Gaussian 09 GINC-KIMIK2072 CBGUSER 000207346 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.17269999999985 0 1 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11154.inp" -scrdir="/scratch/" chk=000207346.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000207346 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 16 16 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 1 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 33 19 5 6 8 6 7 7 13 9 12 11 14 10 19 11 17 20 15 18 16 21 22 23 24 16 25 26 27 28 29 30 31 32 1.3727 0.9958 1.2114 1.426 1.472 1.3955 1.3362 1.4152 1.4367 1.4007 1.434 1.4146 1.377 1.4875 1.3825 1.476 1.4324 1.4883 1.0891 1.3938 1.4876 1.3899 1.0836 1.1034 1.1012 1.1033 1.4113 1.0894 1.0902 1.0982 1.1072 1.102 1.0963 1.1014 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 5 5 6 6 3 3 7 3 3 4 4 4 5 3 3 11 6 6 10 9 9 11 8 8 10 7 7 15 5 5 16 8 8 8 22 22 23 12 12 16 13 13 15 10 10 10 27 27 28 12 12 12 30 30 31 1 1 2 1 3 3 3 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 33 6 8 8 7 7 13 13 4 9 9 5 12 12 11 14 14 10 19 19 11 17 17 10 20 20 15 18 18 16 21 21 22 23 24 23 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 9 9 112.2711 105.8145 132.3415 121.8343 106.7016 105.361 133.1767 121.4623 111.2523 117.1391 131.5928 110.8639 128.6816 120.4545 118.1643 119.1463 122.6893 120.3313 118.2446 121.4164 119.9502 121.3523 118.6897 122.5418 119.4907 117.9673 117.0698 120.6054 122.3215 117.0893 122.034 120.8766 111.7431 112.2091 111.7776 106.6536 107.4692 106.6573 121.876 119.4963 118.6277 122.0481 119.4086 118.5433 113.1467 111.9045 111.1641 106.561 107.1129 106.5668 112.8531 110.6904 111.432 107.8562 107.631 106.0653 119.635 111.1798 129.1155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 33 33 6 6 8 8 5 5 8 8 5 5 6 6 7 7 6 6 3 3 13 13 3 3 7 7 3 3 4 4 4 4 5 5 3 3 14 14 3 3 3 11 11 11 6 6 19 19 6 6 10 10 9 9 17 17 9 9 9 11 11 11 7 7 18 18 7 7 7 15 15 15 5 5 21 21 12 12 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 19 19 5 5 5 5 6 6 6 6 8 8 8 8 6 6 7 7 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 14 14 10 10 10 10 19 19 19 19 11 11 11 11 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 16 2 9 7 13 7 13 4 9 4 9 11 14 11 14 3 9 5 12 4 12 4 12 16 21 16 21 10 19 10 19 15 18 15 18 10 20 10 20 22 23 24 22 23 24 11 17 11 17 1 2 1 2 8 20 8 20 27 28 29 27 28 29 16 25 16 25 30 31 32 30 31 32 15 26 15 26 13 26 13 26 -6.881 175.8849 -0.6022 179.4792 178.2454 -1.6731 0.8645 179.5859 -178.133 0.5884 -178.0031 1.8896 0.6919 -179.4154 -0.7339 -179.2124 0.3363 -179.5789 0.1977 -179.8791 -179.872 0.0513 179.9184 -0.1671 0.0105 179.925 -2.0698 178.9275 176.3367 -2.666 179.8369 -0.8151 -0.0712 179.2768 -0.5561 179.6161 179.5553 -0.2726 -61.0118 179.2466 59.4762 118.8758 -0.8658 -120.6361 2.261 -178.7686 -178.7685 0.202 -61.3746 121.7242 119.634 -57.2671 -0.9291 178.9012 -179.9269 -0.0965 159.3366 38.9386 -80.0882 -21.6803 -142.0783 98.895 0.0328 -179.9977 -179.3031 0.6664 149.9819 -89.0298 28.7476 -30.7051 90.2831 -151.9395 -0.0504 179.9426 -179.9659 0.0271 0.0294 -179.9637 -179.9404 0.0665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 184 198 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9175 LenP2D= 30139. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.58D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00179 0.00883 0.00944 0.01292 0.01562 0.01564 0.01599 0.01608 0.01683 0.01744 0.01761 0.01917 0.02015 0.02034 0.02039 0.02046 0.02083 0.02102 0.02131 0.02157 0.02948 0.03062 0.05816 0.06794 0.07209 0.07237 0.07342 0.07446 0.07495 0.13659 0.15815 0.15904 0.15988 0.16000 0.16000 0.16001 0.16002 0.16004 0.16006 0.16020 0.16039 0.16172 0.16629 0.22080 0.22783 0.23574 0.23815 0.24022 0.24799 0.24980 0.25003 0.25028 0.25072 0.25231 0.25574 0.28214 0.29697 0.32008 0.32959 0.33214 0.33327 0.33336 0.33429 0.33545 0.33557 0.33675 0.33747 0.34065 0.34141 0.34346 0.34796 0.34895 0.34952 0.35578 0.36275 0.38288 0.39489 0.39789 0.40280 0.41401 0.42308 0.43257 0.44239 0.44526 0.46249 0.46870 0.48297 0.48659 0.49742 0.53385 0.54142 0.92044 RFO step: Lambda=-1.27236744D-07. 1 2 3 0.00120320 0.00000211 0.00000000 0.00000205 0.00000019 0.00000019 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 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 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 D77 D78 D79 D80 2.63519 1.88291 2.37822 2.67820 2.75779 2.63114 2.54488 2.64936 2.71879 2.67518 2.71851 2.69101 2.63008 2.84653 2.66402 2.81489 2.71318 2.86429 2.06576 2.66307 2.85718 2.66053 2.06180 2.08986 2.08037 2.08973 2.69431 2.07174 2.07033 2.08424 2.08656 2.08623 2.08503 2.08863 2.08880 1.89187 1.85200 2.30267 2.12822 1.84194 1.82830 2.33482 2.12005 1.94970 2.06449 2.26839 1.95270 2.21435 2.11614 2.05707 2.08799 2.13812 2.09121 2.09790 2.09374 2.07146 2.14691 2.06473 2.15305 2.05509 2.07503 2.03369 2.09819 2.15130 2.03972 2.15295 2.09051 1.94721 1.91533 1.94691 1.88575 1.87966 1.88684 2.13070 2.07558 2.07690 2.12607 2.07771 2.07941 1.93142 1.93101 1.95640 1.90034 1.89550 1.84644 1.94441 1.93397 1.93306 1.89876 1.89878 1.85207 