Gaussian 09 GINC-KIMIK2022 CBGUSER 000178620 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 259.15736099999987 0 1 AuxInfo=1/0/N:17,16,14,15,12,13,10,11,8,9,7,6,3,4,5,2,1/E:(3,4)(5,6)(7,8)(9,10)(14,15)/CRV:13.1,14.1,15.1,16.4/rA:38SP4O1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s1;s1;s2;s2;s6;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25735.inp" -scrdir="/scratch/" chk=000178620.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000178620 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 32 31 16 16 16 14 14 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 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 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 R37 R38 R39 1 1 1 1 2 2 2 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 2 4 5 17 3 6 7 8 9 10 11 12 18 19 13 20 21 14 22 23 15 24 25 13 26 27 28 29 16 30 31 16 32 33 34 35 36 37 38 2.0875 1.4492 1.4492 1.7709 1.509 1.6493 1.6619 1.4611 1.4629 1.4691 1.4692 1.5149 1.0964 1.0938 1.5224 1.089 1.0951 1.5272 1.0949 1.0953 1.5273 1.0958 1.0957 1.52 1.094 1.0971 1.0954 1.0956 1.5227 1.0958 1.0975 1.5227 1.0975 1.0958 1.0953 1.0969 1.0934 1.0866 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 4 4 5 1 1 1 3 3 6 2 2 8 2 2 10 6 6 6 12 12 18 6 6 6 13 13 20 7 7 7 14 14 22 7 7 7 15 15 24 8 8 8 13 13 26 9 9 9 12 12 28 10 10 10 16 16 30 11 11 11 16 16 32 14 14 14 15 15 34 1 1 1 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 5 17 5 17 17 3 6 7 6 7 7 8 9 9 10 11 11 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 16 30 31 30 31 31 16 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 106.1296 105.8038 106.513 121.3912 108.095 108.0174 107.1943 107.6867 107.2155 114.5226 114.3841 105.4572 119.2737 119.0823 105.667 116.2562 116.2499 110.9143 103.0648 110.5977 112.5133 110.8627 111.1693 108.5866 105.6437 110.9914 111.6117 108.0374 110.5911 109.8388 112.3461 110.6609 110.3049 107.838 108.173 107.3401 112.3747 110.2891 109.5956 109.6426 107.8056 106.9564 104.3567 112.413 110.2408 112.2358 109.629 107.942 105.3121 112.0382 110.3144 110.6455 110.6791 107.8764 111.3232 109.7861 109.4907 109.6833 109.5062 106.9496 111.356 109.4987 109.7753 109.4463 109.7324 106.9281 110.1549 110.1335 109.6068 110.1381 109.5978 107.1578 107.457 111.0508 109.1 108.2437 109.0681 111.803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 4 4 4 5 5 5 17 17 17 2 2 2 4 4 4 5 5 5 1 1 3 3 7 7 1 1 3 3 6 6 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 6 7 3 6 7 3 6 7 36 37 38 36 37 38 36 37 38 8 9 8 9 8 9 10 11 10 11 10 11 12 18 19 12 18 19 13 20 21 13 20 21 14 22 23 14 22 23 15 24 25 15 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 16 30 31 16 30 31 16 30 31 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 15 34 35 15 34 35 15 34 35 14 34 35 14 34 35 14 34 35 -171.7723 -48.0821 64.9761 58.0336 -178.2763 -65.218 -56.7503 66.9398 179.9981 155.0422 -86.7495 36.9226 -91.2727 26.9355 150.6077 41.7679 159.9762 -76.3517 174.2381 -54.0007 -66.6499 65.1113 60.0027 -168.2361 -54.5713 78.8269 -173.2723 -39.874 59.9906 -166.6111 178.2195 59.6794 -61.9465 40.8319 -77.7082 160.666 -168.7766 74.361 -48.5264 -31.2909 -148.1532 88.9593 -167.5457 -46.9502 71.6804 56.6913 177.2868 -64.0827 167.6116 -69.7216 47.7727 -56.6224 66.0444 -176.4612 -34.0506 -155.9278 83.5922 84.3044 -37.5728 -158.0528 -154.8066 83.3162 -37.1638 9.1852 -111.1601 128.6424 128.029 7.6837 -112.5138 -111.7314 127.9232 7.7258 -55.4304 -177.0775 65.7943 -177.6409 60.7119 -56.4163 66.5633 -55.0838 -172.212 55.2952 -65.8809 177.0186 -67.7354 171.0885 53.9881 176.1687 54.9925 -62.1079 15.17 136.4282 -104.0446 137.1639 -101.578 17.9493 -102.8927 18.3654 137.8927 52.6812 174.3608 -67.9847 174.3881 -63.9323 53.7222 -68.5344 53.1453 170.7997 -52.6178 -174.2948 68.0535 68.5889 -53.088 -170.7398 -174.3661 63.9569 -53.6948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 11628 NPrTT= 56363 LenC2= 10693 LenP2D= 33215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.20D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00115 0.00232 0.00274 0.00509 0.00607 0.00697 0.00942 0.01098 0.01229 0.02176 0.02411 0.02714 0.02876 0.03042 0.04156 0.04476 0.04618 0.04911 0.05013 0.05048 0.05128 0.05287 0.05651 0.05683 0.05938 0.06025 0.06087 0.06204 0.06265 0.06501 0.06610 0.06678 0.06851 0.06899 0.06969 0.07024 0.07298 0.07754 0.08050 0.08066 0.08099 0.08194 0.08341 0.08531 0.08923 0.08956 0.09137 0.09225 0.09502 0.09927 0.10658 0.11309 0.11639 0.12020 0.12406 0.15079 0.15720 0.15901 0.15998 0.16070 0.16320 0.17784 0.18559 0.20754 0.21439 0.22009 0.22299 0.22858 0.23400 0.26741 0.28307 0.28588 0.29098 0.29242 0.29338 0.29849 0.30574 0.33953 0.33976 0.34016 0.34032 0.34056 0.34099 0.34146 0.34159 0.34166 0.34175 0.34203 0.34208 0.34231 0.34251 0.34290 0.34362 0.34407 0.34431 0.34519 0.34747 0.34924 0.35243 0.35266 0.35935 0.36409 0.38108 0.41801 0.58686 0.67964 0.95550 RFO step: Lambda=-6.71990402D-08. 