Gaussian 09 GINC-KIMIK2020 CBGUSER 000255825 EM64L-G09RevD.01 12-Feb-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 216.1479999999999 0 1 AuxInfo=1/0/N:16,7,17,15,10,11,12,13,5,8,14,4,6,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.1/rA:35OO1OCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s4;s1s2s6;s8;s8;s10;s11;s3s12s13;s1;s15;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27276.inp" -scrdir="/scratch/" chk=000255825.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 000255825 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 9 15 9 14 17 5 6 8 18 6 7 19 9 20 21 22 23 10 11 12 24 13 25 14 26 14 27 16 28 29 30 31 32 33 34 35 1.3759 1.47 1.2123 1.3781 1.4476 1.5209 1.5344 1.4856 1.1043 1.5367 1.5018 1.1008 1.4824 1.1021 1.1039 1.0975 1.0975 1.3995 1.4089 1.3991 1.0907 1.3885 1.0904 1.3992 1.0842 1.4119 1.0875 1.5134 1.1037 1.1034 1.0962 1.099 1.0986 1.0936 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 14 5 5 6 6 8 4 4 6 6 7 4 4 5 5 9 5 5 5 21 21 22 4 4 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 3 3 12 1 1 1 16 16 28 15 15 15 30 30 31 3 3 3 33 33 34 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 17 8 18 8 18 18 7 19 7 19 19 9 20 9 20 20 21 22 23 22 23 23 10 11 11 2 6 6 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.8363 117.8516 120.9801 117.6199 119.608 116.7677 112.3414 120.1185 117.6892 121.0685 115.3194 112.8932 118.6259 118.3839 120.5407 117.4215 112.7776 112.4858 111.0846 111.4199 107.0266 106.7756 107.7807 120.4499 119.7199 119.8085 121.1571 108.6644 130.1769 120.7664 119.8149 119.4187 120.515 119.5933 119.8916 118.4319 119.8745 121.6936 118.6677 121.8776 119.4546 125.6723 112.5177 121.81 103.8727 107.8528 107.4632 113.6917 113.6445 109.8083 111.2472 111.3251 111.4099 108.0316 108.0533 106.5703 110.346 110.362 101.7567 111.9831 110.982 110.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 9 9 9 17 17 14 14 14 8 8 18 18 8 8 18 18 5 5 6 6 18 18 7 7 19 19 4 4 4 6 6 6 19 19 19 4 4 5 5 20 20 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 9 9 15 15 15 14 14 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 2 6 16 28 29 12 13 33 34 35 7 19 7 19 9 20 9 20 10 11 10 11 10 11 9 20 9 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 12 30 31 32 30 31 32 30 31 32 0.5398 -179.8808 -176.9315 -55.976 62.3536 -0.5179 179.5312 62.4012 -61.8956 -179.7422 -140.4113 3.9122 4.1303 148.4538 138.5569 -4.2171 -2.3694 -145.1434 -125.6255 56.0749 -54.3879 127.3125 88.1347 -90.1648 -2.0042 142.3393 -143.9542 0.3893 -39.2818 80.668 -159.145 32.0267 151.9765 -87.8366 174.8138 -65.2364 54.9505 -149.1395 30.3894 141.4647 -39.0065 -4.3969 175.1319 -178.5749 1.4169 -0.2769 179.7149 178.5462 -1.3257 0.2356 -179.6363 0.1441 -179.9507 -179.8477 0.0575 -0.0641 -179.9754 179.8075 -0.1039 -179.9162 0.0305 0.1805 -179.8729 179.8832 -0.0699 -0.2033 179.8437 -179.0633 -58.5114 60.2992 63.9864 -175.4617 -56.6511 -62.6038 57.9481 176.7587 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 210 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8298 LenP2D= 26692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.94D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00091 0.00577 0.00702 0.00915 0.01069 0.01531 0.01782 0.01919 0.01973 0.01988 0.02008 0.02039 0.02063 0.02081 0.02098 0.02106 0.02125 0.02153 0.02575 0.02657 0.03388 0.04082 0.04505 0.05435 0.05594 0.05700 0.05740 0.05812 0.05904 0.09238 0.09704 0.09797 0.10076 0.10604 0.11172 0.13505 0.14273 0.15057 0.15805 0.15972 0.15999 0.16000 0.16000 0.16001 0.16002 0.16015 0.16032 0.16085 0.16143 0.16462 0.16915 0.17776 0.21887 0.21987 0.22705 0.23381 0.24207 0.24312 0.24857 0.25166 0.25448 0.25703 0.27836 0.28828 0.30271 0.31468 0.32191 0.33207 0.33277 0.33308 0.33357 0.33426 0.33662 0.33748 0.33803 0.33867 0.33926 0.33964 0.33993 0.34136 0.34323 0.34415 0.34467 0.34749 0.35044 0.35373 0.35712 0.36497 0.39643 0.41438 0.42087 0.44287 0.45271 0.45461 0.47913 0.50810 0.51727 0.89360 RFO step: Lambda=-1.63717301D-06. 1 2 3 0.00163422 0.00000139 0.00000000 0.00000186 0.00000171 0.00000171 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.64971 2.82466 2.37927 2.65469 2.76677 2.87613 2.93082 2.84347 2.07808 2.96054 2.87332 2.07563 2.80192 2.06566 2.08438 2.09054 2.08961 2.67338 2.68589 2.67128 2.07245 2.65781 2.07165 2.67800 2.06771 2.67906 2.06805 2.88287 2.08856 2.08858 2.08892 2.08521 2.08526 2.09330 2.09318 2.07854 2.02112 2.04991 2.13139 1.99035 2.09561 1.96140 2.02028 2.13317 2.00440 2.13583 1.94382 2.00352 2.06994 2.05086 2.10706 2.02159 1.99870 1.94291 1.92203 1.93823 1.89091 1.88591 1.88199 2.11658 2.10375 2.06205 2.13951 1.93067 2.21298 2.12156 2.07910 2.08250 2.11519 2.08173 2.08627 2.08216 2.08630 2.11472 2.09129 2.12256 2.06933 2.17627 2.01280 2.09411 1.86256 1.89287 1.89130 1.96601 1.96387 1.88484 1.91700 1.93606 1.93559 1.89148 1.89151 1.89100 1.94415 1.94391 1.83516 1.91121 1.91406 1.91396 0.00242 3.13690 -3.09636 -0.97402 