2.11783 1.97603 2.18839 -0.09022 3.09517 -0.01223 3.13611 3.10260 -0.03225 0.01637 3.12432 -3.10176 0.00618 -3.09532 0.04460 0.01598 -3.12729 -0.01285 -3.11578 0.00473 -3.13649 0.00520 -3.13675 3.14108 -0.00087 3.13473 -0.00925 0.00078 3.13999 -0.03782 3.13140 3.06297 -0.05099 -3.14136 0.00165 0.00065 -3.13953 -0.00729 3.13978 3.13602 -0.00009 -1.06653 3.12720 1.03657 2.07331 -0.01615 -2.10678 0.04619 -3.11020 -3.12296 0.00383 -0.72076 2.46671 2.44850 -0.64721 -0.02405 3.11200 3.13164 -0.01549 -2.95358 1.22174 -0.83469 0.17326 -1.93460 2.29216 -0.00042 -3.14078 3.13972 -0.00065 -3.13303 -1.01642 1.03416 0.01008 2.12668 -2.10592 -0.00055 3.13985 -3.13985 0.00056 0.00039 -3.14001 3.14075 0.00035 -0.00003 0.00000 0.00007 0.00006 0.00000 0.00002 -0.00006 0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00003 -0.00001 0.00003 0.00003 -0.00002 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00004 -0.00001 0.00001 0.00000 0.00005 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00005 0.00006 0.00001 0.00006 -0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00004 0.00005 0.00009 -0.00006 0.00002 -0.00006 0.00000 -0.00006 0.00001 0.00006 0.00002 -0.00003 -0.00012 -0.00002 -0.00002 0.00005 -0.00003 0.00000 -0.00004 -0.00014 -0.00003 0.00000 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00000 -0.00001 -0.00007 0.00012 -0.00002 0.00012 -0.00001 0.00024 -0.00004 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-0.00039 -0.00090 -0.00092 -0.00001 0.00010 0.00012 0.00023 -0.00128 -0.00146 -0.00169 -0.00141 -0.00159 -0.00182 0.00006 0.00001 0.00001 -0.00004 -0.00001 0.00003 -0.00012 -0.00008 -0.00003 0.00001 0.00001 0.00010 -0.00008 0.00008 -0.00004 0.00006 -0.00006 0.00005 -0.00001 0.00005 -0.00001 -0.00003 -0.00013 0.00015 0.00007 -0.00002 0.00001 0.00001 -0.00007 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00007 0.00004 -0.00003 0.00002 0.00003 -0.00001 0.00018 -0.00003 0.00005 -0.00004 0.00012 0.00008 -0.00002 -0.00006 -0.00003 0.00002 0.00001 -0.00014 0.00004 0.00010 0.00001 0.00002 -0.00003 0.00005 -0.00020 0.00016 -0.00001 0.00003 -0.00002 -0.00002 0.00005 -0.00003 -0.00007 0.00007 0.00000 0.00000 -0.00004 0.00004 0.00007 -0.00006 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00005 -0.00007 0.00003 0.00005 -0.00002 -0.00025 0.00012 0.00006 0.00006 0.00007 -0.00007 -0.00012 0.00002 0.00004 0.00006 -0.00001 -0.00005 -0.00018 -0.00012 0.00025 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0.00012 0.00020 -0.00366 -0.00390 -0.00409 -0.00371 -0.00396 -0.00414 0.00006 0.00004 0.00002 0.00000 -0.00007 -0.00005 -0.00014 -0.00012 2.63501 1.88287 2.37828 2.67839 2.75765 2.63124 2.54478 2.64942 2.71867 2.67524 2.71856 2.69109 2.63004 2.84638 2.66387 2.81502 2.71330 2.86424 2.06576 2.66305 2.85697 2.66050 2.06178 2.08989 2.08040 2.08974 2.69436 2.07176 2.07033 2.08430 2.08652 2.08631 2.08504 2.08877 2.08878 1.89230 1.85194 2.30270 2.12822 1.84206 1.82837 2.33480 2.12000 1.94970 2.06454 2.26833 1.95256 2.21439 2.11623 2.05702 2.08802 2.13814 2.09116 2.09768 2.09402 2.07150 2.14700 2.06459 2.15304 2.05525 2.07489 2.03363 2.09824 2.15131 2.03972 2.15286 2.09060 1.94735 1.91532 1.94696 1.88566 1.87960 1.88676 2.13070 2.07563 2.07685 2.12609 2.07780 2.07929 1.93149 1.93122 1.95631 1.90039 1.89523 1.84647 1.94455 1.93403 1.93318 1.89846 1.89898 1.85183 2.11789 1.97589 2.18848 -0.09057 3.09488 -0.01224 3.13588 3.10191 -0.03316 0.01633 3.12419 -3.10120 0.00665 -3.09484 0.04533 0.01568 -3.12734 -0.01278 -3.11561 0.00464 -3.13638 0.00526 -3.13687 3.14132 -0.00080 3.13492 -0.00901 0.00072 3.13998 -0.03807 3.13096 3.06262 -0.05153 3.14156 0.00132 0.00058 -3.13965 -0.00738 3.13975 3.13568 -0.00037 -1.06717 3.12657 1.03600 2.07293 -0.01651 -2.10709 0.04608 -3.11047 -3.12290 0.00374 -0.72187 2.46567 2.44722 -0.64843 -0.02375 3.11223 3.13208 -0.01511 -2.95260 1.22248 -0.83407 0.17409 -1.93401 2.29263 -0.00035 -3.14064 3.13984 -0.00045 -3.13668 -1.02033 1.03007 0.00636 2.12272 -2.11007 -0.00049 3.13990 -3.13983 0.00055 0.00032 -3.14006 3.14061 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000018 0.007113 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.731467e-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 1 1 2 3 3 3 4 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 18 19 33 19 5 6 8 6 7 7 13 9 12 11 14 10 19 11 17 20 15 18 16 21 22 23 24 16 25 26 27 28 29 30 31 32 1.3945 0.9964 1.2585 1.4172 1.4594 1.3923 1.3467 1.402 1.4387 1.4156 1.4386 1.424 1.3918 1.5063 1.4097 1.4896 1.4358 1.5157 1.0932 1.4092 1.512 1.4079 1.0911 1.1059 1.1009 1.1058 1.4258 1.0963 1.0956 1.1029 1.1042 1.104 1.1034 1.1053 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 5 5 6 6 3 3 7 3 3 4 4 4 5 3 3 11 6 6 10 9 9 11 8 8 10 7 7 15 5 5 16 8 8 8 22 22 23 12 12 16 13 13 15 10 10 10 27 27 28 12 12 12 30 30 31 1 1 2 1 3 3 3 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 33 6 8 8 7 7 13 13 4 9 9 5 12 12 11 14 14 10 19 19 11 17 17 10 20 20 15 18 18 16 21 21 22 23 24 23 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 2 9 9 108.3963 106.1119 131.9331 121.9377 105.5354 104.7538 