Gaussian 09 GINC-KIMIK2035 CBGUSER 000149249 EM64L-G09RevD.01 30-Jul-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 376.3039999999997 0 1 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18073.inp" -scrdir="/scratch/" chk=000149249.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 000149249 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 32 16 16 16 14 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 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 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 R49 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 3 4 7 27 15 28 9 12 29 13 14 17 37 14 26 10 11 13 16 14 20 15 18 22 19 23 30 19 21 21 31 32 25 33 34 24 35 24 36 38 26 39 40 41 42 43 44 45 46 1.4511 1.4495 1.7223 1.7788 1.3632 1.4259 1.4205 1.4015 1.0157 1.3482 1.3401 1.4276 1.0289 1.3396 1.3538 1.3953 1.3991 1.4025 1.406 1.4005 1.4026 1.4003 1.3999 1.3926 1.3949 1.3916 1.0869 1.395 1.3949 1.3947 1.0869 1.0874 1.3841 1.0866 1.087 1.3972 1.0886 1.389 1.0856 1.086 1.3773 1.0831 1.085 1.0911 1.0924 1.0915 1.0945 1.0935 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 3 3 3 4 4 7 15 9 9 12 13 1 1 17 14 5 5 10 9 9 13 9 9 14 5 5 15 6 6 10 6 6 8 2 2 12 10 10 23 7 7 19 12 12 21 15 15 17 11 11 25 17 17 18 13 13 24 16 16 24 22 22 23 20 20 26 8 8 25 1 1 1 41 41 42 2 2 2 44 44 45 1 1 1 1 1 1 2 5 5 5 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 4 7 27 7 27 27 28 12 29 29 14 17 37 37 26 10 11 11 13 16 16 14 20 20 15 18 18 10 22 22 8 11 11 12 19 19 23 30 30 19 21 21 21 31 31 17 32 32 25 33 33 18 34 34 24 35 35 24 36 36 23 38 38 26 39 39 25 40 40 41 42 43 42 43 43 44 45 46 45 46 46 120.5488 108.4207 106.8621 110.9437 107.8762 100.1783 116.9946 132.3214 112.7943 114.849 121.0821 118.1986 115.0954 113.9042 119.2593 119.862 119.8396 120.2984 117.4073 122.0037 120.589 118.9042 121.808 119.2878 120.9728 119.7507 119.2765 121.8281 120.1897 117.9821 119.0962 120.4799 120.4239 120.539 119.1027 120.3583 120.3171 121.9911 117.6912 120.0241 119.9782 119.9977 120.3648 121.3518 118.2834 119.9932 119.5378 120.464 119.9828 122.1569 117.8596 120.0096 120.6149 119.3755 121.6758 119.7545 118.5698 119.4754 120.2569 120.2678 119.9606 119.9356 120.1038 117.0135 121.4548 121.5317 124.0326 115.0494 120.918 109.3491 107.8659 109.0414 109.6009 111.1972 109.7192 110.8932 108.2469 110.4019 108.6074 109.9952 108.6294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 28 28 15 15 15 12 12 29 29 9 9 29 29 14 14 13 13 1 1 37 37 26 26 14 14 5 5 11 11 5 5 10 10 9 9 16 16 9 9 13 13 9 9 20 20 9 9 14 14 5 5 18 18 5 5 15 15 6 6 10 10 2 2 12 12 10 10 30 30 7 7 21 21 7 7 19 19 12 12 31 31 11 11 33 33 13 13 35 35 16 16 36 36 20 20 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 25 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 15 15 28 28 28 9 9 9 9 12 12 12 12 13 13 14 14 17 17 17 17 14 14 26 26 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 20 20 20 20 15 15 15 15 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 17 37 17 37 17 37 41 42 43 41 42 43 41 42 43 12 19 44 45 46 10 11 10 11 15 18 15 18 10 22 8 11 19 21 19 21 6 11 25 40 13 16 13 16 14 20 14 20 6 22 6 22 23 30 23 30 6 8 6 8 25 33 25 33 2 19 2 19 21 31 21 31 24 35 24 35 17 32 17 32 24 36 24 36 15 32 15 32 18 34 18 34 17 34 17 34 26 39 26 39 23 38 23 38 22 38 22 38 8 40 8 40 -169.0279 51.6129 -34.5131 -173.8723 79.2306 -60.1285 -177.606 63.2665 -55.8296 51.413 -67.7145 173.1894 -64.6587 176.2139 57.1177 90.0033 -90.0356 -59.2406 -178.2842 62.9327 90.0562 -89.9644 -92.2647 87.7147 179.988 -0.0471 2.346 -177.6892 -0.0039 -179.9996 -179.9924 -0.0017 70.5828 -109.3535 -149.5958 30.4679 -179.9973 0.0121 -0.0043 -179.983 179.9886 -0.0163 0.0093 -179.9956 -179.9941 0.025 -0.0148 -179.9957 0.0 179.9958 -179.9951 0.0006 -179.9948 0.2718 0.0001 -179.7333 0.011 -179.9985 179.9923 -0.0171 179.9951 -0.3157 0.0143 179.7034 -0.0625 179.9768 179.9724 0.0118 -179.9739 -0.0129 -0.0084 179.9525 179.9924 -0.0105 -0.0034 179.9937 -179.9685 -0.7809 -0.0073 179.1803 0.0018 -179.9382 179.7465 -0.1935 -179.9369 0.8831 -0.0007 -179.1807 179.9403 0.0276 0.0041 -179.9086 0.0005 179.9143 -179.9616 -0.0478 -0.0067 179.9162 -179.709 0.2139 0.0054 179.9864 -179.9917 -0.0107 -0.0045 -179.9855 179.9355 -0.0454 0.0016 179.9791 -179.9212 0.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 17762 LenP2D= 54402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.34D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00512 0.00602 0.00851 0.01327 0.01529 0.01692 0.01850 0.01898 0.01909 0.01961 0.02027 0.02076 0.02096 0.02109 0.02119 0.02120 0.02123 0.02145 0.02151 0.02153 0.02156 0.02167 0.02175 0.02183 0.02184 0.02205 0.02217 0.02250 0.02328 0.02335 0.02353 0.02375 0.02389 0.02513 0.02743 0.03531 0.04651 0.06467 0.06696 0.08364 0.08478 0.10272 0.10792 0.10983 0.11807 0.13478 0.15638 0.15707 0.15936 0.15977 0.15993 0.15994 0.15997 0.16000 0.16001 0.16007 0.16023 0.16056 0.16063 0.16239 0.16398 0.16638 0.16711 0.19202 0.21956 0.22008 0.22129 0.22294 0.22650 0.23339 0.23688 0.23775 0.24175 0.24494 0.24742 0.24811 0.24916 0.24984 0.25107 0.25168 0.25526 0.26256 0.32786 0.33133 0.34333 0.34437 0.34546 0.34621 0.34663 0.34752 0.34986 0.35178 0.35193 0.35225 0.35289 0.35334 0.35423 0.35527 0.35603 0.35633 0.38593 0.39255 0.41312 0.41947 0.42100 0.42355 0.42502 0.42768 0.43906 0.44460 0.44593 0.45047 0.45141 0.45506 0.45722 0.45947 0.46496 0.46676 0.46727 0.46999 0.47164 0.48063 0.48895 0.49569 0.52820 0.53594 0.54216 0.55620 0.56032 0.64220 0.93156 RFO step: Lambda=-1.27696318D-07. 1 2 3 0.00158290 0.00000155 0.00000000 0.00000099 0.00000012 0.00000012 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 R49 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 A81 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 3.07492 3.08184 3.94096 3.66090 2.65561 2.77843 2.67575 2.64808 1.93855 2.59136 2.57783 2.66170 1.96701 2.64042 2.53270 2.70366 2.70582 2.76305 2.71851 2.76519 2.71708 2.71904 2.68305 2.72175 2.64003 2.63107 2.06657 2.70357 2.69788 2.65661 2.06567 2.06378 2.62832 2.07022 2.07272 2.62784 2.06724 2.71640 2.07010 2.06986 2.71850 2.06767 2.07358 2.07631 2.07664 2.07594 2.08859 2.07748 2.08986 2.12146 1.87325 1.87660 1.83514 1.84319 1.90765 2.04979 2.24643 2.05227 1.97586 2.05578 1.97165 1.77073 1.97706 2.05861 2.14125 2.06657 2.07414 2.04930 2.16302 2.06955 2.07470 2.15246 2.05557 2.03094 2.18391 2.06716 2.16731 2.04132 2.07398 2.01976 2.14243 2.12086 1.98012 2.18409 2.11862 2.10722 2.08349 2.09238 2.04268 2.16034 2.07972 2.10297 2.08708 2.09311 2.08973 2.13479 2.05866 2.08631 2.09579 2.10073 2.10657 2.08890 2.08692 2.10973 2.03744 2.13578 2.10625 2.09179 2.08509 2.09696 2.09882 2.08719 2.07236 2.12095 2.08981 2.17040 2.02274 2.08998 1.86111 1.83115 1.86085 1.95998 1.97634 1.96224 1.93058 1.83717 1.93358 1.92367 1.91611 1.92160 2.99793 0.87582 -1.00383 -3.12594 0.96771 -1.15440 -2.92019 1.28080 -0.80388 1.07417 -1.00803 -3.09270 -0.89211 -2.97431 1.22421 3.12870 -0.04142 -1.01837 -3.09595 1.11055 0.96208 -2.23334 -2.33093 0.75684 -3.12009 