1.06791 -0.00583 3.13914 1.06670 -1.07265 3.13874 -2.42672 0.13775 0.14461 2.70908 2.39259 -0.13395 -0.07506 -2.60159 -2.21601 0.96961 -0.94132 2.24429 1.50485 -1.59273 -0.08094 2.45828 -2.54846 -0.00923 -0.63748 1.46011 -2.73965 0.63422 2.73181 -1.46795 3.08096 -1.10463 0.97879 -2.67382 0.46029 2.41693 -0.73214 -0.12964 3.00448 -3.10048 0.04802 -0.00188 -3.13657 3.09996 -0.04209 0.00104 -3.14101 0.00284 -3.13891 3.13752 -0.00423 -0.00119 3.14101 3.14086 -0.00013 -3.14100 -0.00293 0.00076 3.13883 3.14051 0.00213 -0.00166 -3.14005 -3.13876 -1.04815 1.05408 1.06910 -3.12348 -1.02125 -1.06658 1.02403 3.12626 -0.00002 0.00000 -0.00007 0.00001 0.00000 0.00006 0.00017 -0.00003 -0.00005 -0.00003 0.00001 -0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00009 0.00002 -0.00008 -0.00003 0.00004 -0.00006 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00005 0.00001 0.00005 -0.00001 0.00007 0.00002 -0.00006 -0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00001 -0.00008 0.00001 -0.00005 0.00003 0.00003 0.00003 -0.00005 0.00003 0.00005 -0.00008 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00004 0.00001 0.00000 -0.00004 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00007 -0.00007 -0.00009 -0.00002 -0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00001 0.00002 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 -0.00008 -0.00002 -0.00006 0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00006 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00022 0.00021 0.00008 0.00007 -0.00004 -0.00036 0.00001 0.00004 0.00040 0.00004 0.00001 0.00019 -0.00005 -0.00002 0.00004 0.00005 0.00003 0.00006 0.00007 0.00008 0.00006 0.00000 0.00008 0.00004 0.00008 0.00004 0.00007 0.00002 -0.00001 0.00006 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-0.00037 0.00022 -0.00050 0.00009 0.00004 0.00003 0.00004 0.00002 0.00056 0.00015 -0.00005 -0.00046 -0.00036 0.00001 -0.00035 0.00003 -0.00045 -0.00040 -0.00044 -0.00047 -0.00043 -0.00046 -0.00018 -0.00014 -0.00017 -0.00003 -0.00022 -0.00023 -0.00011 -0.00007 -0.00006 0.00039 0.00001 -0.00003 -0.00045 -0.00005 0.00000 -0.00012 0.00006 0.00001 -0.00005 -0.00005 -0.00001 -0.00013 -0.00009 -0.00007 -0.00006 -0.00002 -0.00006 -0.00005 -0.00009 -0.00004 -0.00008 -0.00002 0.00001 -0.00007 -0.00001 0.00001 -0.00008 -0.00006 -0.00001 -0.00008 0.00012 -0.00017 0.00031 -0.00028 0.00062 -0.00018 0.00000 0.00029 -0.00040 0.00010 -0.00011 -0.00005 0.00021 -0.00003 -0.00002 -0.00006 0.00000 -0.00002 0.00003 0.00005 -0.00009 0.00003 -0.00020 0.00010 0.00008 0.00007 -0.00020 0.00012 -0.00004 -0.00004 0.00008 -0.00005 -0.00001 0.00006 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00001 0.00006 -0.00014 0.00009 -0.00024 0.00006 -0.00018 0.00017 0.00005 0.00013 -0.00008 0.00008 0.00008 -0.00002 0.00000 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-0.00008 -0.00003 -0.00009 -0.00005 -0.00007 -0.00001 0.00000 0.00006 0.00011 0.00006 0.00007 0.00001 -0.00008 -0.00007 -0.00008 -0.00012 -0.00010 -0.00011 -0.00016 -0.00014 -0.00016 2.64964 2.82465 2.37924 2.65466 2.76678 2.87602 2.93085 2.84348 2.07809 2.96049 2.87330 2.07564 2.80199 2.06567 2.08437 2.09053 2.08962 2.67340 2.68583 2.67125 2.07246 2.65781 2.07163 2.67802 2.06771 2.67905 2.06805 2.88286 2.08855 2.08859 2.08890 2.08521 2.08526 2.09329 2.09317 2.07854 2.02115 2.04997 2.13145 1.99046 2.09558 1.96146 2.02016 2.13326 2.00444 2.13574 1.94388 2.00343 2.06977 2.05101 2.10701 2.02172 1.99868 1.94292 1.92201 1.93827 1.89094 1.88586 1.88198 2.11640 2.10388 2.06209 2.13955 1.93067 2.21294 2.12154 2.07908 2.08254 2.11516 2.08168 2.08634 2.08216 2.08629 2.11473 2.09130 2.12257 2.06931 2.17628 2.01279 2.09411 1.86255 1.89289 1.89125 1.96605 1.96386 1.88486 1.91699 1.93609 1.93558 1.89149 1.89151 1.89098 1.94416 1.94389 1.83516 1.91122 1.91406 1.91397 0.00238 3.13664 -3.09502 -0.97263 1.06930 -0.00576 3.13915 1.06665 -1.07271 3.13869 -2.42691 0.13762 0.14446 2.70898 2.39251 -0.13396 -0.07497 -2.60143 -2.21855 0.96728 -0.94387 2.24196 1.50220 -1.59516 -0.08132 2.45800 -2.54864 -0.00932 -0.63621 1.46141 -2.73835 0.63555 2.73317 -1.46659 3.08214 -1.10342 0.98001 -2.67375 0.46012 2.41714 -0.73217 -0.12957 3.00430 -3.10027 0.04844 -0.00189 -3.13637 3.09980 -0.04224 0.00109 -3.14094 0.00282 -3.13899 3.13729 -0.00453 -0.00127 3.14097 3.14077 -0.00018 -3.14106 -0.00293 0.00076 3.13889 3.14062 0.00218 -0.00159 -3.14004 -3.13885 -1.04822 1.05400 1.06898 -3.12358 -1.02136 -1.06674 1.02389 3.12610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000033 0.008331 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.178352e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 17 17 9 15 9 14 17 5 6 8 18 6 7 19 9 20 21 22 23 10 11 12 24 13 25 14 26 14 27 16 28 29 30 31 32 33 34 35 1.4022 1.4947 1.2591 1.4048 1.4641 1.522 1.5509 1.5047 1.0997 1.5666 1.5205 1.0984 1.4827 1.0931 1.103 1.1063 1.1058 1.4147 1.4213 1.4136 1.0967 1.4065 1.0963 1.4171 1.0942 1.4177 