Gaussian 09 GINC-KIMIK2123 CBGUSER 000085459 EM64L-G09RevD.01 14-Jun-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 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,14,15,17,16,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s5;s6;s3;s4;s9;s10s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17053.inp" -scrdir="/scratch/" chk=000085459.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085459 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 8 7 11 27 8 12 28 6 7 9 8 10 13 25 14 26 15 17 16 18 14 29 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 1.2402 1.2403 1.4006 1.4166 1.0182 1.4006 1.4166 1.0182 1.3947 1.4571 1.3949 1.4571 1.3948 1.3949 1.0872 1.3949 1.0871 1.3843 1.3843 1.3843 1.3843 1.3948 1.086 1.0861 1.3949 1.0796 1.3948 1.0795 1.3948 1.0864 1.3949 1.0864 1.3948 1.0862 1.3948 1.0862 1.3949 1.0861 1.3949 1.086 1.0861 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 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 7 7 11 8 8 12 6 6 7 5 5 8 1 1 3 2 2 4 5 5 13 6 6 14 3 3 15 4 4 16 9 9 14 10 10 13 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 11 27 27 12 28 28 7 9 9 8 10 10 3 5 5 4 6 6 13 25 25 14 26 26 15 17 17 16 18 18 14 29 29 13 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 128.4039 116.681 114.9149 128.4032 116.6801 114.9158 121.3009 120.0019 118.6972 121.2969 120.0012 118.7019 125.2533 118.9567 115.779 125.2503 118.9562 115.7826 119.9997 120.7121 119.2882 120.001 120.7102 119.2888 119.2437 119.2298 121.5264 119.248 119.2274 121.5246 119.9979 120.0086 119.9935 119.9983 120.0031 119.9985 119.2422 125.2144 115.5434 119.2427 125.2124 115.5449 119.2385 121.3379 119.4236 119.2373 121.3356 119.427 119.9894 120.0903 119.9202 119.9952 120.0865 119.9183 119.9961 120.0055 119.9985 119.9953 120.007 119.9976 120.0074 119.9995 119.9931 120.0048 120.0011 119.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 27 27 7 7 27 27 12 12 28 28 8 8 28 28 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 25 25 6 6 26 26 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 9 9 29 29 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 38 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 1 5 1 5 15 17 15 17 2 6 2 6 16 18 16 18 8 10 8 10 1 3 1 3 13 25 13 25 2 4 2 4 14 26 14 26 14 29 14 29 13 30 13 30 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 10 30 10 30 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 40 -0.0093 -178.7821 179.8189 1.0462 -0.0011 179.9559 -179.8319 0.1251 -0.0009 -178.7809 179.65 0.8701 -0.0027 179.9526 -179.6588 0.2965 -0.0485 179.9545 179.9963 -0.0007 91.1892 -89.9561 -88.855 89.9996 -0.001 179.9983 -179.9573 0.0419 -88.8565 90.0049 91.1406 -89.9981 0.0073 179.9854 -179.9898 -0.0117 -0.0039 179.9964 179.9968 -0.0028 -0.0122 179.995 -179.9906 0.0166 179.9514 -0.0703 -0.0045 179.9738 -179.9462 0.0712 0.0098 -179.9729 179.9517 -0.0208 -0.0025 -179.975 -179.9515 0.0084 0.0027 179.9626 0.0105 -179.9967 -179.9899 0.0029 0.0006 179.9902 -179.9797 0.0099 0.0039 -179.9896 179.9791 -0.0145 -0.0111 -179.9958 179.9719 -0.0129 -0.0043 179.9869 -179.965 0.0262 -0.0022 179.9993 -179.9917 0.0097 -0.0056 -179.9914 179.988 0.0021 0.0074 -179.994 179.9922 -0.0093 0.0058 179.9916 -179.9854 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13470 LenP2D= 42163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.08D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00492 0.00694 0.01451 0.01505 0.01587 0.01665 0.01694 0.01939 0.02015 0.02036 0.02095 0.02144 0.02150 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02165 0.02172 0.02173 0.02185 0.02189 0.02216 0.02224 0.02238 0.02247 0.02293 0.02328 0.02493 0.02650 0.04488 0.04798 0.12683 0.15891 0.15941 0.15984 0.15988 0.15998 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16006 0.16013 0.16068 0.16156 0.21363 0.21996 0.22000 0.22006 0.22008 0.22497 0.22683 0.23109 0.23486 0.23665 0.24102 0.24405 0.24510 0.25076 0.25137 0.26115 0.29575 0.34098 0.35061 0.35151 0.35161 0.35234 0.35247 0.35256 0.35261 0.35269 0.35274 0.35277 0.35284 0.35325 0.35475 0.36256 0.36792 0.37754 0.40359 0.41636 0.42325 0.42422 0.42653 0.43042 0.43806 0.44132 0.44635 0.44812 0.45109 0.46207 0.46382 0.46439 0.46468 0.46490 0.46605 0.46860 0.47201 0.47406 0.47761 0.48335 0.49240 0.54797 0.59269 0.85143 0.87368 RFO step: Lambda=-8.42392806D-08. 1 2 3 0.00221589 0.00000186 0.00000000 0.00000102 0.00000011 0.00000011 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 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 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 2.39977 2.39339 2.62678 2.69090 1.93186 2.64644 2.69782 1.93493 2.69796 2.87025 2.67935 2.86500 2.68451 2.66388 2.06810 2.66614 2.07206 2.68538 2.68736 2.68514 2.68656 2.67031 2.06929 2.06955 2.66768 2.06160 2.66800 2.06204 2.66160 2.07517 2.66258 2.07518 2.67134 2.07086 2.67107 2.07035 2.67380 2.07031 2.67361 2.07005 2.06960 2.06921 2.24635 2.03615 1.99878 2.24849 2.01782 2.01677 2.20056 2.07488 2.00775 2.14053 2.08313 2.05405 2.15934 2.09716 2.02412 2.16447 2.14325 1.97542 2.11789 2.05270 2.11256 2.11308 2.08367 2.08489 2.15184 2.04162 2.08971 2.14660 2.04502 2.09155 2.09030 2.09354 2.09934 2.08680 2.09358 2.10251 2.08017 2.08329 2.11972 2.07936 2.08666 2.11717 2.09995 2.09195 2.09122 2.09866 2.09378 2.09074 2.11691 2.07452 2.09175 2.11642 2.07437 2.09240 2.09865 2.08608 2.09845 2.09844 2.08643 2.09831 2.08097 2.10232 2.09989 2.08193 2.10193 2.09932 -0.10568 3.11291 3.10637 0.04177 0.05490 -3.09127 3.12729 -0.01888 -0.05045 3.08097 3.10701 -0.04475 0.00622 -3.14034 3.13196 -0.01461 -0.13682 3.11975 3.00334 -0.02327 2.58068 -0.63497 -0.55953 2.50801 0.02390 -3.10882 -3.11897 0.03150 -0.85919 2.29242 2.16923 -0.96233 0.00579 3.08720 -3.02649 0.05492 -0.00650 3.14006 3.12592 -0.01071 0.01178 3.12718 -3.06960 0.04580 3.13645 -0.00864 -0.00044 3.13765 -3.13509 0.01885 0.00209 -3.12715 3.13804 -0.00238 0.00155 -3.13886 -3.13789 0.00469 -0.00111 3.14147 -0.01147 -3.12673 3.12513 0.00987 -0.00243 3.13870 -3.14045 0.00068 -0.00124 3.14066 3.13915 -0.00213 -0.00089 -3.13776 3.12836 -0.00851 0.00033 -3.14044 3.14094 0.00016 0.00363 -3.14105 -3.13750 0.00101 0.00047 -3.14133 -3.14143 -0.00005 -0.00193 -3.14045 3.13490 -0.00361 -0.00001 -3.14139 3.14076 -0.00062 0.00004 0.00010 0.00006 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00015 0.00015 -0.00003 0.00000 0.00005 -0.00010 -0.00001 -0.00008 -0.00001 0.00003 0.00012 0.00000 0.00004 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00000 0.00006 