Gaussian 09 GINC-KIMIK2021 CBGUSER 000145185 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.1765999999999 0 1 AuxInfo=1/0/N:17,18,5,6,15,16,7,8,11,12,9,10,13,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,5.3,6.3,13.3,14.3/rA:42NNNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s2s9;s3s5;s4s6;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7663.inp" -scrdir="/scratch/" chk=000145185.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 000145185 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 14 14 14 14 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 7 9 35 8 10 36 11 13 37 12 14 38 7 11 19 20 8 12 21 22 23 24 25 26 10 27 28 29 30 31 32 33 34 14 15 16 17 39 18 40 18 41 42 1.4598 1.46 1.0197 1.4628 1.467 1.0202 1.4504 1.39 1.012 1.4515 1.3935 1.0119 1.5373 1.5356 1.0973 1.0979 1.5368 1.535 1.0965 1.0975 1.0963 1.0965 1.0969 1.097 1.5337 1.0965 1.0969 1.0967 1.0964 1.096 1.0963 1.0962 1.0963 1.4235 1.4085 1.4089 1.3937 1.0875 1.3946 1.0875 1.3862 1.0859 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 8 8 10 11 11 13 12 12 14 7 7 7 11 11 19 8 8 8 12 12 21 1 1 1 5 5 23 2 2 2 6 6 25 1 1 1 10 10 27 2 2 2 9 9 29 3 3 3 5 5 31 4 4 4 6 6 33 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 35 35 10 36 36 13 37 37 14 38 38 11 19 20 19 20 20 12 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 14 15 15 13 16 16 17 39 39 18 40 40 18 41 41 17 42 42 112.6485 109.8604 109.6196 112.1939 109.1158 108.3364 124.6938 117.4892 117.8013 124.1953 117.4126 118.2746 114.797 107.8916 109.6515 107.9488 109.726 106.47 113.9065 110.7704 107.2839 110.4485 107.6219 106.4323 111.1411 110.316 109.7724 109.2101 108.4836 107.8374 113.5637 110.7713 108.064 110.0166 108.1784 105.9049 109.6262 109.6503 111.0024 108.9581 109.957 107.6011 110.3769 109.341 111.297 108.6795 109.6907 107.3712 110.9655 109.7882 110.289 108.1964 109.3401 108.1923 111.2144 110.961 108.9779 108.9096 108.6315 108.0645 119.8224 121.393 118.7329 119.9815 121.6042 118.4074 121.5257 120.8304 117.631 121.6293 120.9823 117.3838 119.7758 120.0449 120.1785 119.8314 120.0127 120.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 9 9 9 35 35 35 7 7 7 35 35 35 10 10 10 36 36 36 8 8 8 36 36 36 13 13 13 37 37 37 11 11 37 37 14 14 14 38 38 38 12 12 38 38 11 11 11 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 12 12 12 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 3 3 15 15 3 3 14 14 4 4 13 13 13 13 39 39 14 14 40 40 15 15 41 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 5 23 24 5 23 24 10 27 28 10 27 28 6 25 26 6 25 26 9 29 30 9 29 30 5 31 32 5 31 32 14 15 14 15 6 33 34 6 33 34 13 16 13 16 1 23 24 1 23 24 1 23 24 3 31 32 3 31 32 3 31 32 2 25 26 2 25 26 2 25 26 4 33 34 4 33 34 4 33 34 2 29 30 2 29 30 2 29 30 4 16 4 16 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 42 -178.8211 59.8908 -58.807 -56.3037 -177.5918 63.7104 -174.337 66.0872 -52.665 63.0105 -56.5653 -175.3175 85.1696 -39.2197 -154.8138 -154.7645 80.8463 -34.7479 -173.8212 66.6762 -51.7769 65.6606 -53.842 -172.2951 -175.5449 64.8999 -54.228 5.9257 -113.6295 127.2425 161.5735 -15.7788 -19.9012 162.7465 171.3939 49.9966 -68.8777 -4.5882 -125.9854 115.1402 -177.5446 1.4905 -1.5946 177.4404 -67.1597 54.774 172.0641 172.4515 -65.6148 51.6754 56.8807 178.8144 -63.8955 65.4816 -174.0153 -56.3912 -174.1612 -53.6581 63.966 -58.5193 61.9838 179.6079 67.8647 -167.3392 -52.0869 -57.3636 67.4325 -177.3152 -173.1403 -48.3442 66.908 -75.1819 47.4065 164.884 50.2173 172.8057 -69.7168 166.0157 -71.3959 46.0816 71.6903 -168.4075 -51.2959 -168.3102 -48.4081 68.7036 -50.6069 69.2953 -173.5931 -2.0838 178.8505 175.3387 -3.7269 -179.6303 -0.9687 2.9893 -178.3491 -176.8127 2.3888 2.237 -178.5615 -0.5987 179.0664 -179.3015 0.3637 0.1519 179.5256 -179.0771 0.2966 -1.0025 179.6247 179.3328 -0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 252 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11255 LenP2D= 36083. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.38D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00222 0.00472 0.00488 0.00538 0.00691 0.00784 0.01041 0.01216 0.01265 0.01408 0.01632 0.01696 0.01876 0.01957 0.02013 0.02065 0.02077 0.02151 0.02211 0.02223 0.02237 0.02531 0.02879 0.03302 0.03418 0.03770 0.03883 0.04340 0.04434 0.04636 0.04748 0.04998 0.05064 0.05436 0.05479 0.05554 0.05829 0.06235 0.06509 0.08040 0.08505 0.08614 0.09155 0.09204 0.09237 0.09334 0.09346 0.09503 0.09667 0.10420 0.12017 0.12108 0.12344 0.12682 0.12841 0.13038 0.13323 0.14581 0.15716 0.15989 0.16001 0.16008 0.16013 0.17073 0.17561 0.19353 0.21657 0.21964 0.22057 0.22162 0.22508 0.22584 0.23639 0.24316 0.24623 0.25170 0.27797 0.28669 0.28844 0.29148 0.29696 0.33185 0.33877 0.33915 0.33948 0.33982 0.33992 0.34023 0.34033 0.34060 0.34077 0.34080 0.34096 0.34098 0.34105 0.34115 0.34226 0.35080 0.35115 0.35259 0.35286 0.35584 0.36404 0.36709 0.37252 0.38192 0.38660 0.40298 0.40910 0.41386 0.44011 0.44390 0.44585 0.45517 0.45725 0.45827 0.46453 0.47359 0.47581 0.48804 RFO step: Lambda=-4.68212857D-07. 1 2 3 0.00114220 0.00000123 0.00000000 0.00000226 0.00000218 0.00000218 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 2.81292 2.79397 1.94867 2.81953 2.79684 1.94465 2.75787 2.64118 1.94968 2.76935 2.66608 1.95979 2.92065 2.92272 2.09211 2.09674 2.92537 2.91599 2.09315 2.09324 2.09448 2.11143 2.10964 2.09248 2.91409 2.11160 2.09562 2.11327 2.09287 2.09971 2.11056 2.11598 2.09728 2.73612 2.68294 2.67788 2.67822 2.06984 2.67978 2.06949 2.66156 2.07140 2.07092 2.01523 1.93746 1.94178 2.01148 1.94894 1.93238 2.16135 1.99375 2.12754 2.11117 1.94591 2.09023 1.99974 1.89452 1.90308 1.89035 1.90803 1.86327 1.98358 1.91858 1.88890 1.90620 1.89739 1.86534 1.93865 1.87750 1.95893 1.90908 1.91265 1.86476 1.96398 1.94321 1.88083 1.91032 1.89460 1.86753 1.95983 1.96674 1.88055 1.89428 1.90489 1.85381 1.95329 1.95591 1.89244 1.89140 1.91006 1.85804 1.94015 1.92232 1.95102 1.88831 1.90531 1.85375 1.93048 1.95656 1.91341 1.89874 1.90954 1.85319 2.07410 2.13645 2.07250 2.07213 2.13602 2.07441 2.11761 2.08639 2.07914 2.12075 2.08469 2.07772 2.09273 2.08680 2.10366 2.08715 2.09018 2.10577 3.04808 0.95930 -1.08707 -1.00445 -3.09323 1.14359 -2.91453 1.22301 -0.81632 1.14015 -1.00549 -3.04482 1.47893 -0.67317 -2.71610 -2.57965 1.55143 -0.49150 -3.07627 1.07798 -0.96777 0.97401 -1.15493 3.08251 2.82963 0.73689 -1.31961 -0.34675 -2.43949 1.78720 -3.11385 0.01036 0.06510 -3.09387 3.13209 1.00960 -1.04389 0.52922 -1.59327 2.63642 3.11909 0.01602 -0.60474 2.57537 -1.24602 0.82383 2.86274 2.92207 -1.29127 0.74764 0.89845 2.96830 -1.27598 0.96232 3.07515 -1.19789 3.07971 -1.09065 0.91950 -1.17947 0.93335 2.94350 1.19381 -2.91902 -0.88634 -0.94859 1.22176 -3.02874 -2.97998 -0.80963 1.22306 -1.11681 1.03942 3.05687 1.03238 -3.09457 -1.07713 3.06174 -1.06521 0.95224 1.24794 -2.86975 -0.85030 -2.84933 -0.68383 1.33561 -0.83610 1.32939 -2.93434 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-0.00007 -0.00008 -0.00021 0.00008 0.00000 0.00029 0.00015 0.00010 0.00015 0.00010 0.00000 0.00005 -0.00030 -0.00025 2.81289 2.79389 1.94858 2.81954 2.79626 1.94447 2.75776 2.64135 1.94984 2.76913 2.66567 1.95990 2.92071 2.92268 2.09202 2.09675 2.92553 2.91610 2.09317 2.09318 2.09448 2.11146 2.10952 2.09249 2.91402 2.11170 2.09562 2.11329 2.09294 2.09955 2.11068 2.11605 2.09727 2.73619 2.68301 2.67791 2.67823 2.06982 2.67975 2.06951 2.66156 2.07140 2.07092 2.01516 1.93750 1.94160 2.01180 1.94919 1.93325 2.16115 1.99350 2.12789 2.11166 1.94565 2.09120 1.99964 1.89431 1.90328 1.89076 1.90761 1.86343 1.98357 1.91863 1.88856 1.90634 1.89752 1.86536 1.93911 1.87738 1.95898 1.90926 1.91236 1.86446 1.96464 1.94281 1.88075 1.91009 1.89476 1.86741 1.96004 1.96685 1.88074 1.89382 1.90501 1.85362 1.95379 1.95607 1.89234 1.89118 1.90987 1.85785 1.93971 1.92214 1.95131 1.88861 1.90533 1.85378 1.93016 1.95690 1.91323 1.89837 1.91008 1.85320 2.07423 2.13646 2.07237 2.07226 2.13584 2.07447 2.11764 2.08657 2.07893 2.12079 2.08460 2.07777 2.09280 2.08674 2.10364 2.08706 2.09020 2.10583 3.04622 0.95703 -1.08892 -1.00657 -3.09576 1.14147 -2.91458 1.22333 -0.81596 1.14026 -1.00502 -3.04430 1.47918 -0.67281 -2.71531 -2.57769 1.55352 -0.48899 -3.07456 1.07949 -0.96605 0.97432 -1.15481 3.08283 2.82927 0.73655 -1.32005 -0.35025 -2.44297 1.78361 -3.11517 0.00900 0.06717 -3.09184 3.13339 1.01136 -1.04224 0.52807 -1.59396 2.63563 3.11727 0.01379 -0.60430 2.57541 -1.24619 0.82390 2.86238 2.92160 -1.29150 0.74698 0.89780 2.96789 -1.27681 0.96356 3.07609 -1.19673 3.08091 -1.08975 0.92061 -1.17809 0.93444 2.94480 1.19434 -2.91872 -0.88622 -0.94827 1.22185 -3.02883 -2.97951 -0.80939 1.22312 -1.11631 1.03989 3.05744 1.03304 -3.09394 -1.07640 3.06258 -1.06441 0.95314 1.24836 -2.86895 -0.84995 -2.84895 -0.68308 1.33592 -0.83614 1.32973 -2.93445 -0.03134 3.07349 3.12701 -0.05133 -3.07765 0.05395 0.04654 -3.10504 3.12427 -0.02503 0.02084 -3.12846 -0.00985 3.13117 -3.14150 -0.00048 0.01611 -3.13956 -3.11781 0.00970 -0.02193 3.13388 3.12025 -0.00713 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000028 0.004621 0.001142 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.023440e-06 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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 7 9 35 8 10 36 11 13 37 12 14 38 7 11 19 20 8 12 21 22 23 24 25 26 10 27 28 29 30 31 32 33 34 14 15 16 17 39 18 40 18 41 42 1.4885 1.4785 1.0312 1.492 1.48 1.0291 1.4594 1.3977 1.0317 1.4655 1.4108 1.0371 1.5455 1.5466 1.1071 1.1095 1.548 1.5431 1.1076 1.1077 1.1083 1.1173 1.1164 1.1073 1.5421 1.1174 1.109 1.1183 1.1075 1.1111 1.1169 1.1197 1.1098 1.4479 1.4198 1.4171 1.4173 1.0953 1.4181 1.0951 1.4084 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 7 9 8 8 10 11 11 13 12 12 14 7 7 7 11 11 19 8 8 8 12 12 21 1 1 1 5 5 23 2 2 2 6 6 25 1 1 1 10 10 27 2 2 2 9 9 29 3 3 3 5 5 31 4 4 4 6 6 33 3 3 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 35 35 10 36 36 13 37 37 14 38 38 11 19 20 19 20 20 12 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 5 31 32 31 32 32 6 33 34 33 34 34 14 15 15 13 16 16 17 39 39 18 40 40 18 41 41 17 42 42 115.4644 111.0081 111.2557 115.2496 111.6658 110.7173 123.8364 114.2333 121.8993 120.9611 111.4926 119.7616 114.5769 108.5482 109.0387 108.309 109.3222 106.7578 113.6509 109.9266 108.2257 109.2174 108.7122 106.8763 111.0767 107.5729 112.2385 109.3822 109.5865 106.8429 112.5279 111.3379 107.7635 109.4531 108.5527 107.0018 112.2899 112.6861 107.7475 108.534 109.142 106.2158 111.9153 112.0656 108.4288 108.3692 109.4386 106.4577 111.1622 110.1409 111.7851 108.1921 109.1665 106.212 110.6085 112.1027 109.6302 108.7899 109.4083 106.18 118.8373 122.4098 118.7456 118.7245 122.3848 118.8548 121.3302 119.5413 119.1262 121.51 119.4441 119.0445 119.9044 119.5646 120.531 119.5848 119.7583 120.6519 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 9 9 35 35 35 7 7 7 35 35 35 10 10 10 36 36 36 8 8 8 36 36 36 13 13 13 37 37 37 11 11 37 37 14 14 14 38 38 38 12 12 38 38 11 11 11 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 12 12 12 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 1 1 1 27 27 27 28 28 28 3 3 15 15 3 3 14 14 4 4 13 13 13 13 39 39 14 14 40 40 15 15 41 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 12 12 12 12 12 12 14 14 14 14 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 5 23 24 5 23 24 10 27 28 10 27 28 6 25 26 6 25 26 9 29 30 9 29 30 5 31 32 5 31 32 14 15 14 15 6 33 34 6 33 34 13 16 13 16 1 23 24 1 23 24 1 23 24 3 31 32 3 31 32 3 31 32 2 25 26 2 25 26 2 25 26 4 33 34 4 33 34 4 33 34 2 29 30 2 29 30 2 29 30 4 16 4 16 17 39 17 39 18 40 18 40 18 41 18 41 17 42 17 42 16 42 16 174.642 54.9639 -62.2843 -57.5507 -177.2288 65.523 -166.9903 70.0736 -46.772 65.326 -57.6101 -174.4556 84.7363 -38.5699 -155.6211 -147.8033 88.8904 -28.1607 -176.2572 61.7635 -55.4491 55.8066 -66.1727 176.6147 162.1257 42.2206 -75.6082 -19.8671 -139.7722 102.399 -178.4107 0.5937 3.7298 -177.2658 179.4555 57.8457 -59.8107 30.3221 -91.2877 151.0559 178.7108 0.9178 -34.6493 147.5577 -71.3914 47.202 164.0227 167.4226 -73.984 42.8367 51.4776 170.071 -73.1083 55.137 176.193 -68.6339 176.4543 -62.4897 52.6834 -67.5789 53.4771 168.6502 68.4001 -167.2478 -50.7833 -54.3505 70.0016 -173.5339 -170.7402 -46.3881 70.0763 -63.9887 59.5544 175.1455 59.151 -177.3059 -61.7148 175.425 -61.0319 54.5592 71.5015 -164.4246 -48.7189 -163.2545 -39.1807 76.5251 -47.9051 76.1687 -168.1255 -1.7642 176.1079 179.1945 -2.9334 -176.3545 3.0857 2.6508 -177.9091 178.9885 -1.4526 1.1983 -179.2429 -0.5519 179.3981 -179.9943 -0.0443 0.9148 -179.8894 -178.6458 0.55 -1.2562 179.5554 178.7943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.1765999999999 AuxInfo=1/0/N:17,18,5,6,15,16,7,8,11,12,9,10,13,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,5.3,6.3,13.3,14.3/rA:42NNNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s2s9;s3s5;s4s6;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.003349 0.000000 2.882062 4.355628 0.000000 3.778597 3.046416 2.811491 0.000000 2.472444 5.251095 2.460837 4.905911 0.000000 4.571887 2.509806 4.962680 2.464872 6.504316 0.000000 1.459804 4.279336 3.082132 4.843496 1.537271 5.973467 0.000000 4.271694 1.462847 5.252597 3.167201 6.476918 1.536802 5.633714 0.000000 1.460050 2.464003 4.185985 4.414807 3.791151 4.501466 2.429870 3.780856 0.000000 2.447123 1.466998 4.644118 3.884301 4.915048 3.229726 3.770097 2.431722 1.533740 0.000000 3.107400 5.232993 1.450418 