Gaussian 09 GINC-KIMIK2123 CBGUSER 000056294 EM64L-G09RevD.01 24-May-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 390.2594999999998 0 1 AuxInfo=1/0/N:28,27,23,17,24,15,20,26,19,13,12,21,22,16,11,18,14,25,10,6,9,5,4,3,7,8,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,26.1/rA:47SOOO1O1OOO1O1NC3C3C3C3CC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s3s11s12;s1s12;s2s12;s13s16;s4s11;s18;s1;s10s20;s5s13;s19s22;s6s19;s7s8s21;s9s10;s2;s26;s15;s15;s17;s20;s20;s21;s23;s24;s24;s10;s3;s27;s27;s27;s6;s28;s28;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31853.inp" -scrdir="/scratch/" chk=000056294.chk nprocshared=8 mem=31GB #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 000056294 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 32 16 16 16 16 16 16 16 16 14 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 19 19 20 20 20 21 21 22 23 24 24 26 27 27 27 28 28 28 15 20 16 27 14 39 18 22 24 43 25 47 25 26 21 26 38 13 14 18 14 15 16 17 22 29 30 17 31 19 23 24 21 32 33 25 34 23 35 36 37 28 40 41 42 44 45 46 1.817 1.8071 1.3627 1.4261 1.3651 0.9684 1.2259 1.2249 1.4157 0.9726 1.3544 0.9808 1.2251 1.2282 1.4417 1.3861 1.0162 1.3958 1.4002 1.4768 1.3953 1.4961 1.3937 1.3996 1.4734 1.096 1.0963 1.395 1.0842 1.4886 1.338 1.4988 1.5307 1.0957 1.0958 1.5197 1.0979 1.4771 1.0856 1.0952 1.0949 1.5053 1.0952 1.0955 1.0954 1.0934 1.0934 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 15 16 14 24 25 21 21 26 13 13 14 14 14 15 11 11 17 3 3 11 1 1 1 12 12 29 2 2 12 13 13 16 4 4 11 18 18 23 1 1 1 21 21 32 10 10 10 20 20 25 5 5 13 19 19 22 6 6 6 19 19 36 7 7 8 9 9 10 2 2 2 40 40 41 26 26 26 44 44 45 1 2 3 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 27 39 43 47 26 38 38 14 18 18 15 16 16 17 22 22 11 12 12 12 29 30 29 30 30 12 17 17 16 31 31 11 19 19 23 24 24 21 32 33 32 33 33 20 25 34 25 34 34 13 23 23 22 35 35 19 36 37 36 37 37 8 21 21 10 28 28 40 41 42 41 42 42 44 45 46 45 46 46 98.3068 117.0071 111.1327 107.779 111.969 123.2864 117.848 118.8605 119.804 120.6716 119.5244 120.2081 120.1153 119.6766 120.0681 120.3753 119.5566 122.0267 117.9661 120.0072 112.4008 109.0669 108.8277 110.5983 110.3533 105.3333 120.8014 119.1152 120.0834 119.922 117.2095 122.8685 122.0387 119.9629 117.9984 120.5702 117.1679 122.262 113.762 108.5053 107.7819 109.7754 109.0277 107.8094 111.97 111.922 106.5544 112.3717 108.1134 105.4435 121.7564 120.6023 117.6412 122.7433 120.992 116.2647 109.7641 108.3137 108.4407 112.3996 110.3406 107.4669 122.9467 113.2956 123.7537 125.7915 121.8333 112.3665 107.0105 111.7047 111.6988 106.722 106.7223 112.5634 109.7091 109.5031 110.2155 109.2298 108.6809 109.4826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 15 15 15 27 27 16 16 16 39 39 43 43 43 47 47 26 26 26 38 38 38 21 21 38 38 14 14 18 18 13 13 18 18 13 13 14 14 15 15 16 16 14 14 14 16 16 16 14 14 15 15 11 11 22 22 11 11 17 17 2 2 12 12 4 4 11 11 18 18 24 24 18 18 18 23 23 23 1 1 1 32 32 32 33 33 33 10 10 20 20 34 34 5 5 13 13 9 9 9 10 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 26 15 15 15 20 20 20 16 16 27 27 27 14 14 24 24 24 25 25 21 21 21 21 21 21 26 26 26 26 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 23 23 23 23 28 28 28 28 28 28 12 29 30 21 32 33 12 17 40 41 42 11 12 19 36 37 8 21 20 25 34 20 25 34 9 28 9 28 17 22 17 22 3 12 3 12 4 19 4 19 3 11 3 11 1 29 30 1 29 30 2 17 2 17 16 31 16 31 5 23 5 23 13 31 13 31 23 24 23 24 22 35 22 35 6 36 37 6 36 37 10 25 34 10 25 34 10 25 34 7 8 7 8 7 8 19 35 19 35 44 45 46 44 45 46 179.9984 -56.9712 57.4505 178.2875 -59.2204 57.2704 -179.9973 0.0733 179.9628 63.4994 -63.5766 0.1461 -179.8543 -61.7182 61.337 177.6738 0.285 179.5803 88.0322 -144.7563 -29.9797 -91.1367 36.0749 150.8514 0.0043 178.9416 179.1652 -1.8975 0.0132 -179.9877 179.9905 -0.0104 179.9995 -0.0001 0.022 -179.9777 -179.9819 0.0088 -0.0045 179.9862 -0.0143 179.9853 179.9862 -0.0142 90.003 -32.1636 -148.3141 -89.9975 147.8358 31.6853 -179.9134 0.0153 0.0871 -179.9842 -0.0121 179.9768 179.9887 -0.0223 -179.9308 0.0166 0.0684 -179.9843 179.9278 -0.0605 -0.0021 -179.9904 179.9759 -0.0061 -0.015 -179.997 0.0227 179.9883 -179.9962 -0.0306 -59.6947 179.6926 59.7564 120.3236 -0.289 -120.2253 67.2629 -59.7065 -175.6582 -54.5276 178.503 62.5514 -172.419 60.6115 -55.3401 -5.0604 174.2285 121.9348 -58.7764 -120.5164 58.7725 179.9246 -0.0425 -0.0234 -179.9905 -11.3038 108.5657 -130.9389 169.7109 -70.4196 50.0757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 282 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 16886 LenP2D= 50560. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.62D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00076 0.00211 0.00368 0.00481 0.00629 0.00680 0.00848 0.01037 0.01094 0.01404 0.01411 0.01465 0.01472 0.01681 0.01731 0.01816 0.01917 0.01951 0.02043 0.02068 0.02121 0.02143 0.02146 0.02186 0.02328 0.02353 0.03627 0.03770 0.04159 0.04218 0.04344 0.05356 0.05638 0.06041 0.06412 0.06508 0.06619 0.06740 0.07117 0.07131 0.07276 0.09051 0.10071 0.10765 0.11191 0.11682 0.11828 0.13968 0.14026 0.14335 0.15195 0.15644 0.15785 0.15942 0.15990 0.16001 0.16034 0.16071 0.16120 0.16334 0.16559 0.17838 0.18614 0.19693 0.20082 0.20873 0.21297 0.22623 0.23274 0.23618 0.23915 0.24014 0.24612 0.24741 0.24919 0.24981 0.25004 0.25010 0.25057 0.25256 0.25391 0.25822 0.26819 0.28625 0.29371 0.30708 0.31326 0.31786 0.32239 0.32412 0.32502 0.33340 0.33625 0.33859 0.34036 0.34114 0.34168 0.34188 0.34202 0.34209 0.34265 0.34327 0.34371 0.34399 0.34635 0.34887 0.35175 0.35294 0.35444 0.35796 0.37973 0.38839 0.40011 0.40751 0.41535 0.42529 0.44787 0.44980 0.45860 0.46083 0.47563 0.48679 0.49339 0.51120 0.52661 0.52761 0.55870 0.56476 0.61873 0.76493 0.82081 0.91136 0.92146 0.92976 RFO step: Lambda=-1.10689666D-08. 