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00014 -0.00018 0.00007 0.00001 0.00000 -0.00001 -0.00008 0.00009 -0.00001 -0.00013 -0.00006 0.00011 0.00001 0.00020 -0.00022 0.00000 -0.00012 0.00011 -0.00003 -0.00003 0.00006 0.00002 0.00005 -0.00007 0.00006 -0.00001 -0.00005 0.00005 -0.00001 -0.00004 -0.00004 0.00000 0.00004 0.00002 -0.00005 0.00003 0.00003 0.00005 -0.00008 0.00002 0.00002 -0.00004 0.00003 -0.00005 0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00007 0.00025 -0.00047 -0.00028 -0.00151 -0.00125 -0.00099 -0.00074 -0.00020 -0.00007 -0.00033 -0.00020 0.00275 0.00261 0.00288 0.00274 -0.00102 -0.00020 -0.00091 -0.00008 -0.00020 -0.00038 -0.00031 -0.00049 0.00007 0.00025 0.00017 0.00035 0.00010 -0.00003 -0.00072 -0.00085 -0.00010 -0.00001 0.00070 0.00079 0.00013 0.00021 -0.00006 0.00003 0.00030 0.00035 0.00020 0.00025 0.00043 0.00063 0.00017 0.00037 -0.00043 -0.00059 -0.00018 -0.00035 -0.00023 -0.00061 -0.00008 -0.00047 0.00027 0.00035 0.00013 0.00021 -0.00031 -0.00036 -0.00039 -0.00044 -0.00002 -0.00007 -0.00022 -0.00028 -0.00001 0.00000 0.00039 0.00039 0.00005 -0.00006 0.00021 0.00011 -0.00010 -0.00003 -0.00017 -0.00011 -0.00011 -0.00008 -0.00006 -0.00003 0.00004 -0.00001 0.00004 -0.00002 0.00010 0.00007 0.00020 0.00017 0.00001 0.00006 -0.00005 0.00000 0.00005 0.00013 0.00004 0.00003 0.00002 -0.00005 0.00008 0.00003 0.00005 -0.00006 0.00002 -0.00005 -0.00005 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00000 0.00000 0.00004 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00008 0.00015 -0.00005 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00008 0.00006 -0.00011 -0.00008 0.00006 0.00004 0.00010 -0.00008 -0.00002 -0.00004 -0.00005 0.00010 -0.00006 -0.00002 0.00009 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00010 -0.00006 -0.00010 -0.00026 -0.00018 -0.00019 0.00003 0.00001 -0.00024 -0.00010 0.00054 0.00067 0.00130 0.00122 0.00053 0.00045 -0.00043 -0.00071 -0.00025 -0.00054 0.00068 0.00083 0.00051 0.00066 0.00025 -0.00007 0.00041 0.00009 -0.00085 -0.00098 -0.00056 -0.00069 0.00056 0.00064 0.00028 0.00035 0.00004 -0.00013 0.00036 0.00019 -0.00027 -0.00012 -0.00035 -0.00020 -0.00009 -0.00013 -0.00008 -0.00011 0.00006 0.00013 0.00005 0.00011 -0.00006 -0.00001 0.00003 0.00007 0.00007 0.00018 -0.00001 0.00011 -0.00003 -0.00018 0.00014 -0.00001 0.00006 0.00009 0.00010 0.00012 -0.00005 0.00004 -0.00010 -0.00001 0.00000 0.00005 -0.00007 -0.00002 0.00002 0.00004 -0.00010 -0.00007 -0.00001 -0.00004 -0.00004 -0.00007 0.00006 0.00007 -0.00003 -0.00002 -0.00002 0.00001 -0.00007 -0.00004 -0.00004 -0.00006 -0.00007 -0.00008 0.00000 -0.00002 0.00019 0.00000 0.00002 -0.00001 -0.00002 0.00002 -0.00003 -0.00007 0.00004 0.00007 -0.00005 0.00002 0.00002 0.00004 0.00001 0.00002 0.00006 0.00000 0.00006 0.00005 0.00001 0.00001 0.00005 -0.00001 0.00005 0.00002 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00010 0.00007 0.00003 -0.00006 0.00000 0.00000 -0.00008 0.00025 -0.00018 0.00010 -0.00019 0.00009 -0.00008 -0.00008 0.00016 -0.00004 0.00003 0.00002 0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00003 0.00000 0.00008 -0.00008 0.00000 0.00008 -0.00008 0.00004 -0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00017 0.00020 -0.00057 -0.00054 -0.00168 -0.00145 -0.00096 -0.00072 -0.00044 -0.00018 0.00021 0.00047 0.00406 0.00384 0.00341 0.00319 -0.00145 -0.00091 -0.00116 -0.00062 0.00048 0.00044 0.00021 0.00017 0.00032 0.00018 0.00057 0.00044 -0.00074 -0.00100 -0.00128 -0.00154 0.00046 0.00063 0.00097 0.00115 0.00017 0.00008 0.00030 0.00022 0.00003 0.00023 -0.00015 0.00005 0.00033 0.00050 0.00009 0.00025 -0.00036 -0.00046 -0.00013 -0.00023 -0.00028 -0.00062 -0.00006 -0.00039 0.00034 0.00053 0.00013 0.00032 -0.00034 -0.00054 -0.00026 -0.00045 0.00004 0.00001 -0.00013 -0.00015 -0.00006 0.00004 0.00029 0.00038 0.00005 -0.00001 0.00015 0.00009 -0.00008 0.00001 -0.00027 -0.00018 -0.00013 -0.00012 -0.00010 -0.00010 0.00010 0.00007 0.00000 -0.00003 0.00008 0.00008 0.00014 0.00013 -0.00003 0.00000 -0.00012 -0.00009 2.39977 2.39337 2.62698 2.69090 1.93188 2.64644 2.69780 1.93495 2.69793 2.87017 2.67940 2.86508 2.68446 2.66391 2.06811 2.66619 2.07207 2.68540 2.68741 2.68514 2.68662 2.67036 2.06930 2.06956 2.66773 2.06160 2.66805 2.06205 2.66162 2.07519 2.66258 2.07520 2.67136 2.07087 2.67107 2.07036 2.67381 2.07031 2.67364 2.07006 2.06961 2.06922 2.24640 2.03612 1.99880 2.24848 2.01783 2.01677 2.20046 2.07495 2.00778 2.14048 2.08313 2.05405 2.15926 2.09742 2.02394 2.16457 2.14306 1.97551 2.11782 2.05262 2.11272 2.11304 2.08370 2.08491 2.15190 2.04161 2.08967 2.14661 2.04504 2.09152 2.09029 2.09353 2.09936 2.08684 2.09352 2.10254 2.08017 2.08337 2.11964 2.07936 2.08674 2.11709 2.09999 2.09192 2.09121 2.09869 2.09375 2.09074 2.11694 2.07449 2.09175 2.11644 2.07434 2.09241 2.09864 2.08609 2.09844 2.09843 2.08646 2.09829 2.08096 2.10235 2.09988 2.08192 2.10196 2.09931 -0.10551 3.11310 3.10580 0.04123 0.05322 -3.09272 3.12633 -0.01960 -0.05089 3.08080 3.10722 -0.04428 0.01028 -3.13651 3.13537 -0.01142 -0.13827 3.11884 3.00218 -0.02389 2.58117 -0.63453 -0.55932 2.50817 0.02422 -3.10864 -3.11839 0.03194 -0.85994 2.29142 2.16796 -0.96387 0.00624 3.08783 -3.02552 0.05607 -0.00633 3.14015 3.12622 -0.01048 0.01180 3.12740 -3.06974 0.04586 3.13678 -0.00815 -0.00035 3.13790 -3.13546 0.01839 0.00196 -3.12739 3.13776 -0.00299 0.00149 -3.13926 -3.13756 0.00522 -0.00099 -3.14139 -0.01181 -3.12727 3.12488 0.00942 -0.00239 3.13871 -3.14058 0.00053 -0.00130 3.14070 3.13944 -0.00175 -0.00084 -3.13777 3.12850 -0.00842 0.00025 -3.14043 3.14066 -0.00002 0.00350 -3.14117 -3.13760 0.00092 0.00057 -3.14127 -3.14143 -0.00008 -0.00185 -3.14037 3.13504 -0.00348 -0.00004 -3.14139 3.14064 -0.00071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000013 0.009877 0.002216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.461388e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 8 7 11 27 8 12 28 6 7 9 8 10 13 25 14 26 15 17 16 18 14 29 30 19 31 20 32 21 33 22 34 23 35 24 36 23 37 24 38 39 40 1.2699 1.2665 1.39 1.424 1.0223 1.4004 1.4276 1.0239 1.4277 1.5189 1.4179 1.5161 1.4206 1.4097 1.0944 1.4109 1.0965 1.421 1.4221 1.4209 1.4217 1.4131 1.095 1.0952 1.4117 1.091 1.4118 1.0912 1.4085 1.0981 1.409 1.0981 1.4136 1.0959 1.4135 1.0956 1.4149 1.0956 1.4148 1.0954 1.0952 1.095 -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 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 7 7 11 8 8 12 6 6 7 5 5 8 1 1 3 2 2 4 5 5 13 6 6 14 3 3 15 4 4 16 9 9 14 10 10 