0.07442 0.16748 -2.92120 0.01552 3.12006 -3.11229 0.04717 1.24263 -1.93139 -3.03946 0.06969 -3.09069 0.03328 0.02237 -3.13222 3.13738 0.05155 0.04983 -3.03600 -3.08345 0.09093 0.00643 -3.10237 -0.06462 3.11467 3.02429 -0.07961 -3.14068 0.01607 0.05728 -3.06916 -0.05884 3.10164 3.05179 -0.07092 -3.12041 0.04978 0.05363 -3.05936 0.02363 -3.09064 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0.00021 -0.00012 0.00010 0.00003 0.00006 -0.00001 -0.00013 0.00010 -0.00005 0.00018 -0.00006 -0.00003 -0.00014 -0.00011 -0.00010 0.00000 -0.00010 -0.00001 0.00031 0.00013 0.00005 -0.00013 -0.00006 -0.00008 0.00005 0.00003 -0.00018 -0.00001 -0.00032 -0.00014 0.00021 0.00008 0.00035 0.00022 -0.00012 0.00001 -0.00015 -0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00004 0.00007 -0.00006 -0.00003 0.00004 0.00001 0.00006 0.00003 0.00011 -0.00007 0.00012 -0.00005 0.00028 0.00001 -0.00065 -0.00019 -0.00015 -0.00006 -0.00010 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00005 0.00000 0.00004 0.00003 0.00007 0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00003 0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00002 0.00004 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00004 -0.00009 0.00039 0.00013 0.00034 0.00030 -0.00127 -0.00003 0.00031 -0.00025 -0.00001 -0.00001 0.00015 -0.00008 0.00027 0.00001 0.00018 -0.00015 -0.00003 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00002 -0.00004 0.00001 0.00007 -0.00008 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00005 0.00001 -0.00001 0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00010 -0.00002 -0.00004 0.00006 0.00001 -0.00008 0.00007 0.00001 -0.00007 0.00006 -0.00001 -0.00003 0.00005 0.00002 0.00018 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00006 -0.00008 -0.00002 -0.00001 0.00002 -0.00241 -0.00276 -0.00206 -0.00241 -0.00211 -0.00247 0.00063 0.00059 0.00058 0.00047 0.00043 0.00041 0.00050 0.00046 0.00045 0.00053 0.00051 -0.00051 -0.00054 -0.00056 -0.00059 -0.00053 -0.00017 -0.00011 -0.00010 -0.00002 -0.00048 -0.00041 0.00006 0.00000 0.00011 0.00001 -0.00023 -0.00011 -0.00004 0.00008 0.00003 0.00013 -0.00007 0.00007 0.00011 0.00016 0.00005 0.00010 -0.00006 -0.00006 0.00000 0.00000 -0.00008 -0.00003 -0.00014 -0.00008 0.00004 -0.00001 0.00009 0.00004 -0.00003 -0.00015 -0.00003 -0.00015 0.00010 0.00007 0.00009 0.00007 0.00016 0.00018 0.00010 0.00012 -0.00022 -0.00018 -0.00015 -0.00011 0.00007 0.00009 0.00002 0.00004 0.00017 0.00004 0.00015 0.00002 -0.00004 -0.00004 0.00002 0.00002 -0.00027 -0.00014 -0.00038 -0.00026 0.00024 0.00011 0.00036 0.00023 -0.00009 0.00003 -0.00013 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 0.00004 0.00004 0.00001 0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 -0.00012 0.00002 -0.00013 3.07520 3.08184 3.94031 3.66071 2.65546 2.77836 2.67565 2.64805 1.93856 2.59137 2.57786 2.66168 1.96696 2.64041 2.53274 2.70369 2.70589 2.76309 2.71851 2.76520 2.71704 2.71908 2.68303 2.72171 2.64006 2.63110 2.06657 2.70359 2.69785 2.65663 2.06566 2.06381 2.62836 2.07022 2.07272 2.62788 2.06724 2.71635 2.07010 2.06986 2.71845 2.06768 2.07358 2.07631 2.07665 2.07594 2.08860 2.07748 2.08990 2.12137 1.87364 1.87673 1.83547 1.84348 1.90638 2.04976 2.24674 2.05201 1.97586 2.05577 1.97181 1.77066 1.97733 2.05862 2.14143 2.06642 2.07412 2.04932 2.16301 2.06955 2.07470 2.15246 2.05558 2.03086 2.18399 2.06717 2.16731 2.04134 2.07396 2.01975 2.14245 2.12085 1.98017 2.18408 2.11858 2.10723 2.08355 2.09230 2.04270 2.16033 2.07971 2.10299 2.08707 2.09311 2.08976 2.13474 2.05868 2.08630 2.09584 2.10069 2.10657 2.08887 2.08694 2.10975 2.03753 2.13568 2.10623 2.09175 2.08514 2.09697 2.09875 2.08725 2.07238 2.12087 2.08987 2.17039 2.02271 2.09002 1.86113 1.83133 1.86080 1.95993 1.97630 1.96220 1.93061 1.83723 1.93350 1.92364 1.91610 1.92162 2.99552 0.87305 -1.00589 -3.12835 0.96560 -1.15687 -2.91956 1.28139 -0.80330 1.07464 -1.00760 -3.09229 -0.89161 -2.97385 1.22465 3.12924 -0.04090 -1.01889 -3.09649 1.11000 0.96149 -2.23387 -2.33110 0.75673 -3.12019 0.07439 0.16700 -2.92160 0.01558 3.12006 -3.11218 0.04718 1.24240 -1.93151 -3.03950 0.06977 -3.09066 0.03341 0.02230 -3.13216 3.13749 0.05171 0.04988 -3.03589 -3.08351 0.09087 0.00644 -3.10237 -0.06471 3.11464 3.02415 -0.07969 -3.14065 0.01605 0.05737 -3.06912 -0.05887 3.10149 3.05176 -0.07106 -3.12032 0.04985 0.05372 -3.05929 0.02379 -3.09045 3.11610 0.00186 3.12947 -0.01907 0.04188 -3.10667 -3.06064 0.05837 0.04591 -3.11826 -3.13391 0.01011 -0.02300 3.12102 0.00032 -3.12998 3.12673 -0.00357 3.11197 -0.03195 0.00113 3.14040 -3.06612 0.03224 0.04251 3.14087 -0.06446 3.12032 3.08411 -0.01430 -0.00288 -3.13254 3.11006 -0.01960 0.01201 3.13108 -3.10570 0.01337 -0.03625 3.12772 3.09409 -0.02513 -0.03837 3.11656 3.09151 -0.03675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000018 0.007606 0.001583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.734481e-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 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 1 1 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 16 16 17 17 18 18 19 20 20 21 22 22 23 23 24 25 25 26 27 27 27 28 28 28 3 4 7 27 15 28 9 12 29 13 14 17 37 14 26 10 11 13 16 14 20 15 18 22 19 23 30 19 21 21 31 32 25 33 34 24 35 24 36 38 26 39 40 41 42 43 44 45 46 1.6272 1.6308 2.0855 1.9373 1.4053 1.4703 1.4159 1.4013 1.0258 1.3713 1.3641 1.4085 1.0409 1.3972 1.3402 1.4307 1.4319 1.4621 1.4386 1.4633 1.4378 1.4389 1.4198 1.4403 1.397 1.3923 1.0936 1.4307 1.4277 1.4058 1.0931 1.0921 1.3908 1.0955 1.0968 1.3906 1.0939 1.4375 1.0954 1.0953 1.4386 1.0942 1.0973 1.0987 1.0989 1.0985 1.1052 1.0994 1.1059 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 3 3 3 4 4 7 15 9 9 12 13 1 1 17 14 5 5 10 9 9 13 9 9 14 5 5 15 6 6 10 6 6 8 2 2 12 10 10 23 7 7 19 12 12 21 15 15 17 11 11 25 17 17 18 13 13 24 16 16 24 22 22 23 20 20 26 8 8 25 1 1 1 41 41 42 2 2 2 44 44 45 1 1 1 1 1 1 2 5 5 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119.5871 118.7377 121.5213 119.7375 124.3546 115.8945 119.7467 106.6337 104.9172 106.6187 112.2984 113.2357 112.4282 110.614 105.2619 110.786 110.2179 109.7848 110.