 8.447681 6.233482 3.274856 8.008848 8.809239 1.966651 4.423488 6.249419 8.160783 9.259069 6.573222 4.047684 3.438087 8.560141 9.845843 0.000000 C13H10O3 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 0 204.13729999999993 AuxInfo=1/0/N:15,14,12,11,9,8,7,13,6,4,5,10,16,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.1,16.1/rA:26O1OO1C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;s4;s4;s5;s4;s6;s1s5;s6;s7s9;s10;s8;s11s14;s2s3s13;s7;s8;s9;s11;s12;s13;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0725208 0.3310605 0.2654643 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= 6786 NPrTT= 35346 LenC2= 6189 LenP2D= 21098. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 3.90D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -725.853213981255 -725.940426378408 -0.087212397154 -726.018848298071 -0.078421919663 -725.534990413120 0.483857884951 -726.112831623396 -0.577841210276 -726.148623767067 -0.035792143671 -726.150219719553 -0.001595952486 -726.150379933213 -0.000160213660 -726.150414961971 -0.000035028758 -726.150419629005 -0.000004667034 -726.150381310112 0.000038318893 -726.150381392868 -0.000000082756 -726.150381483878 -0.000000091010 -726.150381573814 -0.000000089936 -726.150381583990 -0.000000010175 -726.150381584297 -0.000000000307 -726.150381584432 -0.000000000135 -726.150381584428 0.000000000004 -726.150381584438 -0.000000000010 -726.150381584 19 7.226559249036e+02 -3.684169735160e+03 1.240579971357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662798. 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= 16290 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= 8.57D-15 1.23D-09 XBig12= 6.15D+02 1.13D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.57D-15 1.23D-09 XBig12= 2.22D+02 2.81D+00. 78 vectors produced by pass 2 Test12= 8.57D-15 1.23D-09 XBig12= 8.68D-01 8.25D-02. 78 vectors produced by pass 3 Test12= 8.57D-15 1.23D-09 XBig12= 4.09D-04 1.37D-03. 65 vectors produced by pass 4 Test12= 8.57D-15 1.23D-09 XBig12= 9.50D-08 2.67D-05. 13 vectors produced by pass 5 Test12= 8.57D-15 1.23D-09 XBig12= 1.17D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 8.57D-15 1.23D-09 XBig12= 1.95D-15 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.281 7.959 175.476 9.467 0.831 72.989 407.714 14.563 458.562 31.865 0.859 115.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1375S 2018-03-26T03:40:02.000+02:00 -18.82164 -18.77900 -18.76506 -10.05317 -10.00652 -9.93478 -9.93334 -9.93017 -9.93016 -9.92707 -9.92478 -9.92088 -9.91678 -9.91580 -9.91434 -9.90460 -1.02896 -0.96165 -0.94810 -0.80719 -0.76076 -0.72922 -0.71041 -0.68365 -0.66639 -0.59873 -0.57760 -0.56173 -0.55790 -0.50845 -0.47260 -0.46871 -0.45492 -0.44888 -0.43270 -0.42337 -0.41150 -0.39801 -0.38841 -0.38378 -0.37099 -0.36666 -0.35849 -0.35427 -0.34930 -0.34016 -0.33336 -0.30924 -0.30620 -0.30273 -0.28659 -0.26507 -0.24624 -0.23511 -0.21097 -0.21023 -0.11472 -0.06720 -0.05423 -0.05119 -0.00376 0.03002 0.04258 0.09327 0.09767 0.10213 0.11619 0.11944 0.12771 0.13095 0.13306 0.14355 0.15593 0.16035 0.17334 0.18461 0.18698 0.19847 0.20774 0.21637 0.23273 0.23730 0.24108 0.24838 0.25653 0.27615 0.28539 0.28879 0.29098 0.31250 0.31736 0.32662 0.32812 0.33531 0.34883 0.35201 0.35633 0.36147 0.36819 0.37681 0.38060 0.38729 0.39121 0.39324 0.39849 0.41199 0.41596 0.42715 0.43486 0.43615 0.44919 0.46141 0.47658 0.48632 0.49200 0.50883 0.52452 0.55912 0.56507 0.57050 0.58608 0.58985 0.60779 0.63054 0.63178 0.63888 0.68464 0.69987 0.70148 0.73205 0.73509 0.76038 0.77524 0.79385 0.80931 0.83174 0.84706 0.85149 0.87292 0.91167 0.93583 0.94954 0.95458 0.97608 0.98551 0.99808 1.01442 1.03433 1.07286 1.11300 1.13065 1.13968 1.17480 1.18320 1.21052 1.23745 1.27582 1.35657 1.38904 1.43688 1.46813 1.59251 1.65326 1.70046 22.25050 22.40942 22.46579 22.52405 22.56748 22.58791 22.60490 22.62143 22.66556 22.68733 22.72213 22.75913 22.78116 41.43803 41.50657 41.53921 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 O O O C C C C C C C C C C C C C H H H H H H H H H H -0.218885 -0.391912 -0.239457 0.197201 0.188217 0.398225 -0.341663 -0.371632 -0.434120 0.130545 -0.427252 -0.289002 -0.610259 -0.244246 -0.242235 0.211636 0.277096 0.308225 0.244398 0.240321 0.238324 0.254331 0.276881 0.231855 0.232241 0.381167 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C C C C C C C -0.218885 -0.010745 -0.239457 0.197201 0.188217 0.398225 -0.064567 -0.063408 -0.189722 0.130545 -0.186930 -0.050678 -0.079047 -0.012391 -0.009994 0.211636 0.00000 -4.73549141e-01 7.16725286e-01 6.88455314e-02 2.16281132e+02 7.95866627e+00 1.75475515e+02 9.46716553e+00 8.30940803e-01 7.29891470e+01 -11.0901 -4.1778 -0.0003 0.0002 0.0005 3.7115 12.1883 34.7697 69.8574 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 11.0420 34.7544 69.8281 91.3396 137.0114 183.3307 199.6326 213.6242 302.4361 357.9930 395.0564 418.0644 445.1830 471.8332 489.2248 501.6343 518.5602 551.8128 560.7677 604.1803 633.9919 667.1744 674.3375 735.1380 754.9903 785.5121 788.9402 824.0251 834.4675 871.5526 897.0600 921.8330 942.0882 958.4017 978.4716 998.7701 1013.2166 1031.3524 1049.0508 1089.7703 1101.7989 1151.0141 1173.2468 1177.9197 1207.1012 1238.9320 1248.8706 1262.5978 1281.1564 1327.5238 1374.1628 1402.0961 1410.9914 1437.0305 1449.6786 1461.9625 1514.8939 1569.1912 1581.4993 1597.0395 1627.8058 1645.5866 3054.1096 3123.3474 3127.5229 3130.9659 3137.7956 3153.4486 3159.9820 3171.1967 3194.8203 3509.0495 7.8120 9.5131 5.7643 5.5203 7.0294 4.3127 5.3189 4.2856 6.3956 6.6983 3.5879 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