1 2 0.00069703 0.00000069 0.00000054 0.00000034 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 R37 R38 R39 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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5.02430 3.12138 3.12569 3.63395 3.04009 3.24139 3.27029 2.82657 2.84486 2.82134 2.81144 2.92078 2.09564 2.08393 2.92422 2.08689 2.08960 2.91705 2.08633 2.09434 2.91886 2.09918 2.08540 2.92880 2.08515 2.08793 2.08368 2.08880 2.92470 2.09128 2.09421 2.92281 2.09213 2.09153 2.08979 2.09612 2.07756 2.07546 2.07544 1.99425 1.83864 1.84000 2.08045 1.84846 1.84294 1.86515 1.76971 1.79596 2.12336 2.01305 1.85337 2.21049 2.09296 1.95795 2.11222 2.07181 1.99557 1.78857 1.93163 1.94825 1.94212 1.96362 1.88928 1.79949 1.91529 1.93350 1.96410 1.95229 1.89786 1.90471 1.90654 1.90120 1.94695 1.93502 1.86859 1.90288 1.91199 1.89726 1.91524 1.94686 1.88933 1.80737 1.95057 1.91854 1.97088 1.92304 1.89253 1.80974 1.94850 1.92626 1.96696 1.92223 1.88978 1.93283 1.89783 1.91166 1.93078 1.91166 1.87816 1.93542 1.90235 1.89731 1.91851 1.93072 1.87834 1.93182 1.92522 1.90510 1.92659 1.90732 1.86645 1.83138 1.86617 1.86534 1.96438 1.96634 1.95959 -2.04478 0.19553 2.11109 1.92173 -2.12114 -0.20558 -0.02255 2.21776 -2.14987 3.02260 -1.17080 0.93096 -1.14073 0.94904 3.05081 1.08137 -3.11204 -1.01027 2.41466 -0.96783 -1.80616 1.09453 0.54369 -2.83881 -0.88452 1.75711 -2.90844 -0.26682 0.96757 -2.67399 -3.08341 1.12752 -0.97803 0.28339 -1.78886 2.38877 -2.79867 1.38830 -0.70752 0.13472 -1.96149 2.22588 -2.58552 -0.45273 1.58284 1.03575 -3.11465 -1.07909 2.57467 -1.61240 0.44892 -1.03469 1.06142 3.12274 -0.58551 -2.71211 1.46878 1.47934 -0.64726 -2.74955 -2.68024 1.47635 -0.62595 -0.49792 -2.62017 1.56032 1.56443 -0.55782 -2.66051 -2.57608 1.58485 -0.51784 -0.96803 -3.09299 1.14218 -3.07630 1.08194 -0.96608 1.12608 -0.99888 -3.04689 0.97031 -1.14399 3.09648 -1.12380 3.04509 1.00238 3.06572 0.95142 -1.09128 0.68285 2.79270 -1.37819 2.79581 -1.37753 0.73477 -1.36830 0.74156 2.85385 0.95779 3.09515 -1.14215 3.06328 -1.08254 0.96334 -1.15243 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-0.00089 -0.00078 -0.00090 -0.00079 0.00217 0.00215 0.00214 0.00212 0.00210 0.00208 0.00208 0.00206 0.00205 -0.00189 0.00134 -0.00186 0.00136 -0.00215 0.00107 0.00060 -0.00093 0.00085 -0.00068 0.00131 -0.00022 0.00090 0.00079 0.00091 -0.00212 -0.00224 -0.00211 -0.00073 -0.00064 -0.00075 0.00208 0.00217 0.00206 -0.00088 -0.00095 -0.00087 0.00056 0.00049 0.00056 0.00101 0.00106 0.00113 -0.00041 -0.00036 -0.00029 0.00128 0.00135 0.00143 0.00120 0.00126 0.00135 0.00109 0.00115 0.00123 -0.00115 -0.00109 -0.00116 -0.00100 -0.00094 -0.00101 -0.00106 -0.00101 -0.00107 -0.00027 -0.00026 -0.00023 -0.00023 -0.00021 -0.00019 -0.00031 -0.00029 -0.00027 0.00004 0.00003 0.00008 0.00008 0.00006 0.00011 -0.00001 -0.00003 0.00002 -0.00008 -0.00014 -0.00003 -0.00017 -0.00023 -0.00012 -0.00025 -0.00031 -0.00020 -0.00019 -0.00028 -0.00029 -0.00018 -0.00026 -0.00028 -0.00017 -0.00026 -0.00028 0.00028 0.00035 0.00036 0.00025 0.00032 0.00033 0.00019 0.00026 0.00028 5.02491 3.12149 3.12571 3.63375 3.03983 3.24121 3.27063 2.82651 2.84478 2.82152 2.81161 2.92088 2.09560 2.08397 2.92412 2.08692 2.08960 2.91702 2.08634 2.09434 2.91885 2.09915 2.08540 2.92883 2.08516 2.08791 2.08369 2.08878 2.92469 2.09129 2.09421 2.92282 2.09213 2.09154 2.08980 2.09611 2.07757 2.07547 2.07543 1.99433 1.83885 1.83969 2.08044 1.84848 1.84289 1.86488 1.77038 1.79601 2.12306 2.01314 1.85326 2.21077 2.09316 1.95806 2.11200 2.07165 1.99530 1.78876 1.93143 1.94838 1.94221 1.96348 1.88922 1.79939 1.91552 1.93346 1.96398 1.95234 1.89785 1.90460 1.90657 1.90120 1.94694 1.93508 1.86864 1.90276 1.91195 1.89732 1.91536 1.94679 1.88938 1.80750 1.95046 1.91861 1.97081 1.92308 1.89248 1.80966 1.94849 1.92624 1.96696 1.92227 1.88984 1.93284 1.89786 1.91162 1.93075 1.91171 1.87815 1.93553 1.90227 1.89734 1.91851 1.93067 1.87832 1.93188 1.92518 1.90512 1.92652 1.90737 1.86645 1.83144 1.86632 1.86533 1.96427 1.96635 1.95952 -2.04543 0.19476 2.11044 1.92085 -2.12214 -0.20647 -0.02334 2.21686 -2.15065 3.02478 -1.16865 0.93310 -1.13862 0.95114 3.05289 1.08346 -3.10997 -1.00822 2.41278 -0.96649 -1.80803 1.09589 0.54153 -2.83773 -0.88392 1.75618 -2.90760 -0.26750 0.96888 -2.67420 -3.08250 1.12831 -0.97712 0.28127 -1.79110 2.38666 -2.79940 1.38766 -0.70826 0.13679 -1.95932 2.22793 -2.58639 -0.45368 1.58196 1.03631 -3.11416 -1.07852 2.57568 -1.61133 0.45006 -1.03510 1.06107 3.12245 -0.58423 -2.71077 1.47020 1.48054 -0.64600 -2.74821 -2.67915 1.47750 -0.62472 -0.49906 -2.62127 1.55917 1.56344 -0.55877 -2.66152 -2.57714 1.58384 -0.51891 -0.96830 -3.09324 1.14195 -3.07652 1.08172 -0.96627 1.12576 -0.99917 -3.04717 0.97035 -1.14397 3.09656 -1.12372 3.04515 1.00249 3.06571 0.95139 -1.09126 0.68277 2.79257 -1.37821 2.79563 -1.37776 0.73465 -1.36855 0.74125 2.85365 0.95760 3.09487 -1.14244 3.06310 -1.08281 0.96306 -1.15260 0.98467 3.03054 -0.95890 -3.09539 1.13980 1.14581 -0.99068 -3.03867 -3.06549 1.08120 -0.96679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000012 0.003825 0.000697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.713454e-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 R37 R38 R39 1 1 1 1 2 2 2 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 2 4 5 17 3 6 7 8 9 10 11 12 18 19 13 20 21 14 22 23 15 24 25 13 26 27 28 29 16 30 31 16 32 33 34 35 36 37 38 2.6587 1.6518 1.654 1.923 1.6087 1.7153 1.7306 1.4958 1.5054 1.493 1.4878 1.5456 1.109 1.1028 1.5474 1.1043 1.1058 1.5436 1.104 1.1083 1.5446 1.1108 1.1035 1.5499 1.1034 1.1049 1.1026 1.1053 1.5477 1.1067 1.1082 1.5467 1.1071 1.1068 1.1059 1.1092 1.0994 1.0983 1.0983 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 2 2 2 4 4 5 1 1 1 3 3 6 2 2 8 2 2 10 6 6 6 12 12 18 6 6 6 13 13 20 7 7 7 14 14 22 7 7 7 15 15 24 8 8 8 13 13 26 9 9 9 12 12 28 10 10 10 16 16 30 11 11 11 16 16 32 14 14 14 15 15 34 1 1 1 36 36 37 1 1 1 1 1 1 2 2 2 2 2 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 4 5 17 5 17 17 3 6 7 6 7 7 8 9 9 10 11 11 12 18 19 18 19 19 13 20 21 20 21 21 14 22 23 22 23 23 15 24 25 24 25 25 13 26 27 26 27 27 12 28 29 28 29 29 16 30 31 30 31 31 16 32 33 32 33 33 15 34 35 34 35 35 36 37 38 37 38 38 114.2619 105.3461 105.4241 119.2007 105.9091 105.5929 106.865 101.3972 102.9011 121.6596 115.3393 106.1903 126.652 119.918 112.182 121.0215 118.7058 114.3377 102.4775 110.6742 111.6266 111.2751 112.5073 108.2478 103.1034 109.7381 110.7814 112.5347 111.8579 108.7395 109.132 109.2366 108.9306 111.5521 110.8687 107.0625 109.0267 109.5488 108.7053 109.7354 111.5466 108.2506 103.5549 111.7595 109.9242 112.9233 110.1821 108.4338 103.6904 111.6407 110.3667 112.6986 110.1357 108.2763 110.7433 108.7378 109.5303 110.6253 109.5301 107.6108 110.8914 108.9966 108.7078 109.9226 110.622 107.6208 110.6854 110.307 109.1542 110.3856 109.2813 106.9398 104.9302 106.9237 106.876 112.5505 112.6632 112.2763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 4 4 4 5 5 5 17 17 17 2 2 2 4 4 4 5 5 5 1 1 3 3 7 7 1 1 3 3 6 6 2 2 2 9 9 9 2 2 2 8 8 8 2 2 2 11 11 11 2 2 2 10 10 10 6 6 6 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 2 2 2 2 2 2 2 2 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 3 6 7 3 6 7 3 6 7 36 37 38 36 37 38 36 37 38 8 9 8 9 8 9 10 11 10 11 10 11 12 18 19 12 18 19 13 20 21 13 20 21 14 22 23 14 22 23 15 24 25 15 24 25 13 26 27 13 26 27 13 26 27 12 28 29 12 28 29 12 28 29 16 30 31 16 30 31 16 30 31 16 32 33 16 32 33 16 32 33 9 28 29 9 28 29 9 28 29 15 34 35 15 34 35 15 34 35 14 34 35 14 34 35 14 34 -117.1574 11.2029 120.9565 110.1072 -121.5325 -11.7789 -1.2923 127.068 -123.1783 173.1825 -67.0821 53.3403 -65.3593 54.3761 174.7985 61.9581 -178.3065 -57.8841 138.3501 -55.4523 -103.4856 62.712 31.1509 -162.6515 -50.6793 100.6748 -166.6415 -15.2875 55.4379 -153.2081 -176.6663 64.6023 -56.037 16.2372 -102.4942 136.8665 -160.3522 79.5439 -40.5377 7.7188 -112.3851 127.5333 -148.1392 -25.9395 90.6898 59.344 -178.4564 -61.827 147.518 -92.3835 25.7213 -59.2835 60.815 178.9199 -33.5474 -155.3927 84.1546 84.7601 -37.0852 -157.5379 -153.5663 84.5883 -35.8643 -28.5286 -150.1248 89.3999 89.6354 -31.9609 -152.4361 -147.5987 90.805 -29.6702 -55.4642 -177.215 65.4423 -176.2587 61.9905 -55.3522 64.5194 -57.2315 -174.5741 55.5944 -65.546 177.4154 -64.3889 174.4706 57.4321 175.653 54.5125 -62.526 39.1245 160.0101 -78.9642 160.1879 -78.9265 42.0992 -78.3976 42.488 163.5137 54.8773 177.3391 -65.4403 175.513 -62.0252 55.1953 -66.0293 56.4325 173.6531 -54.9569 -177.3729 65.2849 65.6362 -56.7798 -174.122 -175.6509 61.9332 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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4.099592 4.492628 7.389738 6.007237 4.814434 2.750833 4.552233 6.291553 3.378874 2.173646 6.064768 6.823986 2.835565 1.107107 2.187438 7.201142 4.219129 4.087233 6.873974 6.609923 4.196737 4.060987 3.093008 2.497828 6.412822 6.497670 7.876035 6.913333 3.856460 2.674926 0.000000 6.453979 4.863575 5.068083 7.869290 5.907119 5.987020 3.421890 6.027398 7.432220 3.951935 2.169656 7.557210 8.209396 3.510956 1.106789 2.196145 7.223577 5.830903 5.529332 7.875716 7.659499 4.995463 4.180607 2.487245 2.544039 8.031029 7.888895 9.235718 8.365128 4.361182 3.853133 1.786763 0.000000 7.003648 5.607911 6.435002 8.093429 6.297630 6.177077 3.903294 5.778109 7.665414 3.506025 3.508472 7.115391 8.170776 2.192319 2.192441 1.105871 8.303963 5.789869 4.904618 7.980898 8.227601 4.364309 3.853836 3.838827 4.364980 7.458731 7.193179 9.097774 8.517183 2.555203 2.503526 2.511545 2.554896 