133.7755 121.4697 111.7097 118.2863 129.9694 111.8815 126.8726 121.2458 117.8614 119.6332 122.5053 119.8174 120.2011 119.9626 118.6859 123.0087 118.3002 123.3604 117.7482 118.8906 116.522 120.2176 123.2603 116.8673 123.355 119.7775 111.5667 109.7401 111.5497 108.0453 107.6966 108.1078 122.0802 118.9222 118.9975 121.8148 119.0439 119.1412 110.6623 110.6389 112.0934 108.8812 108.6044 105.7931 111.4063 110.8084 110.7562 108.791 108.7922 106.1159 121.3429 113.2184 125.3858 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 33 33 6 6 8 8 5 5 8 8 5 5 6 6 7 7 6 6 3 3 13 13 3 3 7 7 3 3 4 4 4 4 5 5 3 3 14 14 3 3 3 11 11 11 6 6 19 19 6 6 10 10 9 9 17 17 9 9 9 11 11 11 7 7 18 18 7 7 7 15 15 15 5 5 21 21 12 12 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 19 19 5 5 5 5 6 6 6 6 8 8 8 8 6 6 7 7 7 7 7 7 13 13 13 13 9 9 9 9 12 12 12 12 11 11 11 11 14 14 14 14 14 14 10 10 10 10 19 19 19 19 11 11 11 11 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 16 16 16 16 16 16 16 2 9 7 13 7 13 4 9 4 9 11 14 11 14 3 9 5 12 4 12 4 12 16 21 16 21 10 19 10 19 15 18 15 18 10 20 10 20 22 23 24 22 23 24 11 17 11 17 1 2 1 2 8 20 8 20 27 28 29 27 28 29 16 25 16 25 30 31 32 30 31 32 15 26 15 26 13 26 13 -5.1692 177.3402 -0.7007 179.6858 177.766 -1.8476 0.9381 179.0101 -177.7178 0.3542 -177.3485 2.5556 0.9156 -179.1804 -0.7365 -178.5211 0.2707 -179.7076 0.2978 -179.7224 179.9707 -0.0496 179.6066 -0.53 0.0448 179.9082 -2.1672 179.4159 175.4954 -2.9215 180.0136 0.0945 0.0371 -179.882 -0.4179 179.896 179.6809 -0.0052 -61.1075 179.1754 59.391 118.792 -0.9251 -120.7095 2.6467 -178.2014 -178.9326 0.2194 -41.2965 141.3324 140.2889 -37.0823 -1.3781 178.3046 179.4296 -0.8877 -169.2278 70.0008 -47.824 9.9273 -110.8442 131.3311 -0.0239 -179.9534 179.8925 -0.037 -179.5092 -58.2368 59.2528 0.5774 121.8498 -120.6606 -0.0314 179.9004 -179.8999 0.0319 0.0223 -179.9095 179.9517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.235206 0.000000 4.311106 4.790007 0.000000 3.129503 3.960142 2.319084 0.000000 5.076583 5.772004 1.425979 2.348435 0.000000 2.951319 3.499651 1.471964 1.336248 2.311741 0.000000 4.468665 5.327336 2.276626 1.415170 1.436728 2.207979 0.000000 4.989794 5.198239 1.395544 3.627300 2.581027 2.506241 3.658354 0.000000 2.350938 2.429442 2.479627 2.527008 3.651835 1.433960 3.627216 2.863624 0.000000 3.431277 3.137364 2.806344 3.730682 4.205014 2.443312 4.589119 2.463727 1.382490 0.000000 4.619915 4.512881 2.378614 4.140197 3.765368 2.822184 4.580329 1.377018 2.437280 1.432397 0.000000 5.488266 6.448141 3.624871 2.550729 2.474996 3.589481 1.414617 4.966615 4.979864 5.997554 5.971555 0.000000 6.445755 7.156476 2.593954 3.670746 1.400662 3.701529 2.475217 3.324497 4.996350 5.381711 4.670847 2.884894 0.000000 6.430750 6.671849 2.486419 4.799269 3.090463 3.858769 4.452248 1.487503 4.350924 3.841410 2.514234 5.554890 3.186751 0.000000 6.742428 7.680606 4.170687 3.755999 2.777108 4.562466 2.395476 5.343276 5.995299 6.833907 6.537434 1.393787 2.450612 5.562600 0.000000 7.142753 7.979346 3.773900 4.183377 2.380506 4.603874 2.783510 4.676619 5.999691 6.575941 5.994952 2.451942 1.389922 4.560750 1.411319 0.000000 3.889592 3.129806 4.292941 5.022974 5.692996 3.820057 6.013414 3.797554 2.503480 1.488302 2.512698 7.407614 6.858765 5.024286 8.300338 8.063880 0.000000 5.538697 6.555789 4.785886 3.061573 3.841351 4.348479 2.521326 6.175343 5.579875 6.781765 7.015643 1.487649 4.372472 6.927708 2.524475 3.826369 8.080299 0.000000 1.372673 1.211388 3.830711 3.034932 4.804939 2.497627 4.395944 4.339499 1.476021 2.493440 3.804298 5.576828 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.17269999999985 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313897 0.000000 4.309048 4.875958 0.000000 2.919399 4.181868 2.323201 0.000000 4.994989 5.915091 1.417241 2.353500 0.000000 2.903115 3.639494 1.459362 1.346691 2.299186 0.000000 4.275968 5.522964 2.262086 1.401983 1.438724 2.188721 0.000000 5.081464 5.199985 1.392337 3.629571 2.566029 2.493612 3.640711 0.000000 2.408574 2.444131 2.487758 2.524290 3.651143 1.438572 3.608381 2.878883 0.000000 3.615023 3.014218 2.832181 3.755787 4.222950 2.464479 4.595984 2.489198 1.409739 0.000000 4.777585 4.420270 2.384715 4.145729 3.762522 2.814841 4.568456 1.391776 2.447826 1.435751 0.000000 5.230974 6.670062 3.624994 2.527706 2.494636 3.575855 1.424022 4.965438 4.960905 6.010851 5.973324 0.000000 6.385658 7.310817 2.605509 3.685579 1.415643 3.704844 2.490080 3.327269 5.014492 5.417922 4.688137 2.916430 0.000000 6.544444 6.687268 2.506313 4.822804 3.095184 3.867008 4.458631 1.506319 4.385034 3.878550 2.541498 5.580125 3.195827 0.000000 6.538996 7.902656 4.181016 3.748949 2.799758 4.560162 2.409567 5.352693 5.995652 6.864593 6.555083 1.409236 2.476166 5.592319 0.000000 7.023959 8.176531 3.793462 4.193599 2.405753 4.612010 2.803136 4.693211 6.019042 6.620497 6.024111 2.480525 1.407892 4.588998 1.425767 0.000000 4.189826 2.904948 4.344895 5.086185 5.738371 3.879658 6.053915 3.841798 2.571545 1.515718 2.534207 7.452989 6.918530 5.070626 8.360975 8.134832 0.000000 5.174219 6.790766 4.791714 3.031857 