1 2 0.00060252 0.00000054 0.00000051 0.00000002 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 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A79 A80 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 3.64059 3.58517 2.63407 2.78144 2.59088 1.96336 2.45501 2.41002 2.79431 1.87483 2.64314 1.88116 2.36149 2.40300 2.76726 2.61784 1.92827 2.69517 2.71749 2.75494 2.69242 2.83494 2.68787 2.65332 2.82275 2.07809 2.07731 2.68681 2.06629 2.82110 2.59572 2.86441 2.93096 2.08032 2.07991 2.88388 2.10093 2.80435 2.07394 2.09465 2.07831 2.87809 2.07700 2.08880 2.08906 2.08587 2.08505 2.08500 1.76201 2.07019 1.87291 1.89983 1.90901 2.09760 2.06521 2.11985 2.07482 2.11790 2.09043 2.09216 2.05376 2.13726 2.10383 2.08870 2.09058 2.10477 2.06055 2.11786 1.95696 1.80853 1.86179 1.93115 1.96589 1.93232 2.01041 2.14625 2.12652 2.08939 2.05594 2.13785 2.11312 2.09306 2.07682 2.08511 2.06333 2.13448 1.96036 1.87232 1.87686 1.89613 1.94134 1.91542 1.96995 1.96446 1.86511 1.92084 1.85560 1.88155 2.13646 2.10279 2.04393 2.15232 2.11598 2.01478 1.92870 1.93926 1.81462 1.92753 1.92892 1.92215 2.13346 1.97320 2.17652 2.11669 2.14284 2.02364 1.82920 1.93596 1.93744 1.91818 1.91979 1.92143 1.90477 1.90259 1.97985 1.87107 1.89930 1.90320 1.65974 -2.54036 -0.50002 1.84878 -2.35208 -0.29276 -3.07442 0.06687 3.10330 1.03410 -1.10801 -0.00348 3.13376 -1.06155 1.08454 -3.13150 0.00958 -3.13075 1.46206 -2.63379 -0.57158 -1.71355 0.47378 2.53599 -0.00503 3.13924 -3.11152 0.03275 0.00825 -3.11991 3.13975 0.01159 3.11995 -0.01715 -0.01172 3.13436 -3.09428 0.02711 0.03714 -3.12466 0.00999 -3.13599 -3.12853 0.00868 1.53482 -0.47480 -2.64805 -1.61000 2.66357 0.49032 -3.13309 0.00880 0.01165 -3.12964 0.00867 -3.13420 3.13682 -0.00605 3.12518 -0.01822 -0.00308 3.13670 3.12431 -0.01594 -0.01760 3.12533 3.06096 -0.10458 -0.06067 3.05698 0.05576 -3.10222 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-0.00021 -0.00018 -0.00021 0.00002 0.00006 -0.00003 0.00000 0.00132 0.00128 0.00131 0.00144 0.00140 0.00143 0.00007 -0.00005 0.00000 0.00003 0.00001 -0.00009 -0.00002 0.00000 -0.00006 -0.00001 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00004 0.00000 0.00006 0.00002 -0.00003 -0.00005 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00006 0.00004 0.00000 -0.00004 -0.00002 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 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-0.00003 -0.00002 0.00230 0.00220 0.00220 0.00252 0.00242 0.00242 3.64066 3.58513 2.63407 2.78147 2.59089 1.96327 2.45499 2.41002 2.79425 1.87482 2.64319 1.88116 2.36149 2.40301 2.76729 2.61782 1.92827 2.69517 2.71748 2.75494 2.69243 2.83490 2.68787 2.65332 2.82276 2.07809 2.07730 2.68681 2.06629 2.82111 2.59572 2.86443 2.93096 2.08032 2.07991 2.88385 2.10094 2.80435 2.07394 2.09465 2.07832 2.87807 2.07699 2.08880 2.08906 2.08584 2.08510 2.08499 1.76197 2.07020 1.87297 1.89985 1.90899 2.09756 2.06524 2.11986 2.07481 2.11790 2.09043 2.09216 2.05375 2.13727 2.10383 2.08870 2.09058 2.10478 2.06053 2.11787 1.95703 1.80849 1.86174 1.93115 1.96590 1.93233 2.01040 2.14625 2.12653 2.08939 2.05595 2.13785 2.11313 2.09307 2.07681 2.08513 2.06332 2.13448 1.96033 1.87238 1.87690 1.89612 1.94130 1.91540 1.96996 1.96441 1.86513 1.92086 1.85560 1.88155 2.13646 2.10279 2.04393 2.15231 2.11599 2.01478 1.92871 1.93929 1.81463 1.92751 1.92891 1.92214 2.13346 1.97317 2.17656 2.11669 2.14280 2.02369 1.82919 1.93597 1.93740 1.91820 1.91980 1.92143 1.90473 1.90260 1.97992 1.87099 1.89937 1.90316 1.65986 -2.54023 -0.49992 1.84891 -2.35193 -0.29259 -3.07370 0.06758 3.10251 1.03328 -1.10881 -0.00351 3.13374 -1.06185 1.08422 -3.13180 0.00957 -3.13082 1.46181 -2.63405 -0.57185 -1.71415 0.47318 2.53538 -0.00510 3.13895 -3.11123 0.03282 0.00826 -3.11991 3.13972 0.01156 3.11996 -0.01714 -0.01167 3.13442 -3.09429 0.02711 0.03709 -3.12470 0.00987 -3.13610 -3.12857 0.00864 1.53477 -0.47485 -2.64811 -1.61014 2.66343 0.49017 -3.13307 0.00883 0.01176 -3.12952 0.00866 -3.13424 3.13681 -0.00609 3.12519 -0.01817 -0.00308 3.13675 3.12432 -0.01590 -0.01761 3.12536 3.06099 -0.10454 -0.06064 3.05701 0.05575 -3.10225 -3.06088 0.06430 -1.44959 2.68067 0.54936 1.66735 -0.48558 -2.61688 1.10299 -1.10773 -3.14089 -0.96543 3.10704 1.07389 -3.07548 0.99699 -1.03617 0.09518 -3.04517 2.30901 -0.83134 -1.95732 1.18551 3.12324 -0.00281 -0.01662 3.14050 -1.06311 0.97511 3.09925 2.07598 -2.16898 -0.04484 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.003463 0.000603 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.450101e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 3 4 5 6 6 7 7 8 9 10 10 10 11 11 11 12 12 12 13 13 15 15 16 17 18 19 19 20 20 20 21 21 22 23 24 24 26 27 27 27 28 28 28 15 20 16 27 14 39 18 22 24 43 25 47 25 26 21 26 38 13 14 18 14 15 16 17 22 29 30 17 31 19 23 24 21 32 33 25 34 23 35 36 37 28 40 41 42 44 45 46 1.9265 1.8972 1.3939 1.4719 1.371 1.039 1.2991 1.2753 1.4787 0.9921 1.3987 0.9955 1.2496 1.2716 1.4644 1.3853 1.0204 1.4262 1.438 1.4579 1.4248 1.5002 1.4224 1.4041 1.4937 1.0997 1.0993 1.4218 1.0934 1.4929 1.3736 1.5158 1.551 1.1009 1.1006 1.5261 1.1118 1.484 1.0975 1.1084 1.0998 1.523 1.0991 1.1053 1.1055 1.1038 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 15 16 14 24 25 21 21 26 13 13 14 14 14 15 11 11 17 3 3 11 1 1 1 12 12 29 2 2 12 13 13 16 4 4 11 18 18 23 1 1 1 21 21 32 10 10 10 20 20 25 5 5 13 19 19 22 6 6 6 19 19 36 7 7 8 9 9 10 2 2 2 40 40 41 26 26 26 44 44 45 1 2 3 6 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 20 27 39 43 47 26 38 38 14 18 18 15 16 16 17 22 22 11 12 12 12 29 30 29 30 30 12 17 17 16 31 31 11 19 19 23 24 24 21 32 33 32 33 33 20 25 34 25 34 34 13 23 23 22 35 35 19 36 37 36 37 37 8 21 21 10 28 28 40 41 42 41 42 42 44 45 46 45 46 46 100.9557 118.6134 107.3096 108.8522 109.3785 120.1839 118.3281 121.4585 118.8782 121.3465 119.7728 119.8718 117.672 122.456 120.5404 119.6737 119.7815 120.5946 118.0605 121.3444 112.1258 103.6213 106.6726 110.6468 112.6374 110.7137 115.1881 122.9712 121.8407 119.7133 117.7968 122.4899 121.0731 119.9236 118.9932 119.4683 118.2203 122.2966 112.3201 107.2758 107.5362 108.6401 111.2305 109.7455 112.8696 112.5555 106.8628 110.0559 106.3183 107.8046 122.4103 120.4808 117.1088 123.3187 121.2369 115.4382 110.5066 111.1113 103.9699 110.4396 110.519 110.1312 122.2382 113.0562 124.7055 121.2776 122.7759 115.9463 104.8055 110.9221 111.0072 109.9033 109.9956 110.0901 109.1353 109.0105 113.4372 107.2043 108.822 109.