13 11 11 19 12 12 20 11 11 21 12 12 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 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 11 27 27 12 28 28 7 9 9 8 10 10 3 5 5 4 6 6 13 25 25 14 26 26 15 17 17 16 18 18 14 29 29 13 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 24 36 36 23 37 37 24 38 38 21 39 39 22 40 40 128.7064 116.6628 114.5218 128.8293 115.6128 115.5523 126.0826 118.8817 115.0356 122.6434 119.3543 117.6883 123.7211 120.1587 115.9733 124.0151 122.7993 113.183 121.3464 117.611 121.0406 121.0704 119.3854 119.4552 123.2915 116.9762 119.7318 122.9913 117.1712 119.8369 119.7652 119.9509 120.2832 119.5646 119.9534 120.4648 119.1847 119.3639 121.451 119.1387 119.5566 121.3046 120.3183 119.8597 119.8182 120.2446 119.9649 119.7905 121.2903 118.8611 119.8486 121.2617 118.8524 119.886 120.2436 119.5233 120.2326 120.232 119.5437 120.2243 119.231 120.4539 120.3149 119.2861 120.4317 120.2823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 27 27 7 7 27 27 12 12 28 28 8 8 28 28 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 25 25 6 6 26 26 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 9 9 29 29 11 11 31 31 12 12 32 32 11 11 33 33 12 12 34 34 15 15 35 35 16 16 36 36 17 17 37 37 18 18 38 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 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 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 7 7 7 7 11 11 11 11 8 8 8 8 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 1 5 1 5 15 17 15 17 2 6 2 6 16 18 16 18 8 10 8 10 1 3 1 3 13 25 13 25 2 4 2 4 14 26 14 26 14 29 14 29 13 30 13 30 19 31 19 31 21 33 21 33 20 32 20 32 22 34 22 34 10 30 10 30 23 35 23 35 24 36 24 36 23 37 23 37 24 38 24 38 21 39 21 39 22 40 22 40 19 39 19 39 20 40 20 -6.0549 178.3565 177.9819 2.3933 3.1458 -177.1167 179.1807 -1.0817 -2.8906 176.5268 178.0185 -2.5641 0.3566 -179.9285 179.4481 -0.8371 -7.839 178.7486 172.0789 -1.3334 147.8622 -36.3811 -32.0585 143.6982 1.3696 -178.1222 -178.7036 1.8046 -49.2282 131.3463 124.2878 -55.1377 0.3316 176.8835 -173.4053 3.1467 -0.3725 179.9123 179.1019 -0.6134 0.6747 179.1739 -175.8749 2.6243 179.7054 -0.4953 -0.0253 179.7741 -179.6277 1.0799 0.1197 -179.1727 179.7963 -0.1361 0.0887 -179.8437 -179.788 0.2688 -0.0637 -180.0069 -0.6573 -179.1487 179.057 0.5656 -0.1394 179.8341 -179.9344 0.0391 -0.071 179.9467 179.8602 -0.1222 -0.0511 -179.7804 179.2417 -0.4877 0.0192 -179.9339 179.9625 0.0094 0.2078 -179.9688 -179.7655 0.058 0.0269 -179.9851 -179.991 -0.0029 -0.1108 -179.9345 179.6166 -0.2071 -0.0004 -179.9885 179.9523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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-16.4003 25.2704 -14.9898 4.7934 -9.4988 -35.2990 -29.8357 -10.9157 -5372.0346 -4763.5403 -919.9783 271.2545 -57.3725 -84.7986 -110.2910 1.4856 7.0292 -1578.4188 -990.9367 -1024.8243 -55.1112 6.3147 -12.3599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,14,15,17,16,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s5;s6;s3;s4;s9;s10s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183520 0.000000 2.346223 3.089909 0.000000 5.458555 2.355792 3.809515 0.000000 2.420264 3.121135 2.467477 3.633015 0.000000 3.697125 2.446003 3.063192 2.435454 1.427699 0.000000 1.269903 3.244782 1.390034 4.230196 1.518870 2.626701 0.000000 4.287391 1.266526 3.024342 1.400438 2.583020 1.516094 3.145078 0.000000 2.839960 4.442874 3.638606 4.812128 1.417852 2.450323 2.477890 3.859720 0.000000 4.845864 3.523788 4.436937 2.971116 2.458620 1.420580 3.897557 2.513582 2.809056 0.000000 2.988166 3.958551 1.423963 4.825536 3.848326 4.451102 2.536802 4.167360 4.932104 5.840758 0.000000 6.563906 3.005209 4.700264 1.427624 4.975511 3.826147 5.361314 2.550777 6.213023 4.319024 5.424111 0.000000 4.232966 5.114643 4.851716 5.104022 2.465148 2.841286 3.802892 4.350396 1.409666 2.440212 6.212182 6.525241 0.000000 5.068972 4.744301 5.175749 4.341225 2.848817 2.465221 4.362122 3.824453 2.441664 1.410861 6.597218 5.705216 1.413068 0.000000 2.912794 4.918469 2.503683 6.124363 4.576265 5.434438 3.075560 5.297186 5.441095 6.817908 1.421041 6.749813 6.820396 7.417892 0.000000 6.806160 2.925407 5.000299 2.503244 5.590536 4.566610 5.722959 3.081065 6.923226 5.241136 5.473229 1.420915 7.380865 6.648750 6.675167 0.000000 4.385999 4.386470 2.426348 4.848744 4.857554 5.152642 3.763285 4.559142 6.038796 6.494117 1.422087 5.109722 7.212635 7.408971 2.458887 5.082701 0.000000 7.717976 4.402429 5.747932 2.431644 6.001213 4.824564 6.473071 3.779023 7.131878 5.069141 6.433146 1.421668 7.296781 6.369650 7.818066 2.459724 5.940155 0.000000 4.276531 6.004932 3.771955 7.184694 5.972614 6.762729 4.481722 6.473278 6.844548 8.160834 2.443070 7.617188 8.224362 8.808726 1.411676 7.396307 2.814684 8.621215 0.000000 8.120209 4.288048 6.225774 3.772961 6.988446 5.961083 7.056572 4.488072 8.324447 6.565392 6.511870 2.442531 8.761418 7.975533 7.687462 1.411845 5.890690 2.815706 8.229159 0.000000 5.385468 5.585423 3.727923 6.145714 6.191874 6.542725 4.979528 5.892933 7.326833 7.895973 2.455256 6.226263 8.550978 8.802201 2.837893 6.015054 1.408459 6.980646 2.440030 6.600826 0.000000 8.893916 5.401046 6.838704 3.732718 7.320598 6.162305 7.674723 4.993693 8.498748 6.432742 7.333501 2.454436 8.692518 7.748058 8.692715 2.838354 6.642296 1.408979 9.339100 2.440504 7.487664 0.000000 5.350038 6.303811 4.261229 7.209743 6.672201 7.249779 5.278627 6.740407 7.682937 8.645852 2.838997 7.407598 9.006361 9.435784 2.462523 7.123937 2.448108 8.271059 1.413614 7.759469 1.414913 8.818758 0.000000 9.079775 5.362939 7.053112 4.263577 7.755741 6.650768 7.936569 5.288308 9.034521 7.086940 7.375290 2.837430 9.354550 8.468775 8.640962 2.462197 6.626353 2.448331 9.166092 1.413467 7.318017 1.414813 8.587647 0.000000 2.486895 5.161851 3.853415 5.736135 2.155527 3.429711 2.600039 4.730025 1.094390 3.903094 4.957329 7.105538 2.185370 3.441257 5.201312 7.741152 6.187817 8.051876 6.566608 9.136775 7.368587 9.400389 7.539998 9.893571 0.000000 5.806409 3.704594 5.157196 2.763154 3.450088 2.179208 4.797363 2.691777 3.904229 1.096487 6.508294 3.910497 3.430904 2.171234 7.577811 4.878582 6.995002 4.520457 8.871103 6.101787 8.384061 5.825140 9.240231 6.515898 4.997885 0.000000 3.225021 2.776378 1.022297 2.930732 2.554686 2.686611 2.062190 2.430281 3.830601 3.996685 2.069086 3.802738 4.839683 4.906735 3.375372 4.270079 2.516135 4.768328 4.512133 5.492347 3.921973 5.888339 4.743328 6.204421 4.279087 4.575260 0.000000 5.735658 3.225302 4.152605 1.023923 