1.0944 1.5255 1.1052 1.1052 1.1054 1.1034 1.1035 1.1077 1.1077 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 14 5 5 6 6 8 4 4 6 6 7 4 4 5 5 9 5 5 5 21 21 22 4 4 10 1 1 2 8 8 12 8 8 13 10 10 14 11 11 14 3 3 12 1 1 1 16 16 28 15 15 15 30 30 31 3 3 3 33 33 34 1 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 17 8 18 8 18 18 7 19 7 19 19 9 20 9 20 20 21 22 23 22 23 23 10 11 11 2 6 6 12 24 24 13 25 25 14 26 26 14 27 27 12 13 13 16 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 115.8019 117.4513 122.1198 114.0389 120.0697 112.38 115.7534 122.2214 114.8439 122.3738 111.3724 114.7932 118.5988 117.5059 120.7257 115.8288 114.5169 111.3203 110.1243 111.0521 108.3411 108.0549 107.8299 121.2711 120.5359 118.1467 122.5851 110.619 126.7945 121.5566 119.1235 119.3187 121.1912 119.2744 119.5344 119.2992 119.5363 121.1646 119.8223 121.6138 118.5639 124.6911 115.3248 119.9838 106.717 108.4535 108.3636 112.644 112.5213 107.9933 109.836 110.9281 110.9011 108.3739 108.3755 108.3462 111.3915 111.3779 105.1472 109.5043 109.6676 109.6618 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 9 9 9 17 17 14 14 14 8 8 18 18 8 8 18 18 5 5 6 6 18 18 7 7 19 19 4 4 4 6 6 6 19 19 19 4 4 5 5 20 20 4 4 11 11 4 4 10 10 8 8 24 24 8 8 25 25 10 10 26 26 11 11 27 27 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 9 9 15 15 15 14 14 17 17 17 5 5 5 5 6 6 6 6 8 8 8 8 8 8 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 2 6 16 28 29 12 13 33 34 35 7 19 7 19 9 20 9 20 10 11 10 11 10 11 9 20 9 20 21 22 23 21 22 23 21 22 23 1 2 1 2 1 2 12 24 12 24 13 25 13 25 14 26 14 26 14 27 14 27 3 13 3 13 3 12 3 12 30 31 32 30 31 32 30 31 0.1384 179.7313 -177.4083 -55.807 61.1867 -0.3341 179.8594 61.1174 -61.4585 179.8364 -139.0408 7.8925 8.2855 155.2188 137.0851 -7.6745 -4.3005 -149.0601 -126.9678 55.5544 -53.9338 128.5883 86.2214 -91.2565 -4.6376 140.8492 -146.016 -0.5291 -36.5251 83.6582 -156.9706 36.338 156.5213 -84.1075 176.5263 -63.2904 56.0808 -153.1987 26.3729 138.4799 -41.9485 -7.4276 172.144 -177.6443 2.7512 -0.1079 -179.7124 177.6149 -2.4113 0.0596 -179.9665 0.1629 -179.8461 179.7667 -0.2424 -0.0679 179.9663 179.9583 -0.0074 -179.9658 -0.1677 0.0434 179.8415 179.9382 0.1219 -0.0951 -179.9114 -179.8378 -60.0546 60.3942 61.2548 -178.962 -58.5133 -61.1105 58.6727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,7,17,15,10,11,12,13,5,8,14,4,6,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.1/rA:35OO1OCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s4;s1s2s6;s8;s8;s10;s11;s3s12s13;s1;s15;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255817 0.000000 8.357990 8.536284 0.000000 3.686622 3.084965 5.637379 0.000000 3.668705 3.158876 6.545321 1.520908 0.000000 2.322920 2.446563 6.569217 1.534376 1.536722 0.000000 4.239589 3.088072 7.816281 2.619357 1.501841 2.645580 0.000000 4.683061 4.464360 4.153095 1.485566 2.616502 2.610281 3.885438 0.000000 1.375913 1.212271 7.825884 2.594429 2.621832 1.482357 3.065369 3.840881 0.000000 4.747533 4.963015 3.708390 2.504542 3.722243 3.174959 5.067634 1.399493 4.223730 0.000000 5.954723 5.582374 3.605017 2.503394 3.196706 3.729799 4.283775 1.408856 5.040053 2.429756 0.000000 6.039788 6.359369 2.470940 3.793283 4.923087 4.513296 6.287940 2.432917 5.607801 1.399054 2.815589 0.000000 7.029907 6.848892 2.320064 3.782224 4.524130 4.914257 5.657562 2.428829 6.242872 2.809619 1.388460 2.456305 0.000000 7.047155 7.162123 1.378086 4.266555 5.226010 5.213540 6.513570 2.781246 6.461922 2.403945 2.408729 1.399152 1.411852 0.000000 1.469994 2.680833 9.689602 4.951590 4.945799 3.700926 5.226362 6.020014 2.424909 6.024067 7.317487 7.306572 8.407493 8.384244 0.000000 2.349035 4.140734 10.176425 5.997058 5.983165 4.642648 6.449510 6.860402 3.645611 6.643131 8.177610 7.790036 9.139798 8.950375 1.513372 0.000000 8.830278 9.228453 1.447609 6.538755 7.545549 7.318090 8.889338 5.076496 8.471329 4.270190 4.824266 2.873892 3.662249 2.420472 10.086556 10.413255 0.000000 4.001960 2.817039 6.127877 1.104267 2.256059 2.258298 2.806025 2.161821 2.760348 3.042121 3.054030 4.299237 4.297523 4.782966 5.045473 6.249341 7.008630 0.000000 4.329512 4.188842 6.257411 2.254080 1.100806 2.240578 2.180267 2.814058 3.506603 3.912576 3.057346 4.914257 4.247816 5.029982 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4.016842 7.218391 8.547223 8.387497 9.559357 9.490850 2.178871 1.103448 10.997046 6.675233 6.500351 4.631458 6.339299 7.623704 6.241000 6.409960 8.856833 8.560067 10.539834 3.115274 2.549547 1.791227 0.000000 2.678165 4.640390 10.032533 6.171078 6.331894 4.866080 6.978659 6.891894 3.993093 6.520993 8.257442 7.597479 9.138967 8.849663 2.178549 1.103471 10.116166 6.382561 6.820159 4.579725 6.698849 8.056280 6.976263 5.553629 8.751147 7.593610 10.189445 2.549998 3.114033 1.791264 1.789345 0.000000 8.620145 9.134656 2.133959 6.629374 7.590468 7.206407 9.029939 5.201420 8.324888 4.223562 5.124473 2.871316 4.095095 2.775747 9.878950 10.241154 