3.876372 4.333466 2.545788 6.179298 5.542533 6.781425 7.012827 1.511952 4.428153 6.965891 2.570814 3.884148 8.110250 0.000000 1.394483 1.258500 3.861180 3.064188 4.832995 2.538543 4.409652 4.368433 1.489576 2.510725 3.818890 5.581225 6.242658 5.874536 6.803874 7.080788 2.979465 5.781879 0.000000 5.716053 5.123941 3.367879 5.237410 4.677415 3.907980 5.602823 2.132774 3.432850 2.184703 1.093151 6.989246 5.428012 2.727068 7.474046 6.812079 2.708965 8.078558 4.691663 0.000000 7.110677 7.854697 2.998133 4.565419 2.211991 4.325677 3.496728 3.258374 5.485755 5.623169 4.646675 4.006959 1.091055 2.636270 3.457854 2.167557 7.064966 5.518837 6.834281 5.195235 0.000000 7.064860 7.148628 2.843630 5.022992 3.098510 4.232888 4.478056 2.171798 4.905511 4.523516 3.267693 5.455333 2.921924 1.105907 5.312272 4.225879 5.745045 6.881010 6.372094 3.486352 2.261141 0.000000 7.132666 7.021182 3.410793 5.725462 4.169639 4.638012 5.496457 2.145026 4.874797 4.064760 2.629717 6.662051 4.280747 1.100887 6.691969 5.662077 4.992330 8.024147 6.338235 2.350127 3.632443 1.785848 0.000000 6.822837 7.285592 2.831927 5.021803 3.103314 4.217054 4.486516 2.171532 4.889203 4.528492 3.278167 5.473245 2.939894 1.105837 5.337519 4.252294 5.760268 6.897876 6.350469 3.504377 2.276165 1.785890 1.786498 0.000000 7.369289 8.819953 5.275669 4.670806 3.895700 5.591050 3.409093 6.444693 7.017156 7.935759 7.651090 2.163845 3.454281 6.626386 1.096318 2.179498 9.423999 2.785377 7.733716 8.568299 4.340738 6.295050 7.721476 6.323504 0.000000 8.110038 9.244196 4.734972 5.288909 3.403706 5.663381 3.898406 5.472129 7.050460 7.563136 6.844656 3.458087 2.163352 5.104001 2.180458 1.095573 9.069955 4.750208 8.154843 7.541310 2.481648 4.638515 6.113814 4.668517 2.490736 0.000000 5.213481 3.995780 4.799992 5.913444 6.217178 4.627498 6.738656 3.993605 3.464656 2.166478 2.603488 8.159549 7.262166 4.972009 8.947072 8.562108 1.102930 8.943148 4.053369 2.315252 7.246165 5.703578 4.658145 5.671867 10.031659 9.424807 0.000000 4.436242 2.632004 4.855127 5.383176 6.198666 4.279118 6.412577 4.445763 2.962100 2.167112 3.206336 7.773064 7.402983 5.679274 8.730443 8.573264 1.104158 8.340204 3.095688 3.382325 7.593258 6.195561 5.616002 6.482073 9.771561 9.523675 1.795496 0.000000 3.827639 2.684236 4.903636 5.317173 6.249558 4.231373 6.405279 4.565645 2.846801 2.185159 3.342600 7.763922 7.492455 5.845374 8.762378 8.647542 1.103984 8.284710 2.824254 3.579936 7.716604 6.599943 5.813870 6.401870 9.799403 9.617810 1.792249 1.761099 0.000000 6.234344 7.873496 5.728142 4.116544 4.666717 5.394674 3.467185 7.097439 6.635340 7.852516 8.013627 2.172813 4.951791 7.752153 2.691810 4.114827 9.200447 1.103352 6.879662 9.062811 6.017842 7.588444 8.834715 7.612073 2.447663 4.786683 10.016998 9.428190 9.383987 0.000000 4.947353 6.323710 4.945007 2.998137 4.214903 4.301870 2.848547 6.312667 5.372763 6.651328 7.016712 2.166765 4.924061 7.216631 3.302995 4.525332 7.896607 1.105253 5.456137 8.090348 5.997981 7.081088 8.236769 7.312661 3.565593 5.424434 8.791077 7.983594 8.094589 1.795717 0.000000 4.637584 6.518932 4.954264 3.011704 4.217674 4.311068 2.854533 6.333069 5.392954 6.690530 7.051145 2.166177 4.921996 7.230230 3.295930 4.519123 7.948706 1.105345 5.471145 8.128633 5.995079 7.308915 8.254665 7.102546 3.554551 5.415543 8.811179 8.247346 7.979320 1.795806 1.766806 0.000000 0.996395 2.368835 5.273009 3.746890 5.928171 3.843481 5.111058 6.029908 3.259775 4.382000 5.640256 5.947013 7.317194 7.507477 7.303222 7.889445 4.714169 5.680887 1.953042 6.533455 8.071650 8.010015 8.067927 7.812639 8.068643 8.979717 5.767494 4.816367 4.225365 6.695309 5.347780 5.090106 0.000000 0.6116084 0.2972019 0.2038905 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= 213 213 213 213 213 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 10153 NPrTT= 52444 LenC2= 9163 LenP2D= 30059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.478036994836 -838.599420793985 -0.121383799149 -838.695212711239 -0.095791917254 -837.961197554521 0.734015156718 -838.824046538606 -0.862848984085 -838.876431809492 -0.052385270886 -838.883882929646 -0.007451120154 -838.884308415753 -0.000425486106 -838.884409077559 -0.000100661807 -838.884416940230 -0.000007862671 -838.884432537903 -0.000015597672 -838.884432224696 0.000000313206 -838.884433008311 -0.000000783615 -838.884433087806 -0.000000079494 -838.884433100293 -0.000000012487 -838.884433101116 -0.000000000824 -838.884433101227 -0.000000000111 -838.884433101257 -0.000000000030 -838.884433101 18 8.355058553915e+02 -4.709643783170e+03 1.657836621470e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.55085947e-01 1.62976156e+00 -4.15871351e-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 8 8 7 7 6 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 0.013859271 -0.007272159 -0.025498309 -0.041968242 -0.016935368 0.051667527 0.001473214 -0.006168729 -0.000045352 0.008667507 -0.009560843 -0.000068779 -0.015898986 -0.003520903 0.000040552 0.006954465 0.016788501 -0.001193670 -0.016598510 0.004029539 0.000157005 0.007119695 -0.003899409 -0.000528611 0.016647811 -0.003857739 0.002081583 -0.000576542 0.010817263 0.003645768 -0.007923387 -0.003426534 0.000075233 -0.006437942 -0.003113034 -0.001303737 -0.006912882 0.009818890 -0.000144010 0.006260655 0.012205495 -0.000036240 0.006658944 0.002946637 -0.000365669 0.012794391 0.003167890 0.000420720 -0.018911685 -0.006125601 0.004380728 -0.005414416 -0.015867629 -0.001240705 0.024674005 0.007055072 -0.032640890 0.000625796 0.003319714 -0.000018639 0.001803637 0.005145059 -0.000133343 0.001922018 -0.000434026 0.001360136 -0.003238047 -0.002599492 0.000106511 0.001778074 -0.000591252 -0.001412236 0.003775428 -0.002729517 -0.000233782 0.002561275 0.002957975 -0.000141285 0.001476993 0.004614198 -0.000027474 0.001809954 0.001130220 -0.001975180 -0.001628141 -0.000255768 -0.003731449 0.005508443 0.000291715 -0.001078297 0.000684488 -0.001958214 0.003727795 -0.000585855 0.001477345 0.000528375 -0.000961427 0.002550703 0.003625720 0.051667527 0.010317017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.894072711314 -838.894103954271 -0.000031242957 -838.894103131659 0.000000822612 -838.894104098021 -0.000000966362 -838.894104126972 -0.000000028950 -838.894104135444 -0.000000008473 -838.894104136113 -0.000000000668 -838.894104136207 -0.000000000094 -838.894104136188 0.000000000020 -838.894104136 9 8.348828655961e+02 -4.695375717696e+03 1.651117158019e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339680. IVT= 163804 IEndB= 163804 NGot= 402653184 MDV= 117565125 LenX= 117565125 LenY= 117517160 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13239 0.85932 0.95824 0.89283 1.22871 1.01962 1.18969 0.43954 0.23102 0.43165 1.13254 0.85916 0.97386 0.87038 1.03827 1.25778 1.07752 0.26322 0.42655 0.35363 1.15923 0.83092 0.83156 0.74339 0.98681 0.99341 1.09980 0.12539 0.10875 0.41464 1.15978 0.83021 0.88521 0.77988 0.89823 1.11722 0.90311 -0.10509 0.25370 0.29106 1.17428 0.81394 0.75694 0.31369 0.81129 0.94111 0.85542 -0.06695 -0.09066 0.21942 1.17440 0.81380 0.77241 0.33299 0.93175 0.78411 0.83713 -0.10256 0.17356 0.21296 1.17433 0.81378 0.75877 0.44907 0.90169 0.88416 0.81625 -0.07179 0.21780 0.23490 1.17441 0.81404 0.76932 0.29067 0.92326 0.84799 0.78177 -0.04508 -0.11524 0.17650 1.17422 0.81386 0.74166 0.50964 0.89747 0.89848 0.84713 -0.02841 -0.12469 0.22695 1.17444 0.81385 0.76016 0.40523 0.91872 0.91292 0.72636 -0.12617 -0.17139 0.19626 1.17429 0.81400 0.74317 0.57113 0.90762 0.92698 0.81325 0.14884 0.19339 0.27252 1.17439 0.81388 0.75569 0.41886 0.91311 0.91174 0.75619 -0.20396 -0.12032 0.19801 1.17432 0.81407 0.74689 0.54618 0.90282 0.93739 0.79408 -0.02176 0.15331 0.26390 1.17416 0.81430 0.72282 0.73774 0.93854 0.87492 0.93297 0.21235 0.16879 0.21710 1.17439 0.81405 0.75118 0.55834 0.93173 0.91034 0.77006 0.16467 0.09486 0.25908 1.17439 0.81412 0.75092 0.54534 0.92334 0.91717 0.76774 0.07148 0.03682 0.25402 1.17417 0.81429 0.72322 0.73406 0.85686 0.94199 0.93983 0.14636 0.21768 0.24195 1.17418 0.81430 0.72397 0.72575 0.93561 0.86691 0.93284 0.22844 0.15595 0.24220 1.17461 0.81376 0.79974 0.30160 0.81705 0.86788 0.75787 0.12902 0.14699 0.12792 0.51492 0.24568 0.51836 0.24392 0.50562 0.24737 0.50948 0.24755 0.50562 0.24818 0.51611 0.25126 0.51585 0.26300 0.51242 0.27520 0.50298 0.22898 0.50633 0.25202 0.51150 0.27816 0.50632 0.25085 0.50610 0.24889 0.47425 0.14896 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 O O N N C 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 -0.383016 -0.252894 -0.293919 -0.013305 0.271520 0.069466 -0.178966 0.382361 0.043700 0.389627 -0.565199 0.382401 -0.311192 -0.793702 -0.428703 -0.255338 -0.790393 -0.800144 0.063567 0.239401 0.237715 0.247009 0.242975 0.246200 0.232629 0.221155 0.212385 0.268036 0.241652 0.210344 0.242828 0.245010 0.376789 0.00000 2.70215172e-01 1.64596262e+00 -2.66033436e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6868 4.1836 -0.6762 4.2932 -105.2821 -93.1652 -115.8572 -4.6333 4.4749 3.0190 -0.5139 11.6029 -11.0890 -4.6333 4.4749 3.0190 43.5804 -5.4786 6.8791 -4.6585 16.7844 -16.5305 -7.4936 -6.7854 -9.5889 -14.6425 -4388.5696 -1914.5566 -184.2282 -134.9838 80.0048 72.5927 16.1679 3.6513 -34.7391 -1047.8991 -843.3494 -409.7181 45.6626 47.3593 4.1315 0 -838.8941041 7.784E-9 3.232E-5 -0.3820989,8.6264914,-8.2443925,-3.4447645,3.3269527,2.2445326 C01 [X(C15H14N2O2)] 0.2702152 1.6459626 -0.2660334 @ -0.000034972 0.000010891 0.000055057 -0.000058648 -0.000022884 0.000031653 -0.000044051 0.000002099 -0.000041119 -0.000062766 0.000083177 -0.000021636 -0.000002871 -0.000076003 0.000012540 0.000045444 -0.000067701 -0.000007468 0.000061644 0.000051590 0.000007670 -0.000009650 0.000043819 0.000025650 -0.000061280 0.000052164 0.000022162 -0.000002712 -0.000074509 -0.000008635 0.000025579 0.000050480 0.000013959 0.000005913 -0.000073729 0.000002838 0.000035640 0.000010623 -0.000018878 -0.000018606 -0.000052001 -0.000009094 -0.000001564 -0.000010736 0.000018300 -0.000015829 0.000012394 -0.000005807 0.000054650 0.000012166 -0.000006091 0.000012372 0.000079337 -0.000021205 0.000093804 -0.000022099 -0.000077310 -0.000012730 -0.000004195 0.000007563 -0.000008713 -0.000005591 0.000001772 0.000004109 0.000013192 0.000004138 -0.000002321 0.000005511 -0.000003594 0.000007821 0.000003584 0.000000108 0.000009317 0.000000485 -0.000003668 0.000008351 -0.000011677 0.000001229 -0.000009825 0.000026444 0.000001290 -0.000017763 0.000016913 0.000006696 -0.000002590 -0.000008880 0.000007727 0.000002256 -0.000017036 -0.000009994 0.000009099 -0.000016433 0.000021149 -0.000020565 -0.000006263 0.000007880 0.000011458 -0.000005132 -0.000014878 240.17269999999985 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000207346 EM64L-G09RevD.01 13-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C15H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12031.inp" -scrdir="/scratch/" chk=000207346-Freq.chk nprocshared=4 mem=3GB #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 000207346 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 16 16 14 14 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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| 0.000134 0.000038 0.066317 0.016012 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.732479e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1370.4815788911 218 512 218 67 67 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 33 33 33 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 0 240.17269999999985 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.313897 0.000000 4.309048 4.875958 0.000000 2.919399 4.181867 2.323202 0.000000 4.994989 5.915091 1.417241 2.353500 0.000000 2.903116 3.639494 1.459362 1.346692 2.299186 0.000000 4.275968 5.522964 2.262086 1.401984 1.438724 2.188721 0.000000 5.081464 5.199985 1.392336 3.629572 2.566029 2.493613 3.640711 0.000000 2.408574 2.444131 2.487758 2.524290 3.651143 1.438572 3.608381 2.878883 0.000000 3.615024 3.014219 2.832181 3.755787 4.222950 2.464480 4.595984 2.489198 1.409740 0.000000 4.777586 4.420270 2.384715 4.145729 3.762523 2.814842 4.568456 1.391776 2.447827 1.435751 0.000000 5.230974 6.670061 3.624994 2.527706 2.494635 3.575855 1.424022 4.965437 4.960905 6.010851 5.973324 0.000000 6.385657 7.310816 2.605508 3.685579 1.415641 3.704843 2.490079 3.327269 5.014491 5.417921 4.688136 2.916429 0.000000 6.544444 6.687268 2.506313 4.822804 3.095184 3.867008 4.458631 1.506319 4.385034 3.878550 2.541499 5.580124 3.195827 0.000000 6.538996 7.902655 4.181016 3.748949 2.799757 4.560162 2.409566 5.352693 5.995651 6.864592 6.555082 1.409236 2.476165 5.592318 0.000000 7.023959 8.176531 3.793463 4.193600 2.405753 4.612010 2.803136 4.693211 6.019042 6.620497 6.024112 2.480525 1.407892 4.588998 1.425767 0.000000 4.189826 2.904949 4.344894 5.086185 5.738371 3.879658 6.053915 3.841798 2.571545 1.515718 2.534207 7.452988 6.918529 5.070626 8.360975 8.134832 0.000000 5.174219 6.790766 4.791715 3.031857 3.876372 4.333466 2.545788 6.179298 5.542533 6.781425 7.012827 1.511953 4.428152 6.965891 2.570814 3.884148 8.110250 0.000000 1.394483 1.258500 3.861181 3.064188 4.832996 2.538543 4.409653 4.368433 1.489576 2.510726 3.818891 5.581225 6.242658 5.874536 6.803874 7.080789 2.979465 5.781879 0.000000 5.716053 5.123941 3.367878 5.237411 4.677415 3.907981 5.602823 2.132774 3.432850 2.184703 1.093151 6.989246 5.428012 2.727068 7.474046 6.812079 2.708965 8.078558 4.691663 0.000000 7.110676 7.854696 2.998133 4.565419 2.211990 4.325677 3.496728 3.258374 5.485755 5.623168 4.646675 4.006958 1.091055 2.636270 3.457853 2.167557 7.064965 5.518836 6.834281 5.195235 0.000000 7.064860 7.148629 2.843630 5.022993 3.098511 4.232889 4.478056 2.171798 4.905511 4.523516 3.267693 5.455333 2.921925 1.105907 5.312272 4.225880 5.745045 6.881011 6.372095 3.486352 2.261141 0.000000 7.132666 7.021182 3.410793 5.725463 4.169639 4.638013 5.496457 2.145026 4.874797 4.064760 2.629717 6.662051 4.280747 1.100887 6.691968 5.662077 4.992330 8.024147 6.338236 2.350126 3.632443 1.785848 0.000000 6.822837 7.285592 2.831926 5.021803 3.103314 4.217054 4.486516 2.171532 4.889203 4.528492 3.278167 5.473244 2.939894 1.105836 5.337518 4.252294 5.760267 6.897876 6.350469 3.504377 2.276165 1.785891 1.786498 0.000000 7.369288 8.819953 5.275669 4.670806 3.895699 5.591050 3.409092 6.444693 7.017155 7.935759 7.651090 2.163844 3.454281 6.626385 1.096318 2.179498 9.423999 2.785376 7.733716 8.568299 4.340738 6.295050 7.721476 6.323503 0.000000 8.110038 9.244196 4.734973 5.288909 3.403706 5.663381 3.898406 5.472130 7.050460 7.563137 6.844656 3.458087 2.163353 5.104001 2.180458 1.095572 9.069955 4.750208 8.154844 7.541310 2.481648 4.638516 6.113815 4.668517 2.490735 0.000000 5.213481 3.995780 4.799992 5.913444 6.217179 4.627499 6.738656 3.993605 3.464656 2.166478 2.603488 8.159549 7.262166 4.972010 8.947071 8.562108 1.102930 8.943148 4.053369 2.315252 7.246165 5.703578 4.658146 5.671867 10.031659 9.424808 0.000000 4.436243 2.632005 4.855128 5.383177 6.198667 4.279119 6.412578 4.445764 2.962101 2.167112 3.206337 7.773065 7.402983 5.679275 8.730443 8.573265 1.104159 8.340205 3.095689 3.382326 7.593259 6.195561 5.616003 6.482073 9.771561 9.523676 1.795496 0.000000 3.827639 2.684237 4.903635 5.317173 6.249558 4.231372 