3.681741 2.485349 4.485975 2.061405 4.663115 2.676131 5.264891 2.085080 4.769556 3.924748 6.584538 3.385395 5.309406 2.541513 7.687610 4.527582 6.639480 3.947519 7.726925 4.764297 5.626439 2.440177 3.233761 0.000000 4.877569 6.181725 5.768138 6.176299 3.452766 3.936249 4.651925 5.444431 2.174295 3.435633 7.077300 7.595832 1.095023 2.180919 7.568986 8.471068 8.131248 8.317406 8.960680 9.848147 9.437400 9.718176 9.815765 10.419062 2.520726 4.338757 5.828237 5.787794 0.000000 6.135455 5.627556 6.250592 5.029985 3.943919 3.454029 5.456889 4.686259 3.437653 2.175510 7.673815 6.309607 2.182972 1.095159 8.512036 7.308984 8.441017 6.826613 9.901450 8.573660 9.841422 8.171304 10.510810 8.966606 4.354145 2.497246 5.928348 4.518647 2.520534 0.000000 2.197622 5.064901 2.748076 6.443840 4.291988 5.344553 2.787715 5.443702 4.950897 6.669565 2.174838 7.230617 6.357400 7.105343 1.090953 7.204441 3.443758 8.365053 2.188637 8.317718 3.928779 9.334882 3.456253 9.320894 4.557208 7.519835 3.748810 6.868760 7.013999 8.193844 0.000000 6.155988 2.208672 4.564621 2.747774 5.180808 4.297018 5.184835 2.789408 6.537173 5.128523 5.000968 2.177001 7.106685 6.501700 6.070050 1.091184 4.799391 3.445741 6.813685 2.187447 5.725350 3.929495 6.678405 3.455246 7.288526 4.909168 4.014920 3.753595 8.194415 7.240942 6.523151 0.000000 4.890420 4.112970 2.633950 4.100380 4.816068 4.832922 4.019752 4.100056 6.062197 6.078035 2.187061 4.231591 7.089995 7.096351 3.453659 4.334063 1.098132 4.930959 3.912755 5.100237 2.174354 5.616510 3.441588 5.697989 6.383584 6.449847 2.271930 4.519218 8.058747 8.070049 4.349777 4.255893 0.000000 7.837040 4.907854 5.927324 2.641385 5.944812 4.776686 6.569028 4.038705 6.928698 4.819336 6.731636 2.187826 6.957037 5.992625 8.139124 3.454910 6.311501 1.098139 9.013093 3.913843 7.420467 2.174529 8.714200 3.441643 7.867464 4.265870 4.915349 2.300621 7.916316 6.358578 8.638274 4.352714 5.288526 0.000000 4.707642 6.844234 4.662054 8.173720 6.678946 7.578618 5.161178 7.373143 7.423998 8.962698 3.431815 8.642844 8.828168 9.520769 2.164982 8.378455 3.910525 9.684255 1.095853 9.210534 3.434753 10.405068 2.177433 10.193117 7.016389 9.721310 5.484747 8.682175 9.488037 10.614758 2.510026 7.731793 5.008584 10.080408 0.000000 8.521867 4.716025 6.724393 4.661757 7.619001 6.673616 7.555494 5.164071 8.982142 7.356080 6.858062 3.431109 9.493429 8.763333 7.907517 2.164817 6.222445 3.911279 8.328891 1.095583 6.768456 3.435042 7.826519 2.177480 9.743593 6.928962 6.107144 5.497433 10.583406 9.391515 8.549033 2.507638 5.561384 5.009418 9.250054 0.000000 6.418887 6.173976 4.594642 6.486312 7.020959 7.221294 5.914318 6.442952 8.198590 8.524342 3.444551 6.351190 9.359871 9.504880 3.933423 6.094512 2.169047 6.937531 3.436840 6.462622 1.095559 7.260469 2.182483 7.041409 8.310848 8.912742 4.601823 6.968631 10.273803 10.509616 5.024275 5.950943 2.494384 7.411406 4.345906 6.599140 0.000000 9.797634 6.434833 7.709008 4.600411 8.151565 6.987575 8.558043 5.929975 9.264004 7.140143 8.200513 3.443939 9.375514 8.387659 9.581341 3.933758 7.447489 2.169623 10.200618 3.436945 8.248618 1.095422 9.617594 2.182191 10.176123 6.487078 6.729082 4.629609 10.362699 8.724989 10.246990 5.024877 6.384256 2.494706 11.280148 4.345796 7.939475 0.000000 6.365053 7.303061 5.356287 8.208287 7.764263 8.336895 6.358647 7.783098 8.758676 9.733484 3.934177 8.308047 10.090624 10.530887 3.453197 7.943705 3.441224 9.120199 2.183367 8.450749 2.183054 9.558990 1.095184 9.249867 8.578892 10.310090 5.817446 8.739192 10.885470 11.605572 4.361555 7.515435 4.346484 9.596593 2.514127 8.430646 2.519338 10.324488 0.000000 10.095594 6.377059 8.044603 5.358447 8.838061 7.743105 8.972187 6.367680 10.125569 8.167954 8.265973 3.932405 10.447636 9.547044 9.496638 3.452652 7.421196 3.441117 9.916330 2.182826 7.972031 2.182444 9.236833 1.094977 10.976014 7.566307 7.216055 5.838891 11.510557 10.018819 10.223296 4.359936 6.510576 4.346092 10.929232 2.513993 7.579214 2.518387 9.809504 0.000000 0.2405499 0.1922234 0.1143227 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= 259 259 260 260 261 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 13248 LenP2D= 41375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.87109830648 -1029.56593380866 0.305164497821 -1030.13604275992 -0.570108951260 -1030.20808824771 -0.072045487793 -1030.31968369233 -0.111595444619 -1030.33640267071 -0.016718978381 -1030.33777695698 -0.001374286268 -1030.33786956436 -0.000092607375 -1030.33787986596 -0.000010301605 -1030.33814884158 -0.000268975620 -1030.33814783715 0.000001004428 -1030.33814956274 -0.000001725588 -1030.33814970404 -0.000000141301 -1030.33814975710 -0.000000053060 -1030.33814976176 -0.000000004653 -1030.33814976212 -0.000000000360 -1030.33814976217 -0.000000000051 -1030.33814976219 -0.000000000027 -1030.33814976 18 1.026775135614e+03 -6.163760069196e+03 2.224769915642e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.92193510e-02 -1.16210145e-01 -2.59771905e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 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 -0.014851447 -0.002509064 0.035488215 0.011840830 -0.009862469 0.035474415 0.005589735 0.004251417 -0.003708761 -0.001544240 0.006772257 -0.004026394 0.003452063 0.007395726 -0.016497616 0.003058393 0.008837947 -0.017134780 -0.011275858 -0.016475622 -0.014828675 -0.002370547 -0.020595403 -0.014191130 -0.007174917 0.009318744 -0.001789245 0.010793286 0.004479431 -0.001924572 0.023130114 0.024533164 0.008388699 -0.005952243 0.033094457 0.008260919 -0.003875865 0.011013917 -0.002935026 0.009105620 0.007451338 -0.003002571 -0.018308813 -0.008766792 0.029661921 0.009825384 -0.017262460 0.029763405 -0.003490284 -0.008851991 -0.018289438 -0.001343977 -0.009350013 -0.018332069 -0.003901454 -0.003110665 0.001796333 0.001519540 -0.004796958 0.001915429 -0.002032816 -0.004609660 -0.009022001 -0.000601224 -0.004855551 -0.008945603 -0.012468520 -0.011394273 0.002030745 0.004216127 -0.016292048 0.002097573 -0.005844938 -0.000437418 0.001016293 0.004907264 -0.003334531 0.000966527 0.002998529 0.003323365 -0.002980064 -0.000590170 0.004564509 -0.003031103 -0.001841803 0.005718471 -0.002019324 0.004495874 0.003960390 -0.002030136 0.009403687 0.008589430 -0.000494330 -0.003178588 0.012366967 -0.000538027 0.004015587 0.002218979 -0.006121239 -0.001976299 0.004025468 -0.006186132 -0.001923924 -0.000277128 0.005741224 0.001306197 -0.001269972 0.005747215 -0.001591285 -0.003118464 -0.005253254 -0.000231974 -0.003531856 -0.005333964 -0.004817014 -0.004678701 0.000121878 0.001529972 -0.006534939 0.000144667 0.035488215 0.010497956 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1030.37079927243 -1030.37084463384 -0.000045361403 -1030.37084385529 0.000000778544 -1030.37084490287 -0.000001047576 -1030.37084495535 -0.000000052479 -1030.37084499144 -0.000000036087 -1030.37084499216 -0.000000000725 -1030.37084499221 -0.000000000049 -1030.37084499223 -0.000000000016 -1030.37084499 9 1.025190033364e+03 -6.085794607983e+03 2.186629544087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699680218. IVT= 244390 IEndB= 244390 NGot= 4160749568 MDV= 3471242423 LenX= 3471242423 LenY= 3471167998 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.756047 -18.739375 -14.062958 -14.045137 -10.026130 -10.011952 -9.968975 -9.953428 -9.946849 -9.942266 -9.934562 -9.931441 -9.928445 -9.924737 -9.923937 -9.921044 -9.916352 -9.914617 -9.911176 -9.908391 -9.906775 -9.902685 -9.900940 -9.896300 -0.970414 -0.953410 -0.881647 -0.865635 -0.805048 -0.782904 -0.768643 -0.719810 -0.711020 -0.689521 -0.684648 -0.675956 -0.672680 -0.614594 -0.594810 -0.577572 -0.566952 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0.357778 0.363633 0.367338 0.374460 0.376574 0.379973 0.385190 0.390294 0.391325 0.392533 0.398165 0.401016 0.403989 0.408943 0.412807 0.415705 0.425786 0.429840 0.430648 0.432170 0.442750 0.452603 0.456633 0.459490 0.466517 0.475527 0.481341 0.485240 0.494297 0.503230 0.508065 0.530257 0.550442 0.564928 0.572450 0.574703 0.588593 0.594119 0.604334 0.605535 0.613459 0.615100 0.620252 0.627818 0.641602 0.647129 0.658373 0.665107 0.682373 0.696311 0.700000 0.710995 0.718971 0.746997 0.760390 0.770655 0.796728 0.840136 0.856418 0.866161 0.874890 0.890693 0.902429 0.906920 0.917612 0.918765 0.928182 0.932635 0.949613 0.955987 0.973450 0.976963 0.987028 0.988115 1.000118 1.016017 1.036375 1.038125 1.051452 1.103122 1.111085 1.119997 1.132593 1.150980 1.156278 1.183107 1.185927 1.193249 1.204776 1.215930 1.268831 1.286312 1.296603 1.353907 1.357962 1.422134 1.444657 1.463281 1.502273 1.510678 1.686180 1.768337 22.256844 22.299898 22.332091 22.491079 22.534120 22.545157 22.547668 22.556420 22.559834 22.572076 22.595094 22.621078 22.635969 22.658975 22.662901 22.679736 22.684948 22.758563 22.765869 22.774285 31.489047 31.517099 41.548425 41.574124 29.116745 29.117198 22.044316 22.044114 15.955644 15.956050 15.957133 15.957083 15.953102 15.953277 15.954467 15.955653 15.955545 15.954011 15.954859 15.956129 15.955755 15.956172 15.954539 15.954682 15.956107 15.955803 15.956214 15.954509 2.438274 2.443170 2.112467 2.122851 1.522987 1.548536 1.549039 1.630717 1.641297 1.612554 1.696864 1.651527 1.662974 1.701409 1.659657 1.433650 1.526756 1.460164 1.548712 1.576622 1.524539 1.417146 1.284897 1.251015 1.461731 1.340243 1.295103 1.384377 1.479527 1.458656 1.301780 1.313235 1.424371 1.360038 1.358282 1.287397 1.337969 1.294507 1.976048 1.916538 1.209031 1.425970 1.335308 1.437589 1.472298 1.229824 1.471366 1.373990 1.375382 1.541132 1.463747 1.358595 1.367034 1.138265 1.147641 2.336730 1.559550 2.346078 1.568753 1.736819 1.607704 1.590853 1.375157 1.423571 1.538659 1.911681 1.925011 1.351455 1.273641 1.685222 1.574151 1.614500 1.483455 1.356986 1.710725 1.216702 1.198472 1.313999 1.235760 1.174421 1.351559 1.285079 1.352030 1.634064 1.762395 1.520479 2.143585 1.440004 1.623215 1.581816 1.611465 1.208532 1.076401 1.157297 1.390137 1.095002 1.211295 1.410708 1.457375 1.336054 1.348898 1.307453 1.430372 1.776454 1.633572 1.339102 1.645340 1.545466 1.372802 1.495684 1.719958 1.886662 1.413945 1.505290 1.655716 1.846048 1.621265 1.524283 1.903981 1.559708 1.838356 1.789771 1.573681 1.894687 1.455030 1.603083 1.873455 2.004353 1.495627 1.687982 1.818607 1.683572 1.995602 1.614563 1.818633 1.829520 1.778420 2.121391 2.013453 2.141674 1.973077 2.128172 2.398335 1.906817 1.991069 1.937515 1.785670 1.793779 1.864654 2.186182 2.275373 2.752429 1.909614 2.221743 2.192796 2.178254 2.351307 2.038283 2.199774 2.181436 2.588307 3.019458 2.657737 1.923929 2.374012 3.266650 1.895825 1.963832 2.270191 2.001875 2.405708 2.873070 2.435519 2.846120 2.636101 2.350689 2.556636 2.416204 2.606832 2.818300 2.617889 2.701838 2.794747 2.828230 2.843784 2.921745 2.961240 2.881653 2.775987 2.842231 2.896853 2.780250 2.923340 2.895479 2.909488 2.846275 2.810144 3.006996 3.014403 2.922066 2.923579 2.732954 2.732019 2.693248 2.735562 2.727954 2.835075 2.789570 2.601908 3.006677 2.639506 2.724344 2.743524 2.694312 2.730678 2.852678 2.902015 3.406685 3.561719 2.905216 3.393331 3.377475 5.077675 5.178606 57.410635 57.409354 57.409432 57.408567 57.408610 57.405701 57.407837 57.403503 57.405612 57.404013 57.399347 57.391985 57.391911 57.394627 57.396228 57.397431 57.396749 57.381320 57.383235 57.381533 80.071491 80.072048 105.845545 105.842050 1.025190033364D+03 PT12685S 2017-06-14T07:36:43.000+02:00 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 O O 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 -0.203079 -0.202886 -0.461681 -0.462598 0.135958 0.136722 0.070187 0.068438 -0.378448 -0.380080 0.522348 0.522809 -0.232928 -0.232758 -0.333885 -0.333500 -0.458999 -0.459195 -0.251465 -0.251512 -0.206890 -0.206832 -0.251619 -0.251535 0.264347 0.264052 0.300084 0.300440 0.242313 0.242194 0.318582 0.318704 0.225756 0.225966 0.235598 0.235709 0.231353 0.231473 0.233372 0.233484 0.00000 -10.01195 -9.96897 -9.95343 -9.94685 -9.94227 -9.93456 -9.93144 -9.92845 -9.92474 -9.92394 -9.92104 -9.91635 -9.91462 -9.91118 -9.90839 -9.90677 -9.90268 -9.90094 -9.89630 -0.97041 -0.95341 -0.88165 -0.86563 -0.80505 -0.78290 -0.76864 -0.71981 -0.71102 -0.68952 -0.68465 -0.67596 -0.67268 -0.61459 -0.59481 -0.57757 -0.56695 -0.56507 -0.55115 -0.52996 -0.51836 -0.50932 -0.49314 -0.48136 -0.46021 -0.45062 -0.44061 -0.43259 -0.42301 -0.40744 -0.40384 -0.40035 -0.39448 -0.38866 -0.38709 -0.38597 -0.38199 -0.37332 -0.37034 -0.35815 -0.35000 -0.33997 -0.33502 -0.33057 -0.32466 -0.32070 -0.31633 -0.31549 -0.30118 -0.28514 -0.26915 -0.25343 -0.24880 -0.23862 -0.22393 -0.22026 -0.21169 -0.20743 -0.19452 -0.09356 -0.07456 -0.05112 -0.05000 -0.03533 -0.03416 -0.01446 0.00723 0.03687 0.05839 0.07553 0.08155 0.09162 0.09404 0.09894 0.10815 0.11858 0.12262 0.12454 0.12796 0.13397 0.13778 0.14349 0.14699 0.15366 0.15710 0.15849 0.16585 0.17437 0.18064 0.19017 0.19237 0.20514 0.21273 0.21695 0.22360 0.22717 0.23454 0.24414 0.24955 0.25831 0.25887 0.26553 0.27340 0.27698 0.28024 