Gaussian 09 GINC-KIMIK2035 CBGUSER 000291932 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2001999999998 0 1 AuxInfo=1/0/N:7,9,8,15,13,19,20,22,23,12,16,14,11,17,10,21,18,4,5,6,1,2,3/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s17;s6;s19s21;s20s21;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31144.inp" -scrdir="/scratch/" chk=000291932.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000291932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 21 21 22 23 18 6 6 5 16 18 34 21 8 9 24 25 10 26 27 11 28 29 11 12 13 14 30 15 31 15 16 32 33 18 19 20 22 35 23 36 22 23 37 38 1.2037 1.2191 1.2191 1.3745 1.3055 1.4219 1.0271 1.4855 1.5502 1.5506 1.1019 1.1019 1.5023 1.1051 1.1051 1.5018 1.1048 1.1048 1.4179 1.3854 1.3879 1.4128 1.0918 1.4037 1.0869 1.4032 1.4772 1.0882 1.1011 1.5114 1.4 1.4 1.3963 1.0926 1.3963 1.0926 1.4024 1.4024 1.0964 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 18 2 2 3 8 8 8 9 9 24 7 7 7 10 10 26 7 7 7 11 11 28 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 4 4 14 18 18 19 1 1 5 17 17 22 17 17 23 6 6 22 19 19 21 20 20 21 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 18 34 34 3 21 21 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 12 12 10 13 13 14 30 30 15 31 31 15 16 16 14 32 32 14 33 33 19 20 20 5 17 17 22 35 35 23 36 36 22 23 23 21 37 37 21 38 38 119.029 118.103 121.75 120.1471 125.1533 117.4231 117.4232 107.3939 110.7066 110.7071 110.7163 110.7168 106.639 105.2272 111.4601 111.4601 111.2409 111.2413 106.316 105.1995 111.3657 111.3656 111.2872 111.2864 106.4368 111.0573 128.063 120.8797 111.122 128.3446 120.5334 118.6703 121.2377 120.0919 118.8516 121.0165 120.132 120.3092 121.3916 118.2993 120.7559 118.9444 120.2997 119.1793 125.7727 115.048 119.3853 119.3868 121.1832 125.2303 124.0489 110.7208 119.5932 120.3647 120.0378 119.5931 120.3661 120.0364 119.2057 119.2065 121.5876 119.0204 121.0035 119.9759 119.0205 121.0022 119.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 5 5 4 4 34 34 2 2 3 3 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 26 26 27 27 7 7 28 28 29 29 8 8 12 12 8 8 11 11 9 9 10 10 10 10 30 30 11 11 31 31 12 12 16 16 12 12 15 15 19 19 20 20 18 18 20 20 18 18 19 19 17 17 35 35 17 17 36 36 6 6 23 23 6 6 22 22 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 5 16 16 18 18 18 18 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 18 34 14 33 1 17 1 17 22 23 22 23 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 14 30 14 30 15 31 15 31 15 16 15 16 14 32 14 32 13 32 13 32 4 33 4 33 1 5 1 5 22 35 22 35 23 36 23 36 21 37 21 37 21 38 21 38 19 37 19 37 20 38 20 38 -179.9999 0.0004 179.9997 0.0 -0.0008 179.9994 179.999 -0.0008 -0.228 179.9384 -179.987 0.1794 0.0048 -120.6888 120.6989 -120.973 118.3334 -0.2789 120.9835 0.2899 -118.3224 -0.0049 -120.6854 120.6747 120.9667 0.2862 -118.3537 -120.9775 118.342 -0.2979 -0.0029 179.9974 120.8347 -59.1651 -120.8406 59.1596 0.0032 -179.9971 120.7354 -59.2649 -120.7284 59.2713 -0.0002 -179.9999 179.9995 -0.0002 -180.0 0.0007 0.0003 -179.9989 -179.9998 0.0 -0.0002 179.9996 -0.0002 179.9995 179.9991 -0.0012 0.0003 -180.0 -179.9995 0.0003 -0.0001 -179.9999 -179.9999 0.0004 0.0176 -179.9827 -179.9827 0.0171 -88.804 91.1958 88.7949 -91.2053 177.7873 -1.4532 0.2327 -179.0078 -177.7869 1.4535 -0.2324 179.008 0.1115 -179.7489 179.3545 -0.5059 -0.1121 179.7471 -179.355 0.5042 179.7075 -0.4307 -0.4629 179.3989 -179.7072 0.4321 0.4632 -179.3974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 10488 LenP2D= 33228. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.13D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 42 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00433 0.00547 0.01009 0.01058 0.01265 0.01381 0.01503 0.01559 0.01615 0.01625 0.01728 0.01741 0.01882 0.01996 0.02032 0.02050 0.02068 0.02098 0.02102 0.02111 0.02123 0.02140 0.02154 0.02157 0.02498 0.03114 0.03351 0.03907 0.04221 0.04920 0.05300 0.05859 0.05945 0.06940 0.07274 0.08191 0.08307 0.09208 0.09286 0.10936 0.14035 0.14410 0.15750 0.15830 0.15986 0.16001 0.16006 0.16014 0.16240 0.17689 0.19929 0.21483 0.22054 0.22095 0.22368 0.22996 0.23157 0.23465 0.23800 0.24476 0.24672 0.24960 0.25004 0.25157 0.25730 0.26650 0.26929 0.28827 0.29690 0.30505 0.30871 0.32148 0.33115 0.33126 0.33147 0.33201 0.33383 0.33535 0.33677 0.34084 0.34108 0.34228 0.34511 0.34580 0.34866 0.35060 0.35234 0.36337 0.38065 0.39667 0.41323 0.41753 0.41983 0.43224 0.43847 0.44290 0.44980 0.45719 0.46172 0.46516 0.46889 0.48364 0.52480 0.60907 0.69421 0.94079 0.95762 RFO step: Lambda=-7.24731011D-08. 1 2 0.00042255 0.00000014 0.00000067 0.00000067 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 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 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 2.38171 2.44051 2.43853 2.61887 2.49181 2.65249 1.94952 2.80807 2.94999 2.95129 2.08538 2.08973 2.87912 2.08678 2.09591 2.87630 2.09694 2.08785 2.69439 2.64800 2.66272 2.69855 2.06940 2.67071 2.07096 2.69010 2.76870 2.07417 2.09921 2.85570 2.68594 2.68264 2.66093 2.07088 2.65700 2.06768 2.66659 2.66968 2.06539 2.06537 2.04005 2.10076 2.10100 2.07865 2.16747 2.05750 2.05821 1.83232 1.96772 1.90819 1.96681 1.90716 1.88072 1.80176 1.97041 1.93251 1.97376 1.91995 1.86630 1.80079 1.93188 1.97029 1.92030 1.97571 1.86573 1.92167 2.25271 2.10871 1.92489 2.25835 2.09985 2.08106 2.13071 2.07140 2.07913 2.10774 2.09630 2.08820 2.11973 2.07525 2.10941 2.09071 2.08305 2.11682 2.13255 2.03381 2.15562 2.04182 2.08487 2.16210 2.12725 1.99365 2.10420 2.10760 2.07033 2.10664 2.06310 2.11339 2.07320 2.07807 2.13186 2.06956 2.12899 2.08459 2.06887 2.12812 2.08619 -3.07167 -0.01079 -3.12979 0.00906 0.07700 -3.08554 -2.98491 0.13574 -0.01006 -3.14047 3.13352 0.00311 -0.47775 -2.61497 1.57636 -2.62516 1.52082 -0.57104 1.56652 -0.57069 -2.66255 0.47740 -1.57630 2.61628 2.62539 0.57169 -1.51891 -1.56758 2.66191 0.57131 0.30304 -2.85386 2.43802 -0.71888 -1.75987 1.36642 -0.30254 2.85432 1.75927 -1.36705 -2.43780 0.71906 -0.00018 3.12774 -3.12794 -0.00002 -3.12913 0.01887 -0.00427 -3.13945 3.12860 -0.01945 0.00360 3.13874 0.00497 -3.13621 3.14036 -0.00081 -0.00286 3.13331 -3.13805 -0.00187 -0.00142 -3.13762 3.13976 0.00357 0.00418 -3.13482 -3.13700 0.00719 -2.66154 0.50054 0.43475 -2.68637 3.11659 0.02510 0.02136 -3.07013 -3.12522 0.00525 -0.02702 3.10346 0.00005 -3.13100 3.09259 -0.03846 0.01097 -3.13271 -3.11918 0.02032 3.13648 -0.01538 -0.01666 3.11467 3.14121 0.00165 0.01119 -3.12837 -0.00009 0.00004 0.00004 -0.00009 -0.00002 0.00005 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -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 0.00000 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 -0.00001 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 -0.00006 0.00009 0.00010 -0.00017 -0.00002 0.00009 0.00001 -0.00013 0.00003 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00002 -0.00008 0.00005 0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00001 0.00003 0.00003 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00007 0.00004 0.00001 -0.00006 -0.00009 0.00004 0.00005 0.00008 0.00012 -0.00019 0.00011 -0.00019 0.00005 -0.00001 -0.00008 0.00002 0.00006 0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00007 0.00015 -0.00001 0.00005 -0.00006 0.00001 0.00004 -0.00005 0.00000 -0.00001 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0.00006 0.00010 0.00008 0.00012 0.00009 0.00014 0.00011 0.00016 -0.00003 -0.00006 -0.00004 -0.00008 -0.00005 -0.00010 -0.00004 -0.00008 -0.00009 -0.00001 -0.00001 -0.00011 -0.00003 0.00008 0.00002 -0.00008 0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00006 0.00005 0.00006 -0.00007 0.00000 -0.00005 0.00000 0.00007 -0.00006 0.00000 0.00001 0.00006 -0.00005 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00008 0.00008 0.00006 -0.00011 -0.00005 0.00006 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00005 0.00001 -0.00009 0.00006 0.00001 0.00000 0.00000 0.00002 0.00006 -0.00006 -0.00002 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00007 0.00008 0.00001 0.00003 -0.00004 -0.00001 0.00007 -0.00006 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00001 0.00003 0.00010 -0.00014 0.00001 -0.00002 0.00002 0.00000 -0.00004 0.00004 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00006 0.00004 -0.00004 -0.00001 -0.00001 0.00035 -0.00037 0.00061 0.00018 0.00019 -0.00019 -0.00018 -0.00014 -0.00017 -0.00009 -0.00012 0.00018 0.00021 0.00022 0.00017 0.00020 0.00021 0.00024 0.00027 0.00028 -0.00013 -0.00014 -0.00010 -0.00012 -0.00013 -0.00009 -0.00015 -0.00017 -0.00013 -0.00018 -0.00024 -0.00027 -0.00033 -0.00026 -0.00032 0.00002 0.00027 0.00008 0.00034 0.00005 0.00031 0.00010 -0.00013 0.00015 -0.00008 0.00019 0.00000 0.00012 -0.00007 -0.00028 -0.00009 0.00000 0.00019 -0.00009 -0.00017 0.00009 0.00001 0.00003 0.00021 -0.00016 0.00002 0.00002 -0.00017 0.00009 -0.00009 0.00058 -0.00034 0.00051 -0.00042 0.00048 0.00047 0.00063 0.00062 0.00015 -0.00002 -0.00001 -0.00017 -0.00006 -0.00001 0.00009 0.00013 -0.00007 -0.00004 0.00009 0.00011 -0.00008 -0.00002 -0.00013 -0.00007 0.00005 0.00003 0.00008 0.00005 0.00002 -0.00003 0.00000 -0.00006 -0.00015 0.00008 0.00008 -0.00028 -0.00005 0.00018 0.00003 -0.00020 0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00014 0.00010 0.00011 -0.00011 0.00000 -0.00009 0.00000 