4.219240 1.535621 6.251068 2.588722 6.343891 4.452530 5.318736 0.000000 4.785506 3.142773 4.260199 1.451464 6.256744 1.535044 6.016732 2.574902 5.080643 4.133705 5.656895 0.000000 4.016447 4.668968 1.389954 2.439454 3.797329 4.879510 4.357930 5.308168 5.140258 5.321154 2.516084 3.801280 0.000000 4.381639 4.120882 2.434434 1.393507 4.852797 3.797718 5.110433 4.399734 5.244527 5.010673 3.780039 2.514379 1.423541 0.000000 5.192498 5.921661 2.440401 3.711802 4.470946 6.163865 5.248646 6.563907 6.338283 6.638338 2.967506 4.948625 1.408526 2.436847 0.000000 5.757162 5.105539 3.706043 2.446365 6.151492 4.449486 6.455648 5.121830 6.531359 6.176947 4.935841 2.947762 2.433080 1.408924 2.772109 0.000000 6.385125 6.625250 3.718251 4.215385 5.857365 6.568501 6.559119 7.047573 7.421629 7.537942 4.355991 5.171109 2.445280 2.822976 1.393736 2.406132 0.000000 6.624426 6.280087 4.208589 3.724588 6.575631 5.835637 7.079039 6.424967 7.507706 7.341764 5.172761 4.340726 2.818637 2.447578 2.404747 1.394554 1.386169 0.000000 3.395213 6.214823 3.385618 5.960702 1.097312 7.587638 2.145638 7.496250 4.565449 5.830309 2.144943 7.328148 4.630761 5.800741 5.065341 7.037387 6.449437 7.316879 0.000000 2.702586 5.512216 2.705905 4.950220 1.097903 6.436158 2.168821 6.605657 4.068155 5.030003 2.168322 6.255636 4.059967 5.014873 4.840606 6.342148 6.207893 6.849603 1.758580 0.000000 4.167788 2.769221 4.771347 2.660316 6.077717 1.096489 5.595163 2.181558 4.198731 2.990320 6.012018 2.175942 4.927223 4.038570 6.288315 4.899492 6.857138 6.264468 7.163815 5.851652 0.000000 5.630920 3.417214 5.997234 3.375779 7.581296 1.097489 7.049130 2.137394 5.466938 4.086410 7.317754 2.140297 5.814949 4.622703 7.044793 5.044634 7.310712 6.431106 8.668151 7.466956 1.757157 0.000000 2.108110 4.350844 3.411616 5.133535 2.161954 6.316785 1.096277 5.782245 2.693604 4.068524 2.795017 6.285755 4.502598 5.274865 5.237185 6.522202 6.484919 7.046824 2.503028 3.069415 6.112860 7.397184 0.000000 2.101484 4.914347 4.086123 5.769330 2.152727 6.647865 1.096477 6.255887 2.677007 4.116102 3.505976 6.868126 5.406183 6.138677 6.292655 7.505112 7.623548 8.155380 2.400493 2.507049 6.164500 7.686546 1.772145 0.000000 4.793819 2.116863 6.165435 4.175951 7.147969 2.172294 6.175350 1.096866 4.045773 2.554821 7.192920 3.503798 6.335443 5.458902 7.620963 6.189239 8.137213 7.507979 8.144289 7.220519 2.568517 2.394731 6.363406 6.645279 0.000000 5.017776 2.082900 5.698488 3.492918 7.102424 2.148726 6.280667 1.096984 4.530277 3.324554 6.794661 2.741115 5.535066 4.524718 6.655855 4.993005 6.961674 6.231509 8.095344 7.343412 3.068438 2.488006 6.270310 6.981542 1.750990 0.000000 2.100200 3.394618 4.980254 5.366269 4.129137 5.269915 2.733141 4.576513 1.096518 2.155793 5.084667 5.995869 6.057155 6.228510 7.246496 7.548735 8.391251 8.525829 4.761354 4.277273 4.822209 6.164522 3.130046 2.519609 4.634791 5.398380 0.000000 2.117311 2.646844 4.507276 4.825545 4.098646 5.019701 2.650303 4.060378 1.096922 2.168882 4.626628 5.488809 5.355281 5.505899 6.421058 6.704701 7.457348 7.585367 4.743352 4.623278 4.925690 5.977276 2.446438 2.960958 4.365252 4.587381 1.770032 0.000000 3.378257 2.102536 5.726332 4.851930 5.840690 3.774242 4.568838 2.733743 2.152369 1.096746 6.338098 4.889927 6.385345 6.015708 7.685170 7.111492 8.547971 8.299018 6.685073 5.967136 3.603978 4.430912 4.783970 4.742406 2.426100 3.539976 2.397407 2.547533 0.000000 2.628824 2.126650 4.624778 3.739307 4.968070 2.932271 4.039856 2.647964 2.165122 1.096432 5.416942 3.940540 5.331385 4.969900 6.714962 6.164883 7.623570 7.388602 5.939821 4.843702 2.345948 3.740015 4.583758 4.332970 2.713446 3.703284 2.543308 3.071078 1.767218 0.000000 4.096842 6.247321 2.093167 4.871474 2.147224 7.037228 3.505071 7.280231 5.488461 6.330644 1.096026 6.322041 2.862779 4.239207 2.925768 5.247304 4.277638 5.270140 2.407584 2.489340 6.759403 8.069950 3.760573 4.282930 8.150249 7.725557 6.056349 5.705890 7.366223 6.332327 0.000000 3.466380 5.308547 2.099610 4.581030 2.162197 6.602715 2.808646 6.495620 4.604783 5.543297 1.096309 5.971551 2.804093 4.038614 2.993519 5.062265 4.285752 5.169713 2.493067 3.070141 6.516268 7.676327 2.568359 3.761594 7.370735 6.807052 5.305386 4.515318 6.500935 5.843345 1.775797 0.000000 5.377958 3.367275 4.781466 2.108769 6.844333 2.156107 6.540066 2.718974 5.551337 4.611736 6.120057 1.096239 4.129638 2.785595 5.097262 2.834060 5.111854 4.144165 7.877478 6.987123 3.068150 2.533227 6.638632 7.442783 3.680471 2.428971 6.535033 5.765474 5.270145 4.638780 6.810501 6.256262 0.000000 5.572138 4.172173 4.759706 2.084132 6.852168 2.152568 6.783162 3.487357 5.982249 5.023802 6.204426 1.096310 4.192292 2.873359 5.240955 3.031732 5.321887 4.377852 7.924909 6.720878 2.557394 2.362912 7.145107 7.617813 4.278715 3.665365 6.837077 6.481350 5.771432 4.652965 6.728966 6.628050 1.774535 0.000000 1.019679 3.417704 3.044926 3.819379 2.650001 4.486989 2.045035 4.461523 2.042370 2.668575 3.402943 4.780853 4.221067 4.528883 5.463716 5.929651 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3.156514 4.264733 1.465477 6.337194 1.543075 6.142891 2.587288 5.153326 4.176415 5.718039 0.000000 4.104525 4.596886 1.397652 2.459731 3.799075 4.922414 4.391246 5.271592 5.152070 5.304134 2.520879 3.816395 0.000000 4.515049 4.091370 2.449882 1.410827 4.891194 3.810685 5.199814 4.375840 5.297104 5.020712 3.822588 2.503071 1.447890 0.000000 5.322112 5.958796 2.469048 3.748189 4.454956 6.219372 5.328017 6.601633 6.438607 6.696364 2.971285 4.970571 1.419752 2.467649 0.000000 5.929692 5.206784 3.734234 2.477930 6.180232 4.447062 6.592129 5.187494 6.667503 6.260589 4.985231 2.924421 2.466743 1.417075 2.815269 0.000000 6.567945 6.766255 3.761979 4.264770 5.855382 6.618404 6.701270 7.154740 7.604109 7.663951 4.386807 5.188228 2.473219 2.854185 1.417253 2.442702 0.000000 6.825522 6.453711 4.253957 3.775185 6.593413 5.862888 7.244367 6.550988 7.705836 7.481034 5.222674 4.342452 2.857699 2.473780 2.445945 1.418076 1.408439 0.000000 3.434538 6.271862 3.416874 6.017998 1.107095 7.750260 2.168627 7.612291 4.662831 5.927576 2.166459 7.422165 4.647646 5.855630 5.066284 7.087759 6.467520 7.357257 0.000000 2.679891 5.509415 2.796104 4.969413 1.109548 6.553221 2.176830 6.682192 4.113087 5.084733 2.181470 6.280641 4.013913 4.979295 4.717782 6.236738 6.043904 6.695752 1.779073 0.000000 4.326930 2.747150 4.881142 2.716138 6.250151 1.107647 5.770799 2.189086 4.257780 3.015795 6.162951 2.175575 5.005480 4.066787 6.348283 4.857838 6.873610 6.236698 7.347414 5.997780 0.000000 5.826645 3.456930 6.054224 3.417593 7.745271 1.107694 7.236338 2.167035 5.569380 4.167598 7.443308 2.169048 5.873755 4.647502 7.105234 5.035868 7.352924 6.443743 8.845528 7.604845 1.779393 0.000000 