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 15 15 15 27 27 16 16 16 39 39 43 43 43 47 47 26 26 26 38 38 38 21 21 38 38 14 14 18 18 13 13 18 18 13 13 14 14 15 15 16 16 14 14 14 16 16 16 14 14 15 15 11 11 22 22 11 11 17 17 2 2 12 12 4 4 11 11 18 18 24 24 18 18 18 23 23 23 1 1 1 32 32 32 33 33 33 10 10 20 20 34 34 5 5 13 13 9 9 9 10 10 1 1 1 1 1 1 2 2 2 2 2 3 3 6 6 6 7 7 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 26 26 26 26 26 15 15 15 20 20 20 16 16 27 27 27 14 14 24 24 24 25 25 21 21 21 21 21 21 26 26 26 26 13 13 13 13 14 14 14 14 18 18 18 18 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 17 17 17 17 19 19 19 19 23 23 23 23 24 24 24 24 24 24 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 23 23 23 23 28 28 28 28 28 12 29 30 21 32 33 12 17 40 41 42 11 12 19 36 37 8 21 20 25 34 20 25 34 9 28 9 28 17 22 17 22 3 12 3 12 4 19 4 19 3 11 3 11 1 29 30 1 29 30 2 17 2 17 16 31 16 31 5 23 5 23 13 31 13 31 23 24 23 24 22 35 22 35 6 36 37 6 36 37 10 25 34 10 25 34 10 25 34 7 8 7 8 7 8 19 35 19 35 44 45 46 44 45 95.0962 -145.5518 -28.6489 105.9272 -134.7642 -16.7738 -176.1514 3.8311 177.8061 59.2494 -63.4842 -0.1994 179.5515 -60.8222 62.1393 -179.4215 0.5489 -179.379 83.7699 -150.9052 -32.7493 -98.1791 27.1458 145.3017 -0.2883 179.8649 -178.277 1.8762 0.4725 -178.7578 179.8946 0.6642 178.7597 -0.9829 -0.6716 179.5858 -177.2891 1.5535 2.1278 -179.0296 0.5723 -179.6788 -179.2518 0.4971 87.9387 -27.2042 -151.7221 -92.2459 152.6112 28.0933 -179.513 0.5042 0.6678 -179.315 0.497 -179.5762 179.7265 -0.3467 179.0599 -1.0438 -0.1764 179.7199 179.01 -0.9132 -1.0085 179.0683 175.3802 -5.9918 -3.476 175.1521 3.1948 -177.7443 -175.3751 3.6858 -83.0623 153.5861 31.4686 95.5247 -27.8269 -149.9444 63.1925 -63.4745 -179.9655 -55.3152 178.0177 61.5268 -176.2157 57.1172 -59.3738 5.4488 -174.4771 132.2919 -47.634 -112.1515 67.9226 178.9479 -0.163 -0.9506 179.9386 -61.0436 55.7438 177.4482 118.8006 -124.4119 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 390.2594999999998 AuxInfo=1/0/N:28,27,23,17,24,15,20,26,19,13,12,21,22,16,11,18,14,25,10,6,9,5,4,3,7,8,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,26.1/rA:47SOOO1O1OOO1O1NC3C3C3C3CC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s3s11s12;s1s12;s2s12;s13s16;s4s11;s18;s1;s10s20;s5s13;s19s22;s6s19;s7s8s21;s9s10;s2;s26;s15;s15;s17;s20;s20;s21;s23;s24;s24;s10;s3;s27;s27;s27;s6;s28;s28;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.664744 0.000000 3.623479 4.762480 0.000000 5.938330 6.365652 2.568693 0.000000 7.360607 5.050940 6.002740 5.344221 0.000000 8.233987 8.404087 5.292754 2.849338 5.698319 0.000000 3.758230 7.184683 6.458774 8.444170 10.528877 10.287441 0.000000 3.748618 7.388655 5.568932 7.689229 10.689252 9.848747 2.267205 0.000000 4.880350 6.770690 8.243565 10.727221 11.585048 13.107260 4.697642 5.149029 0.000000 3.262476 5.936187 6.774450 9.097124 10.230327 11.255990 2.597708 3.610649 2.328339 0.000000 4.761890 4.157411 2.418985 2.367382 3.607965 4.343416 7.921114 7.563134 9.482683 7.990067 0.000000 2.758881 2.396699 2.365781 4.216712 5.013845 6.596739 6.401017 6.087681 7.162574 5.910566 2.421056 0.000000 5.256129 3.657019 3.681128 3.616218 2.360265 5.024071 8.549131 8.462452 9.743139 8.341005 1.395816 2.791767 0.000000 3.554051 3.666717 1.365134 2.822834 4.777320 5.295178 6.828934 6.314460 8.247912 6.816140 1.400196 1.395296 2.419025 0.000000 1.816962 2.835111 2.789579 5.173476 6.482684 7.732258 5.494955 4.999288 5.857238 4.772200 3.793409 1.496080 4.287837 2.507130 0.000000 3.545935 1.362698 3.645942 5.024055 4.207510 7.062062 7.163967 7.174348 7.505861 6.378478 2.794809 1.393653 2.419265 2.416703 2.499025 0.000000 4.751404 2.377601 4.157494 4.787146 2.813952 6.385394 8.208385 8.291868 8.838621 7.614815 2.421728 2.416084 1.399594 2.793003 3.783433 1.395030 0.000000 5.850023 5.634216 2.854774 1.225851 4.118832 2.967945 8.655293 8.144142 10.667558 9.068246 1.476826 3.768507 2.496478 2.485881 4.992109 4.271577 3.779226 0.000000 7.152974 6.473172 4.340833 2.353973 3.567548 2.384433 9.918774 9.550012 11.964160 10.338285 2.541809 4.962798 2.889890 3.824452 6.308790 5.148998 4.289092 1.488551 0.000000 1.807105 4.791185 4.746172 7.254309 8.988769 9.731790 3.517494 3.048166 3.545019 2.464290 6.285163 4.131606 6.846261 4.954897 2.741482 4.944803 6.272400 7.322363 8.704844 0.000000 2.799641 5.994013 5.919123 8.325035 10.140366 10.635286 2.402460 2.424681 2.903172 1.441654 7.489623 5.460040 8.053563 6.205709 4.176992 6.212110 7.490281 8.454450 9.820145 1.530734 0.000000 6.668929 4.860175 4.908619 4.119807 1.224868 4.690410 9.815703 9.808013 11.143332 9.700853 2.489790 4.265119 1.473390 3.772042 5.761167 3.764163 2.482777 2.894208 2.471776 8.299569 9.467947 0.000000 7.459588 6.157476 5.105401 3.554902 2.350327 3.438376 10.391451 10.232979 12.145075 10.583334 2.866355 5.126738 2.524257 4.266223 6.586822 4.943412 3.807549 2.455974 1.337969 9.083881 10.221998 1.477057 0.000000 8.321266 7.941737 5.250398 2.798313 4.835736 1.415718 10.816192 10.328333 13.176539 11.481753 3.894966 6.287751 4.387219 5.035033 7.541500 6.602797 5.786755 2.549391 1.498761 9.817890 10.876763 3.863176 2.485410 0.000000 3.227327 6.809290 5.805911 8.002906 10.389121 10.126025 1.354429 1.225102 4.248416 2.454297 7.532891 5.859276 8.259463 6.304470 4.754527 6.768360 7.921728 8.285070 9.647606 2.534415 1.519656 9.613615 10.186028 10.554137 0.000000 4.299953 6.351405 7.845392 10.229566 10.969566 12.452546 3.861662 4.779358 1.228200 1.386136 8.956809 6.734069 9.183217 7.788449 5.553588 7.034260 8.303315 10.130233 11.379805 3.308463 2.488614 10.541811 11.533703 12.590044 3.697278 0.000000 4.963675 1.426065 6.008530 7.295049 4.795861 9.039416 8.281949 8.697513 7.618598 6.913087 4.959756 3.675446 4.088634 4.793130 4.260975 2.378133 2.689551 6.399914 6.976341 6.076176 7.174259 4.959817 6.393611 8.474743 8.032186 7.174555 0.000000 5.162296 6.731617 8.784960 11.036022 11.214807 13.069580 4.548912 5.947235 2.392604 2.403152 9.600891 7.462185 9.655393 8.563426 6.475857 7.534265 8.689146 10.819745 11.962133 4.566623 3.782585 10.919499 11.986530 13.216087 4.771093 1.505264 7.307215 0.000000 2.409055 3.817290 2.452369 4.966692 7.073581 7.694550 5.699436 4.754072 6.173477 5.193605 4.034816 2.143160 4.786930 2.662242 1.095975 3.351904 4.516315 5.014728 6.422755 2.861064 4.317382 6.236195 6.882596 7.523555 4.769605 6.007715 5.230893 7.098511 0.000000 2.406014 2.490841 3.774856 6.087640 6.797588 8.649266 5.992626 5.571920 5.460021 4.783708 4.520650 2.140336 4.778537 3.357554 1.096297 2.644990 4.013895 5.811095 7.050106 2.862070 4.334074 6.223185 7.192429 8.344125 5.214794 5.303624 3.852401 6.206415 1.743121 0.000000 5.563984 2.661239 5.241125 5.713834 2.464831 7.026674 8.949356 9.197282 9.331273 8.202472 3.383908 3.416584 2.126505 3.876279 4.678800 2.182494 1.084196 4.621989 4.864443 7.054434 8.227736 2.641279 4.107124 6.349086 8.738407 8.781435 2.360318 9.018476 5.478296 4.746773 0.000000 2.392285 4.476198 5.300227 7.827670 9.069128 10.363891 4.381537 4.055549 3.078034 2.684795 6.623469 4.291849 7.025513 5.324031 2.871197 4.891407 6.275304 