1.107725 7.247417 7.276951 6.679117 9.450218 9.205638 9.722983 4.746181 6.126824 2.373950 4.521345 9.848753 10.699200 11.225759 10.423882 9.551086 0.000000 8.909681 9.041175 2.133745 6.619690 7.820660 7.455647 9.145729 5.206214 8.442835 4.230979 5.125997 2.880098 4.095024 2.777930 10.067239 10.598201 1.107666 6.983015 7.716343 7.160073 9.407299 9.249569 9.987648 4.757388 6.127084 2.388704 4.518582 9.849361 10.876860 11.517708 10.945382 9.926890 1.809228 0.000000 10.083472 10.303162 2.048179 7.626550 8.623032 8.460641 9.959776 6.131968 9.618170 5.368384 5.717590 3.962233 4.432716 3.329289 11.350333 11.838296 1.099915 8.131838 8.307023 8.076219 10.385026 9.957802 10.734173 6.055464 6.600257 3.681217 4.488230 11.254499 12.121046 12.816426 12.056885 11.187560 1.804718 1.804605 0.000000 0.8546903 0.1834306 0.1568686 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= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9591 NPrTT= 48616 LenC2= 8247 LenP2D= 26417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.22D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.586529438425 -768.630383636602 -0.043854198177 -768.816387470407 -0.186003833805 -768.077912564321 0.738474906086 -768.845987725811 -0.768075161490 -768.920901943488 -0.074914217677 -768.922122200637 -0.001220257148 -768.922237930754 -0.000115730117 -768.922254325380 -0.000016394627 -768.922287053956 -0.000032728576 -768.922286824491 0.000000229465 -768.922287259162 -0.000000434671 -768.922287289476 -0.000000030315 -768.922287309350 -0.000000019873 -768.922287310749 -0.000000001399 -768.922287310790 -0.000000000041 -768.922287310787 0.000000000003 -768.922287311 17 7.659693167563e+02 -4.098036624647e+03 1.411059342674e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.91556039e-01 -8.52265306e-01 -5.87106853e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004042877 -0.009385147 -0.018263201 -0.021921835 0.025432909 0.061077645 0.011673899 0.001575177 -0.001745066 0.003310078 0.003019638 0.005446838 0.003978628 0.007787882 0.002755010 -0.003514238 -0.009774562 -0.005517136 -0.009516046 0.005597871 0.007595092 -0.006777435 0.001328044 -0.001666835 0.026026875 -0.013588564 -0.046423761 -0.003380808 -0.003609883 0.000779523 -0.002098947 0.006034678 0.001318056 0.001141220 -0.005394302 -0.000468424 -0.000758398 -0.000699953 0.000328846 0.005768269 0.012181681 0.000242684 0.000539739 -0.000564382 -0.000695388 -0.004715224 -0.005363854 -0.003821273 0.010644873 0.008729161 -0.000976251 -0.006895231 0.002835623 -0.004634870 0.001461736 -0.005914746 0.001231596 0.000706524 0.003475955 0.005344011 0.001171440 -0.001300465 -0.000455751 0.004233159 0.004317865 0.000604481 -0.003108066 0.002812554 -0.004320255 -0.003381958 -0.001535288 0.000010411 -0.001593355 0.003560007 0.000285606 0.001938762 -0.006486672 -0.001001017 0.004203705 0.001146788 -0.000606388 -0.004090004 -0.000347156 0.001166357 -0.003691121 -0.001674217 0.002293093 -0.005447230 -0.002192536 0.001612676 -0.000936059 0.003390495 -0.001931123 0.002721260 -0.002282125 0.002283774 -0.002735689 -0.007110036 -0.005642095 -0.001005431 -0.007992078 0.004864416 0.002004032 -0.008010364 -0.001071282 0.061077645 0.009847692 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -768.929834458730 -768.934064665067 -0.004230206337 -768.934071540585 -0.000006875518 -768.934063291467 0.000008249118 -768.934083429230 -0.000020137763 -768.934102092406 -0.000018663176 -768.934102119400 -0.000000026994 -768.934102224078 -0.000000104678 -768.934102290475 -0.000000066397 -768.934102306142 -0.000000015667 -768.934102306660 -0.000000000517 -768.934102306708 -0.000000000048 -768.934102306695 0.000000000013 -768.934102307 13 7.651386206805e+02 -4.064700462046e+03 1.394901047625e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797040 -18.791715 -18.749931 -10.020178 -9.963386 -9.951752 -9.951176 -9.920337 -9.918482 -9.915987 -9.910008 -9.906591 -9.905712 -9.904900 -9.901929 -9.893509 -9.882077 -0.996161 -0.966999 -0.918959 -0.803404 -0.770229 -0.702502 -0.689053 -0.677122 -0.647609 -0.635250 -0.605278 -0.557862 -0.549740 -0.537157 -0.510651 -0.490038 -0.479618 -0.457614 -0.432896 -0.430066 -0.425359 -0.412471 -0.403589 -0.398135 -0.385399 -0.375910 -0.371994 -0.369625 -0.357960 -0.357138 -0.347759 -0.342371 -0.334786 -0.326074 -0.316577 -0.314566 -0.308465 -0.295879 -0.279270 -0.278090 -0.254416 -0.249943 -0.246577 -0.226994 -0.219584 -0.188940 -0.044479 -0.037555 -0.024260 0.043955 0.057937 0.087497 0.088618 0.091878 0.095372 0.097587 0.106659 0.109487 0.112057 0.117289 0.133168 0.142883 0.149011 0.151400 0.158175 0.164721 0.166323 0.167639 0.171115 0.173236 0.185138 0.188368 0.190502 0.196983 0.203287 0.209547 0.214314 0.228825 0.230490 0.232871 0.243727 0.254200 0.263456 0.271003 0.272713 0.279420 0.288423 0.288967 0.295456 0.299806 0.304815 0.312666 0.316708 0.323998 0.332955 0.337015 0.357056 0.358918 0.369708 0.377993 0.379181 0.391560 