0.000000 5.846119 5.019341 5.869568 7.058719 4.868385 5.907831 3.328750 5.923981 7.322724 2.822758 2.825825 7.273261 8.126264 2.179966 2.180735 1.109218 7.054749 6.151243 5.118828 7.458757 7.822537 3.842555 2.667574 2.651951 3.847382 7.853236 7.246821 9.001603 8.592736 2.495691 3.093892 3.097206 2.498108 1.779922 0.000000 2.448674 4.646703 4.739873 3.052065 3.017028 5.612864 5.561754 7.051562 5.528644 5.952589 6.000927 7.648473 7.054498 7.453140 7.492522 7.853928 1.099396 7.657677 7.282005 5.023971 5.260566 5.922281 5.460793 5.533899 6.008197 8.731889 7.597656 7.385913 7.597323 7.913514 8.044188 8.074147 7.978969 8.959499 7.583812 0.000000 2.476647 3.778505 3.551428 2.991424 3.769669 4.600502 5.138862 6.095655 4.313891 5.856396 5.698906 6.638468 5.814067 7.350571 7.223771 7.820915 1.098286 6.558709 6.569772 4.051668 3.776595 5.744088 5.697515 5.552622 5.470504 7.666739 6.804028 6.195541 6.175967 7.984870 7.712691 7.576471 7.785699 8.905258 7.800547 1.827844 0.000000 2.475962 3.626745 3.315152 3.770142 3.013206 4.987295 4.484805 6.388908 5.236395 5.249408 4.630830 7.277821 6.769983 6.648791 6.163972 6.806380 1.098276 6.777587 6.634795 5.086486 4.860617 5.471141 4.897627 4.228577 4.429290 8.294845 7.443776 7.346419 7.130370 7.311853 7.185782 6.707624 6.545659 7.895975 6.624477 1.829035 1.823989 0.000000 0.4092764 0.3293276 0.2344329 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= 224 224 224 224 224 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11628 NPrTT= 56363 LenC2= 10529 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.41D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 221 221 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1465.89364737370 -1465.51740615480 0.376241218904 -1466.33695042446 -0.819544269659 -1466.56969299713 -0.232742572677 -1466.71421587664 -0.144522879506 -1466.74130616052 -0.027090283881 -1466.74459681071 -0.003290650187 -1466.74598901922 -0.001392208519 -1466.74605523633 -0.000066217106 -1466.74606643027 -0.000011193934 -1466.74617880377 -0.000112373503 -1466.74617769529 0.000001108479 -1466.74617994104 -0.000002245752 -1466.74618014296 -0.000000201919 -1466.74618030292 -0.000000159958 -1466.74618030633 -0.000000003413 -1466.74618030759 -0.000000001258 -1466.74618030762 -0.000000000025 -1466.74618030768 -0.000000000061 -1466.74618030764 0.000000000041 -1466.74618031 20 1.464223152595e+03 -7.027306690526e+03 2.310141411087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08460518e+00 1.37320963e+00 -3.74954396e-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 36 37 38 16 15 8 8 8 7 7 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 1 1 1 0.107505315 0.004826995 0.048762807 -0.007685685 0.065609984 0.013761289 0.011039482 -0.030212214 0.094716580 -0.002127648 0.049221238 -0.196387296 -0.143094586 -0.114617159 0.070400120 0.022011016 0.019712367 -0.026593577 -0.030835826 0.015420410 -0.014470086 -0.011691013 0.020140305 0.003258900 0.009074583 -0.011894917 -0.011252995 -0.003354418 0.013402350 -0.020599897 -0.011462518 -0.003923133 0.021020330 0.000551325 0.014370520 -0.006611383 0.017264796 0.003419598 -0.000757172 -0.000275381 0.003794337 0.002624541 0.000833622 0.004056046 0.000224024 -0.004971849 0.002022620 -0.001215030 0.040791827 -0.029740579 0.012560620 0.000740216 0.000897569 0.010466128 -0.006883907 -0.000545141 0.000948972 -0.001641436 -0.008475971 -0.004166078 0.003022652 -0.005480095 0.008056519 0.007433862 -0.001536689 -0.000065499 -0.001503256 -0.008436432 -0.005672062 -0.003069639 -0.008723830 -0.004507215 0.005453367 -0.002151645 0.004137977 0.000820890 0.005601662 0.003242939 -0.003144859 0.002554518 -0.002886090 0.002809738 -0.001489975 -0.003386895 0.005368344 -0.000615566 0.002069312 0.001882816 -0.000270301 -0.007321166 0.001964124 0.006378741 0.002925085 0.002162254 0.005590153 0.003392926 -0.002963038 -0.005020234 0.004790660 -0.006194077 0.003768076 -0.001081719 -0.002387957 -0.006619490 -0.003615644 -0.003121281 -0.006057220 -0.000097889 0.003055098 0.004492148 -0.002888209 0.002623045 0.000530954 0.006216173 0.196387296 0.032140466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.89865323838 -1466.89867117311 -0.000017934730 -1466.89865745182 0.000013721294 -1466.89867140809 -0.000013956266 -1466.89867202647 -0.000000618385 -1466.89867209777 -0.000000071299 -1466.89867210506 -0.000000007290 -1466.89867210690 -0.000000001834 -1466.89867210715 -0.000000000255 -1466.89867210719 -0.000000000037 -1466.89867211 10 1.461173448034e+03 -6.790844702713e+03 2.194642682780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 0.74112 1.22725 0.97875 1.00564 1.14974 0.64470 1.79443 1.79893 1.79682 0.20896 0.21029 0.21011 0.67207 0.70872 0.68507 0.26765 0.59539 0.47448 0.74229 1.22723 0.95532 1.02631 1.00964 0.42795 1.82826 1.83013 1.83110 0.16645 