0.00009 -0.00006 0.00001 0.00004 0.00009 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00015 0.00012 0.00007 -0.00017 -0.00014 0.00010 0.00004 0.00011 0.00011 -0.00020 0.00011 -0.00015 0.00000 0.00000 -0.00017 0.00008 0.00008 0.00003 -0.00001 0.00000 0.00003 -0.00008 -0.00009 0.00019 -0.00004 0.00008 -0.00008 0.00001 0.00006 -0.00007 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00008 0.00009 0.00001 0.00006 -0.00007 -0.00001 0.00007 -0.00006 0.00004 -0.00004 0.00000 0.00014 -0.00006 -0.00007 -0.00001 0.00006 -0.00005 0.00003 0.00006 -0.00008 0.00003 0.00002 -0.00005 0.00006 0.00004 -0.00009 0.00005 0.00000 -0.00005 0.00005 -0.00006 0.00000 0.00001 0.00028 -0.00034 0.00051 0.00004 0.00012 -0.00024 -0.00016 0.00026 0.00025 0.00017 0.00016 0.00045 0.00044 0.00051 0.00018 0.00017 0.00024 0.00024 0.00024 0.00031 -0.00033 -0.00024 -0.00015 -0.00006 0.00003 0.00012 -0.00009 0.00000 0.00009 -0.00041 -0.00060 -0.00057 -0.00077 -0.00052 -0.00071 0.00009 0.00047 0.00008 0.00046 0.00009 0.00047 0.00020 -0.00014 0.00038 0.00003 0.00026 0.00013 0.00004 -0.00008 -0.00047 -0.00038 -0.00006 0.00003 -0.00010 -0.00018 0.00002 -0.00006 0.00000 0.00011 -0.00009 0.00003 0.00008 -0.00003 0.00016 0.00005 0.00019 -0.00061 0.00011 -0.00070 0.00045 0.00037 0.00056 0.00048 0.00010 -0.00008 -0.00001 -0.00019 -0.00010 -0.00007 0.00001 0.00004 -0.00001 0.00005 0.00017 0.00023 0.00001 0.00012 -0.00002 0.00009 0.00002 -0.00004 0.00004 -0.00003 -0.00003 -0.00013 -0.00004 -0.00014 2.38157 2.44059 2.43861 2.61860 2.49176 2.65266 1.94955 2.80786 2.95005 2.95128 2.08537 2.08975 2.87913 2.08681 2.09586 2.87629 2.09694 2.08786 2.69424 2.64810 2.66283 2.69844 2.06940 2.67062 2.07096 2.69019 2.76865 2.07417 2.09925 2.85579 2.68595 2.68264 2.66095 2.07087 2.65701 2.06768 2.66659 2.66967 2.06539 2.06535 2.04019 2.10088 2.10107 2.07848 2.16733 2.05761 2.05825 1.83243 1.96783 1.90799 1.96692 1.90702 1.88072 1.80175 1.97025 1.93259 1.97384 1.91998 1.86629 1.80079 1.93191 1.97020 1.92021 1.97589 1.86569 1.92174 2.25262 2.10872 1.92495 2.25827 2.09986 2.08105 2.13067 2.07145 2.07912 2.10766 2.09639 2.08821 2.11979 2.07518 2.10940 2.09078 2.08300 2.11686 2.13251 2.03381 2.15576 2.04176 2.08480 2.16208 2.12731 1.99360 2.10423 2.10765 2.07025 2.10667 2.06312 2.11334 2.07326 2.07810 2.13177 2.06962 2.12898 2.08453 2.06893 2.12806 2.08620 -3.07166 -0.01050 -3.13013 0.00957 0.07704 -3.08542 -2.98515 0.13558 -0.00981 -3.14023 3.13369 0.00327 -0.47731 -2.61452 1.57688 -2.62498 1.52099 -0.57079 1.56676 -0.57046 -2.66224 0.47707 -1.57654 2.61613 2.62533 0.57172 -1.51879 -1.56767 2.66191 0.57140 0.30263 -2.85446 2.43744 -0.71964 -1.76038 1.36571 -0.30246 2.85479 1.75935 -1.36659 -2.43772 0.71953 0.00002 3.12759 -3.12757 0.00001 -3.12887 0.01900 -0.00423 -3.13954 3.12812 -0.01983 0.00354 3.13877 0.00487 -3.13639 3.14039 -0.00087 -0.00286 3.13342 -3.13813 -0.00184 -0.00134 -3.13765 3.13992 0.00361 0.00437 -3.13543 -3.13689 0.00650 -2.66109 0.50091 0.43531 -2.68588 3.11669 0.02502 0.02135 -3.07032 -3.12532 0.00518 -0.02700 3.10350 0.00004 -3.13095 3.09276 -0.03823 0.01099 -3.13259 -3.11920 0.02041 