7.783150 9.125361 1.095682 2.163001 8.482068 9.390963 10.321424 3.476261 3.075405 5.674825 4.318947 3.106148 2.559533 6.957751 0.000000 2.382414 5.318801 4.414080 6.951956 9.254671 9.546394 3.986113 2.826626 4.250995 3.390926 6.268909 4.264703 7.003974 4.880004 2.841313 5.287033 6.586649 7.171817 8.615529 1.095798 2.153521 8.464807 9.125164 9.633834 2.775297 4.208507 6.681074 5.559064 2.527317 3.076157 7.458556 1.770800 0.000000 3.745288 6.766300 6.640256 9.102963 11.069416 11.506428 3.084787 2.693203 2.555994 2.045894 8.348453 6.266103 8.948002 7.016190 4.880170 7.046119 8.368867 9.294856 10.696939 2.143244 1.097892 10.386896 11.134899 11.729726 2.098400 2.581460 7.945160 4.024406 4.865886 4.909056 9.108635 2.487993 2.429483 0.000000 8.499959 7.038015 6.176641 4.459830 2.582285 3.723945 11.373612 11.275666 13.157177 11.584878 3.950557 6.175588 3.488252 5.350704 7.647665 5.890336 4.661390 3.455182 2.112975 10.145119 11.266666 2.186209 1.085639 2.717948 11.217903 12.523497 7.119976 12.916992 7.961011 8.221157 4.771005 10.439089 10.205513 12.193286 0.000000 9.234677 8.584304 6.280515 3.880723 4.869800 2.044049 11.747796 11.356367 14.081796 12.381641 4.705993 7.126640 4.941861 5.947744 8.448868 7.283436 6.316614 3.492721 2.167202 10.781281 11.841355 4.109406 2.632990 1.095208 11.539290 13.468843 8.968498 14.026733 8.494759 9.205452 6.725389 11.251704 10.642997 12.718378 2.402392 0.000000 8.596688 8.290738 5.259047 2.783268 5.489985 2.045440 11.157488 10.452261 13.396811 11.797634 4.214264 6.511053 4.860300 5.213613 7.676373 6.945363 6.236161 2.826106 2.141501 9.966257 11.082764 4.484893 3.198457 1.094937 10.775203 12.895131 8.904849 13.623955 7.514488 8.457754 6.862514 10.456139 9.669892 11.866275 3.474362 1.765857 0.000000 3.259943 5.888837 6.761703 8.924126 9.883789 10.892042 2.286729 3.847572 3.208039 1.016223 7.794799 5.879768 8.092274 6.726464 4.940310 6.270230 7.399661 8.846769 10.046155 3.011391 2.116553 9.383665 10.252256 11.180483 2.629827 2.076994 6.789540 2.500629 5.478921 5.078429 7.950405 3.367144 3.970996 2.921611 11.218798 12.042680 11.580827 0.000000 4.499967 5.562275 0.968400 1.741615 6.047243 4.490180 7.057643 6.115877 9.149260 7.607623 2.473156 3.189226 3.858424 1.937686 3.755194 4.351323 4.616669 2.361722 3.821552 5.629670 6.725234 4.872690 4.783860 4.522677 6.460313 8.727589 6.729155 9.655128 3.382837 4.729560 5.677459 6.235751 5.245511 7.441273 5.811049 5.590597 4.467938 7.548265 0.000000 5.265130 2.036386 6.797923 8.277557 5.842192 10.098389 8.386491 8.900092 7.154444 6.725918 5.974553 4.432360 5.169473 5.668062 4.712495 3.272338 3.770140 7.432538 8.059221 6.128725 7.132374 6.051954 7.488613 9.556648 8.142692 6.778431 1.095176 6.806899 5.687259 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2.868228 4.927651 1.478688 11.972942 10.984578 12.478822 11.604986 3.912589 6.374807 4.437802 5.085230 7.614319 6.661821 5.841340 2.581909 1.515780 9.651668 11.060629 3.916458 2.531652 0.000000 3.270974 4.645932 6.309017 8.789903 9.688993 11.547732 1.398687 1.249648 4.198346 2.487509 7.461467 4.995623 7.714653 6.182789 3.677205 5.414453 6.820403 8.676357 9.985943 2.521495 1.526082 9.167117 10.163051 11.240757 0.000000 4.255827 6.574681 7.900012 10.080389 10.933908 12.157136 3.908868 4.855380 1.271612 1.385300 8.908059 6.860040 9.140898 7.811079 5.886112 7.192681 8.365047 9.978551 11.170150 3.277571 2.470483 10.450478 11.357313 12.296201 3.729806 0.000000 5.109232 1.471877 6.106816 7.478986 5.078333 9.265141 6.979212 4.930602 6.926648 6.747249 5.136401 3.735928 4.279162 4.899515 4.288715 2.464628 2.875449 6.568228 7.204066 4.350281 5.420200 5.202186 6.630309 8.716218 5.615215 7.353645 0.000000 5.188173 7.948954 8.658099 10.769819 12.090798 12.766053 4.716736 6.109003 2.456312 2.466755 9.865554 7.957827 10.232399 8.751509 6.952337 8.436639 9.584589 10.804273 12.017163 4.607792 3.836331 11.529944 12.319033 13.027794 4.901243 1.523022 8.799065 0.000000 2.432818 3.834230 2.429490 4.933069 7.218505 8.041791 4.575197 3.859503 6.941179 5.200422 4.078906 2.150172 4.857478 2.659172 1.099676 3.423702 4.604724 5.026509 6.456739 3.791714 4.518397 6.323038 6.941488 7.565936 4.062769 6.405811 5.287547 7.319463 0.000000 2.476899 2.491359 3.831196 6.154942 6.994309 8.992155 4.024245 2.519112 6.076950 4.634536 4.636547 2.174490 4.904504 3.419909 1.099264 2.745761 4.144444 5.900698 7.170312 2.812196 3.529948 6.372586 7.325762 8.477368 3.053334 5.795129 3.855049 6.991423 1.809086 0.000000 5.751261 2.778775 5.298543 5.806118 2.524128 7.029638 8.625366 6.797965 8.537682 8.238452 3.432710 3.486282 2.144509 3.927683 4.769882 2.210716 1.093433 4.657444 4.925402 5.728618 7.116029 2.676244 4.146440 6.423931 7.377657 8.845786 2.580913 10.129978 5.576114 4.877989 0.000000 2.460021 3.818270 5.800134 7.789240 7.933847 9.733801 4.469883 4.004894 2.848345 2.723480 6.228035 4.284474 6.249924 5.323308 3.767229 4.346529 5.410913 7.426682 8.498279 1.100858 2.170010 7.513467 8.518656 9.748339 3.466768 3.014424 4.622790 4.305627 4.636578 3.783970 5.854564 0.000000 2.463552 2.384449 5.303049 7.423937 7.259619 9.699406 4.068968 2.730926 4.108351 3.461097 5.623816 3.339451 5.537746 4.660911 2.758904 3.239606 4.499957 6.975620 8.075797 1.100639 2.203029 6.882879 8.014671 9.440623 2.761500 4.216963 3.308076 5.623344 3.753262 2.364008 4.927316 1.800552 0.000000 3.826266 4.755247 7.318313 9.606157 9.685222 11.919400 3.103300 2.828789 2.423247 2.079644 8.016783 5.684414 8.012285 6.939419 4.727410 5.723863 6.975517 9.303944 10.463939 2.147230 1.111764 9.347160 10.460682 11.772647 2.145348 2.567095 5.362042 4.047405 5.445588 4.213653 7.322618 2.464256 2.488380 0.000000 8.638405 7.160698 6.222942 4.565977 2.604556 3.528355 12.190694 10.777490 12.240726 11.724751 3.973416 6.270703 3.512064 5.411353 7.741593 5.940573 4.690875 3.489159 2.157484 9.438535 10.935309 2.192224 1.097480 2.774782 11.199078 12.327306 7.375287 13.292164 8.032307 8.367179 4.814641 9.458667 8.977906 11.423170 0.000000 9.330548 8.680006 6.240698 3.877482 4.976705 2.143794 12.898637 11.792514 13.384170 12.567092 4.687199 7.177476 4.976230 5.951618 8.478985 7.320620 6.359491 3.473058 2.167881 10.528758 11.957792 4.167292 2.691938 1.108439 12.118876 13.255023 9.216448 14.033108 8.462333 9.280023 6.802503 10.623382 10.243158 12.626851 2.509548 0.000000 8.386559 8.353051 5.025930 2.500670 5.750721 2.044814 11.847086 10.975128 12.702672 11.644864 4.137379 6.473519 4.927946 