2.107222 4.315280 3.173858 5.057926 2.180393 6.370122 1.108349 5.785633 2.706439 4.056444 2.758545 6.310331 4.461072 5.291791 5.317862 6.645427 6.673367 7.248661 2.592660 3.087174 6.172999 7.459042 0.000000 2.173254 5.075918 4.081677 5.894895 2.189727 6.926696 1.117322 6.492731 2.838128 4.310129 3.536112 7.077921 5.477473 6.277301 6.377588 7.675156 7.764280 8.333029 2.398453 2.602751 6.452705 7.983279 1.787312 0.000000 4.978640 2.164394 6.083245 4.112295 7.295013 2.189479 6.349504 1.116373 4.156413 2.663693 7.267706 3.529036 6.335187 5.462226 7.686985 6.260570 8.261145 7.639662 8.313671 7.363744 2.592380 2.413126 6.399906 6.933447 0.000000 5.148341 2.111947 5.455011 3.325692 7.118469 2.171018 6.354642 1.107290 4.598877 3.395975 6.729966 2.751521 5.415689 4.445686 6.633948 5.065332 7.052453 6.375182 8.132326 7.346356 3.089878 2.550355 6.206863 7.151129 1.787536 0.000000 2.170014 3.434328 4.976228 5.400073 4.321260 5.390099 2.902478 4.666744 1.117410 2.173023 5.233955 6.104926 6.155519 6.344268 7.417530 7.721258 8.622647 8.758078 4.978359 4.478660 4.925129 6.287069 3.223112 2.789117 4.736958 5.465675 0.000000 2.101270 2.663934 4.207421 4.703692 4.073460 5.075340 2.647995 4.109390 1.108954 2.174687 4.548484 5.522118 5.273690 5.497110 6.471603 6.837316 7.640977 7.804094 4.763576 4.592618 4.953885 6.047270 2.371390 3.026482 4.443738 4.609526 1.780580 0.000000 3.438522 2.164390 5.604562 4.795918 5.930775 3.834333 4.670095 2.829489 2.171513 1.118294 6.385313 4.948712 6.392202 6.051042 7.779049 7.235080 8.723758 8.490434 6.803975 6.044401 3.607219 4.502137 4.797352 4.942242 2.538552 3.660113 2.359380 2.606040 0.000000 2.680475 2.110299 4.573112 3.679737 5.062607 2.981340 4.146542 2.720435 2.177443 1.107500 5.472653 3.941024 5.314262 4.945862 6.725805 6.147841 7.647383 7.401735 6.055921 4.919697 2.356440 3.810334 4.594742 4.569710 2.841279 3.770884 2.613710 3.082535 1.782946 0.000000 4.110950 6.146429 2.116874 4.790548 2.167884 7.019198 3.533205 7.213759 5.498895 6.298063 1.111120 6.232463 2.740057 4.124783 2.748406 5.091418 4.084697 5.086043 2.493496 2.450631 6.781127 8.062723 3.796892 4.340108 8.138217 7.568834 6.199331 5.634636 7.363024 6.301209 0.000000 3.713804 5.510001 2.141744 4.803339 2.184883 6.918959 2.922638 6.737212 4.823843 5.767442 1.116861 6.251640 2.976356 4.294999 3.188022 5.376185 4.561295 5.497477 2.446603 3.094454 6.853047 8.001334 2.651228 3.815529 7.643003 6.955495 5.584455 4.621249 6.741841 6.082922 1.781826 0.000000 5.695365 3.556139 4.827171 2.153202 7.040105 2.178975 6.814813 2.825861 5.795179 4.806596 6.272830 1.119729 4.202435 2.833669 5.200370 2.901074 5.228261 4.249484 8.092607 7.111375 3.094833 2.500136 6.821979 7.791941 3.766084 2.531096 6.793714 5.984555 5.482879 4.764010 6.803221 6.649349 0.000000 5.618475 4.161704 4.746640 2.114745 6.819455 2.179671 6.804379 3.532706 5.973648 5.011032 6.179544 1.109832 4.152711 2.803434 5.165680 2.882040 5.202342 4.226638 7.900623 6.614608 2.516808 2.462347 7.088443 7.722656 4.342099 3.754620 6.869435 6.452121 5.787274 4.578589 6.528937 6.822261 1.782722 0.000000 1.031190 3.558557 3.175735 3.993538 2.710014 4.743976 2.092760 4.693105 2.086812 2.784734 3.522337 4.986420 4.357498 4.692228 5.578644 6.069470 6.781121 6.989067 3.653939 2.446979 4.096915 5.761377 2.980546 2.524798 5.170737 5.538414 2.477597 2.976144 3.693731 2.533758 4.266370 4.283146 5.882367 5.492926 0.000000 3.436561 1.029066 4.374304 3.478311 5.464920 3.369014 4.441138 2.102103 2.698143 2.080147 5.329302 3.826903 4.854232 4.477608 6.121585 5.559494 6.945177 6.711631 6.370205 5.884990 3.740554 4.217156 4.147077 5.160375 2.673468 2.265278 3.626484 2.417120 2.514165 2.977238 6.339625 5.424643 3.987506 4.901480 4.116128 0.000000 1.977121 3.241582 1.031728 2.462659 2.524411 4.295233 2.547672 4.321837 3.094694 3.493949 2.104843 3.851896 2.131167 2.671073 3.407599 4.077508 4.601396 4.868622 3.589651 2.755710 4.105202 5.390354 2.825172 3.609165 5.210782 4.788771 4.046137 3.378516 4.594209 3.557816 2.933311 2.767245 4.518731 4.445031 2.333208 3.589221 0.000000 3.053170 2.003077 2.593478 1.037074 4.465297 2.513244 4.137382 2.590965 3.412181 2.923383 3.957342 2.082499 2.722881 2.125683 4.105557 3.356799 4.856511 4.563722 5.531217 4.607709 2.698363 3.585430 4.231310 5.116533 3.622569 2.959388 4.469755 3.677625 3.930765 2.996424 4.698588 4.422651 2.681534 2.951284 3.355532 2.551695 1.967006 0.000000 5.485474 6.569609 2.718995 4.633961 4.136539 7.100872 5.190579 7.378929 6.687542 7.174292 2.636221 5.944768 2.179191 3.462995 1.095314 3.910490 2.172434 3.431995 4.529124 4.495750 7.156694 8.040383 5.146820 6.166521 8.440087 7.449547 7.595985 6.663125 8.254697 7.251459 2.181120 2.683739 6.213472 6.179665 5.774666 6.662875 3.746206 4.836163 0.000000 6.498919 5.312029 4.619767 2.721590 7.051857 4.099249 7.329627 4.979441 7.074153 6.435723 5.952736 2.571639 3.461318 2.175577 3.910301 1.095128 3.429001 2.172130 8.011883 7.056453 4.638619 4.468804 7.396949 8.392585 5.987344 4.780483 8.115414 7.282499 7.321428 6.272555 6.116776 6.365063 2.341195 2.347560 6.595843 5.718747 4.789901 3.666925 5.005448 0.000000 7.491463 7.823159 4.643092 5.360739 6.519234 7.707026 7.482131 8.233838 8.572038 8.710525 5.026935 6.261475 3.458645 3.950225 2.177874 3.441619 1.096138 2.180315 6.995488 6.730743 7.962284 8.420648 7.420725 8.514666 9.343293 8.095593 9.574051 8.567209 9.773326 8.708770 4.563300 5.091738 6.252856 6.231658 7.711150 7.955809 5.553256 5.933534 2.491222 4.339950 0.000000 7.892187 7.334860 5.349388 4.655710 7.677457 6.518263 8.339102 7.278023 8.732760 8.420138 6.297077 4.975219 3.953495 3.459432 3.444324 2.180500 2.181390 1.095884 8.423664 7.755575 6.957671 6.958137 8.331888 9.427945 8.341967 7.018344 9.791035 8.827008 9.397481 8.318314 6.104278 6.542436 4.741223 4.725342 8.035063 7.589107 5.946591 5.500923 4.342242 2.493706 2.523995 0.000000 0.4688513 0.3414124 0.2061619 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 12246 NPrTT= 61176 LenC2= 11229 LenP2D= 35925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.04D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -765.436610980055 -765.541445584265 -0.104834604210 -765.781263628263 -0.239818043998 -765.787269136250 -0.006005507987 -765.801796565798 -0.014527429548 -765.803829001739 -0.002032435941 -765.803884898361 -0.000055896622 -765.803887959798 -0.000003061437 -765.803601491731 0.000286468067 -765.803602040118 -0.000000548387 -765.803602068901 -0.000000028783 -765.803602212289 -0.000000143388 -765.803602220331 -0.000000008043 -765.803602221062 -0.000000000730 -765.803602221191 -0.000000000129 -765.803602221176 0.000000000015 -765.803602221 16 7.628508437728e+02 -4.565591797425e+03 