0.16604 0.16501 0.53741 0.55761 0.57528 0.25247 0.33987 0.22825 1.13276 0.85902 0.96908 1.00849 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0.12322 1.17430 0.81428 0.72360 0.62032 0.88071 0.91704 0.85812 0.14291 0.20395 0.06982 1.17433 0.81427 0.73559 0.79113 0.95395 0.82209 0.90408 0.21929 0.16604 0.17284 0.51430 0.25638 0.51801 0.24279 0.50871 0.19921 0.51480 0.24884 0.51544 0.25043 0.50655 0.20160 0.51095 0.25772 0.51108 0.23248 0.51260 0.25608 0.51308 0.25511 0.51267 0.24881 0.51401 0.26406 0.51208 0.27718 0.51284 0.28946 0.51206 0.28256 0.51234 0.27920 0.51486 0.26309 0.51216 0.28475 0.50120 0.21369 0.50265 0.23320 0.50199 0.22816 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 36 37 38 S P O O O N N 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 H H H 0.829891 1.133364 -0.580671 -0.582396 -0.591546 -0.580171 -0.513288 -0.296062 -0.316968 -0.378021 -0.353202 -0.439480 -0.437390 -0.372204 -0.364014 -0.405065 -0.753613 0.229327 0.239197 0.292079 0.236356 0.234131 0.291856 0.231330 0.256439 0.231318 0.231811 0.238520 0.221927 0.210745 0.197693 0.205386 0.208463 0.222056 0.203089 0.285111 0.264148 0.269854 0.00000 -4.28217150e-01 1.96175737e+00 8.26510347e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0884 4.9863 2.1008 5.5191 -108.3390 -111.9323 -135.9474 2.3316 1.7367 -10.3072 10.4006 6.8073 -17.2079 2.3316 1.7367 -10.3072 -79.2777 40.4308 32.1655 2.7912 43.3514 31.2542 -48.9009 57.1454 36.0143 -5.2852 -3242.0792 -2416.1205 -1038.7420 165.7881 157.3108 44.4818 -150.4447 139.1606 -137.4020 -980.8966 -744.1569 -661.6511 -87.9559 49.6021 71.3811 0 -1466.8986721 9.344E-9 2.291E-5 7.7325715,5.0610456,-12.7936171,1.7334751,1.2912031,-7.6631168 C01 [X(C10H21N2O3P1S1)] -0.4282172 1.9617574 0.8265103 @ 0.000015900 -0.000075011 0.000040625 0.000034157 -0.000001808 0.000080529 0.000009087 0.000041527 -0.000104437 0.000029944 0.000001154 -0.000029750 -0.000048117 -0.000011845 -0.000011846 -0.000025412 -0.000002465 0.000080787 0.000016046 0.000047024 0.000040912 0.000015871 -0.000001875 -0.000004052 0.000000125 0.000009549 -0.000034069 -0.000030661 0.000015169 -0.000060550 -0.000019668 -0.000025084 0.000002193 -0.000013699 -0.000007009 -0.000019898 0.000009294 -0.000018329 0.000012435 0.000005302 -0.000014349 0.000033773 0.000006878 0.000000234 0.000003293 -0.000000350 -0.000008365 -0.000005270 -0.000019374 0.000051160 -0.000028754 -0.000002029 -0.000006683 -0.000002146 -0.000005998 0.000002028 -0.000006432 0.000005849 -0.000003738 -0.000003793 0.000004427 -0.000007275 -0.000006187 -0.000003775 0.000007083 0.000004100 0.000003704 0.000001453 0.000010707 0.000007281 0.000003273 -0.000000163 -0.000001803 -0.000000485 0.000007411 0.000002294 -0.000001755 0.000006615 -0.000000961 0.000007804 0.000002334 -0.000004500 -0.000002939 -0.000010592 0.000002476 -0.000004743 -0.000008846 -0.000004289 0.000004815 0.000000646 0.000000490 0.000004193 0.000000700 0.000005483 -0.000001192 0.000009031 0.000001705 0.000001388 0.000007925 0.000005868 0.000009796 0.000012161 -0.000004126 0.000010455 0.000009155 0.000004521 -0.000001380 -0.000011161 -0.000001046 -0.000011124 -0.000005568 -0.000000893 -0.000010647 -0.000011819 259.15736099999987 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,6,3,2;17,4,5,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:38S3PO1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s6;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000178620 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C10H21N2O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 259.15736099999987 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,6,3,2;17,4,5,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:38S3PO1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s6;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1539.inp" -scrdir="/scratch/" chk=000178620-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 000178620 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 32 31 16 16 16 14 14 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 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 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 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 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| 0.000427 0.000095 0.101831 0.027765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.235730e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1668.1299796203 228 516 228 75 75 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 38 38 38 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 0 0 0 259.15736099999987 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,6,3,2;17,4,5,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:38S3PO1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s6;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.658746 