5.100849 7.580889 6.960019 6.310976 2.697677 2.162360 9.814197 11.147503 4.652800 3.379882 1.099796 11.220736 12.414274 9.154383 13.090783 7.373907 8.473427 7.007743 9.997807 9.651897 11.932531 3.745077 1.810336 0.000000 3.357087 6.292115 6.755392 9.125550 10.791925 11.627132 2.302855 3.864405 3.236675 1.020397 8.224599 6.073700 8.706796 6.935413 4.810065 6.746377 8.058293 9.219480 10.562784 3.118265 2.145618 10.133290 10.930578 11.633304 2.638371 2.106106 7.369654 2.632187 5.022880 4.760050 8.728691 3.477839 4.069822 2.944134 11.976177 12.628877 11.578829 0.000000 4.615985 5.600326 1.038965 1.595490 6.078363 4.853952 7.828532 7.217928 9.253125 7.842065 2.424570 3.253169 3.842851 1.951110 3.848198 4.387296 4.629717 2.269429 3.723629 6.269531 7.401399 4.846216 4.719502 4.434921 7.338983 8.780194 6.849797 9.465681 3.441437 4.849672 5.697272 6.674159 6.268100 8.310006 5.755110 5.432270 4.083136 7.664730 0.000000 5.322853 2.049690 6.821049 8.402083 6.156918 10.304601 6.581054 4.477652 6.500865 6.427439 6.111171 4.424604 5.343158 5.712233 4.650856 3.329082 3.944272 7.560011 8.264939 4.230909 5.038596 6.300749 7.724408 9.774010 5.195369 6.998573 1.099099 8.494893 5.653167 4.007082 3.675086 4.544422 3.156743 4.798235 8.474306 10.296774 10.178781 7.109386 7.643670 0.000000 5.894391 2.133112 6.344170 7.511200 4.715637 9.270285 7.699288 5.542460 8.003828 7.712676 5.164683 4.077955 4.192356 5.097354 4.779487 2.773655 2.859581 6.540827 7.058833 5.321549 6.355929 4.951762 6.389686 8.570805 6.371962 8.392954 1.105346 9.835950 5.665704 4.337319 2.391753 5.672695 4.266187 6.332175 7.065910 8.965921 9.009873 8.276540 7.011117 1.804712 0.000000 5.390823 2.134272 6.420334 7.576038 4.702218 8.992683 7.610132 5.717714 6.896423 7.007507 5.205395 4.136095 4.210695 5.157812 4.848580 2.804391 2.868050 6.582256 7.076860 4.593863 5.788992 4.956565 6.400971 8.569509 6.238306 7.439447 1.105482 8.849569 5.889551 4.593671 2.363970 4.605863 3.671393 5.679340 7.070611 9.047272 9.117947 7.699618 7.086042 1.805842 1.812001 0.000000 8.629071 8.493526 6.142178 4.034333 5.174856 0.992116 12.474377 11.590183 12.236547 11.672978 4.698190 7.020636 5.006055 5.856951 8.268826 7.180367 6.301513 3.638025 2.650961 9.780429 11.252693 4.365719 3.154836 2.029505 11.696768 12.151819 9.069871 12.796689 8.388220 9.173871 6.765490 9.647943 9.670246 11.899107 3.166218 2.424209 2.878865 11.787420 5.405345 10.119992 9.089634 8.689368 0.000000 5.364502 8.176361 8.685713 10.622439 11.943742 12.368746 5.602369 6.833931 2.787927 3.177356 9.788024 8.087147 10.155393 8.770464 7.232445 8.550620 9.592461 10.650885 11.797096 4.914568 4.460842 11.379946 12.105597 12.746721 5.664765 2.154085 9.012241 1.103792 7.628923 7.403013 10.132546 4.407938 5.952295 4.693166 13.043088 13.754553 12.851010 3.384863 9.417673 8.803757 10.069410 8.939694 12.357866 0.000000 6.187748 8.726670 9.714659 11.852602 12.990029 13.836617 5.237001 6.678212 2.754063 3.209597 10.885468 8.916423 11.193966 9.773498 7.888456 9.321385 10.477209 11.860984 13.062689 5.419808 4.484000 12.484286 13.321750 14.096935 5.484978 2.152159 9.476554 1.103363 8.277461 7.830814 10.963791 5.110306 6.364478 4.475611 14.284636 15.092414 14.175653 3.422653 10.541141 9.072814 10.523043 9.526062 13.844628 1.776575 0.000000 5.119913 8.211914 8.414770 10.573915 12.372107 12.728014 4.383475 6.086029 3.369606 2.579100 9.866322 7.962067 10.372265 8.672474 6.847519 8.608734 9.807803 10.733497 12.016174 4.874725 4.043135 11.716588 12.428091 12.968023 4.841977 2.207641 9.195610 1.103335 7.051056 6.938398 10.446688 4.766329 5.922794 4.477762 13.435222 14.002930 12.938492 2.296150 9.205608 8.933914 10.185982 9.335932 12.842979 1.794863 1.797015 0.000000 4.523453 6.228047 6.996208 9.533954 11.131039 12.559631 0.995466 2.398523 5.653475 3.632934 8.558960 6.176741 9.015935 7.177532 4.710433 6.841007 8.260792 9.635194 11.036697 4.353021 3.302120 10.499826 11.372170 12.188647 1.967551 4.900107 7.269237 5.668529 4.646421 4.156753 8.912875 5.293525 4.638789 3.901500 12.440613 13.090431 12.003846 3.243268 7.982978 6.865897 7.875816 8.007990 12.839858 6.567814 6.150244 5.266374 0.000000 0.3043296 0.0689897 0.0646158 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= 296 297 297 297 297 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 22155 NPrTT= 113219 LenC2= 16914 LenP2D= 50846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.89D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 297 297 298 299 299 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1749.59631355809 -1749.66506951874 -0.068755960645 -1747.68899796178 1.976071556963 -1749.92224006505 -2.233242103276 -1749.99875319060 -0.076513125544 -1749.89174691409 0.107006276502 -1750.14416352670 -0.252416612610 -1750.15800038105 -0.013836854344 -1750.16038143679 -0.002381055738 -1750.16088377301 -0.000502336222 -1750.16091646294 -0.000032689933 -1750.16100716880 -0.000090705861 -1750.16074646423 0.000260704575 -1750.16104077082 -0.000294306593 -1750.16105488771 -0.000014116888 -1750.16105520831 -0.000000320608 -1750.16105545395 -0.000000245636 -1750.16105548422 -0.000000030273 -1750.16105548709 -0.000000002869 -1750.16105548826 -0.000000001168 -1750.16105548828 -0.000000000017 -1750.16105548831 -0.000000000037 -1750.16105549 22 1.745172773017e+03 -9.602514947386e+03 3.361558884467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349715. IVT= 342036 IEndB= 342036 NGot= 4160749568 MDV= 2739882582 LenX= 2739882582 LenY= 2739775865 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.46991021e-01 -1.26418223e+00 -1.43414926e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 16 8 8 8 8 8 8 8 8 7 6 6 6 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 1 1 1 1 1 0.006600298 0.004685473 -0.045786341 -0.027408346 0.010353686 0.011941861 -0.036119731 -0.016241351 0.008406285 -0.017688360 0.074386793 0.029273341 0.018421415 -0.064032116 -0.022102525 -0.006823510 0.034072882 -0.005575682 -0.006230994 -0.013520985 -0.028798473 0.009658796 0.030274267 0.019520136 -0.017072768 0.003415809 0.053451876 -0.003538633 -0.006763646 -0.004996379 0.024214161 0.018247089 -0.003609923 -0.032178774 0.003092020 0.009456704 -0.008631557 -0.010714193 0.000265227 -0.004638334 0.009119536 0.003280738 0.008884552 -0.006687078 0.028300572 0.016388617 -0.007160212 -0.007725770 0.023798891 0.000994552 -0.007018606 0.009334555 -0.066625255 -0.020717867 0.000768737 0.014862538 0.008641359 -0.010461349 