6.405279 4.565645 2.846802 2.185159 3.342600 7.763921 7.492455 5.845374 8.762377 8.647542 1.103984 8.284710 2.824254 3.579936 7.716604 6.599942 5.813870 6.401869 9.799402 9.617810 1.792248 1.761099 0.000000 6.234343 7.873496 5.728142 4.116544 4.666717 5.394674 3.467185 7.097439 6.635340 7.852516 8.013627 2.172813 4.951791 7.752153 2.691811 4.114828 9.200447 1.103352 6.879662 9.062812 6.017842 7.588445 8.834716 7.612073 2.447663 4.786683 10.016998 9.428190 9.383987 0.000000 4.947353 6.323710 4.945007 2.998136 4.214903 4.301870 2.848546 6.312667 5.372762 6.651328 7.016712 2.166765 4.924060 7.216630 3.302995 4.525332 7.896607 1.105252 5.456137 8.090349 5.997980 7.081088 8.236769 7.312660 3.565592 5.424434 8.791077 7.983595 8.094588 1.795717 0.000000 4.637584 6.518931 4.954264 3.011703 4.217674 4.311067 2.854532 6.333068 5.392953 6.690529 7.051144 2.166177 4.921995 7.230230 3.295930 4.519123 7.948705 1.105345 5.471145 8.128632 5.995079 7.308915 8.254665 7.102545 3.554551 5.415543 8.811178 8.247346 7.979319 1.795806 1.766806 0.000000 0.996395 2.368835 5.273010 3.746890 5.928172 3.843481 5.111059 6.029909 3.259776 4.382000 5.640256 5.947013 7.317194 7.507477 7.303222 7.889446 4.714169 5.680888 1.953042 6.533455 8.071650 8.010016 8.067927 7.812639 8.068643 8.979718 5.767494 4.816368 4.225365 6.695309 5.347780 5.090106 0.000000 C15H14N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:18,17,14,16,15,13,11,12,10,8,5,9,7,6,19,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,19.1/rA:33OO1NN2C3C3C3C3C3C3C3C3C3CC3C3CCC3HHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s6;s9;s8s10;s7;s5;s8;s12;s13s15;s10;s12;s1s2s9;s11;s13;s14;s14;s14;s15;s16;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6116084 0.2972019 0.2038905 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= 10153 NPrTT= 52444 LenC2= 9163 LenP2D= 30059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.02D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 212 212 212 212 212 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -838.493115678764 -838.598240038818 -0.105124360055 -838.656733052080 -0.058493013262 -837.968374695447 0.688358356634 -838.847784913892 -0.879410218445 -838.878953615305 -0.031168701413 -838.893062373151 -0.014108757846 -838.894000025239 -0.000937652088 -838.894150099901 -0.000150074661 -838.894163450255 -0.000013350354 -838.894107589461 0.000055860794 -838.894106603482 0.000000985980 -838.894108234591 -0.000001631110 -838.894108254331 -0.000000019740 -838.894108274543 -0.000000020212 -838.894108276023 -0.000000001480 -838.894108276156 -0.000000000133 -838.894108276231 -0.000000000075 -838.894108276205 0.000000000026 -838.894108276 19 8.348828486505e+02 -4.695375725892e+03 1.651117190074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340040. IVT= 164164 IEndB= 164164 NGot= 402653184 MDV= 117564765 LenX= 117564765 LenY= 117516800 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= 23871 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290185714. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 8.48D+02 1.68D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 2.42D+02 2.35D+00. 99 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 1.12D+00 1.08D-01. 99 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.83D-04 2.20D-03. 75 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 9.19D-08 3.47D-05. 17 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 1.49D-11 3.41D-07. 2 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.24D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 490 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 296.266 7.304 215.966 -3.937 0.545 88.609 594.055 18.511 453.456 -21.158 3.323 152.283 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2394S 2017-11-13T22:43:13.000+01:00 -18.80159 -18.76002 -14.08270 -13.98259 -10.03595 -9.98159 -9.97805 -9.94982 -9.94534 -9.93630 -9.92857 -9.92361 -9.92105 -9.91552 -9.91382 -9.90688 -9.90188 -9.89719 -9.88163 -1.01087 -0.95022 -0.92768 -0.84383 -0.78720 -0.76502 -0.73127 -0.69876 -0.69145 -0.66577 -0.64148 -0.61644 -0.60184 -0.58038 -0.56018 -0.54320 -0.51742 -0.48371 -0.47751 -0.45392 -0.44215 -0.43129 -0.41670 -0.40853 -0.40607 -0.39617 -0.39197 -0.38689 -0.38452 -0.37180 -0.36947 -0.36401 -0.35910 -0.34311 -0.33972 -0.33783 -0.32508 -0.31350 -0.31255 -0.31000 -0.29533 -0.27506 -0.26634 -0.23653 -0.22613 -0.21405 -0.21295 -0.18132 -0.09498 -0.05474 -0.03255 -0.01509 -0.00143 0.04702 0.06323 0.07349 0.08126 0.09772 0.10194 0.10772 0.11037 0.11679 0.12595 0.13541 0.13782 0.14510 0.14622 0.15785 0.15897 0.16545 0.16689 0.17279 0.17462 0.18906 0.18998 0.19701 0.21894 0.22073 0.22183 0.23165 0.24064 0.24154 0.24634 0.25283 0.25553 0.26259 0.26884 0.27236 0.28992 0.29074 0.29910 0.29937 0.30999 0.31693 0.32185 0.33304 0.34605 0.34998 0.36276 0.36796 0.37300 0.37478 0.38072 0.38241 0.39489 0.39579 0.40563 0.41005 0.41105 0.41698 0.43260 0.43545 0.45315 0.45600 0.45811 0.46441 0.47036 0.47555 0.48196 0.50210 0.52971 0.54222 0.55310 0.56116 0.58259 0.59841 0.60375 0.61071 0.62076 0.63538 0.64719 0.65208 0.67230 