0.000000 3.484079 1.608745 0.000000 1.651760 3.661467 4.607185 0.000000 1.654046 3.483171 4.393107 2.851315 0.000000 3.437072 1.715270 2.902914 3.693697 4.469795 0.000000 3.481145 1.730565 2.822397 4.646891 3.500304 2.755421 0.000000 4.767191 2.870984 4.000200 4.938922 5.550851 1.495756 3.215728 0.000000 3.686122 2.790039 3.591488 3.376213 5.063812 1.505436 4.159192 2.490769 0.000000 3.704280 2.808374 4.187774 4.609045 3.324306 3.290773 1.492991 3.477185 4.619084 0.000000 4.348136 2.771557 3.158526 5.764139 4.067452 4.098784 1.487751 4.519886 5.462937 2.504635 0.000000 5.446134 4.057180 5.140819 5.138583 6.401183 2.371747 4.643615 1.545613 2.435532 4.694634 6.016080 0.000000 5.167695 4.006964 4.776715 4.699760 6.443575 2.391054 5.113450 2.431843 1.547429 5.446117 6.443278 1.549856 0.000000 5.246024 4.044357 5.269329 6.107203 4.735263 4.342578 2.474370 4.029126 5.758931 1.543638 2.961606 5.263738 6.303479 0.000000 5.725991 4.017723 4.480742 7.033748 5.291564 4.991976 2.469312 4.969849 6.465902 2.957657 1.544596 6.487160 7.195680 2.545331 0.000000 5.920311 4.631709 5.498455 7.063932 5.221117 5.343063 2.903762 5.158271 6.817508 2.543713 2.545946 6.542569 7.472375 1.547686 1.546685 0.000000 1.923005 3.672394 3.650662 2.857903 2.853731 4.726026 4.727968 6.184404 4.723500 5.318339 5.183668 6.870615 6.268019 6.813033 6.706735 7.202281 0.000000 5.484496 3.196973 3.955455 5.823063 6.273548 2.153680 3.487463 1.108964 3.110606 4.041322 4.541068 2.205126 2.897493 4.375016 4.846665 5.270763 6.705668 0.000000 4.882880 3.151286 4.473744 5.156008 5.344794 2.160840 2.908218 1.102768 3.344195 2.776235 4.206301 2.215840 3.389771 3.083537 4.432355 4.344548 6.480744 1.792140 0.000000 3.226221 3.194377 4.161782 2.496744 4.614362 2.146819 4.477870 3.172416 1.104336 4.682359 5.832433 2.958403 2.218992 5.945133 6.901558 7.084707 4.390792 3.996072 3.795020 0.000000 3.812868 2.919491 3.203737 3.648810 5.335114 2.161092 4.534063 3.285685 1.105769 5.258059 5.654691 3.367530 2.211642 6.452257 6.784421 7.342892 4.389497 3.638096 4.207957 1.796359 0.000000 3.518791 2.839097 4.406585 4.037955 3.438044 2.773279 2.129336 2.908915 3.942195 1.104040 3.442279 3.875137 4.669014 2.203138 3.955712 3.514572 5.320598 3.717792 2.219201 3.891968 4.740784 0.000000 3.426545 3.296608 4.575723 4.444322 2.584068 4.034561 2.128593 4.458721 5.215084 1.108275 2.770220 5.583257 6.209986 2.197713 3.372086 2.839155 4.985436 5.079620 3.814443 5.095312 5.789230 1.779104 0.000000 4.149600 3.282003 3.648397 5.679494 3.523092 4.748447 2.133856 5.342980 6.011417 2.771602 1.110836 6.771559 7.137795 3.367592 2.185977 2.825270 4.858127 5.504812 4.986497 6.212417 6.179970 3.758167 2.574056 0.000000 4.601183 2.771642 2.566367 6.049218 4.599385 4.212174 2.117607 4.743333 5.466351 3.438431 1.103544 6.235600 6.463566 3.955018 2.203541 3.515191 5.093355 4.581533 4.664652 5.964195 5.453557 4.239227 3.752873 1.794319 0.000000 6.529597 4.958328 5.931508 6.237520 7.442809 3.330612 5.408102 2.207011 3.416330 5.457090 6.696024 1.103413 2.225256 5.778416 6.977329 7.025394 7.928745 2.446245 2.745970 4.008025 4.228594 4.698313 6.419587 7.537355 6.888238 0.000000 5.349637 4.431965 5.718835 4.840655 6.178874 2.818549 4.876947 2.184856 2.825991 4.604565 6.325165 1.104884 2.191895 5.196918 6.790577 6.613275 6.941982 3.087758 2.428433 2.938300 3.891885 3.626673 5.384413 6.960196 6.701087 1.791451 0.000000 5.645191 4.909965 5.690882 4.862733 6.967684 3.327934 6.051255 3.410217 2.206541 6.250379 7.423789 2.221881 1.102637 7.146166 8.207975 8.394659 6.710877 3.952119 4.255062 2.443052 2.780291 5.372318 6.935364 8.051154 7.478569 2.730399 2.471366 0.000000 5.838970 4.341674 4.787788 5.534835 7.161739 2.891408 5.502472 2.827333 2.192459 6.054590 6.695302 2.191644 1.105343 6.824149 7.407187 7.863360 6.728160 2.866487 3.894419 3.088028 2.402575 5.408327 6.882192 7.481584 6.555289 2.472848 3.091878 1.789419 0.000000 5.710493 4.900339 6.232956 6.406406 5.031279 5.045150 3.427187 4.671931 6.357903 2.169108 3.954868 5.699336 6.837960 1.106656 3.510578 2.196969 7.390243 5.152976 3.634050 6.400290 7.150256 2.540401 2.501609 4.173498 4.994712 6.188945 5.431669 7.573842 7.467344 0.000000 5.740724 4.135773 5.324345 6.475311 5.504796 4.108923 2.762682 3.446628 5.532043 2.180533 3.385561 4.662628 5.831514 1.108211 2.833803 2.184085 7.313885 3.643759 2.467108 5.869346 6.260000 2.511323 3.106105 4.061134 4.196704 5.010998 4.712605 6.708928 6.258871 1.787433 0.000000 6.196014 4.099592 4.492627 7.389738 6.007237 4.814434 2.750833 4.552233 6.291552 3.378875 2.173646 6.064768 6.823986 2.835565 1.107107 2.187438 7.201142 4.219129 4.087234 6.873975 6.609923 4.196737 4.060987 3.093008 2.497828 6.412823 6.497670 7.876035 6.913333 3.856461 2.674927 0.000000 6.453979 4.863575 5.068082 7.869289 5.907119 5.987020 3.421890 