0.006596972 0.025126840 -0.003366122 -0.003912760 -0.002778147 -0.006860291 0.046570366 0.012800006 0.003016191 -0.020611623 -0.006140675 0.008824012 -0.012172123 0.011046395 -0.000628001 -0.015913245 0.012138565 0.016964942 0.001481064 -0.042209067 -0.009280972 -0.023400738 -0.003016567 -0.000568072 -0.006640881 -0.004488052 0.002906656 0.007922974 0.000066839 -0.001851089 -0.007752092 -0.001898442 0.002463717 -0.003505705 -0.001688983 -0.006216930 -0.003930503 0.001688164 -0.000422153 0.005326390 0.005013689 -0.002564604 -0.000310331 0.008241324 0.006643356 -0.003950344 -0.002555757 0.008919747 -0.011399043 0.001706231 -0.002084783 0.006363087 0.003551098 0.000685625 0.000692515 -0.003589838 0.030079260 0.022022106 -0.004285729 -0.006090879 0.000698637 0.002067487 0.008323032 -0.001583676 0.000345244 0.006366720 0.000063337 -0.005350777 -0.003241969 -0.001280836 -0.016539101 -0.002848979 -0.002285017 0.001295010 -0.003742579 0.001670648 -0.007016747 0.004450815 -0.002881597 -0.006360824 0.002845681 0.010362608 -0.003374716 0.074386793 0.017452459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1750.21037984196 -1750.21040614728 -0.000026305319 -1750.21040594577 0.000000201507 -1750.21040626370 -0.000000317934 -1750.21040630956 -0.000000045855 -1750.21040632596 -0.000000016405 -1750.21040632723 -0.000000001264 -1750.21040632732 -0.000000000092 -1750.21040632731 0.000000000014 -1750.21040632733 -0.000000000027 -1750.21040633 10 1.743005259512e+03 -9.592291122640e+03 3.357899508352e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1438349715. IVT= 342036 IEndB= 342036 NGot= 4160749568 MDV= 2739882582 LenX= 2739882582 LenY= 2739775865 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= 53301 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.081180 -18.833932 -18.824499 -18.797570 -18.787575 -18.787046 -18.776241 -18.776115 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0.636565 0.647339 0.652686 0.662466 0.674022 0.687580 0.701931 0.708999 0.714871 0.731620 0.734747 0.743562 0.746648 0.755497 0.766543 0.768109 0.772433 0.781315 0.795687 0.802924 0.814337 0.826206 0.829383 0.837415 0.845296 0.848370 0.851775 0.862984 0.874551 0.884800 0.907839 0.911984 0.920119 0.933302 0.946230 0.950062 0.974487 0.992219 1.013977 1.015702 1.027134 1.032960 1.036364 1.049918 1.053681 1.059651 1.073611 1.078917 1.093427 1.107547 1.116271 1.117908 1.121367 1.149609 1.152442 1.159452 1.170063 1.178786 1.205383 1.228458 1.243728 1.255726 1.272822 1.292734 1.328258 1.337413 1.387528 1.395436 1.483347 1.614447 1.624816 1.644595 1.676480 1.687473 1.705555 1.733577 1.808927 5.158499 5.181706 5.273511 7.464312 22.236103 22.358369 22.408237 22.460730 22.493116 22.529507 22.545703 22.558470 22.580947 22.594410 22.605466 22.610412 22.627406 22.649586 22.691887 22.721206 22.735907 22.790665 31.477420 41.436339 41.461358 41.508505 41.521036 41.526673 41.545184 41.546378 41.552257 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AuxInfo=1/0/N:28,27,23,17,24,15,20,26,19,13,12,21,22,16,11,18,14,25,10,6,9,5,4,3,7,8,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,26.1/rA:47SOOO1O1OOO1O1NC3C3C3C3CC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s3s11s12;s1s12;s2s12;s13s16;s4s11;s18;s1;s10s20;s5s13;s19s22;s6s19;s7s8s21;s9s10;s2;s26;s15;s15;s17;s20;s20;s21;s23;s24;s24;s10;s3;s27;s27;s27;s6;s28;s28;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000056294 EM64L-G09RevD.01 24-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H19NO8S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 390.2594999999998 0 1 AuxInfo=1/0/N:28,27,23,17,24,15,20,26,19,13,12,21,22,16,11,18,14,25,10,6,9,5,4,3,7,8,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,26.1/rA:47SOOO1O1OOO1O1NC3C3C3C3CC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s3s11s12;s1s12;s2s12;s13s16;s4s11;s18;s1;s10s20;s5s13;s19s22;s6s19;s7s8s21;s9s10;s2;s26;s15;s15;s17;s20;s20;s21;s23;s24;s24;s10;s3;s27;s27;s27;s6;s28;s28;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10397.inp" -scrdir="/scratch/" chk=000056294-Freq.chk nprocshared=8 mem=31GB #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 000056294 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 32 16 16 16 16 16 16 16 16 14 12 12 12 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 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000213 0.000060 0.080516 0.025198 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.172338e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2741.1758929965 326 760 326 107 107 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 47 47 47 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 0 0 0 0 0 0 0 0 0 390.2594999999998 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3.797728 0.000000 7.232574 6.567050 4.352941 2.418951 3.657011 2.460585 10.811880 9.670734 11.286701 10.461982 2.542393 5.038184 2.924904 3.860882 6.373983 5.193664 4.328808 1.492861 0.000000 1.897193 3.352822 5.313834 7.507545 7.918041 9.778026 3.618331 2.971673 3.363780 2.513030 5.960286 3.740991 6.068576 4.898235 2.949587 3.949797 5.198277 7.203677 8.374609 0.000000 2.870534 4.533210 6.409165 8.761977 9.390569 11.201662 2.440728 2.462144 2.787514 1.464369 7.349551 5.006360 7.519561 6.175398 3.906587 5.295957 6.614348 8.569726 9.807273 1.550995 0.000000 6.831952 4.981196 4.964422 4.222726 1.275329 4.629377 10.237437 8.702064 10.319187 9.815811 2.524818 4.361887 1.493735 3.836476 5.861942 3.812369 2.507212 2.924615 2.515630 7.435915 8.916686 0.000000 7.582915 6.263398 5.140276 3.649073 2.397651 3.352033 11.126449 9.762052 11.325012 10.708837 2.877287 5.210460 2.540414 4.315162 6.668394 4.983759 3.830311 2.476477 1.373596 8.449129 9.929891 1.483996 0.000000 8.370631 8.045257 5.273291 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5.800134 7.789240 7.933847 9.733802 4.469884 4.004894 2.848345 2.723480 6.228034 4.284475 6.249924 5.323309 3.767230 4.346529 5.410913 7.426682 8.498280 1.100859 2.170010 7.513467 8.518656 9.748340 3.466768 3.014424 4.622791 4.305628 4.636578 3.783970 5.854564 0.000000 2.463553 2.384449 5.303049 7.423938 7.259619 9.699407 4.068969 2.730926 4.108351 3.461097 5.623816 3.339452 5.537746 4.660912 2.758904 3.239606 4.499957 6.975620 8.075797 1.100639 2.203028 6.882880 8.014671 9.440624 2.761500 4.216963 3.308076 5.623344 3.753262 2.364008 4.927315 1.800553 0.000000 3.826266 4.755247 7.318313 9.606157 9.685222 11.919401 3.103301 