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 27 27 3 3 3 4 4 4 7 7 7 28 28 15 15 15 12 12 29 29 9 9 29 29 14 14 13 13 1 1 37 37 26 26 14 14 5 5 11 11 5 5 10 10 9 9 16 16 9 9 13 13 9 9 20 20 9 9 14 14 5 5 18 18 5 5 15 15 6 6 10 10 2 2 12 12 10 10 30 30 7 7 21 21 7 7 19 19 12 12 31 31 11 11 33 33 13 13 35 35 16 16 36 36 20 20 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 25 25 25 7 7 7 7 7 7 27 27 27 27 27 27 27 27 27 15 15 28 28 28 9 9 9 9 12 12 12 12 13 13 14 14 17 17 17 17 14 14 26 26 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 14 14 14 14 20 20 20 20 15 15 15 15 18 18 18 18 22 22 22 22 19 19 19 19 23 23 23 23 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 17 37 17 37 17 37 41 42 43 41 42 43 41 42 43 12 19 44 45 46 10 11 10 11 15 18 15 18 10 22 8 11 19 21 19 21 6 11 25 40 13 16 13 16 14 20 14 20 6 22 6 22 23 30 23 30 6 8 6 8 25 33 25 33 2 19 2 19 21 31 21 31 24 35 24 35 17 32 17 32 24 36 24 36 15 32 15 32 18 34 18 34 17 34 17 34 26 39 26 39 23 38 23 38 22 38 22 38 8 40 8 171.7685 50.1806 -57.5153 -179.1032 55.4456 -66.1423 -167.3146 73.3842 -46.0587 61.5453 -57.7559 -177.1988 -51.114 -170.4152 70.1419 179.2616 -2.373 -58.3486 -177.385 63.63 55.1231 -127.9607 -133.5525 43.3638 -178.7682 4.2638 9.5958 -167.3722 0.8892 178.7665 -178.3212 2.7026 71.1976 -110.6608 -174.1485 3.9932 -177.0832 1.9067 1.282 -179.4632 179.7586 2.9536 2.8551 -173.9499 -176.6686 5.2101 0.3685 -177.7528 -3.7026 178.4572 173.2789 -4.5613 -179.9478 0.9206 3.2818 -175.8498 -3.3711 177.7109 174.8548 -4.0633 -178.7866 2.8522 3.0728 -175.2884 1.3538 -177.0804 178.5339 0.0997 179.3183 -1.0823 2.4079 -177.9927 -175.3658 3.3391 2.6296 -178.6655 -179.5697 0.5772 -1.3264 178.8205 0.0202 -179.3325 179.1473 -0.2054 178.318 -1.8225 0.0868 179.9463 -175.6893 1.8406 2.4152 179.9451 -3.6881 178.7793 176.7139 -0.8187 -0.1627 -179.4792 178.1938 -1.1227 0.6861 179.3953 -177.9445 0.7648 -2.0753 179.2068 177.2798 -1.4381 -2.1997 178.5724 177.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.3039999999997 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.532766 0.000000 1.451056 6.728049 0.000000 1.449493 4.825043 2.518867 0.000000 6.619598 2.814317 7.959997 6.278871 0.000000 10.019565 6.962368 11.348971 9.923625 4.177897 0.000000 1.722257 4.822521 2.578976 2.617610 5.629021 8.973668 0.000000 10.634910 7.377243 11.839207 10.691923 4.817627 2.310020 9.303384 0.000000 7.688431 4.218132 9.037345 7.453179 1.420529 2.757407 6.661397 3.640717 0.000000 8.127824 5.055474 9.531194 7.828016 2.436931 2.404006 7.315483 4.119483 1.395318 0.000000 8.545807 5.057040 9.814619 8.456323 2.439929 2.379349 7.317089 2.378231 1.399113 2.423679 0.000000 5.264424 2.399748 6.580608 5.035649 1.401483 5.225354 4.227601 5.755330 2.581257 3.449233 3.451155 0.000000 9.331677 6.407408 10.714664 9.121305 3.699781 1.348224 8.473107 3.553777 2.390742 1.402530 2.747029 4.721418 0.000000 9.689519 6.414855 10.962354 9.651694 3.713132 1.340097 8.479012 1.339570 2.411055 2.780073 1.400518 4.731551 2.340746 0.000000 4.617960 1.363150 5.874979 4.180373 2.438208 6.538830 3.721724 6.976771 3.813672 4.656825 4.658650 1.400285 5.993998 6.002092 0.000000 7.647637 4.905941 9.089610 7.186502 2.848056 3.681523 7.121012 5.524524 2.450169 1.406036 3.723345 3.580587 2.439476 4.185455 4.559504 0.000000 2.707008 3.653488 3.877168 3.017569 4.201415 7.652458 1.427616 8.031976 5.257695 5.955538 5.956876 2.799985 7.147364 7.153984 2.416063 5.824295 0.000000 4.873833 3.667605 6.144813 4.998027 2.423011 5.254696 3.721186 5.779260 3.057034 3.739220 3.740787 1.399895 4.813453 4.823284 2.416139 3.934008 2.415975 0.000000 3.344270 2.377730 4.521659 3.064947 3.711423 7.638167 2.444824 8.020384 5.001057 5.783020 5.784572 2.425067 7.091307 7.098085 1.394907 5.596103 1.395018 2.789918 0.000000 8.513651 4.902169 9.674890 8.498947 2.845485 3.648135 7.118749 2.765853 2.448148 3.717916 1.402593 3.576913 4.148884 2.418808 4.556095 4.897927 5.820986 3.930700 5.592714 0.000000 3.689691 4.152778 4.867282 4.110861 3.701213 6.572221 2.444174 7.003452 4.450809 5.073111 5.074394 2.424603 6.125760 6.133440 2.789739 5.099130 1.394920 1.394673 2.416129 5.095975 0.000000 9.994872 7.390592 11.395553 9.737200 4.832248 2.375963 9.314334 4.685294 3.656998 2.395647 4.139590 5.769543 1.392567 3.610884 6.990058 2.771483 8.044311 5.792900 8.033060 5.541399 7.015941 0.000000 8.470968 6.161112 9.907993 7.984202 4.239522 4.170256 8.126622 6.307387 3.714413 2.426678 4.849901 4.905000 2.822205 5.008281 5.833244 1.391579 6.919207 5.107622 6.775437 6.127438 6.161545 2.412450 0.000000 9.617244 7.297306 11.037303 9.239180 5.058696 3.661588 9.169895 5.955366 4.179732 2.784773 5.014004 5.856258 2.436179 4.776648 6.933594 2.401638 7.955167 5.926952 7.907674 6.394472 7.041447 1.397234 1.388972 0.000000 9.614495 6.151140 10.694877 9.705628 4.229426 4.119522 8.119471 2.411806 3.704113 4.836461 2.413145 4.894391 4.960237 2.779498 5.823543 6.119061 6.910213 5.097565 6.766253 1.384087 6.152377 6.316766 7.261870 7.344595 0.000000 10.583669 7.245074 11.702251 10.697126 4.995243 3.545455 9.127112 1.353816 4.109113 4.937408 2.710609 5.797491 4.664431 2.323798 6.880309 6.322410 7.907142 5.870154 7.858487 2.354627 6.990959 5.903344 7.280166 7.099961 1.377282 0.000000 1.778780 6.385771 2.601350 2.616865 6.814122 9.645854 2.685694 10.496798 7.636815 7.825547 8.540818 5.547017 8.889194 9.507956 5.306141 7.268255 3.342985 4.841125 4.290516 8.741107 3.700095 9.369969 7.876187 8.918555 9.845119 10.629877 0.000000 5.856485 1.425856 7.101471 4.858457 3.430840 7.359693 5.535320 8.123891 4.716706 5.218584 5.779923 3.236898 6.593875 7.037171 2.378176 4.723566 4.453410 4.470250 3.214228 5.892196 4.965596 7.368503 5.787914 7.036286 7.198964 8.171881 6.600396 0.000000 7.045209 2.406350 8.371114 6.536085 1.015705 4.666023 6.132506 5.232901 2.041455 2.953743 2.925774 2.047485 4.191926 4.183038 2.564521 3.235427 4.724962 3.306140 3.952830 3.176203 4.469522 5.280029 4.581603 5.449429 4.512597 5.340046 7.409992 2.902253 0.000000 6.824199 4.056866 8.273588 6.243781 2.549757 4.583437 6.402159 6.196058 2.733860 2.185730 4.125681 3.028630 3.435011 4.869256 3.763147 1.086863 5.123606 3.574064 4.762816 5.087586 4.614628 3.857953 2.126842 3.372327 6.409742 6.824632 6.585878 3.748312 2.828805 0.000000 5.715841 4.566730 6.960520 5.928437 2.676453 4.480056 4.578754 5.077973 2.763024 3.286310 3.288220 2.173557 4.126112 4.137889 3.412376 3.700583 3.389059 1.086899 3.876465 3.698577 2.136118 5.091140 4.771203 5.373135 4.762341 5.315153 5.419836 5.305031 3.677942 3.645084 0.000000 3.254273 2.605579 4.244359 2.760851 4.585680 8.629928 2.677427 8.970796 5.940042 6.725060 6.721733 3.406428 8.065157 8.067255 2.150297 6.459393 2.160249 3.877232 1.087399 6.445898 3.404647 8.990123 7.608799 8.801582 7.587218 8.744174 4.559718 3.281544 4.648905 5.548578 4.963801 0.000000 7.809402 4.052130 8.931302 7.757990 2.546571 4.555499 6.399991 3.852180 2.731646 4.119748 2.184089 3.024234 4.836570 3.419552 3.759010 5.087267 5.120098 3.570556 4.758979 1.086588 4.611402 6.212013 6.417625 6.894364 2.121783 3.335154 8.225500 5.179061 2.758470 5.043141 3.643186 5.532649 0.000000 3.859863 5.239786 4.877875 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2.5149 -17996.1062 -2772.0509 -1531.0041 -147.0303 -112.1264 -10.1351 4.7461 53.2547 -61.3672 -2543.5722 -2501.8747 -865.4190 188.8096 54.0353 0.6259 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 0 376.3039999999997 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.686172 0.000000 1.627176 7.197984 0.000000 1.630837 4.910716 2.843307 0.000000 6.770274 2.620817 8.292539 6.515533 0.000000 10.414279 6.875293 11.839613 10.477940 4.310092 0.000000 2.085465 4.907911 3.003064 2.964117 5.657698 9.220107 0.000000 11.512578 7.175441 12.935553 11.427544 4.940160 2.338311 10.105872 0.000000 7.864824 4.012470 9.357423 7.755490 1.415946 2.895474 6.704629 3.781437 0.000000 8.039344 4.993263 9.510226 8.078434 