1.644981095653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.62586522e+00 2.48500330e-01 -1.87983758e-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 7 7 7 7 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 1 1 1 1 1 0.004056844 -0.003013601 0.008268231 0.000415514 0.000170248 -0.004900134 0.001489576 -0.003890496 -0.006685169 0.004857628 0.005946823 -0.007523982 0.000330710 0.001676497 0.007204817 0.000901284 -0.004588852 0.006019997 0.011861626 0.004295378 -0.008002923 0.009511187 -0.004121914 0.000551398 0.000556143 -0.011816858 -0.010326565 -0.000060623 0.009069171 0.011375532 -0.006860411 -0.005764970 -0.007799636 -0.006669403 0.009772396 -0.005614822 0.003989869 0.012173737 0.004028306 -0.003423039 -0.013042432 -0.001621807 -0.003212810 0.010125376 -0.001517037 -0.004349422 -0.010972371 -0.002124303 0.012298806 0.006224291 0.005245127 0.009695285 -0.008699380 0.002405128 0.000375041 0.006469302 0.000220673 -0.000724958 -0.001004808 -0.008221629 -0.002014586 0.004568722 -0.006069869 -0.001306009 -0.006421586 -0.002847882 0.000721564 -0.002141071 0.006552460 -0.011258112 0.012304939 0.000234965 -0.012587702 -0.007986143 -0.004708497 0.004186474 -0.003711042 0.004391121 -0.015885599 0.004509057 0.000267900 0.003165931 0.001424828 0.005363756 -0.015962925 -0.003123152 -0.001361681 0.002514848 -0.001723188 -0.005932696 0.008445270 0.008812467 -0.002059775 0.002859606 0.001508925 0.009235670 0.004092068 -0.004583138 0.007877720 0.006613293 -0.008257379 -0.005964097 -0.002313603 -0.000658022 -0.011077017 0.003885716 0.004907750 0.009263304 -0.005541734 0.001684734 0.004280898 -0.007948444 0.000240325 0.010355425 -0.002884636 0.006106126 -0.000890032 -0.004136580 -0.005128133 -0.001133945 0.005541310 0.003502391 0.002182909 0.004775003 -0.004844950 0.001058161 0.015962925 0.006396491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.836216559070 -765.836238162410 -0.000021603340 -765.836238044954 0.000000117456 -765.836238308174 -0.000000263220 -765.836238315401 -0.000000007227 -765.836238319271 -0.000000003871 -765.836238319630 -0.000000000358 -765.836238319643 -0.000000000013 -765.836238319645 -0.000000000003 -765.836238320 9 7.618250342107e+02 -4.541640174235e+03 1.633614862648e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956373. IVT= 177322 IEndB= 177322 NGot= 939524096 MDV= 598572104 LenX= 598572104 LenY= 598519679 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -13.998257 -13.997562 -13.966145 -13.964576 -9.938352 -9.935885 -9.931075 -9.929945 -9.915415 -9.911461 -9.904307 -9.901835 -9.900962 -9.896135 -9.858320 -9.857729 -9.857216 -9.855728 -0.847380 -0.828282 -0.826637 -0.799290 -0.726553 -0.703326 -0.689663 -0.664003 -0.626238 -0.619653 -0.597800 -0.579084 -0.563362 -0.538374 -0.524415 -0.507620 -0.489818 -0.464246 -0.457983 -0.443344 -0.437058 -0.418517 -0.415826 -0.407228 -0.402011 -0.399673 -0.379540 -0.372917 -0.364096 -0.360889 -0.357505 -0.345619 -0.344302 -0.341987 -0.326544 -0.318075 -0.313889 -0.309027 -0.306840 -0.301897 -0.293933 -0.285702 -0.279737 -0.263157 -0.221447 -0.212925 -0.192926 -0.182541 -0.151859 -0.113422 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H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.15936 0.83101 0.83053 0.76999 1.09861 0.98493 0.95906 0.35361 0.20043 0.15141 1.15937 0.83103 0.82934 0.77301 1.13169 0.95046 0.95771 0.40443 0.15230 0.16529 1.15904 0.83124 0.80720 0.75160 0.99467 0.93226 1.20617 0.18254 0.09668 0.49184 1.15913 0.83112 0.81320 0.77260 0.97611 0.95309 1.18100 0.14903 0.13576 0.45870 1.17428 0.81418 0.72104 0.64102 0.85108 0.90832 0.90115 0.05435 0.18357 0.18698 1.17428 0.81418 0.72229 0.63470 0.86084 0.91772 0.88179 0.07816 0.19140 0.14147 1.17436 0.81427 0.73172 0.61968 0.90297 0.79682 0.91966 0.12983 0.06990 0.19977 1.17436 0.81426 0.73278 0.61822 0.92619 0.77973 0.91085 0.17445 0.07299 0.17281 1.17434 0.81423 0.73151 0.62723 0.84990 0.86713 0.91055 0.12669 0.06809 0.19790 1.17434 0.81422 0.73114 0.62999 0.86122 0.86301 0.90225 0.12918 0.07363 0.18053 1.17431 0.81429 0.73019 0.62907 0.90956 0.79325 0.93007 0.12975 0.06668 0.18561 1.17432 0.81427 0.73049 0.62960 0.89144 0.80288 0.93665 0.10833 0.07366 0.19464 1.17435 0.81404 0.76080 0.32157 0.87404 0.88932 0.81903 -0.04397 -0.06593 0.19499 1.17434 0.81404 0.75910 0.32847 0.85515 0.90722 0.82215 -0.03420 -0.06978 0.20810 1.17430 0.81416 0.74360 0.52215 0.89696 0.92133 0.81981 0.02857 0.15319 0.29634 1.17432 0.81414 0.74528 0.52328 0.90521 0.91901 0.81068 -0.01122 0.15522 0.29957 1.17438 0.81417 0.74848 0.52702 0.91660 0.90967 0.78614 0.12265 0.00466 0.26150 1.17437 0.81418 0.74664 0.52981 0.91258 0.91160 0.79169 0.10447 0.03575 0.26345 0.51194 0.29124 0.51152 0.27995 0.51238 0.27661 0.51194 0.29281 0.51462 0.26933 0.51428 0.28759 0.51416 0.29035 0.51469 0.27531 0.51253 0.28945 0.51440 0.28070 0.51229 0.29572 0.51514 0.27221 0.51459 0.27404 0.51320 0.29266 0.51205 0.30934 0.51519 0.26436 0.50388 0.23572 0.50488 0.22678 0.47575 0.14820 0.47650 0.16426 0.51924 0.26235 0.52017 0.25143 0.51791 0.27478 0.51784 0.27404 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 N N N N 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 H H H H H -0.338951 -0.354629 -0.453249 -0.429721 -0.435959 -0.416827 -0.358981 -0.376643 -0.367561 -0.359502 -0.362792 -0.356297 0.261772 0.235398 -0.370409 -0.335503 -0.265278 -0.284540 0.196815 0.208532 0.211008 0.195257 0.216050 0.198134 0.195487 0.210000 0.198017 0.204898 0.191990 0.212649 0.211364 0.194140 0.178606 0.220448 0.260404 0.268340 0.376047 0.359236 0.218409 0.228405 0.207307 0.208127 0.00000 -2.91146533e+00 2.48065871e-01 1.49746108e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.4002 0.6305 0.3806 7.4368 -107.3225 -95.6022 -110.9252 0.6857 -0.7193 -0.9702 -2.7059 9.0144 -6.3086 0.6857 -0.7193 -0.9702 -22.1954 2.3539 1.9603 3.7035 3.0022 4.8640 -16.2917 0.3231 -1.3115 7.3583 -3943.2837 -2809.7905 -270.7856 11.4277 6.4126 13.1984 -8.0472 -26.6607 -24.8155 -1124.7710 -749.4454 -538.7748 -6.1084 -5.2714 6.5381 0 -765.8362383 3.783E-9 5.073E-5 -2.0117405,6.7020116,-4.6902711,0.509819,-0.5347489,-0.7213022 C01 [X(C14H24N4)] -2.9114653 0.2480659 0.1497461 @ -0.000029290 -0.000032820 -0.000039030 -0.000288536 0.000051888 0.000038851 0.000025799 0.000044453 -0.000143174 0.000217848 -0.000014364 0.000096670 0.000011053 0.000060316 -0.000026235 -0.000004412 -0.000032710 -0.000061220 0.000033888 -0.000024352 0.000031085 0.000048618 0.000033416 -0.000006638 0.000033414 -0.000003350 0.000002808 0.000176031 -0.000058000 0.000113466 0.000055335 -0.000001002 -0.000001846 0.000026476 0.000051212 -0.000057783 0.000019448 0.000013182 0.000006291 -0.000082919 -0.000014093 -0.000096976 0.000009885 0.000013908 0.000030284 0.000009251 