2.828788 2.423247 2.079644 8.016782 5.684414 8.012284 6.939419 4.727410 5.723862 6.975517 9.303943 10.463939 2.147229 1.111764 9.347160 10.460681 11.772647 2.145348 2.567094 5.362043 4.047405 5.445587 4.213653 7.322617 2.464256 2.488379 0.000000 8.638405 7.160698 6.222942 4.565977 2.604556 3.528355 12.190694 10.777490 12.240726 11.724751 3.973416 6.270702 3.512065 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7.699289 5.542460 8.003829 7.712677 5.164683 4.077955 4.192356 5.097353 4.779487 2.773655 2.859581 6.540827 7.058833 5.321550 6.355930 4.951762 6.389686 8.570805 6.371962 8.392955 1.105347 9.835950 5.665703 4.337319 2.391753 5.672696 4.266187 6.332175 7.065910 8.965920 9.009873 8.276540 7.011117 1.804713 0.000000 5.390823 2.134272 6.420334 7.576039 4.702219 8.992684 7.610133 5.717713 6.896423 7.007506 5.205396 4.136095 4.210695 5.157812 4.848581 2.804392 2.868051 6.582257 7.076861 4.593863 5.788992 4.956566 6.400972 8.569510 6.238306 7.439447 1.105482 8.849569 5.889551 4.593671 2.363970 4.605863 3.671393 5.679340 7.070612 9.047273 9.117948 7.699617 7.086043 1.805842 1.812001 0.000000 8.629071 8.493527 6.142178 4.034333 5.174856 0.992116 12.474378 11.590183 12.236547 11.672978 4.698191 7.020636 5.006056 5.856951 8.268827 7.180368 6.301513 3.638025 2.650962 9.780430 11.252693 4.365720 3.154835 2.029505 11.696768 12.151819 9.069871 12.796689 8.388220 9.173870 6.765491 9.647943 9.670247 11.899107 3.166218 2.424209 2.878865 11.787420 5.405345 10.119993 9.089635 8.689369 0.000000 5.364502 8.176361 8.685712 10.622439 11.943741 12.368747 5.602369 6.833930 2.787927 3.177355 9.788024 8.087146 10.155392 8.770464 7.232445 8.550619 9.592460 10.650884 11.797096 4.914567 4.460842 11.379946 12.105596 12.746722 5.664764 2.154085 9.012241 1.103793 7.628922 7.403012 10.132545 4.407937 5.952294 4.693165 13.043087 13.754552 12.851010 3.384862 9.417673 8.803756 10.069410 8.939693 12.357867 0.000000 6.187748 8.726670 9.714659 11.852602 12.990029 13.836617 5.237002 6.678212 2.754062 3.209597 10.885467 8.916423 11.193966 9.773499 7.888456 9.321385 10.477209 11.860984 13.062689 5.419808 4.484001 12.484286 13.321749 14.096935 5.484979 2.152159 9.476554 1.103363 8.277461 7.830814 10.963791 5.110305 6.364478 4.475611 14.284635 15.092413 14.175653 3.422654 10.541141 9.072814 10.523044 9.526061 13.844628 1.776574 0.000000 5.119913 8.211914 8.414770 10.573916 12.372107 12.728015 4.383475 6.086029 3.369606 2.579101 9.866321 7.962067 10.372265 8.672475 6.847519 8.608734 9.807803 10.733497 12.016174 4.874725 4.043135 11.716589 12.428091 12.968023 4.841977 2.207642 9.195611 1.103335 7.051056 6.938398 10.446688 4.766329 5.922795 4.477762 13.435223 14.002930 12.938493 2.296151 9.205608 8.933914 10.185983 9.335932 12.842979 1.794863 1.797016 0.000000 4.523452 6.228047 6.996207 9.533954 11.131039 12.559632 0.995466 2.398523 5.653476 3.632935 8.558959 6.176741 9.015935 7.177532 4.710434 6.841006 8.260792 9.635194 11.036696 4.353021 3.302120 10.499826 11.372170 12.188647 1.967552 4.900107 7.269238 5.668529 4.646421 4.156753 8.912875 5.293526 4.638789 3.901500 12.440613 13.090430 12.003846 3.243268 7.982978 6.865897 7.875816 8.007990 12.839859 6.567814 6.150244 5.266374 0.000000 C18H19NO8S 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 0 0 0 0 0 0 0 0 0 390.2594999999998 AuxInfo=1/0/N:28,27,23,17,24,15,20,26,19,13,12,21,22,16,11,18,14,25,10,6,9,5,4,3,7,8,2,1/CRV:3.3,4.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1,22.1,23.1,26.1/rA:47SOOO1O1OOO1O1NC3C3C3C3CC3C3C3C3CCC3C3CC3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s11;s3s11s12;s1s12;s2s12;s13s16;s4s11;s18;s1;s10s20;s5s13;s19s22;s6s19;s7s8s21;s9s10;s2;s26;s15;s15;s17;s20;s20;s21;s23;s24;s24;s10;s3;s27;s27;s27;s6;s28;s28;s28;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3043295 0.0689897 0.0646158 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= 22155 NPrTT= 113219 LenC2= 16914 LenP2D= 50846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 326 RedAO= T EigKep= 1.89D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 297 297 297 298 299 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1749.65217661920 -1748.92920100117 0.722975618033 -1749.72321749787 -0.794016496704 -1749.94291273376 -0.219695235885 -1750.13467526548 -0.191762531724 -1750.19542536064 -0.060750095158 -1750.20629549297 -0.010870132337 -1750.20942006627 -0.003124573293 -1750.21022298135 -0.000802915083 -1750.21035514273 -0.000132161377 -1750.21037321495 -0.000018072227 -1750.21047051670 -0.000097301742 -1750.21046580143 0.000004715264 -1750.21047173162 -0.000005930189 -1750.21047167666 0.000000054963 -1750.21047180532 -0.000000128658 -1750.21047184519 -0.000000039872 -1750.21047184764 -0.000000002453 -1750.21047184772 -0.000000000074 -1750.21047184772 -0.000000000009 -1750.21047184778 -0.000000000060 -1750.21047185 21 1.743004793166e+03 -9.592289858634e+03 3.357898700624e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1438350251. IVT= 342572 IEndB= 342572 NGot= 4160749568 MDV= 2739882046 LenX= 2739882046 LenY= 2739775329 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= 53301 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1438021856. 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= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 1.82D+03 2.54D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 6.28D+02 3.49D+00. 141 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 2.34D+00 1.23D-01. 141 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.64D-03 3.15D-03. 119 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 3.22D-07 3.30D-05. 