0.395445 0.400227 0.406726 0.422086 0.423375 0.429242 0.433593 0.443304 0.449730 0.463825 0.469160 0.478427 0.489530 0.493154 0.510305 0.520640 0.530236 0.544802 0.557589 0.577997 0.605886 0.626434 0.632820 0.661957 0.718192 0.725158 0.741348 0.745610 0.784227 0.784975 0.792525 0.807421 0.836490 0.848173 0.859169 0.870124 0.881598 0.906564 0.918076 0.934682 0.942467 0.972191 0.993880 1.000308 1.021764 1.037046 1.043786 1.050858 1.054844 1.065500 1.071629 1.080612 1.084815 1.090840 1.116574 1.131485 1.142332 1.163734 1.189644 1.226380 1.259656 1.270365 1.290007 1.363086 1.410321 1.426129 1.474455 1.670244 1.766428 1.784565 22.294304 22.398537 22.495413 22.511625 22.533478 22.559711 22.579955 22.619105 22.620511 22.640498 22.662568 22.694279 22.721916 22.785883 41.512703 41.558443 41.573624 29.115717 29.116533 29.117137 15.957225 15.957217 15.959748 15.958355 15.958078 15.955123 15.955964 15.954851 15.954636 15.954421 15.954776 15.954495 15.956628 15.956695 2.476645 2.539108 2.799174 1.473957 1.543473 1.544169 1.652458 1.614907 1.451321 1.623215 1.614016 1.532493 1.511121 1.544776 1.292165 1.595149 1.375799 1.401485 1.392987 1.118353 1.388989 1.158261 1.485476 1.754714 1.264993 1.300584 1.292984 1.314041 1.204041 1.378147 1.224850 1.393669 1.107600 1.318747 1.430221 1.255745 1.341077 2.082352 1.939724 1.593326 1.487173 1.934451 1.862465 1.149111 2.386656 1.685546 2.047027 1.504162 1.684267 1.885778 2.152535 1.276117 1.197909 1.195638 1.438141 1.467461 1.351327 1.155769 1.263637 1.258876 1.278776 1.316339 1.605801 1.515964 1.287011 1.098496 1.036861 1.186314 1.103514 1.329088 1.359029 1.328422 1.181154 1.143691 1.481472 1.507565 1.801102 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105.850413 105.841641 105.839636 7.651386206805D+02 PT2917S 2018-02-12T23:23:45.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.266417 -0.235521 -0.259194 -0.311454 -0.127089 -0.365254 -0.756126 0.494038 0.245310 -0.434362 -0.405899 -0.375767 -0.369166 0.325306 -0.228227 -0.682638 -0.540712 0.269642 0.252086 0.274359 0.264220 0.216153 0.216397 0.244942 0.244827 0.245357 0.255936 0.225308 0.223392 0.210794 0.231681 0.229632 0.222076 0.222502 0.243869 0.00000 -9.95175 -9.95118 -9.92034 -9.91848 -9.91599 -9.91001 -9.90659 -9.90571 -9.90490 -9.90193 -9.89351 -9.88208 -0.99616 -0.96700 -0.91896 -0.80340 -0.77023 -0.70250 -0.68905 -0.67712 -0.64761 -0.63525 -0.60528 -0.55786 -0.54974 -0.53716 -0.51065 -0.49004 -0.47962 -0.45761 -0.43290 -0.43007 -0.42536 -0.41247 -0.40359 -0.39814 -0.38540 -0.37591 -0.37199 -0.36963 -0.35796 -0.35714 -0.34776 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13243 0.85924 0.95270 0.90303 1.05767 1.15990 1.19018 0.26115 0.36173 0.39892 1.13252 0.85917 0.97378 0.85833 1.21745 1.11686 1.04550 0.40735 0.40475 0.25519 1.13233 0.85936 0.94540 0.90135 1.06508 1.06083 1.30285 0.28534 0.24113 0.47235 1.17423 0.81411 0.73223 0.56490 0.85506 0.89698 0.90288 0.04524 0.15544 0.16398 1.17431 0.81420 0.73633 0.53738 0.89301 0.81303 0.91211 0.13179 -0.00680 0.11625 1.17419 0.81415 0.72973 0.59496 0.86217 0.88568 0.92187 0.08088 0.10915 0.19462 1.17421 0.81436 0.72337 0.71408 0.90732 0.89155 0.92466 0.19338 0.17570 0.22130 1.17435 0.81396 0.75133 0.42983 0.89318 0.91416 0.79126 -0.14552 -0.30233 0.19556 1.17464 0.81396 0.80591 0.24039 0.86469 0.75618 0.81809 0.05947 0.12162 0.08062 1.17439 0.81397 0.74894 0.58345 0.92334 0.92509 0.76159 0.14434 0.11996 0.23803 1.17440 0.81401 0.75102 0.56313 0.91229 0.93661 0.76052 0.05231 0.19916 0.24676 1.17431 0.81412 0.74536 0.52916 0.90545 0.92706 0.80484 0.01695 0.14977 0.28720 1.17434 0.81410 0.74904 0.54551 0.93516 0.90568 0.78667 0.11452 0.08178 0.24556 1.17448 0.81404 0.77634 0.32298 0.77175 0.94721 0.80646 -0.01098 -0.11445 0.19343 1.17444 0.81422 0.75009 0.59906 0.73362 0.91810 0.92324 0.06957 0.12944 0.11224 1.17422 0.81436 0.72618 0.68136 0.91926 0.90310 0.89719 0.20330 0.18407 0.17023 1.17435 0.81432 0.74821 0.68637 0.95679 0.71901 0.95928 0.22329 0.06985 0.18664 0.50888 0.21213 0.51528 0.23588 0.51145 0.21371 0.50545 0.23413 0.50921 0.27655 0.50964 0.27505 0.51545 0.24520 0.51581 0.24479 0.51579 0.24504 0.51171 0.23922 0.51282 0.26023 0.51342 0.26160 0.50748 0.28240 0.50881 0.26130 0.50890 0.26281 0.51180 0.26817 0.51170 0.26731 0.51309 0.24201 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276951 -0.270919 -0.266042 -0.305057 -0.121614 -0.367395 -0.739925 0.484220 0.264425 -0.433095 -0.410210 -0.354221 -0.352354 0.318746 -0.224028 -0.673271 -0.538115 0.278996 0.248841 0.274838 0.260421 0.214246 0.215315 0.239351 0.239402 0.239178 0.249070 0.226950 0.224980 0.210120 0.229892 0.228288 0.220034 0.220989 0.244896 0.00000 1.04119429e-01 -8.21373719e-01 -6.28146242e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2646 -2.0877 -1.5966 2.6415 -91.2358 -87.9002 -107.3275 -3.4148 3.3413 -0.0149 4.2520 7.5877 -11.8397 -3.4148 3.3413 -0.0149 2.4869 -24.9278 5.0984 35.9830 -92.0925 -26.2466 