0.28374 0.28473 0.29125 0.29362 0.29892 0.31019 0.31493 0.31838 0.32401 0.33302 0.33486 0.33975 0.34092 0.34640 0.34871 0.35113 0.35557 0.35778 0.36363 0.36734 0.37446 0.37657 0.37997 0.38519 0.39029 0.39132 0.39253 0.39817 0.40102 0.40399 0.40894 0.41281 0.41571 0.42579 0.42984 0.43065 0.43217 0.44275 0.45260 0.45663 0.45949 0.46652 0.47553 0.48134 0.48524 0.49430 0.50323 0.50807 0.53026 0.55044 0.56493 0.57245 0.57470 0.58859 0.59412 0.60433 0.60554 0.61346 0.61510 0.62025 0.62782 0.64160 0.64713 0.65837 0.66511 0.68237 0.69631 0.70000 0.71099 0.71897 0.74700 0.76039 0.77066 0.79673 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0.81411 0.75635 0.53696 0.78255 0.90777 0.91065 0.17852 0.05108 0.10429 1.17442 0.81416 0.75685 0.51322 0.88333 0.91693 0.80364 0.00538 0.14369 0.18792 1.17442 0.81416 0.75721 0.51522 0.79412 0.89737 0.91155 0.21635 0.00495 0.11163 1.17441 0.81419 0.75408 0.52852 0.89701 0.90533 0.80460 0.11970 0.08300 0.17396 1.17441 0.81419 0.75471 0.52989 0.79712 0.92286 0.88626 0.20526 0.15460 0.01171 0.50965 0.20898 0.51505 0.22855 0.49827 0.17870 0.49405 0.18430 0.51462 0.24532 0.51485 0.24657 0.50577 0.18633 0.50537 0.18363 0.51519 0.26430 0.51535 0.26332 0.51575 0.25814 0.51515 0.25299 0.51602 0.25857 0.51563 0.25508 0.51577 0.25636 0.51528 0.25230 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 O O 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 -0.259338 -0.211708 -0.456611 -0.466140 0.108040 0.172645 0.100801 0.040744 -0.355768 -0.385169 0.504143 0.481275 -0.227707 -0.229939 -0.345812 -0.340159 -0.447881 -0.442004 -0.215183 -0.216702 -0.199541 -0.196976 -0.254800 -0.250993 0.281369 0.256396 0.323035 0.321657 0.240062 0.238580 0.307900 0.310994 0.220513 0.221330 0.226105 0.231859 0.225408 0.229290 0.227863 0.232424 0.00000 1.50715961e+00 -4.09577420e-01 -1.99938510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8308 -1.0410 -5.0819 6.4486 -131.7424 -120.5190 -141.2478 8.6250 -8.1334 -6.0730 -0.5727 10.6508 -10.0781 8.6250 -8.1334 -6.0730 21.7434 12.7370 9.8814 64.8808 -26.5439 1.3128 35.9643 -18.7721 -20.4286 5.5961 -6037.3920 -4917.6223 -710.3631 462.3097 220.4551 248.4512 -186.8525 446.7715 -30.6594 -1788.1925 -1126.2158 -1079.5306 -13.7022 142.4086 36.1944 0 -1030.370845 9.002E-9 2.21E-5 -0.4257907,7.9185964,-7.4928057,6.4124456,-6.0469706,-4.51513 C01 [X(C20H16N2O2)] 1.5071596 -0.4095774 -1.9993851 @ -0.000045555 0.000006268 0.000017817 -0.000041843 -0.000021368 0.000089814 0.000011431 -0.000034112 -0.000021426 -0.000045808 0.000013317 0.000024996 0.000002173 -0.000033646 0.000004733 -0.000009089 -0.000006015 0.000008298 0.000061395 0.000055288 -0.000005258 0.000120313 0.000015287 -0.000099886 -0.000001200 0.000047218 0.000003797 -0.000005628 -0.000007613 0.000012531 -0.000002077 0.000011231 -0.000006231 0.000006457 0.000016811 0.000008880 -0.000006999 -0.000001796 -0.000005418 0.000006191 0.000004119 0.000016901 -0.000008141 0.000018690 0.000013081 -0.000032084 0.000009672 -0.000002690 0.000003482 -0.000007308 -0.000004864 0.000014179 -0.000003988 -0.000001072 0.000000506 -0.000004776 -0.000001815 0.000006369 -0.000003515 -0.000003466 -0.000001996 -0.000006682 -0.000001163 0.000001518 0.000003239 -0.000013358 -0.000007051 -0.000003913 -0.000002160 0.000002097 -0.000006653 0.000005137 -0.000012826 -0.000013346 0.000007105 0.000001409 -0.000005428 -0.000014932 -0.000003642 -0.000007939 -0.000000283 -0.000019621 -0.000010030 -0.000017072 0.000000313 0.000006373 0.000013065 0.000003517 -0.000004979 -0.000007079 -0.000004089 -0.000006006 0.000001931 0.000003072 -0.000003720 0.000007518 0.000002413 -0.000000480 -0.000006586 0.000008917 0.000006513 -0.000003831 -0.000004933 -0.000000325 -0.000000973 -0.000002554 -0.000003159 -0.000000946 -0.000002560 -0.000003532 -0.000004418 0.000002272 -0.000001933 -0.000004277 -0.000001416 -0.000007354 0.000000076 0.000001089 -0.000004409 -0.000006474 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,14,15,17,16,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s5;s6;s3;s4;s9;s10s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000085459 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C20H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,13,14,15,17,16,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s5;s6;s3;s4;s9;s10s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2678.inp" -scrdir="/scratch/" chk=000085459-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000085459 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 16 16 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000142 0.000044 0.093436 0.027433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.121289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1843.6042116550 272 640 272 83 83 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 40 40 40 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 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,14,15,17,16,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s5;s6;s3;s4;s9;s10s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.183521 0.000000 2.346222 3.089909 0.000000 5.458555 2.355792 3.809515 0.000000 2.420264 3.121135 2.467477 3.633015 0.000000 3.697125 2.446004 3.063192 2.435454 1.427699 0.000000 1.269903 3.244782 1.390034 4.230196 1.518870 2.626701 0.000000 4.287390 1.266526 3.024341 1.400438 2.583020 1.516093 3.145077 0.000000 2.839961 4.442874 3.638606 4.812128 1.417852 2.450323 2.477890 3.859719 0.000000 4.845864 3.523788 4.436936 2.971116 2.458620 1.420579 3.897557 2.513582 2.809056 0.000000 2.988166 3.958551 1.423963 4.825535 3.848326 4.451102 2.536802 4.167360 4.932104 5.840758 0.000000 6.563906 3.005209 4.700264 1.427625 4.975511 3.826147 5.361314 2.550777 6.213023 4.319024 5.424111 0.000000 4.232967 5.114643 4.851716 5.104022 2.465148 2.841286 3.802892 4.350395 1.409666 2.440213 6.212183 6.525241 0.000000 5.068972 4.744301 5.175749 4.341225 2.848817 2.465221 4.362122 3.824453 2.441663 1.410862 6.597218 5.705217 1.413068 0.000000 2.912793 4.918469 2.503683 6.124363 4.576265 5.434438 3.075559 5.297186 5.441095 6.817907 1.421041 6.749813 6.820396 7.417891 0.000000 6.806159 2.925405 5.000299 2.503244 5.590536 4.566610 5.722958 3.081065 6.923225 5.241135 5.473228 1.420915 7.380865 6.648749 6.675166 0.000000 4.386000 4.386469 2.426348 4.848744 4.857555 5.152642 3.763285 4.559141 6.038796 6.494116 1.422088 5.109721 7.212635 7.408971 2.458888 5.082700 0.000000 7.717976 4.402428 5.747932 2.431644 6.001213 4.824564 