0.000009245 0.000017898 -0.000018555 0.000012793 -0.000021134 0.000012422 -0.000024398 0.000009492 -0.000030790 -0.000032406 0.000002730 0.000021324 -0.000012984 0.000000685 -0.000002192 -0.000014674 0.000000900 -0.000023165 0.000010151 0.000034955 -0.000024467 0.000005538 -0.000004958 0.000012548 0.000001092 -0.000002430 0.000021183 0.000034181 -0.000005268 -0.000019057 -0.000008790 0.000004819 -0.000021723 -0.000018930 -0.000008877 -0.000021236 0.000009196 -0.000016888 -0.000005012 0.000010604 -0.000011348 -0.000011765 0.000017248 -0.000027190 -0.000017932 -0.000054352 0.000034426 -0.000012107 0.000010675 0.000022291 -0.000036029 -0.000029223 0.000005954 0.000031313 0.000040278 0.000027484 -0.000049938 0.000014369 0.000017072 0.000066643 -0.000028850 -0.000051653 -0.000089268 0.000028873 0.000091100 -0.000070559 -0.000043540 -0.000023448 0.000035924 -0.000022141 0.000005858 -0.000004607 -0.000004775 0.000004120 -0.000001660 0.000000563 0.000008670 -0.000003182 0.000002574 -0.000001815 224.1765999999999 AuxInfo=1/0/N:17,18,5,6,15,16,7,8,11,12,9,10,13,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,5.3,6.3,13.3,14.3/rA:42NNNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s2s9;s3s5;s4s6;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000145185 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 224.1765999999999 0 1 AuxInfo=1/0/N:17,18,5,6,15,16,7,8,11,12,9,10,13,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,5.3,6.3,13.3,14.3/rA:42NNNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s2s9;s3s5;s4s6;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15028.inp" -scrdir="/scratch/" chk=000145185-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 000145185 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 14 14 14 14 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 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 (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| 0.000290 0.000052 0.013750 0.003774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.215404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.3640117862 228 528 228 68 68 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 42 42 42 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,5,6,15,16,7,8,11,12,9,10,13,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,5.3,6.3,13.3,14.3/rA:42NNNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s2s9;s3s5;s4s6;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.100845 0.000000 2.856082 4.125481 0.000000 3.864407 2.891493 2.800339 0.000000 2.501818 5.277726 2.480254 4.951356 0.000000 4.760098 2.528327 4.992728 2.473984 6.652551 0.000000 1.488532 4.352520 3.003201 4.892191 1.545542 6.148373 0.000000 4.435498 1.492029 5.121475 3.060753 6.571223 1.548041 5.768253 0.000000 1.478508 2.504419 4.048614 4.377893 3.857140 4.594759 2.508822 3.868818 0.000000 2.508686 1.480022 4.509893 3.812466 4.985847 3.296131 3.858376 2.510082 1.542069 0.000000 3.175135 5.204975 1.459402 4.255657 1.546638 6.362525 2.601766 6.373247 4.489295 5.346350 0.000000 4.943585 3.156513 4.264733 1.465476 6.337194 1.543075 6.142890 2.587288 5.153325 4.176414 5.718038 0.000000 4.104525 4.596887 1.397652 2.459731 3.799075 4.922414 4.391246 5.271593 5.152070 5.304134 2.520879 3.816395 0.000000 4.515049 4.091370 2.449883 1.410826 4.891194 3.810685 5.199813 4.375840 5.297104 5.020712 3.822587 2.503071 1.447891 0.000000 5.322112 5.958797 2.469049 3.748190 4.454956 6.219373 5.328017 6.601634 6.438607 6.696364 2.971285 4.970571 1.419752 2.467649 0.000000 5.929692 5.206785 3.734234 2.477930 6.180232 4.447063 6.592129 5.187495 6.667504 6.260589 4.985230 2.924421 2.466743 1.417076 2.815269 0.000000 6.567946 6.766255 3.761979 4.264770 5.855382 6.618404 6.701270 7.154740 7.604109 7.663951 4.386806 5.188228 2.473219 2.854185 1.417253 2.442702 0.000000 6.825522 6.453711 4.253957 3.775185 6.593413 5.862888 7.244367 6.550988 7.705836 7.481034 5.222674 4.342452 2.857698 2.473780 2.445945 1.418075 1.408439 0.000000 3.434538 6.271863 3.416874 6.017999 1.107095 7.750261 2.168628 7.612292 4.662832 5.927577 2.166459 7.422164 4.647646 5.855630 5.066284 7.087759 6.467520 7.357257 0.000000 2.679891 5.509415 2.796103 4.969413 1.109548 6.553221 2.176830 6.682193 4.113087 5.084733 2.181470 6.280641 4.013913 4.979294 4.717782 6.236738 6.043904 6.695752 1.779073 0.000000 4.326930 2.747150 4.881143 2.716139 6.250152 1.107647 5.770799 2.189087 4.257780 3.015795 6.162951 2.175575 5.005481 4.066786 6.348283 4.857839 6.873610 6.236697 7.347415 5.997780 0.000000 5.826645 3.456930 6.054224 3.417592 7.745271 1.107694 7.236338 2.167034 5.569380 4.167598 7.443308 2.169048 5.873755 4.647501 7.105234 5.035868 7.352924 6.443742 8.845528 7.604845 1.779393 0.000000 2.107222 4.315281 3.173857 5.057927 2.180393 6.370122 1.108349 5.785634 2.706440 4.056445 2.758545 6.310330 4.461072 5.291790 5.317861 6.645427 6.673367 7.248661 2.592660 3.087174 6.172999 7.459042 0.000000 2.173255 5.075919 4.081677 5.894896 2.189728 6.926697 1.117323 6.492732 2.838129 4.310130 3.536112 7.077921 5.477474 6.277301 6.377589 7.675157 7.764281 8.333029 2.398453 2.602751 6.452706 7.983279 1.787312 0.000000 4.978640 2.164393 6.083245 4.112295 7.295013 2.189478 6.349503 1.116373 4.156412 2.663693 7.267706 3.529036 6.335187 5.462226 7.686986 6.260571 8.261145 7.639662 8.313671 7.363744 2.592380 2.413127 6.399905 6.933447 0.000000 5.148341 2.111947 5.455011 3.325692 7.118469 2.171017 6.354642 1.107290 4.598877 3.395975 6.729966 2.751521 5.415689 4.445686 6.633948 5.065333 7.052453 6.375182 8.132327 7.346356 3.089878 2.550355 6.206863 7.151130 1.787536 0.000000 2.170013 3.434329 4.976227 5.400073 4.321260 5.390098 2.902478 4.666744 1.117410 2.173023 5.233954 6.104925 6.155519 6.344268 7.417530 7.721259 8.622647 8.758078 4.978359 4.478660 4.925129 6.287069 3.223112 2.789117 4.736958 5.465675 0.000000 2.101271 2.663934 4.207422 4.703693 4.073461 5.075340 2.647995 4.109391 1.108955 2.174688 4.548485 5.522118 5.273691 5.497111 6.471604 6.837316 7.640978 7.804094 4.763577 4.592618 4.953886 6.047271 2.371391 3.026483 4.443737 4.609526 1.780580 0.000000 3.438522 2.164390 5.604561 4.795918 5.930775 3.834333 4.670094 2.829489 2.171512 1.118294 6.385313 4.948711 6.392202 6.051042 7.779049 7.235080 8.723758 8.490433 6.803975 6.044401 3.607219 4.502137 4.797352 4.942242 2.538552 3.660113 2.359380 2.606039 0.000000 2.680475 2.110299 4.573111 3.679737 5.062608 2.981340 4.146541 2.720435 2.177443 1.107499 5.472653 3.941024 5.314262 4.945862 6.725805 6.147841 7.647383 7.401735 6.055922 4.919697 2.356440 3.810334 4.594742 4.569711 2.841278 3.770884 2.613710 3.082535 1.782946 0.000000 4.110950 6.146429 2.116873 4.790548 2.167884 7.019198 3.533204 