21.0731 -9.3557 1.0917 13.5975 -6343.9422 -1468.7210 -346.2020 -23.7010 51.3697 45.4344 -136.0520 42.7684 -148.2620 -1199.5898 -1296.6463 -314.3085 -28.9986 -4.1924 21.4168 0 -768.9341023 6.434E-9 4.455E-5 3.161273,5.6412504,-8.8025234,-2.538807,2.4841951,-0.0110547 C01 [X(C14H18O3)] 0.1041194 -0.8213737 -0.6281462 @ 0.000004686 0.000038559 0.000019219 0.000017372 -0.000021109 -0.000061527 0.000003880 -0.000004269 0.000017037 0.000140991 -0.000064062 -0.000005664 -0.000115602 0.000023565 -0.000052822 -0.000101910 -0.000006264 -0.000103482 0.000029883 0.000010418 0.000013022 -0.000143582 -0.000040356 0.000205781 0.000011441 -0.000009977 0.000056137 -0.000030303 0.000012365 -0.000068872 0.000032728 -0.000048671 -0.000088013 0.000009218 0.000017769 -0.000012412 0.000007587 0.000015990 -0.000004274 -0.000061252 -0.000014147 -0.000018096 0.000006833 -0.000023500 -0.000004519 -0.000007953 0.000009656 0.000017087 0.000005643 -0.000017375 -0.000005247 0.000047925 0.000010604 -0.000041070 0.000023967 -0.000011315 0.000055959 -0.000045350 0.000027079 -0.000022888 -0.000006619 0.000016194 0.000004885 -0.000005445 0.000000468 -0.000002572 0.000004244 -0.000010992 0.000001296 0.000104717 0.000011921 0.000124703 0.000054576 0.000053338 0.000025593 0.000025010 -0.000001392 -0.000022355 -0.000005740 -0.000007643 0.000001745 -0.000000782 0.000006734 -0.000008957 -0.000002951 0.000005136 -0.000008093 -0.000003447 -0.000000026 -0.000009509 0.000001905 0.000002846 -0.000002658 -0.000001203 0.000002146 -0.000002683 0.000010848 0.000018718 0.000004782 -0.000010452 -0.000001361 0.000000759 -0.000000864 -0.000001049 -0.000002292 216.1479999999999 AuxInfo=1/0/N:16,7,17,15,10,11,12,13,5,8,14,4,6,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.1/rA:35OO1OCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s4;s1s2s6;s8;s8;s10;s11;s3s12s13;s1;s15;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000255825 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1479999999999 0 1 AuxInfo=1/0/N:16,7,17,15,10,11,12,13,5,8,14,4,6,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.1/rA:35OO1OCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s4;s1s2s6;s8;s8;s10;s11;s3s12s13;s1;s15;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28041.inp" -scrdir="/scratch/" chk=000255825-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 000255825 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000067 0.103336 0.029236 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.978586e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.7266605415 206 480 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,7,17,15,10,11,12,13,5,8,14,4,6,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.1/rA:35OO1OCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s4;s1s2s6;s8;s8;s10;s11;s3s12s13;s1;s15;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335124 0.000000 8.563592 8.584397 0.000000 3.762824 3.047356 5.752492 0.000000 3.727441 3.167875 6.694431 1.521983 0.000000 2.372499 2.453548 6.707368 1.550923 1.566648 0.000000 4.304808 3.153796 7.979869 2.663854 1.520493 2.705035 0.000000 4.788527 4.435370 4.249138 1.504697 2.648740 2.647274 3.945706 0.000000 1.402165 1.259054 7.940918 2.608695 2.650750 1.482712 3.140064 3.867970 0.000000 4.887616 4.951338 3.763075 2.544686 3.780248 3.232612 5.153751 1.414694 4.267301 0.000000 6.075810 5.576653 3.686167 2.541148 3.254651 3.791224 4.360983 1.421311 5.092803 2.432801 0.000000 6.201158 6.358538 2.499572 3.849430 5.003305 4.591680 6.389156 2.468339 5.668045 1.413579 2.825373 0.000000 7.176765 6.853508 2.384771 3.838706 4.607372 4.996883 5.754782 2.463488 6.311272 2.817407 1.406450 2.454837 0.000000 7.232682 7.188870 1.404800 4.351642 5.337116 5.324718 6.638735 2.847614 6.554692 2.442770 2.443598 1.417135 1.417698 0.000000 1.494747 2.745653 9.892051 5.016251 5.003368 3.755252 5.282170 6.118144 2.454555 6.160632 7.431748 7.467163 8.548819 8.566804 0.000000 2.423511 4.236612 10.542168 6.158716 6.116638 4.781827 6.543100 7.082944 3.726215 6.926088 8.414244 8.113750 9.421247 9.290742 1.525549 0.000000 9.002978 9.241132 1.464114 6.629424 7.672767 7.425025 9.034466 5.151946 8.549264 4.301931 4.894444 2.889434 3.724993 2.452230 10.257247 10.757764 0.000000 4.003557 2.664388 6.285302 1.099675 2.211174 2.216616 2.799743 2.216147 2.695851 3.109104 3.138134 4.388661 4.401222 4.909170 5.018909 6.314374 7.137620 0.000000 4.344513 4.192508 6.384643 2.219818 1.098379 2.216984 2.217884 2.801608 3.500801 3.914474 3.095282 4.948122 4.315680 5.109929 5.716508 6.659107 7.415236 3.119548 0.000000 2.455239 3.351215 6.439981 2.272919 2.267483 1.093101 3.569230 2.833310 2.176789 3.092773 3.963828 4.317256 4.977616 5.124688 3.947642 4.654267 7.045247 3.128597 2.443502 0.000000 4.076264 2.414211 8.438976 2.838451 2.179002 2.869814 1.103005 4.275031 2.816505 5.371560 4.874585 6.683462 6.279209 7.066637 4.818950 6.211893 9.421965 2.576537 3.125697 3.891826 