6.027398 7.432219 3.951935 2.169656 7.557209 8.209396 3.510956 1.106789 2.196145 7.223577 5.830903 5.529332 7.875716 7.659499 4.995462 4.180606 2.487244 2.544040 8.031029 7.888894 9.235718 8.365128 4.361182 3.853133 1.786763 0.000000 7.003649 5.607911 6.435001 8.093429 6.297630 6.177077 3.903295 5.778109 7.665414 3.506025 3.508472 7.115391 8.170777 2.192320 2.192441 1.105871 8.303963 5.789869 4.904618 7.980898 8.227601 4.364309 3.853836 3.838827 4.364980 7.458732 7.193180 9.097774 8.517183 2.555204 2.503527 2.511545 2.554896 0.000000 5.846119 5.019341 5.869568 7.058719 4.868386 5.907832 3.328751 5.923982 7.322724 2.822759 2.825825 7.273262 8.126265 2.179966 2.180735 1.109217 7.054749 6.151244 5.118829 7.458757 7.822537 3.842555 2.667574 2.651951 3.847383 7.853236 7.246822 9.001603 8.592736 2.495691 3.093892 3.097206 2.498107 1.779922 0.000000 2.448674 4.646703 4.739874 3.052064 3.017028 5.612864 5.561754 7.051562 5.528644 5.952589 6.000927 7.648474 7.054498 7.453139 7.492521 7.853927 1.099396 7.657677 7.282006 5.023971 5.260567 5.922281 5.460793 5.533899 6.008196 8.731889 7.597657 7.385914 7.597323 7.913513 8.044188 8.074147 7.978969 8.959499 7.583813 0.000000 2.476648 3.778505 3.551429 2.991424 3.769670 4.600502 5.138862 6.095655 4.313890 5.856396 5.698906 6.638468 5.814066 7.350570 7.223771 7.820915 1.098287 6.558709 6.569772 4.051667 3.776595 5.744088 5.697515 5.552623 5.470504 7.666738 6.804028 6.195541 6.175967 7.984870 7.712692 7.576471 7.785698 8.905258 7.800547 1.827844 0.000000 2.475962 3.626745 3.315152 3.770141 3.013206 4.987295 4.484805 6.388908 5.236394 5.249408 4.630830 7.277821 6.769983 6.648791 6.163971 6.806380 1.098277 6.777587 6.634795 5.086486 4.860617 5.471141 4.897628 4.228577 4.429290 8.294845 7.443777 7.346419 7.130370 7.311853 7.185783 6.707624 6.545659 7.895976 6.624478 1.829035 1.823990 0.000000 C10H21N2O3PS 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 0 0 0 259.15736099999987 AuxInfo=1/0/N:16,14,15,12,13,10,11,8,9,7,6,3,2;17,4,5,1/E:(2,3)(4,5)(6,7)(8,9);(2,3)/CRV:12.1;2.1,3.1,4.3/rA:38S3PO1O1O1NNCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s1;s2;s2;s6;s6;s7;s7;s8;s9s12;s10;s11;s14s15;s1;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4092765 0.3293277 0.2344329 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= 11628 NPrTT= 56363 LenC2= 10529 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 2.41D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1466.01374124822 -1466.18496940910 -0.171228160879 -1464.93481731548 1.250152093622 -1465.85706520614 -0.922247890663 -1466.69304780658 -0.835982600437 -1464.69753448608 1.995513320498 -1466.51151048204 -1.813975995962 -1466.60920920083 -0.097698718795 -1466.88591174520 -0.276702544370 -1466.89133555193 -0.005423806729 -1466.89817539632 -0.006839844385 -1466.89843656594 -0.000261169617 -1466.89847851918 -0.000041953244 -1466.89848827895 -0.000009759766 -1466.89855676056 -0.000068481618 -1466.89855108707 0.000005673489 -1466.89855760944 -0.000006522364 -1466.89855735210 0.000000257335 -1466.89855772020 -0.000000368094 -1466.89855776944 -0.000000049237 -1466.89855777141 -0.000000001980 -1466.89855777211 -0.000000000692 -1466.89855777218 -0.000000000076 -1466.89855777224 -0.000000000062 -1466.89855777 24 1.461173892753e+03 -6.790845656204e+03 2.194643226058e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790203. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.15D-14 1.00D-09 XBig12= 6.96D+02 1.70D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.15D-14 1.00D-09 XBig12= 5.58D+02 4.60D+00. 114 vectors produced by pass 2 Test12= 1.15D-14 1.00D-09 XBig12= 2.40D+00 2.54D-01. 114 vectors produced by pass 3 Test12= 1.15D-14 1.00D-09 XBig12= 1.33D-03 4.18D-03. 67 vectors produced by pass 4 Test12= 1.15D-14 1.00D-09 XBig12= 1.46D-07 3.22D-05. 9 vectors produced by pass 5 Test12= 1.15D-14 1.00D-09 XBig12= 8.10D-12 3.80D-07. 3 vectors produced by pass 6 Test12= 1.15D-14 1.00D-09 XBig12= 1.67D-15 9.03D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 535 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.391 -15.526 212.309 -4.205 2.360 159.196 465.374 -54.106 443.268 -64.915 87.847 433.371 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3072.200S 2017-09-13T11:51:51.000+02:00 -88.23751 -76.47510 -18.75629 -18.73932 -18.73790 -14.04325 -14.03420 -9.95122 -9.94130 -9.94066 -9.93804 -9.92687 -9.91625 -9.91311 -9.90885 -9.90780 -9.90538 -7.83114 -6.44794 -5.85160 -5.84970 -5.84632 -4.66451 -4.66439 -4.66234 -0.92508 -0.90584 -0.85922 -0.85484 -0.84101 -0.73529 -0.71844 -0.70133 -0.68631 -0.68084 -0.62141 -0.58288 -0.57356 -0.56336 -0.54582 -0.52752 -0.50426 -0.48398 -0.45676 -0.43522 -0.42793 -0.42024 -0.40340 -0.40169 -0.39844 -0.39614 -0.39457 -0.39053 -0.38340 -0.37740 -0.36441 -0.36030 -0.35516 -0.35364 -0.34616 -0.32562 -0.32247 -0.32195 -0.30606 -0.30195 -0.29383 -0.29338 -0.29212 -0.25541 -0.22628 -0.22148 -0.21676 -0.21153 -0.20954 -0.18652 -0.11959 -0.02463 -0.01530 -0.01203 -0.00022 0.04228 0.05781 0.06084 0.07738 0.08318 0.08467 0.09286 0.09749 0.09935 0.10870 0.11165 0.12008 0.12699 0.13100 0.13439 0.14058 0.14983 0.15286 0.15789 0.16730 0.16818 0.16924 0.17664 0.18094 0.18562 0.18710 0.19392 0.19828 0.20182 0.21087 0.21249 0.22154 0.22508 0.23128 0.24720 0.24884 0.25797 0.25958 0.27037 0.27662 0.28085 0.28816 0.29035 0.30236 0.31135 0.32362 0.32936 0.34849 0.35353 0.36004 0.36901 0.38088 0.38380 0.39781 0.41135 0.41742 0.42636 0.43584 0.44657 0.45073 0.46161 0.47977 0.49307 0.51272 0.53009 0.54137 0.57203 0.58698 0.60102 0.61394 0.63792 0.64928 0.66264 0.68674 0.71520 0.73378 0.73926 0.74018 0.75443 0.76435 0.79362 0.79927 0.80175 0.81874 0.83623 0.86230 0.87261 0.88080 0.90616 0.91681 0.92799 0.94063 0.95525 0.96356 0.97151 0.98919 0.99606 1.01912 1.04602 1.05712 1.07180 1.07828 1.08306 1.09386 1.10877 1.11883 1.13308 1.14019 1.15242 1.17445 1.19463 1.20647 1.21587 1.22416 1.27505 1.35223 1.35970 1.38699 1.41645 1.42667 1.44415 1.50892 1.55651 4.72515 4.76975 4.80830 5.11309 5.11823 5.16714 6.30715 7.28905 22.46154 22.46482 22.52567 22.55664 22.56206 22.58980 22.60385 22.64629 22.65426 22.66165 31.45157 31.47631 41.41535 41.44926 41.48009 166.68128 191.50685 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 36 37 38 S P O O O N N 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 H H H 0.829984 1.133608 -0.580750 -0.582478 -0.591597 -0.580236 -0.513454 -0.296005 -0.317248 -0.377962 -0.353145 -0.439550 -0.437213 -0.372277 -0.364076 -0.404901 -0.753490 0.229319 0.239224 0.292118 0.236407 0.234172 0.291812 0.231289 0.256436 0.231311 0.231835 0.238501 0.221915 0.210749 0.197712 0.205411 0.208475 0.222028 0.203058 0.285085 0.264123 0.269809 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 S P O O O N N C C C C C C C C C C 0.829984 1.133608 -0.580750 -0.582478 -0.591597 -0.580236 -0.513454 0.172538 0.211277 0.148022 0.134580 0.023596 0.023202 0.036184 0.049810 0.020185 0.065528 0.00000 -1.02010083e+00 1.83495637e+00 5.53781162e-01 2.23391482e+02 -1.55260703e+01 2.12309185e+02 -4.20490599e+00 2.36021508e+00 1.59196106e+02 -11.1739 -6.3650 0.0013 0.0020 0.0020 6.3805 13.0668 22.3344 35.9303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3373 21.6607 35.7088 51.0516 65.1004 73.9091 80.1880 106.5385 113.4303 132.8965 140.1597 143.5248 172.2657 186.0291 232.9389 240.2294 244.9685 247.3816 284.4920 297.5988 304.1784 345.0498 383.9826 391.9606 429.1478 434.9322 469.8769 526.2140 551.8468 561.1963 655.6868 723.3151 769.0268 800.7108 827.7391 847.9614 850.3112 854.2703 859.4783 897.9328 912.7128 918.2964 926.0123 949.3829 953.4350 970.6120 976.6658 986.0908 1022.6761 1032.8553 1046.7980 1073.6188 1082.9446 1103.4967 1113.7944 1129.1824 1149.2395 1154.3224 1157.5745 1169.1897 1208.8786 1231.5434 1238.0093 1255.9027 1267.5232 1293.4958 1303.2492 1312.4513 1316.5556 1326.7381 1327.4843 1337.4266 1345.6671 1346.3466 1348.6208 1361.0804 1411.2999 1412.6237 1449.6908 1458.7445 1465.1632 1466.6791 1472.0799 1475.5533 1483.7999 1496.5418 1503.9671 2956.8545 2970.0176 2977.0419 2980.8017 2984.7953 2990.1709 2996.9707 3013.6823 3015.0755 3029.2054 3041.3731 3047.8360 3057.2396 3059.0247 3062.0803 3065.1398 3070.3962 3081.8997 3096.8708 3178.8386 3184.2579 3.0920 5.6723 3.1004 4.1765 3.5043 3.3607 5.1792 2.5323 4.9224 2.0606 4.0462 2.9750 4.2028 4.7241 2.1966 2.8697 2.8962 2.0577 4.1774 5.8124 3.6758 8.0838 5.5987 1.8834 7.4679 2.9150 4.4510 2.1458 7.8316 1.8778 3.3623 2.6844 13.9683 1.4766 2.5760 1.6126 1.7187 3.6983 1.8823 2.4052 2.5909 1.4813 3.1516 1.3348 1.3849 1.9771 3.2149 1.6016 2.4485 3.3292 2.1171 1.6126 1.9542 3.7476 3.4781 1.9500 2.1538 1.2299 1.2797 1.7332 1.8681 1.2678 1.2513 1.2518 1.1662 1.1366 1.3356 1.4468 1.2345 1.3606 1.2555 1.3565 1.3202 1.3711 1.4155 1.3327 1.0543 1.0552 1.0910 1.0870 1.0893 1.0878 1.0835 1.0824 1.0848 1.0807 1.0828 1.0671 1.0669 1.0629 1.0652 1.0614 1.0612 1.0581 1.0623 1.0646 1.0244 1.0972 1.1004 1.1014 1.1062 1.0959 1.1002 1.0990 1.1024 1.1058 1.1074 1.1070 0.0002 0.0016 0.0023 0.0064 0.0088 0.0108 0.0196 0.0169 0.0373 0.0214 0.0468 0.0361 0.0735 0.0963 0.0702 0.0976 0.1024 0.0742 0.1992 0.3033 0.2004 0.5671 0.4864 0.1705 0.8103 0.3249 0.5790 0.3501 1.4052 0.3484 0.8517 0.8275 4.8672 0.5578 1.0399 0.6832 0.7321 1.5902 0.8192 1.1426 1.2717 0.7360 1.5923 0.7089 0.7417 1.0974 1.8068 0.9176 1.5088 2.0925 1.3669 1.0951 1.3503 2.6887 2.5422 1.4649 1.6760 0.9656 1.0104 1.3959 1.6085 1.1329 1.1299 1.1633 1.1039 1.1205 1.3365 1.4683 1.2607 1.4111 1.3035 1.4296 1.4085 1.4643 1.5168 1.4546 1.2373 1.2406 1.3510 1.3628 1.3778 1.3787 1.3833 1.3886 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