7.213759 5.498895 6.298063 1.111120 6.232463 2.740056 4.124783 2.748406 5.091418 4.084697 5.086043 2.493496 2.450631 6.781127 8.062723 3.796892 4.340108 8.138216 7.568834 6.199331 5.634637 7.363024 6.301209 0.000000 3.713805 5.510001 2.141745 4.803339 2.184883 6.918959 2.922638 6.737213 4.823843 5.767442 1.116861 6.251640 2.976357 4.294999 3.188022 5.376185 4.561295 5.497477 2.446602 3.094454 6.853048 8.001334 2.651228 3.815530 7.643003 6.955495 5.584454 4.621249 6.741841 6.082922 1.781825 0.000000 5.695365 3.556138 4.827171 2.153201 7.040105 2.178976 6.814812 2.825861 5.795179 4.806596 6.272829 1.119730 4.202435 2.833668 5.200370 2.901074 5.228261 4.249483 8.092607 7.111375 3.094833 2.500137 6.821979 7.791942 3.766085 2.531096 6.793714 5.984555 5.482879 4.764010 6.803221 6.649349 0.000000 5.618475 4.161705 4.746640 2.114745 6.819455 2.179671 6.804379 3.532706 5.973648 5.011033 6.179544 1.109833 4.152711 2.803434 5.165680 2.882040 5.202341 4.226637 7.900624 6.614608 2.516809 2.462347 7.088443 7.722657 4.342099 3.754620 6.869435 6.452121 5.787275 4.578589 6.528937 6.822261 1.782723 0.000000 1.031189 3.558557 3.175735 3.993538 2.710014 4.743976 2.092760 4.693105 2.086812 2.784734 3.522337 4.986419 4.357498 4.692227 5.578644 6.069470 6.781120 6.989066 3.653939 2.446979 4.096915 5.761376 2.980545 2.524799 5.170736 5.538414 2.477597 2.976145 3.693731 2.533758 4.266369 4.283146 5.882366 5.492925 0.000000 3.436561 1.029065 4.374304 3.478311 5.464920 3.369014 4.441138 2.102103 2.698142 2.080147 5.329302 3.826903 4.854232 4.477608 6.121586 5.559495 6.945177 6.711631 6.370205 5.884989 3.740554 4.217156 4.147077 5.160376 2.673467 2.265278 3.626483 2.417120 2.514164 2.977237 6.339624 5.424643 3.987506 4.901480 4.116127 0.000000 1.977121 3.241582 1.031728 2.462659 2.524411 4.295233 2.547672 4.321838 3.094694 3.493950 2.104843 3.851895 2.131167 2.671073 3.407599 4.077508 4.601396 4.868621 3.589651 2.755710 4.105202 5.390353 2.825172 3.609166 5.210782 4.788771 4.046137 3.378517 4.594209 3.557816 2.933311 2.767245 4.518730 4.445030 2.333208 3.589220 0.000000 3.053170 2.003077 2.593479 1.037074 4.465297 2.513244 4.137381 2.590966 3.412181 2.923383 3.957342 2.082499 2.722881 2.125683 4.105558 3.356799 4.856511 4.563722 5.531217 4.607709 2.698363 3.585430 4.231310 5.116533 3.622569 2.959388 4.469755 3.677626 3.930765 2.996424 4.698588 4.422652 2.681534 2.951284 3.355531 2.551695 1.967006 0.000000 5.485474 6.569609 2.718995 4.633961 4.136539 7.100873 5.190579 7.378930 6.687542 7.174292 2.636221 5.944768 2.179191 3.462996 1.095314 3.910491 2.172435 3.431996 4.529124 4.495750 7.156694 8.040383 5.146820 6.166522 8.440087 7.449547 7.595985 6.663126 8.254697 7.251459 2.181120 2.683740 6.213472 6.179665 5.774666 6.662875 3.746207 4.836164 0.000000 6.498919 5.312029 4.619768 2.721590 7.051857 4.099249 7.329626 4.979441 7.074152 6.435723 5.952735 2.571639 3.461319 2.175577 3.910301 1.095129 3.429002 2.172130 8.011883 7.056453 4.638618 4.468803 7.396949 8.392586 5.987343 4.780482 8.115414 7.282499 7.321428 6.272555 6.116776 6.365063 2.341194 2.347560 6.595842 5.718747 4.789901 3.666925 5.005449 0.000000 7.491463 7.823159 4.643093 5.360739 6.519233 7.707027 7.482131 8.233839 8.572038 8.710525 5.026934 6.261475 3.458645 3.950226 2.177874 3.441619 1.096138 2.180316 6.995488 6.730743 7.962285 8.420647 7.420724 8.514667 9.343293 8.095593 9.574051 8.567210 9.773326 8.708770 4.563300 5.091738 6.252855 6.231658 7.711150 7.955809 5.553256 5.933534 2.491222 4.339951 0.000000 7.892187 7.334860 5.349388 4.655710 7.677457 6.518264 8.339102 7.278024 8.732761 8.420139 6.297077 4.975219 3.953496 3.459432 3.444324 2.180500 2.181390 1.095884 8.423664 7.755575 6.957672 6.958137 8.331888 9.427946 8.341968 7.018344 9.791035 8.827008 9.397482 8.318314 6.104278 6.542436 4.741223 4.725342 8.035063 7.589108 5.946591 5.500923 4.342242 2.493706 2.523995 0.000000 C14H24N4 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 0 224.1765999999999 AuxInfo=1/0/N:17,18,5,6,15,16,7,8,11,12,9,10,13,14,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,5.3,6.3,13.3,14.3/rA:42NNNNCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s2s9;s3s5;s4s6;s3;s4s13;s13;s14;s15;s16s17;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s2;s3;s4;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4688513 0.3414124 0.2061619 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= 12246 NPrTT= 61176 LenC2= 11229 LenP2D= 35925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 6.04D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 225 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -765.513841262816 -765.611048190706 -0.097206927891 -765.815565142779 -0.204516952073 -765.816920966329 -0.001355823549 -765.834305915147 -0.017384948818 -765.836008946618 -0.001703031471 -765.836065224862 -0.000056278244 -765.836068594501 -0.000003369639 -765.836232837020 -0.000164242520 -765.836233193943 -0.000000356923 -765.836233179675 0.000000014268 -765.836233314801 -0.000000135126 -765.836233322894 -0.000000008093 -765.836233323328 -0.000000000434 -765.836233323344 -0.000000000016 -765.836233323363 -0.000000000019 -765.836233323 16 7.618250541880e+02 -4.541640121603e+03 1.633614822306e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956757. IVT= 177706 IEndB= 177706 NGot= 939524096 MDV= 598571720 LenX= 598571720 LenY= 598519295 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346791241. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 4.10D+02 1.37D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 1.25D+02 2.65D+00. 126 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 4.13D-01 7.40D-02. 126 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.03D-04 9.81D-04. 57 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.16D-08 8.54D-06. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.38D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 5.11D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 566 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.047 -2.555 210.239 5.678 5.758 115.620 398.458 -8.587 350.758 19.337 16.862 200.