0.000000 5.378384 4.077839 7.928327 3.130443 2.166373 3.585840 1.106264 4.177827 4.162094 5.519897 4.245066 6.628627 5.593584 6.655961 6.361215 7.642389 9.101727 3.189699 2.592264 4.412166 1.791194 0.000000 4.385493 3.589944 8.772921 3.552067 2.177742 3.183381 1.105776 4.802163 3.475405 5.946074 5.216004 7.180236 6.575135 7.447906 5.280001 6.425858 9.813006 3.806697 2.562646 3.872547 1.787564 1.787647 0.000000 4.174461 4.481679 4.663109 2.749679 3.985340 3.014753 5.320786 2.171244 3.753758 1.096695 3.427604 2.172366 3.914092 3.434589 5.345313 6.031094 4.958926 3.193977 4.280323 2.814934 5.389650 5.869979 6.048500 0.000000 6.375568 5.639812 4.552093 2.743404 3.050227 4.010980 3.856986 2.178479 5.278337 3.427147 1.096270 3.921641 2.167950 3.435316 7.704777 8.778758 5.856328 3.242134 2.847460 4.346566 4.468991 3.504038 4.698863 4.334361 0.000000 6.565425 6.936523 2.791506 4.716316 5.898772 5.274714 7.308172 3.450924 6.213745 2.172657 3.919431 1.094187 3.454002 2.193260 7.743510 8.239058 2.587434 5.203890 5.869444 4.890789 7.542115 7.625682 8.068824 2.490008 5.015698 0.000000 8.165096 7.757745 2.560527 4.727782 5.327886 5.918690 6.340510 3.462777 7.258378 3.911562 2.188464 3.436316 1.094365 2.165905 9.549381 10.442165 4.021375 5.250351 4.935347 5.922162 6.934344 6.013112 7.131809 5.008221 2.520604 4.347454 0.000000 2.121702 2.648735 9.842862 5.072064 5.337929 4.060600 5.609527 6.135941 2.689180 6.090315 7.489575 7.380057 8.574904 8.529511 1.105218 2.201611 10.154812 4.875622 6.165757 4.381761 4.991916 6.627998 5.789393 5.216493 7.814344 7.604952 9.598434 0.000000 2.120552 2.722261 10.557010 5.320966 5.065940 4.085184 5.030539 6.584624 2.726892 6.833950 7.810697 8.193124 9.024287 9.195405 1.105231 2.200107 11.034585 5.255377 5.813327 4.438475 4.500854 6.098066 4.881735 6.121950 7.935511 8.571859 9.972404 1.788215 0.000000 3.396982 4.877141 11.550317 7.095469 7.064208 5.768435 7.356294 8.070220 4.588035 7.906205 9.415159 9.095644 10.439521 10.299183 2.166491 1.105407 11.731723 7.143493 7.663981 5.722534 6.921298 8.450300 7.211183 6.978654 9.761454 9.185392 11.466926 2.551967 2.549250 0.000000 2.675724 4.681527 10.731812 6.374955 6.101695 4.884233 6.519872 7.291898 4.016842 7.218392 8.547224 8.387498 9.559357 9.490851 2.178872 1.103448 10.997047 6.675234 6.500351 4.631458 6.339300 7.623705 6.241001 6.409960 8.856834 8.560067 10.539834 3.115275 2.549547 1.791227 0.000000 2.678166 4.640391 10.032533 6.171078 6.331894 4.866080 6.978659 6.891894 3.993094 6.520993 8.257442 7.597480 9.138967 8.849664 2.178549 1.103471 10.116167 6.382562 6.820159 4.579725 6.698850 8.056280 6.976263 5.553630 8.751148 7.593611 10.189445 2.549998 3.114033 1.791264 1.789345 0.000000 8.620145 9.134657 2.133959 6.629373 7.590468 7.206407 9.029940 5.201420 8.324888 4.223561 5.124474 2.871316 4.095095 2.775747 9.878950 10.241153 1.107725 7.247417 7.276951 6.679117 9.450218 9.205639 9.722983 4.746180 6.126824 2.373948 4.521345 9.848753 10.699200 11.225759 10.423882 9.551085 0.000000 8.909681 9.041176 2.133745 6.619690 7.820660 7.455648 9.145730 5.206215 8.442835 4.230979 5.125997 2.880098 4.095024 2.777930 10.067239 10.598201 1.107666 6.983015 7.716343 7.160073 9.407299 9.249570 9.987648 4.757388 6.127083 2.388704 4.518582 9.849362 10.876859 11.517708 10.945382 9.926891 1.809227 0.000000 10.083472 10.303162 2.048179 7.626549 8.623033 8.460641 9.959777 6.131968 9.618170 5.368384 5.717590 3.962232 4.432717 3.329289 11.350333 11.838296 1.099915 8.131838 8.307023 8.076219 10.385026 9.957803 10.734173 6.055463 6.600257 3.681216 4.488230 11.254500 12.121046 12.816426 12.056885 11.187560 1.804718 1.804605 0.000000 C14H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1479999999999 AuxInfo=1/0/N:16,7,17,15,10,11,12,13,5,8,14,4,6,9,2,3,1/E:(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,14.3,15.1/rA:35OO1OCCCCC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s5;s4;s1s2s6;s8;s8;s10;s11;s3s12s13;s1;s15;s3;s4;s5;s6;s7;s7;s7;s10;s11;s12;s13;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8546903 0.1834306 0.1568686 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= 9591 NPrTT= 48616 LenC2= 8247 LenP2D= 26417. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.22D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -768.610425693976 -768.608540854771 0.001884839205 -768.794603593446 -0.186062738675 -768.247069181336 0.547534412110 -768.888409028088 -0.641339846752 -768.931447461393 -0.043038433305 -768.933955640833 -0.002508179440 -768.934071891220 -0.000116250387 -768.934082027874 -0.000010136654 -768.934156427766 -0.000074399892 -768.934156156530 0.000000271236 -768.934156604804 -0.000000448274 -768.934156636380 -0.000000031576 -768.934156663778 -0.000000027398 -768.934156665395 -0.000000001617 -768.934156665449 -0.000000000053 -768.934156665422 0.000000000026 -768.934156665 17 7.651383261184e+02 -4.064699917223e+03 1.394900773898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748282. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 3.29D+02 9.14D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.14D+02 2.74D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 4.51D-01 7.37D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 2.36D-04 1.61D-03. 64 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 2.80D-08 1.11D-05. 5 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.25D-12 8.05D-08. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 5.99D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 491 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.280 -3.210 167.876 -5.926 -2.789 102.484 345.060 0.518 302.123 -23.713 -0.711 185.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2069.199S 2018-02-12T23:32:29.000+01:00 -18.79704 -18.79172 -18.74991 -10.02017 -9.96339 -9.95176 -9.95118 -9.92035 -9.91849 -9.91600 -9.91002 -9.90660 -9.90572 -9.90491 -9.90194 -9.89351 -9.88208 -0.99616 -0.96700 -0.91895 -0.80341 -0.77024 -0.70250 -0.68906 -0.67712 -0.64761 -0.63525 -0.60528 -0.55787 -0.54974 -0.53716 -0.51066 -0.49004 -0.47962 -0.45762 -0.43290 -0.43007 -0.42536 -0.41247 -0.40359 -0.39813 -0.38540 -0.37591 -0.37200 -0.36963 -0.35796 -0.35714 -0.34776 -0.34237 -0.33479 -0.32607 -0.31658 -0.31457 -0.30847 -0.29588 -0.27927 -0.27809 -0.25442 -0.24994 -0.24658 -0.22699 -0.21957 -0.18894 -0.04448 -0.03756 -0.02426 0.04395 0.05793 0.08749 0.08862 0.09186 0.09537 0.09759 0.10665 0.10948 0.11205 0.11728 0.13315 0.14288 0.14899 0.15138 0.15817 0.16472 0.16632 0.16764 0.17111 0.17324 0.18513 0.18837 0.19049 0.19696 0.20328 0.20954 0.21430 0.22881 0.23050 0.23289 0.24372 0.25417 0.26345 0.27099 0.27271 0.27941 0.28838 0.28892 0.29545 0.29978 0.30480 0.31266 0.31666 0.32399 0.33294 0.33700 0.35704 0.35890 0.36971 0.37799 0.37917 0.39154 0.39543 0.40021 0.40671 0.42207 0.42336 0.42925 0.43358 0.44330 0.44973 0.46379 0.46915 0.47842 0.48952 0.49316 0.51032 0.52063 0.53021 0.54482 0.55759 0.57798 0.60587 0.62646 0.63282 0.66196 0.71820 0.72518 0.74137 0.74563 0.78422 0.78499 0.79255 0.80739 0.83650 0.84817 0.85917 0.87013 0.88159 0.90655 0.91806 0.93467 0.94246 0.97219 0.99388 1.00031 1.02175 1.03703 1.04378 1.05087 1.05485 1.06549 1.07164 1.08061 1.08481 1.09084 1.11657 1.13148 1.14230 1.16373 1.18963 1.22638 1.25965 1.27036 1.28999 1.36309 1.41029 1.42612 1.47447 1.67026 1.76643 1.78458 22.29430 22.39854 22.49541 22.51163 22.53347 22.55971 22.57995 22.61910 22.62050 22.64049 22.66256 22.69427 22.72191 22.78587 41.51271 41.55844 41.57364 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.276929 -0.270958 -0.266077 -0.305097 -0.121707 -0.367640 -0.739799 0.484060 0.264594 -0.433101 -0.410156 -0.354319 -0.352374 0.318932 -0.224153 -0.673340 -0.538142 0.279065 0.248912 0.274947 0.260386 0.214236 0.215311 0.239362 0.239426 0.239185 0.249093 0.226986 0.225002 0.210143 0.229914 0.228314 0.220039 0.220991 0.244894 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O C C C C C C C C C C C C C C -0.276929 -0.270958 -0.266077 -0.026032 0.127205 -0.092694 -0.049866 0.484060 0.264594 -0.193738 -0.170730 -0.115135 -0.103281 0.318932 0.227834 -0.004969 0.147782 0.00000 1.34567036e-01 -9.39569790e-01 -4.23425562e-01 2.26279645e+02 -3.21022852e+00 1.67875780e+02 -5.92589398e+00 -2.78933994e+00 1.02483794e+02 -0.0008 -0.0005 0.0007 3.1739 6.9979 9.3542 13.3094 27.2732 52.7506 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0289 27.2327 52.7435 53.9716 80.6320 94.9099 123.5048 130.2778 173.7878 192.4816 195.6589 206.4348 224.1758 246.0476 253.9621 286.7557 304.6746 356.8291 376.2275 414.0406 422.5243 436.6139 466.3187 513.0570 553.5928 629.1961 646.0234 703.2729 727.6382 747.6722 768.2874 798.4969 806.5411 814.7910 820.4093 842.4905 870.2267 918.5335 943.8471 965.3715 986.1669 989.0138 999.3063 1007.7179 1031.3322 1052.8364 1075.6412 1106.8805 1110.3109 1112.4214 1115.0848 1126.0780 1136.3317 1149.9504 1156.5539 1177.4117 1204.6291 1224.2491 1238.4123 1247.9785 1288.8644 1298.7170 1339.7675 1361.2535 1373.4457 1399.3528 1400.6613 1415.0247 1431.9996 1440.2487 1462.9616 1467.2989 1473.9454 1474.1371 1476.4361 1484.7205 1487.4946 1507.9552 1578.6451 1618.2183 1624.8451 2957.6910 2979.6726 2995.0585 3008.0517 3044.6346 3063.4758 3065.7147 3075.6926 3086.6251 3091.7961 3106.1789 3107.3289 3123.6531 3127.6925 3131.9765 3159.2882 3160.3718 3166.1700 3.5655 3.5231 3.3283 3.0089 5.0623 3.4281 3.6077 3.5671 2.4289 1.8625 3.0394 1.4278 3.5276 1.3582 1.4101 2.9147 4.8901 3.9298 3.6378 2.9491 4.1021 3.9773 3.5030 3.1386 3.4691 6.8488 5.8061 3.7596 4.2287 4.0994 5.0556 1.1173 2.3338 3.2743 1.4281 1.8296 3.6278 3.0594 1.3510 1.3514 1.5716 4.9762 2.6518 2.3348 2.4468 1.9067 1.1260 2.0501 1.4631 1.2609 1.7912 1.9434 1.4737 2.0048 1.3350 1.2218 2.1815 2.1780 1.8343 1.1358 1.5359 1.2867 1.3970 3.4552 1.8450 1.2402 1.2959 3.7029 1.7978 1.5114 1.0404 1.0501 1.0645 1.0646 1.0916 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