6.473071 3.779023 7.131878 5.069141 6.433146 1.421668 7.296781 6.369650 7.818065 2.459724 5.940154 0.000000 4.276531 6.004932 3.771956 7.184693 5.972614 6.762730 4.481722 6.473278 6.844548 8.160833 2.443070 7.617188 8.224362 8.808726 1.411676 7.396306 2.814685 8.621215 0.000000 8.120209 4.288047 6.225774 3.772961 6.988446 5.961083 7.056571 4.488073 8.324448 6.565392 6.511870 2.442531 8.761418 7.975533 7.687462 1.411846 5.890689 2.815705 8.229158 0.000000 5.385468 5.585423 3.727924 6.145714 6.191874 6.542725 4.979528 5.892933 7.326834 7.895973 2.455256 6.226263 8.550978 8.802201 2.837894 6.015054 1.408459 6.980645 2.440030 6.600826 0.000000 8.893916 5.401045 6.838704 3.732718 7.320597 6.162305 7.674722 4.993693 8.498748 6.432741 7.333500 2.454435 8.692518 7.748057 8.692715 2.838355 6.642296 1.408978 9.339100 2.440504 7.487664 0.000000 5.350037 6.303811 4.261230 7.209742 6.672201 7.249779 5.278626 6.740407 7.682937 8.645851 2.838997 7.407598 9.006361 9.435784 2.462523 7.123937 2.448109 8.271058 1.413613 7.759469 1.414913 8.818758 0.000000 9.079775 5.362938 7.053112 4.263577 7.755741 6.650767 7.936568 5.288308 9.034521 7.086939 7.375290 2.837430 9.354549 8.468775 8.640962 2.462197 6.626353 2.448330 9.166091 1.413466 7.318017 1.414813 8.587647 0.000000 2.486895 5.161851 3.853414 5.736134 2.155526 3.429711 2.600039 4.730025 1.094389 3.903093 4.957328 7.105538 2.185370 3.441257 5.201311 7.741151 6.187817 8.051875 6.566608 9.136775 7.368587 9.400388 7.539997 9.893571 0.000000 5.806409 3.704593 5.157195 2.763153 3.450087 2.179207 4.797362 2.691777 3.904229 1.096487 6.508293 3.910497 3.430904 2.171234 7.577810 4.878581 6.995001 4.520457 8.871102 6.101787 8.384061 5.825139 9.240230 6.515897 4.997885 0.000000 3.225021 2.776378 1.022297 2.930732 2.554687 2.686612 2.062190 2.430281 3.830602 3.996684 2.069086 3.802738 4.839683 4.906735 3.375371 4.270079 2.516134 4.768328 4.512133 5.492347 3.921973 5.888339 4.743327 6.204421 4.279087 4.575260 0.000000 5.735658 3.225302 4.152604 1.023922 3.681741 2.485349 4.485974 2.061405 4.663115 2.676131 5.264891 2.085080 4.769557 3.924748 6.584537 3.385395 5.309405 2.541513 7.687610 4.527582 6.639480 3.947518 7.726924 4.764297 5.626439 2.440177 3.233761 0.000000 4.877569 6.181725 5.768137 6.176299 3.452765 3.936249 4.651925 5.444430 2.174295 3.435633 7.077299 7.595832 1.095022 2.180919 7.568985 8.471067 8.131247 8.317407 8.960680 9.848147 9.437400 9.718176 9.815764 10.419061 2.520726 4.338758 5.828237 5.787794 0.000000 6.135455 5.627556 6.250592 5.029985 3.943919 3.454029 5.456889 4.686258 3.437653 2.175510 7.673815 6.309607 2.182972 1.095159 8.512035 7.308984 8.441017 6.826613 9.901451 8.573660 9.841422 8.171303 10.510809 8.966605 4.354146 2.497247 5.928348 4.518647 2.520535 0.000000 2.197621 5.064902 2.748076 6.443840 4.291988 5.344554 2.787716 5.443702 4.950897 6.669565 2.174838 7.230617 6.357400 7.105343 1.090953 7.204440 3.443758 8.365053 2.188638 8.317718 3.928780 9.334882 3.456253 9.320894 4.557207 7.519834 3.748810 6.868760 7.013999 8.193844 0.000000 6.155988 2.208671 4.564620 2.747774 5.180809 4.297018 5.184835 2.789408 6.537173 5.128523 5.000968 2.177001 7.106686 6.501701 6.070050 1.091183 4.799390 3.445741 6.813685 2.187447 5.725350 3.929494 6.678404 3.455246 7.288526 4.909168 4.014920 3.753594 8.194415 7.240942 6.523151 0.000000 4.890419 4.112969 2.633950 4.100380 4.816069 4.832922 4.019752 4.100056 6.062197 6.078035 2.187061 4.231591 7.089995 7.096350 3.453659 4.334062 1.098131 4.930958 3.912755 5.100236 2.174354 5.616509 3.441588 5.697989 6.383583 6.449846 2.271930 4.519218 8.058746 8.070049 4.349777 4.255892 0.000000 7.837040 4.907853 5.927324 2.641385 5.944812 4.776686 6.569028 4.038705 6.928698 4.819335 6.731636 2.187826 6.957037 5.992625 8.139123 3.454910 6.311500 1.098139 9.013093 3.913842 7.420467 2.174528 8.714200 3.441643 7.867464 4.265870 4.915349 2.300621 7.916316 6.358577 8.638274 4.352714 5.288526 0.000000 4.707641 6.844234 4.662054 8.173719 6.678946 7.578618 5.161177 7.373143 7.423999 8.962698 3.431815 8.642843 8.828168 9.520768 2.164982 8.378454 3.910526 9.684255 1.095853 9.210534 3.434753 10.405067 2.177433 10.193117 7.016389 9.721310 5.484747 8.682174 9.488037 10.614757 2.510025 7.731793 5.008583 10.080408 0.000000 8.521868 4.716025 6.724393 4.661757 7.619002 6.673617 7.555494 5.164072 8.982142 7.356079 6.858063 3.431108 9.493429 8.763333 7.907517 2.164817 6.222445 3.911279 8.328891 1.095583 6.768457 3.435042 7.826519 2.177480 9.743592 6.928962 6.107145 5.497433 10.583406 9.391515 8.549033 2.507639 5.561384 5.009417 9.250054 0.000000 6.418887 6.173976 4.594642 6.486312 7.020960 7.221294 5.914318 6.442952 8.198591 8.524342 3.444551 6.351190 9.359871 9.504880 3.933423 6.094512 2.169047 6.937530 3.436840 6.462621 1.095559 7.260469 2.182484 7.041409 8.310847 8.912741 4.601823 6.968630 10.273803 10.509616 5.024276 5.950942 2.494384 7.411407 4.345906 6.599140 0.000000 9.797635 6.434833 7.709008 4.600411 8.151566 6.987576 8.558043 5.929975 9.264004 7.140143 8.200513 3.443939 9.375514 8.387659 9.581341 3.933759 7.447489 2.169623 10.200618 3.436945 8.248618 1.095423 9.617595 2.182192 10.176123 6.487078 6.729082 4.629609 10.362699 8.724988 10.246990 5.024877 6.384256 2.494707 11.280148 4.345796 7.939475 0.000000 6.365052 7.303061 5.356287 8.208287 7.764264 8.336896 6.358647 7.783098 8.758676 9.733483 3.934177 8.308047 10.090624 10.530886 3.453197 7.943705 3.441224 9.120199 2.183367 8.450749 2.183054 9.558990 1.095184 9.249867 8.578891 10.310089 5.817446 8.739191 10.885470 11.605572 4.361555 7.515435 4.346484 9.596593 2.514128 8.430646 2.519338 10.324488 0.000000 10.095595 6.377059 8.044603 5.358447 8.838061 7.743106 8.972187 6.367681 10.125570 8.167954 8.265974 3.932405 10.447637 9.547044 9.496639 3.452653 7.421196 3.441117 9.916330 2.182826 7.972032 2.182444 9.236833 1.094978 10.976014 7.566307 7.216056 5.838891 11.510558 10.018820 10.223296 4.359937 6.510576 4.346092 10.929232 2.513992 7.579214 2.518388 9.809504 0.000000 C20H16N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:23,24,19,21,20,22,13,14,15,17,16,18,9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:40O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s5;s2s4s6;s5;s6;s3;s4;s9;s10s13;s11;s12;s11;s12;s15;s16;s17;s18;s19s21;s20s22;s9;s10;s3;s4;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2405499 0.1922234 0.1143227 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= 15576 NPrTT= 80752 LenC2= 13248 LenP2D= 