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3667.800S 2017-07-21T20:29:06.000+02:00 -13.99826 -13.99756 -13.96615 -13.96458 -9.93835 -9.93589 -9.93108 -9.92994 -9.91542 -9.91146 -9.90431 -9.90183 -9.90096 -9.89613 -9.85832 -9.85773 -9.85722 -9.85573 -0.84738 -0.82828 -0.82664 -0.79929 -0.72655 -0.70333 -0.68966 -0.66400 -0.62624 -0.61965 -0.59780 -0.57908 -0.56336 -0.53837 -0.52441 -0.50762 -0.48982 -0.46425 -0.45798 -0.44334 -0.43706 -0.41852 -0.41583 -0.40723 -0.40201 -0.39967 -0.37954 -0.37292 -0.36410 -0.36089 -0.35751 -0.34562 -0.34430 -0.34199 -0.32654 -0.31807 -0.31389 -0.30903 -0.30684 -0.30190 -0.29393 -0.28570 -0.27974 -0.26316 -0.22145 -0.21293 -0.19293 -0.18254 -0.15186 -0.11342 0.01654 0.02481 0.05351 0.05482 0.07642 0.07842 0.09350 0.10070 0.10376 0.10693 0.11402 0.11586 0.12335 0.12540 0.13203 0.13853 0.14822 0.15233 0.15641 0.15863 0.16251 0.16802 0.17085 0.17183 0.17611 0.18010 0.18616 0.18830 0.19497 0.19618 0.20363 0.20929 0.21678 0.22174 0.23060 0.23779 0.24654 0.24926 0.25712 0.26712 0.26911 0.27479 0.28761 0.28891 0.29177 0.29950 0.30365 0.31640 0.32400 0.32612 0.33514 0.33881 0.34264 0.34555 0.35052 0.35584 0.36798 0.37395 0.38930 0.39518 0.40352 0.40439 0.40866 0.41616 0.43104 0.43675 0.44284 0.44523 0.44922 0.45466 0.46424 0.46539 0.47160 0.47901 0.48276 0.50085 0.51362 0.52491 0.53257 0.55236 0.58737 0.59157 0.61796 0.62222 0.64365 0.65935 0.66839 0.67110 0.68584 0.70443 0.72132 0.74574 0.76479 0.79467 0.80007 0.81982 0.82290 0.84885 0.85903 0.88228 0.89425 0.91506 0.92606 0.93576 0.95576 0.96161 0.97433 0.98231 0.98649 0.99114 1.00566 1.02041 1.02326 1.04325 1.05302 1.06374 1.07392 1.09528 1.10498 1.10960 1.11306 1.12405 1.13408 1.14144 1.15227 1.17738 1.19787 1.21163 1.21447 1.23633 1.27892 1.32119 1.34806 1.37618 1.39464 1.40826 1.47740 1.50977 1.54594 1.55701 1.59374 1.64479 22.33253 22.48599 22.51473 22.54391 22.59242 22.59990 22.61587 22.63398 22.63743 22.66449 22.66966 22.71498 22.73524 22.82230 31.49310 31.50061 31.58883 31.61984 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 N N N N 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 H H H H H -0.338923 -0.354628 -0.453255 -0.429731 -0.435944 -0.416826 -0.358980 -0.376633 -0.367570 -0.359502 -0.362805 -0.356264 0.261752 0.235352 -0.370395 -0.335475 -0.265273 -0.284543 0.196816 0.208531 0.211003 0.195253 0.216047 0.198130 0.195484 0.209997 0.198014 0.204898 0.191991 0.212650 0.211370 0.194146 0.178595 0.220443 0.260396 0.268337 0.376041 0.359247 0.218416 0.228405 0.207307 0.208127 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 N N N N C C C C C C C C C C C C C C -0.078527 -0.086291 -0.077214 -0.070484 -0.030597 -0.010570 0.055196 0.028847 0.035342 0.045139 0.042711 0.042774 0.261752 0.235352 -0.151979 -0.107070 -0.057966 -0.076416 0.00000 -2.91443682e+00 2.04825500e-01 1.56840602e-01 2.36046899e+02 -2.55463831e+00 2.10239297e+02 5.67773304e+00 5.75832591e+00 1.15620484e+02 -6.4153 -0.0007 -0.0004 0.0002 7.6891 8.6202 43.7329 56.4037 65.1511 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6579 56.3921 65.1043 114.3564 118.2733 127.3704 146.6449 163.1048 185.9069 195.9005 219.3905 247.9884 273.1405 292.9116 302.5653 307.2148 333.3585 345.0283 377.7312 459.1920 463.5734 482.1048 510.6755 545.0353 563.5583 590.9611 597.8453 617.6309 660.6999 716.1800 720.7441 726.0209 757.4836 804.6343 808.1528 819.8989 826.7266 854.8486 860.1463 874.2058 893.7836 905.2468 919.2586 929.4634 932.9860 939.6128 991.2310 993.5350 1035.8024 1050.8668 1051.9827 1078.3107 1088.1011 1098.4923 1135.6112 1141.0155 1144.5788 1145.8243 1160.0164 1168.5321 1173.8201 1215.7719 1226.2957 1233.7088 1246.4284 1255.1531 1268.8574 1272.7701 1287.3500 1305.4255 1325.3668 1335.2191 1343.6195 1349.3524 1352.8927 1358.5394 1359.8367 1367.5635 1383.7591 1400.1441 1433.7300 1443.8610 1447.3248 1452.1953 1459.0766 1462.5183 1475.0601 1479.9684 1484.4996 1492.0572 1493.3011 1501.2917 1520.8061 1548.2786 1608.2766 1610.4252 2854.1121 2869.8383 2879.8072 2881.0080 2891.2295 2895.2526 2954.3219 2969.0719 2978.4508 2991.2957 2993.6573 3005.5737 3017.0320 3021.5630 3042.6065 3046.7368 3116.3314 3130.3974 3143.6266 3158.9446 3263.4342 3333.8168 3417.2592 3441.9073 3.5540 3.1871 3.7712 3.3918 2.9734 2.9611 3.7515 2.8939 2.7418 2.9358 4.2074 2.3272 2.7831 2.1561 4.1712 3.4887 2.6705 2.8705 2.8722 3.0636 2.2819 2.2434 2.8021 2.6563 3.9550 2.8289 4.6074 1.3252 1.5117 1.4984 2.9846 1.3489 2.0964 1.9096 1.7532 1.6182 2.1328 2.2545 1.6647 1.4264 1.5998 1.6334 1.7990 1.6781 1.3244 2.2556 2.3333 2.3994 1.7945 2.2226 2.0178 2.4124 2.3907 1.6812 2.7090 3.0563 2.4290 2.2821 2.0380 1.0752 1.2043 1.3338 1.3515 1.1986 1.2910 1.1437 1.2627 1.7800 1.2231 1.5896 2.2755 1.3028 1.4355 1.4836 1.3583 1.4303 1.3487 1.3663 1.4619 3.7235 1.1950 2.4852 1.2442 1.0913 1.1076 1.0911 1.0916 1.1100 1.1515 1.0963 1.1426 1.2989 2.2811 2.1664 3.6536 3.2499 1.0711 1.0685 1.0694 1.0707 1.0702 1.0714 1.0845 1.0822 1.0700 1.0692 1.0859 1.0877 1.0893 1.0916 1.0989 1.1004 1.0834 1.0883 1.0929 1.0999 1.0806 1.0815 1.0741 1.0749 0.0040 0.0060 0.0094 0.0261 0.0245 0.0283 0.0475 0.0454 0.0558 0.0664 0.1193 0.0843 0.1223 0.1090 0.2250 0.1940 0.1749 0.2013 0.2414 0.3806 0.2889 0.3072 0.4306 0.4649 0.7401 0.5821 0.9702 0.2978 0.3888 0.4528 0.9135 0.4189 0.7087 0.7284 0.6746 0.6409 0.8589 0.9707 0.7257 0.6423 0.7530 0.7886 0.8957 0.8542 0.6792 1.1733 1.3507 1.3954 1.1343 1.4461 1.3156 1.6527 1.6677 1.1952 2.0583 2.3444 1.8748 1.7653 1.6158 0.8650 0.9776 1.1616 1.1975 1.0749 1.1817 1.0616 1.1978 1.6989 1.1943 1.5960 2.3550 1.3684 1.5269 1.5916 1.4648 1.5553 1.4694 1.5055 1.6492 4.3008 1.4472 3.0525 1.5356 1.3560 1.3893 1.3750 1.3994 1.4324 1.4951 1.4379 1.5012 1.7249 3.1084 3.0597 5.5679 4.9659 5.1405 5.1849 5.2255 5.2360 5.2709 5.2913 5.5772 5.6208 5.5925 5.6366 5.7338 5.7891 5.8421 5.8717 5.9937 6.0181 6.1988 6.2834 6.3634 6.4670 6.7806 7.0823 7.3898 7.5024 0.1189 0.4472 2.9004 0.8644 1.4498 2.0580 2.1236 0.2780 0.6486 3.5389 3.6501 0.3992 2.5347 3.0028 2.5577 1.5473 1.0716 0.7365 1.5194 2.5466 3.6037 1.1297 1.6960 7.9010 1.2975 1.9663 5.4446 61.6397 24.7282 231.4987 13.5170 105.3071 39.5617 26.2780 3.6735 20.0663 29.1994 1.6266 24.6667 4.0845 5.5590 4.7334 6.9857 6.0526 1.0804 12.5264 4.4615 3.1860 7.6590 3.4225 19.9951 12.9372 5.9505 15.4275 22.4903 0.6601 26.1702 51.4883 31.0910 0.0136 10.2964 23.6344 2.3087 1.6622 19.1667 4.5079 27.6125 32.2545 20.3958 30.4907 62.8167 7.0262 4.4399 3.1535 1.5664 5.5996 5.9692 5.7004 7.2445 5.4123 13.3787 37.7689 21.2436 12.8792 11.6608 4.9698 6.9733 1.5948 22.6172 65.1677 32.8316 82.5337 46.4800 206.3788 129.9962 242.5097 110.0676 16.2605 28.2701 172.8578 71.0529 402.9809 28.1735 32.6781 50.3788 59.5198 1.6594 50.3167 46.0019 36.8374 62.0169 61.6219 0.8303 25.0597 59.8060 30.8455 288.2912 617.7974 0.1503 0.3035 7 7 7 7 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 1 1 1 1 1 -0.01 -0.01 0.07 0.02 -0.05 0.01 0.01 0.01 -0.13 0.00 0.01 -0.05 -0.02 -0.02 -0.10 0.00 0.04 -0.13 0.03 0.00 0.02 -0.01 -0.04 -0.11 0.05 0.00 0.20 -0.03 0.01 0.14 0.02 0.01 -0.18 0.00 0.02 -0.09 0.00 0.01 -0.04 0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 0.00 0.11 -0.02 0.00 0.11 -0.02 -0.01 0.16 -0.02 -0.01 -0.15 -0.11 -0.06 -0.10 0.01 0.12 -0.09 -0.01 0.06 -0.21 0.13 0.02 0.02 0.01 -0.01 0.09 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