2.497957 2.504192 7.059137 4.224844 1.430716 0.000000 9.079992 4.774862 10.541103 8.936947 2.446236 2.482302 7.760555 2.496202 1.431859 2.464444 0.000000 5.443733 2.377940 6.930654 5.335045 1.401303 5.329217 4.262789 6.115864 2.539749 3.245543 3.649329 0.000000 9.395352 6.361748 10.821753 9.510662 3.798320 1.371288 8.360456 3.594515 2.472100 1.462144 2.795705 4.631477 0.000000 10.279984 6.202847 11.721624 10.227929 3.779800 1.364131 8.965542 1.397248 2.492937 2.828676 1.463275 4.932293 2.342099 0.000000 4.708268 1.405291 6.213916 4.289597 2.413443 6.654636 3.704970 7.238328 3.780365 4.573250 4.759366 1.438852 5.989979 6.142135 0.000000 7.217744 5.043020 8.682892 7.310170 2.999004 3.776188 6.540769 5.651081 2.532638 1.438574 3.811499 3.278663 2.493917 4.258461 4.461024 0.000000 2.936913 3.770802 4.220757 3.367164 4.253689 7.876672 1.408509 8.758328 5.305391 5.709306 6.381204 2.856166 7.039469 7.599814 2.445627 5.278306 0.000000 5.126230 3.686539 6.474172 5.447406 2.503834 5.449779 3.772284 6.514254 3.105462 3.378717 4.232574 1.419808 4.625166 5.288165 2.456002 3.217856 2.462466 0.000000 3.461994 2.487275 4.891265 3.178767 3.710358 7.799443 2.421301 8.464300 4.997012 5.640461 6.007685 2.473035 7.053050 7.357281 1.397044 5.330247 1.430670 2.843184 0.000000 9.356024 4.595001 10.782595 9.097965 2.897873 3.753162 7.920448 2.866186 2.525820 3.808191 1.437816 4.007195 4.227871 2.483825 4.808710 5.053429 6.593176 4.783885 6.043669 0.000000 3.974848 4.219330 5.187822 4.592769 3.768014 6.799692 2.501620 7.868139 4.506314 4.709052 5.609316 2.453109 5.926876 6.668803 2.819357 4.311434 1.427656 1.405818 2.464834 6.043954 0.000000 9.878329 7.469169 11.248582 10.110447 4.993831 2.397013 9.007741 4.733546 3.786236 2.498658 4.235958 5.641418 1.440289 3.644039 6.993403 2.846565 7.767914 5.419087 7.938302 5.667055 6.574428 0.000000 7.866833 6.363108 9.244091 8.095887 4.389547 4.218331 7.371247 6.386100 3.791803 2.460740 4.921164 4.586274 2.851742 5.045895 5.729435 1.392300 6.231505 4.288262 6.458615 6.260367 5.184851 2.451082 0.000000 9.205382 7.474369 10.540604 9.493377 5.229308 3.678395 8.576777 6.002230 4.290174 2.860938 5.097176 5.626632 2.462520 4.801324 6.889656 2.459086 7.424978 5.283694 7.690243 6.523566 6.261710 1.390592 1.437456 0.000000 10.687061 5.840505 12.082578 10.424262 4.285867 4.168790 9.180448 2.458003 3.776182 4.906109 2.444069 5.382017 4.997575 2.807455 6.139706 6.247718 7.888461 6.091278 7.343950 1.390845 7.327907 6.389908 7.357669 7.422742 0.000000 11.661788 6.993790 13.068451 11.483386 5.096215 3.559410 10.172145 1.340248 4.220763 5.019766 2.791348 6.261340 4.686678 2.346058 7.204603 6.444689 8.852095 6.812361 8.428782 2.434733 8.117045 5.941763 7.355241 7.142509 1.438568 0.000000 1.937264 6.208428 2.880756 2.848259 6.753596 9.901399 3.282199 11.342093 7.628060 7.460750 8.979250 5.538197 8.725845 10.012747 5.175458 6.379703 3.614304 5.052878 4.280486 9.539674 4.075115 8.951681 6.731089 8.069605 10.914543 11.706432 0.000000 5.626731 1.470279 7.032235 4.529358 4.089580 8.316464 5.145564 8.500049 5.472639 6.436963 6.166613 3.733811 7.811766 7.600428 2.457868 6.387498 4.321910 4.910940 2.892022 5.828013 5.142980 8.894425 7.655406 8.832577 6.965184 8.202609 6.441089 0.000000 7.101011 2.110581 8.641941 6.625107 1.025835 4.842612 6.063518 5.108669 2.098219 3.298514 2.713635 2.036903 4.502837 4.116425 2.475825 3.829559 4.701921 3.354356 3.866267 2.756776 4.483115 5.752574 5.209130 6.041342 4.083211 5.056463 7.243359 3.498844 0.000000 6.253222 4.259321 7.764713 6.253782 2.693188 4.678689 5.710755 6.324772 2.783556 2.192897 4.197151 2.661243 3.485705 4.938464 3.630576 1.093581 4.461334 2.744607 4.425672 5.239151 3.694537 3.939772 2.156779 3.450172 6.542318 6.954650 5.473530 5.517584 3.456644 0.000000 6.015688 4.553879 7.296359 6.452045 2.772725 4.694199 4.662943 5.948244 2.838178 2.819151 3.893681 2.177850 3.854971 4.705805 3.450022 2.804360 3.450933 1.093104 3.935903 4.669064 2.168982 4.568118 3.733655 4.519341 5.893126 6.406629 5.728947 5.871477 3.757509 2.712530 0.000000 3.262141 2.798860 4.587034 2.616694 4.597114 8.795270 2.599293 9.352334 5.947082 6.645556 6.900249 3.475869 8.073144 8.291549 2.185320 6.312249 2.168936 3.934673 1.092107 6.804453 3.442453 8.971154 7.427881 8.697861 8.060047 9.225418 4.444144 2.610089 4.572492 5.357225 5.027181 0.000000 8.640643 3.740395 10.049553 8.303105 2.588057 4.664766 7.202378 3.960951 2.785191 4.201384 2.201457 3.501601 4.917259 3.484778 4.041440 5.250399 5.917610 4.436709 5.238846 1.095514 5.572165 6.344898 6.563568 7.037394 2.162170 3.437724 9.000999 4.884709 2.235207 5.210086 4.566230 5.910380 0.000000 4.194823 5.315702 5.160300 5.139569 4.665334 7.164495 2.762758 8.363336 5.192809 5.194940 6.262249 3.443312 6.258243 7.171414 3.916191 4.732426 2.189114 2.168251 3.459438 6.787065 1.096837 6.733929 5.375157 6.350304 8.015506 8.698176 4.114408 6.219251 5.462720 4.259529 2.492498 4.345703 6.409923 0.000000 10.931946 8.454954 12.276290 11.194391 5.929425 2.566668 10.011873 4.760841 4.635031 3.471866 4.823085 6.640107 2.165368 3.927814 8.011755 3.939870 8.781864 6.398309 8.972868 6.208377 7.551363 1.093937 3.460426 2.181599 6.732779 6.060825 9.991935 9.890691 6.647501 5.032990 5.491366 10.013531 7.001996 7.653502 0.000000 7.518040 6.707334 8.841761 7.788552 5.057331 5.311619 7.292149 7.470305 4.685805 3.453231 5.908428 5.041148 3.946599 6.121519 6.018208 2.157968 6.279968 4.673829 6.579153 7.198033 5.330475 3.435238 1.095449 2.194423 8.351631 8.414242 6.175618 7.885924 5.847247 2.482440 4.263680 7.483975 7.403876 5.449450 4.361608 0.000000 2.508959 5.781792 3.022415 3.757570 6.192226 9.407271 1.040896 10.392009 7.089781 7.316232 8.140822 4.798269 8.524713 9.247296 4.493823 6.770085 2.055750 4.017767 3.326282 8.385282 2.624788 9.067648 7.469762 8.601652 9.619294 10.528490 3.387391 6.135702 6.718862 6.038462 4.731305 3.626277 7.748398 2.448273 10.031523 7.361027 0.000000 9.817979 8.480795 11.085710 10.179661 6.301653 4.555295 9.309025 6.891091 5.385431 3.956063 6.163896 6.630552 3.457368 5.767064 7.862020 3.442511 8.236324 6.198468 8.585581 7.595711 7.060328 2.160623 2.195631 1.095323 8.451634 8.087332 8.527233 9.808058 7.113702 4.343004 5.423667 9.580671 8.129239 7.037566 2.528273 2.517251 9.263636 0.000000 11.094141 6.127587 12.449026 10.765810 4.975190 5.258929 9.541765 3.423631 4.690844 5.909542 3.450560 5.972596 6.079821 3.899587 6.539867 7.206696 8.312558 6.744900 7.684719 2.173225 7.889134 7.478983 8.368871 8.492050 1.094166 2.197317 11.488686 7.087672 4.627794 7.408643 6.657085 8.296243 2.516746 8.610157 7.822997 9.337327 10.022178 9.529673 0.000000 12.708590 7.968494 14.098601 12.518750 6.173903 4.407419 11.179563 2.069982 5.317081 6.077622 3.888357 7.329564 5.632107 3.325184 8.232022 7.507084 9.879742 7.873429 9.444519 3.427760 9.157112 6.803406 8.367496 8.062362 2.199991 1.097293 12.790600 9.116756 6.082708 8.042285 7.455906 10.211635 4.346556 9.718443 6.794662 9.437411 11.528742 8.960870 2.525986 0.000000 2.485721 5.437201 3.770951 3.039514 5.786256 