41375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.50D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 264 264 264 264 264 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1029.92222313763 -1030.01190364904 -0.089680511414 -1030.10909633996 -0.097192690921 -1029.32391943191 0.785176908047 -1030.31834112587 -0.994421693953 -1030.35091367196 -0.032572546097 -1030.36792072828 -0.017007056322 -1030.37065123372 -0.002730505440 -1030.37081478445 -0.000163550725 -1030.37084742109 -0.000032636641 -1030.37088694011 -0.000039519020 -1030.37088723706 -0.000000296947 -1030.37088750697 -0.000000269915 -1030.37088781714 -0.000000310164 -1030.37088790549 -0.000000088357 -1030.37088790884 -0.000000003347 -1030.37088790913 -0.000000000289 -1030.37088790918 -0.000000000050 -1030.37088790916 0.000000000026 -1030.37088791 19 1.025189814389e+03 -6.085793834478e+03 2.186628920525e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680666. IVT= 244838 IEndB= 244838 NGot= 4160749568 MDV= 3471241975 LenX= 3471241975 LenY= 3471167550 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447790. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 7.32D+02 1.14D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.86D+02 2.44D+00. 120 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.39D-01 6.62D-02. 120 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 2.43D-04 1.34D-03. 96 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 7.54D-08 2.46D-05. 15 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 8.29D-12 1.85D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 2.30D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 594 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.981 -22.492 324.195 -29.862 -13.560 139.397 531.579 -59.489 586.163 -104.605 -38.064 288.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3136.800S 2017-06-14T07:43:35.000+02:00 -18.75605 -18.73939 -14.06298 -14.04514 -10.02613 -10.01196 -9.96899 -9.95343 -9.94685 -9.94227 -9.93456 -9.93144 -9.92844 -9.92473 -9.92395 -9.92105 -9.91636 -9.91462 -9.91118 -9.90840 -9.90678 -9.90269 -9.90094 -9.89631 -0.97042 -0.95342 -0.88166 -0.86564 -0.80504 -0.78291 -0.76864 -0.71981 -0.71102 -0.68953 -0.68466 -0.67596 -0.67268 -0.61460 -0.59481 -0.57758 -0.56696 -0.56508 -0.55115 -0.52996 -0.51836 -0.50932 -0.49314 -0.48136 -0.46022 -0.45062 -0.44061 -0.43259 -0.42301 -0.40744 -0.40385 -0.40035 -0.39448 -0.38867 -0.38710 -0.38598 -0.38200 -0.37332 -0.37034 -0.35816 -0.35000 -0.33997 -0.33502 -0.33057 -0.32466 -0.32071 -0.31633 -0.31550 -0.30118 -0.28515 -0.26915 -0.25344 -0.24880 -0.23862 -0.22393 -0.22027 -0.21170 -0.20744 -0.19452 -0.09356 -0.07456 -0.05112 -0.05000 -0.03534 -0.03416 -0.01446 0.00722 0.03685 0.05835 0.07552 0.08155 0.09162 0.09404 0.09894 0.10815 0.11858 0.12261 0.12453 0.12796 0.13395 0.13777 0.14349 0.14698 0.15366 0.15709 0.15849 0.16585 0.17434 0.18064 0.19017 0.19234 0.20512 0.21269 0.21690 0.22357 0.22713 0.23452 0.24410 0.24953 0.25827 0.25881 0.26550 0.27334 0.27697 0.28024 0.28371 0.28468 0.29120 0.29360 0.29890 0.31013 0.31491 0.31831 0.32400 0.33302 0.33483 0.33975 0.34091 0.34639 0.34870 0.35112 0.35558 0.35778 0.36363 0.36732 0.37445 0.37657 0.37995 0.38516 0.39027 0.39128 0.39250 0.39816 0.40102 0.40397 0.40894 0.41276 0.41568 0.42579 0.42981 0.43065 0.43218 0.44275 0.45259 0.45661 0.45948 0.46652 0.47552 0.48132 0.48525 0.49429 0.50322 0.50810 0.53028 0.55043 0.56495 0.57245 0.57468 0.58860 0.59412 0.60435 0.60554 0.61346 0.61508 0.62028 0.62781 0.64164 0.64710 0.65835 0.66507 0.68240 0.69630 0.69996 0.71098 0.71896 0.74701 0.76039 0.77069 0.79673 0.84018 0.85646 0.86615 0.87489 0.89068 0.90243 0.90692 0.91760 0.91876 0.92818 0.93262 0.94960 0.95598 0.97343 0.97696 0.98701 0.98804 1.00010 1.01598 1.03638 1.03809 1.05141 1.10308 1.11097 1.11995 1.13255 1.15092 1.15623 1.18307 1.18590 1.19322 1.20478 1.21591 1.26880 1.28631 1.29661 1.35392 1.35795 1.42212 1.44464 1.46330 1.50224 1.51065 1.68617 1.76836 22.25684 22.29989 22.33209 22.49108 22.53411 22.54515 22.54767 22.55642 22.55983 22.57207 22.59509 22.62107 22.63597 22.65897 22.66289 22.67973 22.68495 22.75855 22.76587 22.77428 31.48903 31.51709 41.54842 41.57411 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 O O 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 -0.259148 -0.211786 -0.456437 -0.465927 0.108171 0.172686 0.100286 0.040914 -0.355892 -0.385230 0.504103 0.480873 -0.227726 -0.229976 -0.345761 -0.340160 -0.447975 -0.441851 -0.215145 -0.216644 -0.199541 -0.196951 -0.254809 -0.250990 0.281415 0.256403 0.323026 0.321662 0.240071 0.238578 0.307984 0.310993 0.220575 0.221260 0.226121 0.231837 0.225413 0.229294 0.227872 0.232413 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 O O N N C C C C C C C C C C C C C C C C C C C C -0.259148 -0.211786 -0.133411 -0.144265 0.108171 0.172686 0.100286 0.040914 -0.074476 -0.128827 0.504103 0.480873 0.012345 0.008601 -0.037777 -0.029168 -0.227401 -0.220592 0.010976 0.015193 0.025872 0.032343 -0.026937 -0.018576 0.00000 1.80217825e+00 5.04591377e-01 -1.71298786e+00 2.81981395e+02 -2.24921993e+01 3.24195163e+02 -2.98618710e+01 -1.35595263e+01 1.39397056e+02 -4.1305 -3.0976 -0.0006 -0.0004 0.0007 6.7054 13.2612 21.4538 32.8206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1995 21.3397 32.7897 45.8943 59.1726 73.1197 81.4682 103.4296 132.3600 163.2944 185.8166 190.7948 215.9334 268.4807 289.6970 313.9725 330.1754 341.4354 378.2024 406.2806 407.7332 412.6939 487.1204 510.3741 512.8507 517.0534 572.1007 588.7248 614.1920 615.5854 636.5085 646.2800 671.8486 679.9154 695.6464 696.7265 698.0260 711.9320 769.6574 770.1543 773.9329 784.5066 811.9573 828.4321 843.2168 845.9756 858.5673 872.4396 899.1275 919.0523 921.5207 970.5383 973.1492 975.5816 984.5396 984.8476 1000.5459 1003.1745 1003.6689 1024.1103 1024.8854 1039.1315 1054.9443 1086.2205 1091.4509 1105.7577 1123.9039 1172.0509 1173.9182 1178.0351 1188.8282 1190.3796 1224.4076 1237.1879 1255.3555 1262.3883 1275.2532 1319.9090 1322.7446 1371.0588 1382.6890 1386.9250 1421.0903 1423.8638 1430.9076 1468.6799 1483.4942 1485.5782 1502.4405 1517.1758 1568.5685 1587.6048 1596.9723 1601.6942 1605.5181 1608.7070 1613.7683 1615.5253 3109.7516 3111.0626 3125.4073 3131.4577 3135.4796 3142.3550 3144.1836 3147.4753 3158.1300 3164.5387 3167.5714 3172.2969 3197.5319 3197.7674 3514.2228 3525.8418 6.0491 4.8063 4.0911 5.2198 5.0367 5.5570 5.7124 5.8230 5.5980 5.6900 5.6961 5.3799 5.4485 4.3523 4.9993 5.9029 7.1743 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