20 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 2.98D-11 3.39D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 5.69D-15 8.94D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 706 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.500 -5.841 269.621 12.185 28.738 189.359 716.847 19.255 724.419 58.323 166.599 383.331 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4747.400S 2017-05-24T16:18:19.000+02:00 -88.08120 -18.83394 -18.82449 -18.79757 -18.78757 -18.78706 -18.77624 -18.77612 -18.73442 -14.03436 -10.06014 -10.01627 -10.01095 -10.00679 -10.00151 -10.00060 -9.97492 -9.97159 -9.96462 -9.96014 -9.95053 -9.94892 -9.94319 -9.94274 -9.93616 -9.93223 -9.93129 -9.90551 -7.68139 -5.70482 -5.70010 -5.69042 -1.03959 -1.00080 -0.99644 -0.96615 -0.96387 -0.95888 -0.94972 -0.93988 -0.85675 -0.81794 -0.78150 -0.75051 -0.73481 -0.71307 -0.69488 -0.67455 -0.67058 -0.65897 -0.63679 -0.62131 -0.60028 -0.57965 -0.57197 -0.54910 -0.54651 -0.53181 -0.50657 -0.50105 -0.49175 -0.47810 -0.47329 -0.46194 -0.45099 -0.44822 -0.43841 -0.43462 -0.42783 -0.42176 -0.41709 -0.41113 -0.40662 -0.40299 -0.39979 -0.39378 -0.39126 -0.38798 -0.38606 -0.37565 -0.37338 -0.37265 -0.36635 -0.36355 -0.36204 -0.35535 -0.35085 -0.34148 -0.33577 -0.32933 -0.32295 -0.31289 -0.30851 -0.30101 -0.29661 -0.29141 -0.27712 -0.27225 -0.25609 -0.24449 -0.23727 -0.22732 -0.22629 -0.22374 -0.22226 -0.20738 -0.19450 -0.16203 -0.08272 -0.07410 -0.07167 -0.02655 -0.01755 -0.00982 0.01169 0.01452 0.01927 0.03117 0.04374 0.06509 0.06967 0.07908 0.08972 0.09797 0.10001 0.10010 0.10769 0.11413 0.11601 0.12704 0.13297 0.13463 0.13787 0.14085 0.14638 0.14704 0.15109 0.15579 0.15839 0.16378 0.16534 0.16951 0.17142 0.17711 0.18106 0.18836 0.19857 0.20212 0.21142 0.21439 0.22189 0.22757 0.23409 0.23512 0.23811 0.24262 0.24474 0.25212 0.25502 0.26029 0.26527 0.26911 0.27184 0.28084 0.28466 0.28871 0.29259 0.29804 0.29995 0.30939 0.31234 0.31824 0.32790 0.32915 0.33700 0.33764 0.34529 0.34806 0.35109 0.35463 0.35981 0.36833 0.37497 0.37944 0.38587 0.39093 0.39467 0.40406 0.40900 0.41764 0.41797 0.42390 0.43174 0.43656 0.44677 0.45541 0.45850 0.46665 0.47042 0.47690 0.47995 0.48740 0.50093 0.50989 0.51431 0.53153 0.54206 0.55251 0.55610 0.56285 0.56528 0.57570 0.58184 0.59512 0.59683 0.60439 0.63268 0.63655 0.64733 0.65264 0.66246 0.67400 0.68756 0.70193 0.70900 0.71487 0.73161 0.73473 0.74356 0.74661 0.75549 0.76653 0.76810 0.77245 0.78133 0.79570 0.80293 0.81432 0.82622 0.82938 0.83744 0.84526 0.84834 0.85177 0.86297 0.87453 0.88483 0.90782 0.91197 0.92012 0.93330 0.94622 0.95007 0.97447 0.99223 1.01399 1.01571 1.02714 1.03293 1.03638 1.04989 1.05369 1.05964 1.07360 1.07890 1.09342 1.10754 1.11632 1.11792 1.12137 1.14968 1.15243 1.15943 1.17005 1.17878 1.20543 1.22847 1.24372 1.25573 1.27281 1.29275 1.32825 1.33740 1.38751 1.39547 1.48332 1.61445 1.62477 1.64459 1.67648 1.68747 1.70554 1.73357 1.80891 5.15852 5.18170 5.27351 7.46430 22.23610 22.35835 22.40822 22.46073 22.49312 22.52951 22.54570 22.55846 22.58095 22.59441 22.60547 22.61041 22.62740 22.64958 22.69189 22.72120 22.73591 22.79066 31.47740 41.43633 41.46136 41.50851 41.52104 41.52666 41.54519 41.54637 41.55225 191.70532 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 39 40 41 42 43 44 45 46 47 S O O O O O O O O N C C C 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 H H H H H 0.150984 -0.270135 -0.393592 -0.295712 -0.205485 -0.415758 -0.420107 -0.238077 -0.281548 -0.374803 0.032352 0.289353 0.366386 0.058192 -0.852058 0.246517 -0.588696 0.012832 0.368230 -0.695282 -0.108733 -0.033977 -0.487113 -0.451962 0.179109 0.263756 -0.532912 -0.771146 0.295590 0.313531 0.296656 0.295571 0.313967 0.295680 0.268298 0.200005 0.256254 0.339172 0.394283 0.254335 0.235831 0.234448 0.339810 0.254923 0.253873 0.216646 0.390512 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 20 21 22 23 24 25 26 27 28 S O O O O O O O O N C C C C C C C C C C C C C C C C C C 0.150984 -0.270135 0.000691 -0.295712 -0.205485 -0.075948 -0.029595 -0.238077 -0.281548 -0.035631 0.032352 0.289353 0.366386 0.058192 -0.242937 0.246517 -0.292040 0.012832 0.368230 -0.085744 0.186948 -0.033977 -0.218815 0.004296 0.179109 0.263756 0.191702 -0.045705 0.00000 -3.19784970e-01 7.04921045e-01 -7.88959566e-01 3.98499791e+02 -5.84074048e+00 2.69621052e+02 1.21850704e+01 2.87375409e+01 1.89358649e+02 -6.2759 -1.3234 -0.0013 0.0009 0.0010 1.1513 8.3291 18.0391 25.4117 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.8423 17.9634 25.3862 29.8422 42.2756 46.4217 51.5062 55.6692 65.3931 66.3097 73.8947 93.3682 116.8101 123.2365 134.3200 142.7241 162.1661 166.3336 177.8586 202.0887 220.8399 225.7513 245.4907 256.1146 282.4296 289.9543 316.9197 338.7239 349.3146 354.4815 363.5564 377.0367 381.8905 402.4111 443.3773 456.0751 462.6805 496.1711 502.3572 515.3475 517.1249 538.0814 543.9049 585.1477 592.6613 602.3637 608.2746 614.2729 624.8955 637.4957 650.2260 666.7223 715.7700 717.0295 743.1485 762.2566 783.9078 797.0105 813.4076 859.6332 892.3181 897.7847 917.1460 921.6596 936.0185 947.1334 947.6742 956.8071 981.4070 981.7406 994.7481 1035.1991 1043.9351 1078.8316 1100.5605 1112.1472 1134.5127 1149.0002 1155.6002 1168.0292 1182.2395 1191.7521 1209.3598 1222.8873 1230.0874 1243.1234 1248.1972 1271.4923 1286.3783 1303.9897 1316.9985 1325.9713 1329.8588 1336.8960 1374.7964 1390.2547 1390.8737 1412.9356 1427.2225 1430.4338 1435.0451 1446.7893 1450.1190 1450.8508 1456.2354 1463.8620 1469.7513 1472.4491 1481.9910 1530.6957 1554.5563 1566.0397 1600.4130 1607.8394 1634.4731 1660.9868 2720.2651 2968.2715 2980.3679 2985.8724 2999.3420 3052.2622 3061.5230 3077.5980 3098.8201 3104.5544 3112.0676 3132.2063 3132.2714 3138.6661 3142.3629 3168.0910 3519.0651 3545.6348 3574.1214 7.5133 6.8443 6.2003 5.5171 5.9126 5.8933 4.9853 5.8745 1.6667 2.9500 4.5862 4.2758 8.2755 7.7329 4.8068 6.8950 4.0300 4.2540 5.2719 5.8895 1.7420 2.2315 4.2675 3.0616 3.5342 3.6116 3.6526 5.1856 2.7456 3.1736 1.9710 3.5088 4.3574 6.7603 7.1317 2.8619 9.5127 8.1654 4.0748 3.9028 6.5443 1.3924 7.1427 5.5593 3.2646 5.0949 3.5871 3.9036 3.8270 6.6748 1.7222 3.6432 4.6327 5.6744 5.5644 6.2491 5.3144 6.0095 3.0276 2.5074 1.8319 2.3927 2.6680 2.9155 1.9326 4.7156 1.0722 3.2290 2.5807 3.2037 1.5893 3.3453 1.6535 1.8697 3.6311 1.2589 2.3192 1.8555 1.1882 1.8383 1.5846 1.5105 1.7695 1.7361 1.5068 1.4189 1.2756 3.1588 1.7012 1.3376 1.4047 2.1862 2.3663 3.7802 1.3653 1.2511 2.2414 4.6601 1.1338 4.4691 2.1211 1.2570 1.0475 1.6157 1.2167 1.2022 1.0643 1.0601 1.8110 6.6094 4.8856 4.7264 5.5874 6.2173 6.7008 9.1206 1.0725 1.0801 1.0319 1.0684 1.0359 1.0579 1.0573 1.1050 1.0982 1.1007 1.0956 1.1073 1.0928 1.1014 1.1083 1.0908 1.0642 1.0666 1.0785 0.0001 0.0013 0.0024 0.0029 0.0062 0.0075 0.0078 0.0107 0.0042 0.0076 0.0148 0.0220 0.0665 0.0692 0.0511 0.0828 0.0624 0.0693 0.0983 0.1417 0.0501 0.0670 0.1515 0.1183 0.1661 0.1789 0.2161 0.3505 0.1974 0.2350 0.1535 0.2939 0.3744 0.6450 0.8260 0.3507 1.1998 1.1844 0.6059 0.6107 1.0311 0.2375 1.2450 1.1215 0.6756 1.0892 0.7820 0.8678 0.8805 1.5982 0.4290 0.9542 1.3984 1.7189 1.8106 2.1393 1.9241 2.2491 1.1802 1.0917 0.8594 1.1363 1.3223 1.4591 0.9976 2.4923 0.5673 1.7417 1.4645 1.8192 0.9266 2.1122 1.0617 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