8.880432 3.321238 10.350891 6.619162 6.417358 7.995264 4.646818 7.695567 9.007664 4.412246 5.317307 3.200169 4.230291 3.750206 8.616666 3.471860 7.942416 5.713260 7.081480 9.999545 10.749868 1.098736 5.840952 6.301742 4.390775 4.886963 4.105803 8.130640 3.668386 8.997770 5.199879 3.552628 7.590003 10.618200 11.840647 0.000000 2.461024 6.763370 3.152338 2.980725 7.494936 10.675005 4.193828 12.148641 8.395465 8.198559 9.769447 6.350800 9.468810 10.806673 5.884504 7.045161 4.561387 6.003601 5.024384 10.335302 5.109469 9.644001 7.325562 8.688250 11.720847 12.520192 1.098909 6.841560 7.909269 6.109722 6.691284 5.032512 9.783214 5.202944 10.689184 6.669174 4.374038 9.088558 12.291152 13.609169 1.825125 0.000000 2.485377 6.982019 2.960373 3.757028 7.258699 10.109107 3.496063 11.628441 8.013476 7.749103 9.348532 6.013942 8.920589 10.299930 5.827460 6.667122 3.969989 5.284771 4.913037 9.966211 4.199078 9.046993 6.887722 8.135196 11.319256 12.047952 1.098542 7.320876 7.853877 5.876733 5.822058 5.177096 9.482987 3.944923 10.042054 6.310798 3.261559 8.513766 11.922678 13.125299 1.834770 1.826349 0.000000 4.961078 2.127789 6.372039 3.691477 4.613684 8.848621 4.880329 9.265180 5.995028 6.772076 6.865430 4.080795 8.196311 8.267089 2.748989 6.485831 4.211678 5.116129 2.849052 6.698471 5.161541 9.152636 7.648540 8.923198 7.900757 9.078473 5.723571 1.105233 4.166333 5.511373 6.121927 2.382349 5.812054 6.192885 10.191135 7.724740 5.894025 9.833113 8.098182 10.030275 5.188670 5.994322 6.681155 0.000000 6.661800 2.054570 8.066214 5.472573 4.470306 8.481279 6.244095 8.490805 5.757306 6.777762 6.298041 4.431170 8.081057 7.693397 3.334388 6.832374 5.386247 5.726526 3.962378 5.856572 6.116278 9.205790 8.106562 9.222050 6.879176 8.116195 7.401036 1.099357 3.684457 6.031095 6.608107 3.704055 4.944988 7.206104 10.163193 8.385626 7.230840 10.209542 6.931072 8.970344 6.760857 7.732737 8.314536 1.808299 0.000000 5.597690 2.130449 6.854376 4.586458 4.614564 8.846698 4.914898 8.879703 6.001296 7.052070 6.590876 4.114780 8.408931 8.051638 2.789468 7.081048 4.264630 5.152572 2.893669 6.091791 5.219205 9.539345 8.374148 9.528404 7.156004 8.473772 6.700725 1.105907 4.073450 6.234739 6.146077 2.413037 5.060014 6.252618 10.519882 8.631194 5.905558 10.519804 7.156258 9.346074 6.225286 7.162404 7.515046 1.808874 1.807545 0.000000 0.2998491 0.0808453 0.0689078 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= 308 309 309 309 309 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 17483 LenP2D= 53277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.79D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 305 305 305 305 305 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1613.06678530591 -1613.29520060759 -0.228415301680 -1613.49590490267 -0.200704295075 -1612.44181984506 1.054085057612 -1613.65134344625 -1.209523601189 -1613.72600291087 -0.074659464627 -1613.73706271595 -0.011059805074 -1613.74059535290 -0.003532636948 -1613.74091869212 -0.000323339224 -1613.74094599770 -0.000027305579 -1613.74083964383 0.000106353869 -1613.74085100397 -0.000011360144 -1613.74084259448 0.000008409492 -1613.74085279442 -0.000010199934 -1613.74085319216 -0.000000397749 -1613.74085321242 -0.000000020257 -1613.74085321283 -0.000000000407 -1613.74085321300 -0.000000000175 -1613.74085321302 -0.000000000022 -1613.74085321 19 1.610048098866e+03 -9.132643895147e+03 3.231976909995e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.91051884e-01 -8.49672476e-01 -1.81870696e-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 39 40 41 42 43 44 45 46 16 8 8 8 7 7 7 7 6 6 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 -0.080546533 0.005622278 -0.088363137 -0.016926038 0.027726231 0.027816849 0.157256739 0.067349769 -0.044413654 -0.028885965 -0.072510830 0.160208587 0.005639298 0.002217442 0.027356701 -0.034378274 -0.011627574 -0.018181409 -0.032048068 0.035150186 -0.000987475 -0.033999188 0.037204997 -0.015681111 0.024646083 0.005033381 -0.004582776 0.027746477 0.006311412 0.013437332 0.032142077 0.001474577 0.016239637 -0.034131092 -0.006922740 -0.012668983 -0.015791438 0.015007617 -0.006529731 -0.002756224 -0.018101294 -0.000939802 0.019589849 -0.002580121 -0.016021034 0.013732308 -0.025269975 0.006398548 0.014906372 0.006155664 -0.003689236 0.001146514 0.002122858 -0.014720377 0.003136302 0.001552049 0.007241089 0.013599674 0.026227315 0.007763243 -0.008053282 -0.003186485 -0.007782155 -0.017285897 -0.040735415 -0.010007022 0.026979462 0.007558974 0.013748750 -0.030478361 0.002315350 -0.015354551 0.031036808 0.006009408 0.015699861 -0.041919175 -0.021433401 -0.021927881 -0.009757928 -0.033313273 -0.028764011 0.003813071 -0.014801123 0.011045885 0.004277239 0.003325310 0.008800510 0.003959460 0.006513412 0.001514691 -0.006347844 -0.000704432 -0.000397364 0.002383148 0.000892112 0.002729349 0.006227291 -0.005129627 0.002368667 0.001590106 -0.000247796 -0.006679611 -0.004024145 0.003959010 -0.001807944 0.004213200 -0.004614286 0.001995053 0.008007671 -0.000043709 0.003147989 -0.003195652 -0.005222031 -0.001731601 0.001429373 0.006727155 0.000940744 -0.005737619 0.005359059 -0.002606664 -0.005647875 -0.000841268 0.000387325 0.003246443 -0.004940442 -0.000795502 0.000144080 0.002044167 -0.004605211 -0.004705771 -0.009408249 -0.002899501 -0.001104755 0.003330776 0.004435297 0.006872079 -0.005556440 -0.001138362 0.160208587 0.027774683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1613.85379212055 -1613.85381058779 -0.000018467232 -1613.85380918620 0.000001401589 -1613.85381076990 -0.000001583700 -1613.85381090271 -0.000000132812 -1613.85381094747 -0.000000044756 -1613.85381095493 -0.000000007463 -1613.85381095578 -0.000000000853 -1613.85381095580 -0.000000000020 -1613.85381095584 -0.000000000034 -1613.85381096 10 1.607004800810e+03 -8.973817154107e+03 3.154916283516e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 939524096 MDV= 939308579 LenX= 939308579 LenY= 939203162 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. Fock matrices will be formed incrementally for 20 cycles. (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 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-9.981477 -9.979498 -9.969050 -9.963417 -9.959384 -9.953205 -9.952697 -9.947364 -9.943547 -9.942700 -9.932720 -9.932222 -9.931176 -9.927990 -9.926628 -9.926206 -9.925291 -9.918826 -7.871694 -5.892012 -5.889734 -5.888173 -0.997076 -0.965160 -0.908083 -0.894235 -0.878822 -0.852298 -0.850361 -0.791743 -0.782295 -0.760414 -0.729893 -0.710325 -0.709293 -0.701454 -0.691687 -0.677118 -0.652951 -0.625245 -0.600889 -0.597066 -0.584838 -0.569923 -0.560842 -0.546780 -0.529087 -0.522374 -0.504202 -0.497279 -0.488276 -0.458362 -0.451557 -0.447923 -0.446363 -0.437757 -0.434056 -0.432315 -0.426604 -0.425120 -0.420699 -0.416695 -0.406072 -0.403311 -0.398388 -0.396057 -0.393062 -0.383405 -0.380332 -0.378105 -0.372445 -0.364719 -0.354559 -0.343550 -0.334699 -0.327594 -0.325562 -0.315745 -0.313100 -0.305537 -0.293099 -0.267240 -0.260356 -0.247489 -0.245972 -0.244894 -0.242136 -0.240064 -0.226452 -0.221997 -0.212663 -0.205989 -0.186532 -0.132062 -0.120543 -0.070207 -0.062567 -0.051547 -0.047801 -0.032666 -0.022199 -0.020706 -0.006657 0.010362 0.019590 0.048333 0.067490 0.069337 0.079062 0.079963 0.084792 0.090274 0.093995 0.098005 0.111974 0.117804 0.122007 0.124724 0.125680 0.133537 0.136745 0.139013 0.143477 0.146023 0.148579 0.152604 0.153854 0.160447 0.163989 0.170259 0.187632 0.191999 0.201110 0.202369 0.207398 0.208526 0.213095 0.218416 0.225549 0.227159 0.229600 0.232658 0.238215 0.245172 0.246590 0.253509 0.260023 0.264310 0.267960 0.274234 0.276472 0.288769 0.290847 0.297990 0.304013 0.306216 0.312181 0.313978 0.324792 0.327832 0.328776 0.333060 0.342532 0.346623 0.353110 0.357747 0.360610 0.362846 0.366924 0.370752 0.372858 0.378068 0.379811 0.384575 0.388290 0.395186 0.399627 0.400064 0.404053 0.408856 0.413131 0.419441 0.431092 0.433331 0.434284 0.443329 0.451981 0.453989 0.459969 0.466132 0.477979 0.488225 0.495833 0.506479 0.513523 0.526440 0.537626 0.552330 0.555845 0.557261 0.557687 0.573540 0.578898 0.584644 0.591835 0.601518 0.607244 0.616667 0.621507 0.627395 0.634972 0.644449 0.645566 0.652496 0.663708 0.669976 0.674885 0.680349 0.690643 0.700902 0.704504 0.723403 0.729757 0.742360 0.747984 0.764581 0.773357 0.779869 0.793242 0.802398 0.807485 0.821802 0.835212 0.841910 0.857098 0.873445 0.883982 0.895998 0.910147 0.913645 0.929425 0.932343 0.946083 0.948098 0.951760 0.966961 0.979636 0.994923 1.003554 1.019178 1.034389 1.043113 1.045845 1.050595 1.059598 1.073275 1.087286 1.101764 1.103073 1.122740 1.132071 1.147492 1.161097 1.169606 1.188186 1.202663 1.236709 1.242138 1.261391 1.297347 1.324266 1.352390 1.364386 1.391531 1.426666 1.441224 1.452389 1.487533 1.526449 1.549468 1.574393 1.777331 5.069950 5.079393 5.104317 7.271151 22.248737 22.310075 22.427284 22.479942 22.498737 22.500158 22.536475 22.545543 22.553627 22.577277 22.594189 22.620034 22.645949 22.662121 22.670495 22.690782 22.708876 22.748790 22.762482 22.778026 31.492519 31.522491 31.533923 31.582261 41.404327 41.430616 41.534874 191.489064 121.097961 29.116757 29.119341 29.119385 22.044790 22.047517 22.045334 22.044703 15.954719 15.954597 15.955319 15.954004 15.958250 15.955767 15.953646 15.954593 15.955342 15.952398 15.952578 15.954323 15.954762 15.954663 15.954315 15.955284 15.954066 15.955653 15.952850 15.953908 18.405358 17.467091 17.473876 17.476711 2.512818 2.612145 1.823524 1.892601 2.861070 1.838601 1.845519 1.684734 1.581793 1.713010 1.673798 1.794194 1.698791 1.710574 1.673601 1.721602 1.698329 1.651676 1.659697 1.897066 2.151181 1.686435 1.613590 1.543546 1.582154 1.356994 1.485927 1.294168 1.511118 1.531507 1.493100 1.551121 1.428756 1.441096 1.294545 1.324693 1.559843 1.561913 1.333219 1.389233 1.402366 1.329716 1.466173 1.150841 1.446014 2.019152 1.315464 1.717485 1.274173 1.395949 1.070691 1.429359 1.467060 1.395014 1.561112 1.962070 1.561849 1.203941 1.399631 1.298710 2.085428 1.322417 1.431039 2.192919 2.181363 2.279983 1.774435 1.975112 1.444308 1.858398 1.861088 2.359269 1.857277 1.508679 1.567385 1.955181 2.569156 1.822284 1.775118 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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-4.22578439e-01 -3.62943985e-01 4.14500952e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0741 -0.9225 1.0536 1.7648 -256.4704 -145.0939 -155.8542 -10.3839 -6.1569 18.4921 -70.6642 40.7123 29.9520 -10.3839 -6.1569 18.4921 -468.8193 36.5981 47.8096 -70.5789 6.6446 49.6113 -21.2796 34.3263 8.3609 -3.6335 -20420.3963 -2824.1749 -1598.1517 599.6398 209.4234 439.2019 -469.5497 150.6501 -614.2542 -2570.1605 -2799.1105 -768.9200 32.9133 33.4874 302.3747 0 -1613.853811 9.172E-9 2.86E-5 -52.5371253,30.2685626,22.2685627,-7.7201564,-4.5775,13.7484357 C01 [X(C20H18N4O3S1)] -0.4225784 -0.362944 0.414501 @ -0.000110137 -0.000012020 -0.000007930 0.000072540 0.000018477 -0.000072080 0.000139401 -0.000008471 -0.000066827 0.000014904 0.000007662 0.000093366 0.000019641 0.000029730 -0.000043058 -0.000000805 -0.000018883 -0.000007990 -0.000039470 -0.000022602 0.000004213 0.000014074 -0.000033529 -0.000009702 0.000023882 -0.000031689 0.000022771 0.000018943 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0.000003697 0.000013297 -0.000004074 -0.000005087 -0.000011535 0.000004026 -0.000001754 0.000012429 0.000003517 0.000002537 -0.000001370 -0.000001930 0.000000141 -0.000003950 -0.000007407 0.000001459 -0.000006587 -0.000012962 0.000001817 0.000002296 -0.000005627 0.000001137 0.000013547 -0.000002993 -0.000000764 0.000006835 -0.000003199 0.000003192 0.000005164 0.000010241 -0.000005857 376.3039999999997 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000149249 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C20H18N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.3039999999997 0 1 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19392.inp" -scrdir="/scratch/" chk=000149249-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 000149249 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 32 16 16 16 14 14 14 14 12 12 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 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 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| 0.000226 0.000054 0.129118 0.025254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.078514e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2598.0422567157 324 756 324 103 103 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 46 46 46 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 0 376.3039999999997 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.686172 0.000000 1.627177 7.197984 0.000000 1.630838 4.910716 2.843308 0.000000 6.770274 2.620817 8.292539 6.515533 0.000000 10.414279 6.875294 11.839614 10.477940 4.310092 0.000000 2.085465 4.907911 3.003065 2.964117 5.657697 9.220107 0.000000 11.512578 7.175442 12.935553 11.427544 4.940160 2.338311 10.105872 0.000000 7.864824 4.012470 9.357423 7.755489 1.415946 2.895474 6.704628 3.781437 0.000000 8.039344 4.993263 9.510226 8.078433 2.497957 2.504192 7.059136 4.224844 1.430717 0.000000 9.079991 4.774862 10.541102 8.936946 2.446235 2.482302 7.760554 2.496203 1.431859 2.464443 0.000000 5.443733 2.377940 6.930654 5.335045 1.401304 5.329218 4.262789 6.115864 2.539748 3.245543 3.649329 0.000000 9.395352 6.361749 10.821754 9.510662 3.798321 1.371288 8.360456 3.594514 2.472101 1.462145 2.795705 4.631477 0.000000 10.279984 6.202847 11.721624 10.227928 3.779800 1.364131 8.965541 1.397248 2.492937 2.828676 1.463275 4.932293 2.342099 0.000000 4.708267 1.405291 6.213916 4.289597 2.413444 6.654637 3.704969 7.238328 3.780365 4.573249 4.759366 1.438852 5.989979 6.142135 0.000000 7.217744 5.043020 8.682893 7.310170 2.999004 3.776189 6.540769 5.651081 2.532638 1.438574 3.811498 3.278663 2.493918 4.258461 4.461024 0.000000 2.936913 3.770802 4.220758 3.367164 4.253689 7.876672 1.408509 8.758327 5.305390 5.709305 6.381203 2.856165 7.039468 7.599813 2.445627 5.278306 0.000000 5.126230 