0.68224 0.69623 0.70127 0.72720 0.73495 0.75821 0.77297 0.80998 0.82071 0.83088 0.86245 0.88324 0.89100 0.89690 0.90314 0.94533 0.95930 0.96986 0.98086 0.99866 1.01092 1.02160 1.06018 1.06141 1.06998 1.07541 1.08409 1.10091 1.10206 1.11188 1.12191 1.15724 1.16078 1.17400 1.18131 1.19361 1.20648 1.23304 1.30488 1.32611 1.34385 1.38158 1.44213 1.48642 1.56287 1.58233 1.71832 22.28684 22.39800 22.48003 22.54264 22.56205 22.60036 22.60742 22.61905 22.63781 22.64427 22.67773 22.69759 22.70471 22.76061 22.80055 31.48944 31.60119 41.45660 41.55278 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 O O N N C 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 -0.383013 -0.252894 -0.293796 -0.013328 0.271571 0.069354 -0.179007 0.382222 0.043823 0.389577 -0.565117 0.382445 -0.311158 -0.793708 -0.428735 -0.255343 -0.790457 -0.800168 0.063543 0.239389 0.237710 0.247015 0.242978 0.246203 0.232624 0.221156 0.212405 0.268054 0.241674 0.210340 0.242836 0.245013 0.376792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C C C C C C C -0.006221 -0.252894 -0.293796 -0.013328 0.271571 0.069354 -0.179007 0.382222 0.043823 0.389577 -0.325728 0.382445 -0.073447 -0.057512 -0.196111 -0.034187 -0.068324 -0.101980 0.063543 0.00000 -3.12251273e-01 1.62772283e+00 3.25766330e-01 2.96265734e+02 7.30449206e+00 2.15966253e+02 -3.93699622e+00 5.45379702e-01 8.86087963e+01 -5.8227 -0.0005 -0.0004 -0.0003 2.8089 6.5473 41.8160 56.1156 69.9866 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 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 41.8001 56.1082 69.9625 93.8625 94.0250 99.3727 127.5703 190.3451 194.9080 210.2974 243.1202 261.7270 287.2468 294.1953 299.3783 333.1619 347.3664 360.4339 408.5282 484.5506 507.1075 521.5863 533.3152 543.5578 554.6618 575.5883 603.4070 623.6651 629.2635 656.7220 677.0056 711.0534 756.1967 766.4619 776.7475 784.5392 849.8146 850.2389 886.3534 921.4487 956.9310 957.3508 988.6838 1004.9818 1034.3767 1037.8362 1045.8961 1047.7112 1049.6303 1081.2724 1090.7919 1118.3451 1183.4745 1201.9033 1223.1151 1246.8735 1276.8554 1291.1131 1327.5193 1364.5447 1386.9973 1400.1623 1403.0170 1406.1455 1412.3044 1425.0445 1451.9601 1456.2760 1467.6495 1469.9757 1473.1510 1485.4556 1491.8603 1514.8764 1532.1843 1597.4081 1603.0702 1615.6199 1630.5983 2983.0064 2984.8694 2995.3317 3061.0164 3064.6590 3079.6489 3092.5859 3097.4157 3110.1444 3126.9583 3150.4152 3166.0803 3192.0853 3505.0347 9.6792 4.1936 3.2277 1.1352 1.2370 2.3642 5.2748 3.4516 3.0973 4.0349 4.0790 3.3244 1.3456 2.9118 3.5562 4.3885 5.5767 4.8803 4.2160 4.1105 4.6820 3.1325 2.7476 5.2533 3.9532 3.0235 2.5879 2.9452 4.5309 5.4396 5.4237 6.8730 1.4175 5.8704 7.8627 4.3910 3.2025 1.4714 1.3330 4.9426 2.1063 1.3495 2.0768 4.5938 1.5689 1.6141 2.8745 1.5523 1.5338 2.3277 1.9723 3.3221 1.2187 2.7946 2.2926 4.0351 1.8192 2.2342 4.0805 5.6193 3.1831 1.3849 1.2752 1.3117 2.2305 3.4878 1.1116 1.0452 1.1495 1.0455 1.2006 1.2644 3.0458 4.8043 6.4043 7.4965 6.7351 7.9662 7.6897 1.0385 1.0363 1.0365 1.0977 1.0967 1.0964 1.1005 1.1011 1.0976 1.0874 1.0937 1.0918 1.0943 1.0639 0.0100 0.0078 0.0093 0.0059 0.0064 0.0138 0.0506 0.0737 0.0693 0.1051 0.1421 0.1342 0.0654 0.1485 0.1878 0.2870 0.3965 0.3735 0.4146 0.5686 0.7094 0.5021 0.4604 0.9145 0.7166 0.5902 0.5552 0.6749 1.0571 1.3822 1.4646 2.0474 0.4776 2.0319 2.7950 1.5924 1.3627 0.6267 0.6170 2.4726 1.1364 0.7288 1.1961 2.7336 0.9890 1.0243 1.8527 1.0039 0.9956 1.6034 1.3827 2.4480 1.0057 2.3785 2.0208 3.6961 1.7475 2.1943 4.2368 6.1646 3.6079 1.5996 1.4789 1.5281 2.6212 4.1730 1.3807 1.3059 1.4588 1.3311 1.5351 1.6438 3.9940 6.4959 8.8581 11.2704 10.1976 12.2513 12.0464 5.4444 5.4401 5.4792 6.0601 6.0687 6.1266 6.2015 6.2239 6.2557 6.2646 6.3959 6.4480 6.5694 7.7005 2.0915 0.2591 0.4732 2.7582 0.0813 4.8938 0.1298 0.0057 2.7548 2.0944 0.4649 0.5018 0.5203 2.1299 0.2991 2.0655 1.8829 1.5754 4.6316 10.4975 0.2415 12.8192 22.2050 11.5578 26.1528 9.8485 29.8277 39.0037 11.5072 14.9585 8.4164 13.5630 58.9889 5.1472 6.9089 6.6287 7.2325 14.7872 0.2844 0.3386 2.1021 0.6889 18.7037 129.8739 25.4050 14.6152 18.1067 8.2904 5.9805 21.3058 101.9298 23.2291 2.5073 49.7380 18.4668 34.9651 17.6672 45.8541 27.1098 70.6726 14.2697 34.8786 26.8596 11.4766 3.1809 51.6337 26.7245 13.4504 11.2997 19.5015 42.6359 17.0505 3.2962 28.9446 116.5057 27.2067 50.6820 179.4733 198.8852 12.3706 29.4380 19.4963 9.5695 14.1230 8.5772 24.9168 22.5528 16.8313 13.3253 25.6364 9.3762 14.6909 33.1284 8 8 7 7 6 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 0.24 0.21 0.44 -0.31 -0.17 -0.35 0.00 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.03 0.01 -0.01 -0.01 0.01 0.01 0.05 -0.01 0.02 0.02 0.00 0.01 -0.01 0.01 0.01 0.02 0.02 -0.01 -0.07 0.00 -0.01 0.01 0.00 0.01 0.09 0.01 -0.02 -0.08 0.00 -0.02 -0.04 0.00 -0.05 -0.06 0.03 -0.01 -0.12 -0.04 0.00 0.00 0.01 0.01 0.02 -0.01 -0.01 0.03 0.00 0.03 0.10 0.00 0.01 0.12 0.00 -0.02 0.10 0.02 -0.02 -0.13 0.00 -0.02 -0.05 0.05 -0.04 -0.20 -0.05 -0.19 -0.03 0.00 0.04 0.03 0.03 -0.01 -0.17 0.06 0.02 -0.11 0.00 -0.04 -0.12 0.12 0.14 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