3.686540 6.474172 5.447406 2.503835 5.449778 3.772284 6.514254 3.105462 3.378716 4.232573 1.419808 4.625166 5.288165 2.456002 3.217856 2.462466 0.000000 3.461994 2.487275 4.891265 3.178767 3.710358 7.799443 2.421301 8.464301 4.997012 5.640461 6.007685 2.473035 7.053051 7.357281 1.397044 5.330247 1.430671 2.843185 0.000000 9.356024 4.595002 10.782595 9.097965 2.897872 3.753161 7.920448 2.866186 2.525820 3.808190 1.437816 4.007195 4.227871 2.483824 4.808710 5.053429 6.593176 4.783885 6.043669 0.000000 3.974848 4.219330 5.187822 4.592768 3.768015 6.799692 2.501619 7.868140 4.506314 4.709052 5.609315 2.453109 5.926877 6.668803 2.819356 4.311435 1.427655 1.405818 2.464834 6.043954 0.000000 9.878329 7.469169 11.248582 10.110447 4.993831 2.397013 9.007741 4.733546 3.786237 2.498659 4.235957 5.641418 1.440289 3.644040 6.993403 2.846565 7.767913 5.419086 7.938302 5.667055 6.574428 0.000000 7.866832 6.363109 9.244092 8.095887 4.389548 4.218330 7.371246 6.386099 3.791803 2.460740 4.921164 4.586274 2.851742 5.045895 5.729435 1.392300 6.231505 4.288262 6.458616 6.260367 5.184852 2.451081 0.000000 9.205381 7.474369 10.540604 9.493376 5.229308 3.678395 8.576776 6.002229 4.290174 2.860938 5.097175 5.626631 2.462520 4.801324 6.889655 2.459085 7.424977 5.283693 7.690243 6.523565 6.261710 1.390592 1.437455 0.000000 10.687061 5.840505 12.082578 10.424262 4.285866 4.168790 9.180447 2.458004 3.776182 4.906108 2.444069 5.382017 4.997575 2.807455 6.139707 6.247718 7.888460 6.091278 7.343949 1.390845 7.327907 6.389908 7.357668 7.422742 0.000000 11.661788 6.993791 13.068452 11.483386 5.096215 3.559410 10.172145 1.340249 4.220763 5.019766 2.791349 6.261341 4.686678 2.346058 7.204604 6.444689 8.852095 6.812361 8.428783 2.434733 8.117045 5.941764 7.355241 7.142509 1.438569 0.000000 1.937264 6.208428 2.880756 2.848259 6.753596 9.901399 3.282199 11.342093 7.628059 7.460750 8.979249 5.538197 8.725846 10.012747 5.175457 6.379702 3.614304 5.052878 4.280487 9.539674 4.075115 8.951681 6.731089 8.069604 10.914542 11.706433 0.000000 5.626731 1.470278 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5.728947 5.871476 3.757508 2.712529 0.000000 3.262141 2.798860 4.587034 2.616694 4.597115 8.795270 2.599292 9.352335 5.947081 6.645556 6.900248 3.475869 8.073145 8.291549 2.185320 6.312249 2.168936 3.934674 1.092107 6.804454 3.442453 8.971154 7.427881 8.697860 8.060047 9.225419 4.444144 2.610089 4.572493 5.357225 5.027181 0.000000 8.640643 3.740395 10.049554 8.303104 2.588056 4.664767 7.202377 3.960952 2.785191 4.201383 2.201458 3.501602 4.917259 3.484777 4.041441 5.250399 5.917609 4.436709 5.238846 1.095515 5.572165 6.344898 6.563568 7.037394 2.162170 3.437724 9.000999 4.884708 2.235206 5.210087 4.566230 5.910380 0.000000 4.194822 5.315702 5.160301 5.139569 4.665334 7.164495 2.762758 8.363336 5.192809 5.194940 6.262249 3.443312 6.258244 7.171414 3.916191 4.732427 2.189114 2.168251 3.459439 6.787065 1.096837 6.733929 5.375157 6.350304 8.015506 8.698176 4.114409 6.219251 5.462720 4.259529 2.492498 4.345703 6.409923 0.000000 10.931945 8.454953 12.276290 11.194391 5.929425 2.566667 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2.485721 5.437201 3.770951 3.039514 5.786256 8.880432 3.321238 10.350891 6.619162 6.417358 7.995264 4.646818 7.695568 9.007664 4.412246 5.317307 3.200169 4.230291 3.750207 8.616667 3.471860 7.942416 5.713260 7.081480 9.999545 10.749868 1.098736 5.840952 6.301743 4.390775 4.886963 4.105804 8.130640 3.668386 8.997769 5.199879 3.552628 7.590003 10.618201 11.840648 0.000000 2.461024 6.763370 3.152339 2.980725 7.494937 10.675005 4.193828 12.148641 8.395465 8.198560 9.769446 6.350800 9.468811 10.806673 5.884503 7.045161 4.561387 6.003602 5.024385 10.335302 5.109469 9.644001 7.325563 8.688250 11.720847 12.520192 1.098909 6.841560 7.909270 6.109722 6.691284 5.032512 9.783215 5.202944 10.689184 6.669175 4.374037 9.088558 12.291153 13.609170 1.825125 0.000000 2.485377 6.982018 2.960373 3.757028 7.258699 10.109107 3.496063 11.628441 8.013476 7.749102 9.348532 6.013942 8.920589 10.299930 5.827459 6.667121 3.969989 5.284771 4.913037 9.966210 4.199077 9.046993 6.887722 8.135196 11.319255 12.047952 1.098542 7.320876 7.853877 5.876733 5.822058 5.177096 9.482987 3.944922 10.042054 6.310798 3.261559 8.513766 11.922678 13.125299 1.834769 1.826349 0.000000 4.961079 2.127789 6.372040 3.691477 4.613684 8.848621 4.880329 9.265181 5.995027 6.772076 6.865430 4.080795 8.196312 8.267089 2.748990 6.485832 4.211679 5.116130 2.849052 6.698471 5.161541 9.152636 7.648540 8.923197 7.900757 9.078473 5.723571 1.105232 4.166333 5.511373 6.121927 2.382349 5.812054 6.192885 10.191135 7.724740 5.894026 9.833113 8.098182 10.030275 5.188671 5.994323 6.681156 0.000000 6.661800 2.054570 8.066214 5.472572 4.470306 8.481279 6.244094 8.490805 5.757305 6.777762 6.298041 4.431170 8.081058 7.693397 3.334388 6.832374 5.386247 5.726527 3.962378 5.856572 6.116278 9.205790 8.106562 9.222050 6.879176 8.116195 7.401036 1.099357 3.684458 6.031095 6.608107 3.704055 4.944987 7.206105 10.163192 8.385626 7.230840 10.209543 6.931072 8.970345 6.760858 7.732737 8.314535 1.808298 0.000000 5.597691 2.130448 6.854376 4.586458 4.614564 8.846698 4.914898 8.879703 6.001295 7.052070 6.590875 4.114780 8.408931 8.051638 2.789468 7.081047 4.264630 5.152572 2.893669 6.091791 5.219204 9.539345 8.374148 9.528403 7.156004 8.473771 6.700725 1.105907 4.073450 6.234739 6.146077 2.413037 5.060013 6.252618 10.519881 8.631193 5.905558 10.519804 7.156258 9.346074 6.225286 7.162404 7.515046 1.808874 1.807545 0.000000 C20H18N4O3S 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 0 376.3039999999997 AuxInfo=1/0/N:28,27,23,24,25,16,20,22,21,18,26,19,17,10,11,13,12,15,9,14,8,5,6,7,3,4,2,1/E:(25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,23.2,25.1,26.1/rA:46SOO1O1NN2NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s5;s9;s9;s5;s6s10;s6s8s11;s2s12;s10;s7;s12;s15s17;s11;s17s18;s13;s16;s22s23;s20;s8s25;s1;s2;s5;s16;s18;s19;s20;s21;s22;s23;s7;s24;s25;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2998491 0.0808453 0.0689078 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= 21736 NPrTT= 111326 LenC2= 17483 LenP2D= 53277. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 3.79D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 305 305 305 305 305 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1613.14209588120 -1613.33463908825 -0.192543207051 -1613.02251837134 0.312120716912 -1610.60384483725 2.418673534094 -1610.60387097887 -0.000026141622 -1608.29658395312 2.307287025754 -1599.27841803575 9.018165917370 -1593.99715018446 5.281267851286 -1611.98213916126 -17.984988976797 -1605.20638834566 6.775750815595 -1613.40445672498 -8.198068379321 -1613.08447733135 0.319979393637 -1611.95073307793 1.133744253418 -1613.67861342608 -1.727880348147 -1613.81775669821 -0.139143272137 -1613.84063302589 -0.022876327676 -1613.85265503574 -0.012022009856 -1613.85356043980 -0.000905404057 -1613.85371433823 -0.000153898426 -1613.85375189603 -0.000037557800 -1613.85375799326 -0.000006097230 -1613.85376420647 -0.000006213209 -1613.85376605467 -0.000001848205 -1613.85376643194 -0.000000377273 -1613.85376653606 -0.000000104119 -1613.85376658969 -0.000000053629 -1613.85376660735 -0.000000017658 -1613.85376660816 -0.000000000811 -1613.85376660828 -0.000000000123 -1613.85376660825 0.000000000029 -1613.85376661 30 1.607005059192e+03 -8.973817664860e+03 3.154916582345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 939524096 MDV= 939308047 LenX= 939308047 LenY= 939202630 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 4.90D+03 6.42D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.43D+03 7.39D+00. 138 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.63D+00 3.90D-01. 138 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 7.26D-03 8.94D-03. 115 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 2.85D-06 1.86D-04. 21 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D-10 1.10D-06. 3 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 3.50D-14 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 383.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 616.696 -46.724 354.984 -14.486 8.654 177.732 1533.823 -136.284 793.349 -42.676 -1.624 392.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9543.800S 2017-07-30T23:22:47.000+02:00 -88.27953 -18.82264 -18.76843 -18.76707 -14.05849 -14.03917 -14.00742 -14.00280 -9.98990 -9.98564 -9.98147 -9.97950 -9.96905 -9.96341 -9.95939 -9.95321 -9.95270 -9.94737 -9.94355 -9.94271 -9.93272 -9.93221 -9.93116 -9.92799 -9.92662 -9.92620 -9.92527 -9.91882 -7.87169 -5.89201 -5.88973 -5.88817 -0.99707 -0.96516 -0.90808 -0.89424 -0.87882 -0.85230 -0.85036 -0.79174 -0.78229 -0.76041 -0.72989 -0.71033 -0.70929 -0.70145 -0.69169 -0.67712 -0.65295 -0.62524 -0.60089 -0.59707 -0.58484 -0.56992 -0.56084 -0.54678 -0.52909 -0.52237 -0.50420 -0.49728 -0.48828 -0.45836 -0.45156 -0.44792 -0.44636 -0.43776 -0.43406 -0.43232 -0.42660 -0.42512 -0.42070 -0.41669 -0.40607 -0.40331 -0.39839 -0.39606 -0.39306 -0.38340 -0.38033 -0.37810 -0.37244 -0.36472 -0.35456 -0.34355 -0.33470 -0.32759 -0.32556 -0.31574 -0.31310 -0.30554 -0.29310 -0.26724 -0.26035 -0.24749 -0.24597 -0.24489 -0.24213 -0.24006 -0.22645 -0.22200 -0.21266 -0.20599 -0.18653 -0.13206 -0.12054 -0.07021 -0.06256 -0.05154 -0.04780 -0.03267 -0.02220 -0.02070 -0.00665 0.01036 0.01959 0.04833 0.06749 0.06934 0.07906 0.07997 0.08480 0.09029 0.09399 0.09800 0.11197 0.11780 0.12200 0.12473 0.12568 0.13355 0.13675 0.13901 0.14348 0.14603 0.14858 0.15260 0.15386 0.16045 0.16399 0.17025 0.18762 0.19202 0.20111 0.20237 0.20741 0.20851 0.21310 0.21841 0.22555 0.22715 0.22960 0.23265 0.23820 0.24516 0.24655 0.25350 0.26003 0.26431 0.26796 0.27423 0.27651 0.28880 0.29084 0.29799 0.30402 0.30625 0.31220 0.31398 0.32479 0.32785 0.32878 0.33305 0.34253 0.34664 0.35312 0.35771 0.36063 0.36285 0.36695 0.37075 0.37286 0.37808 0.37981 0.38457 0.38831 0.39519 0.39963 0.40007 0.40405 0.40885 0.41314 0.41943 0.43108 0.43335 0.43430 0.44333 0.45197 0.45396 0.45996 0.46614 0.47799 0.48824 0.49586 0.50648 0.51352 0.52644 0.53763 0.55232 0.55585 0.55723 0.55770 0.57354 0.57889 0.58465 0.59183 0.60152 0.60727 0.61666 0.62151 0.62740 0.63495 0.64446 0.64562 0.65251 0.66370 0.66999 0.67488 0.68034 0.69064 0.70088 0.70449 0.72342 0.72977 0.74234 0.74798 0.76456 0.77335 0.77988 0.79325 0.80240 0.80747 0.82179 0.83521 0.84190 0.85711 0.87344 0.88397 0.89601 0.91015 0.91367 0.92943 0.93235 0.94611 0.94808 0.95177 0.96694 0.97963 0.99493 1.00356 1.01918 1.03439 1.04312 1.04585 1.05061 1.05956 1.07327 1.08723 1.10171 1.10308 1.12276 1.13207 1.14749 1.16109 1.16963 1.18819 1.20269 1.23673 1.24219 1.26139 1.29735 1.32426 1.35238 1.36438 1.39153 1.42668 1.44120 1.45241 1.48754 1.52643 1.54941 1.57437 1.77732 5.06997 5.07939 5.10432 7.27116 22.24874 22.31008 22.42728 22.47994 22.49874 22.50016 22.53648 22.54554 22.55363 22.57729 22.59419 22.62003 22.64595 22.66213 22.67050 22.69079 22.70888 22.74879 22.76249 22.77802 31.49253 31.52249 31.53393 31.58226 41.40433 41.43062 41.53488 191.48907 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 S O O O N N N N C C 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 0.973697 -0.320621 -0.540074 -0.549518 -0.483895 0.055598 -0.483928 0.055431 0.232517 0.237964 0.202086 0.270341 -0.104206 -0.332414 0.163856 -0.339266 0.279960 -0.278725 -0.405602 -0.311049 -0.394535 -0.292532 -0.262759 -0.232532 -0.195508 -0.364818 -0.765831 -0.530180 0.347213 0.267464 0.273654 0.302128 0.243992 0.232365 0.273364 0.232091 0.267259 0.236455 0.234571 0.246326 0.272345 0.296755 0.264196 0.250084 0.243083 0.233202 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 N N N N C C C C C C C C C C C C C C C C C C C C 0.973697 -0.320621 -0.540074 -0.549518 -0.136682 0.055598 -0.216669 0.055431 0.232517 0.237964 0.202086 0.270341 -0.104206 -0.332414 0.163856 -0.071802 0.279960 -0.005071 -0.103473 -0.067058 -0.162170 -0.019168 -0.030669 0.003923 0.039063 -0.118492 0.067465 0.196188 0.00000 3.88671913e-01 1.21495921e-01 5.62345351e-01 6.16696203e+02 -4.67237282e+01 3.54983770e+02 -1.44857327e+01 8.65378864e+00 1.77732315e+02 -9.6413 -4.4252 -2.2189 0.0010 0.0015 0.0022 12.9187 18.9666 20.0501 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4219 18.9432 20.0020 39.9860 44.4141 50.7229 81.6485 92.1346 110.2868 114.1346 116.6728 138.7288 146.4091 156.6328 173.1531 180.6667 215.6941 233.1211 239.1990 251.4146 270.8073 275.9645 294.9534 311.2196 322.3502 366.0632 387.5613 395.5642 397.1956 407.1608 439.1896 451.3462 464.4180 476.9227 506.3942 525.3906 535.9598 539.7268 557.7763 580.3765 591.6879 599.9330 616.7201 633.2997 637.3037 668.8337 705.4186 712.6522 720.3639 762.4804 771.7475 786.1048 793.3813 801.5756 805.2657 826.3178 837.8449 854.0451 861.5014 875.6263 884.8568 888.6975 926.4821 930.7379 931.7652 940.1345 944.2317 971.2078 981.8049 997.7098 998.0898 1003.5729 1018.6217 1030.7195 1066.9807 1100.6373 1117.8478 1121.6382 1153.0254 1155.3350 1174.8117 1178.1205 1181.8248 1198.1274 1220.9768 1252.5717 1264.8089 1278.3172 1282.3786 1288.6223 1315.7275 1346.8936 1353.1727 1380.6623 1390.4188 1399.3737 1409.0568 1415.6213 1424.8907 1434.7397 1446.6144 1452.6005 1466.5990 1467.8040 1472.3028 1482.3990 1497.3759 1513.7530 1537.7491 1552.6349 1575.0003 1589.6638 1605.0189 1624.7681 2979.4914 3028.2218 3075.8884 3119.9379 3129.8004 3134.2791 3136.2996 3136.6987 3149.4112 3166.2362 3168.9991 3171.5066 3175.7497 3178.6094 3182.5653 3190.0114 3339.4759 3479.7163 6.1730 5.4208 7.0721 4.7022 5.1725 5.4823 5.0017 4.1068 4.3184 4.1444 7.9726 4.6357 1.5947 2.5029 4.1898 4.3000 1.8280 4.4192 4.1755 2.9528 5.1748 2.8935 4.6182 6.9523 6.1731 7.3882 4.7048 4.3740 5.0430 4.9855 5.8299 3.7878 4.6632 3.4412 3.1881 7.4871 8.1515 5.0031 4.7846 2.6719 5.0905 3.3067 3.9580 5.8052 2.3052 6.1432 5.3232 5.4086 3.8845 3.0650 1.6697 1.5148 4.0329 1.5150 7.5870 3.6927 1.5564 4.5959 1.6508 1.9878 3.7569 2.2179 2.3662 3.4755 2.2880 1.4550 1.3238 1.3525 1.3800 3.0742 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