3.13650 -0.01542 -0.01662 3.11464 3.14118 0.00152 0.01115 -3.12851 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000014 0.001744 0.000423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.612055e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 16 17 17 17 19 19 20 20 21 21 22 23 18 6 6 5 16 18 34 21 8 9 24 25 10 26 27 11 28 29 11 12 13 14 30 15 31 15 16 32 33 18 19 20 22 35 23 36 22 23 37 38 1.2603 1.2915 1.2904 1.3858 1.3186 1.4036 1.0316 1.486 1.5611 1.5618 1.1035 1.1058 1.5236 1.1043 1.1091 1.5221 1.1097 1.1048 1.4258 1.4013 1.409 1.428 1.0951 1.4133 1.0959 1.4235 1.4651 1.0976 1.1109 1.5112 1.4213 1.4196 1.4081 1.0959 1.406 1.0942 1.4111 1.4127 1.093 1.0929 -DE/DX = -0.0001|-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 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 5 4 4 18 2 2 3 8 8 8 9 9 24 7 7 7 10 10 26 7 7 7 11 11 28 8 8 11 9 9 10 10 10 14 11 11 15 12 12 15 13 13 14 4 4 14 18 18 19 1 1 5 17 17 22 17 17 23 6 6 22 19 19 21 20 20 21 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 16 18 34 34 3 21 21 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 12 12 10 13 13 14 30 30 15 31 31 15 16 16 14 32 32 14 33 33 19 20 20 5 17 17 22 35 35 23 36 36 22 23 23 21 37 37 21 38 38 116.8861 120.3649 120.3783 119.0978 124.1869 117.8863 117.9267 104.9844 112.7423 109.331 112.6899 109.2723 107.7571 103.233 112.8965 110.7247 113.088 110.0051 106.931 103.1778 110.6883 112.8891 110.0251 113.1996 106.8987 110.1034 129.0707 120.8203 110.2882 129.3937 120.3125 119.2359 122.0809 118.6823 119.1253 120.7643 120.1093 119.645 121.4518 118.9032 120.8602 119.7889 119.3502 121.2851 122.186 116.5287 123.5078 116.9876 119.4544 123.879 121.8823 114.2275 120.5619 120.7563 118.6211 120.7016 118.207 121.0883 118.7857 119.0644 122.1466 118.5773 121.982 119.4379 118.5377 121.9322 119.5299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 5 5 4 4 34 34 2 2 3 3 9 9 9 24 24 24 25 25 25 8 8 8 24 24 24 25 25 25 7 7 26 26 27 27 7 7 28 28 29 29 8 8 12 12 8 8 11 11 9 9 10 10 10 10 30 30 11 11 31 31 12 12 16 16 12 12 15 15 19 19 20 20 18 18 20 20 18 18 19 19 17 17 35 35 17 17 36 36 6 6 23 23 6 6 22 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 5 16 16 18 18 18 18 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 18 34 14 33 1 17 1 17 22 23 22 23 10 26 27 10 26 27 10 26 27 11 28 29 11 28 29 11 28 29 11 12 11 12 11 12 10 13 10 13 10 13 9 13 9 13 14 30 14 30 15 31 15 31 15 16 15 16 14 32 14 32 13 32 13 32 4 33 4 33 1 5 1 5 22 35 22 35 23 36 23 36 21 37 21 37 21 38 21 38 19 37 19 37 20 38 20 -175.9937 -0.618 -179.3238 0.5189 4.4117 -176.7883 -171.0227 7.7773 -0.5765 -179.9359 179.5375 0.1781 -27.3733 -149.8266 90.319 -150.4103 87.1364 -32.718 89.755 -32.6982 -152.5526 27.3529 -90.3155 149.902 150.4236 32.7552 -87.0273 -89.8156 152.516 32.7335 17.3629 -163.5139 139.688 -41.1887 -100.833 78.2903 -17.3345 163.5406 100.7986 -78.3263 -139.6758 41.1993 -0.0105 179.2061 -179.2179 -0.0013 -179.2861 1.0814 -0.2448 -179.8774 179.2554 -1.1145 0.2062 179.8364 0.2845 -179.6914 179.9296 -0.0463 -0.1641 179.5255 -179.7968 -0.1072 -0.0812 -179.7721 179.8953 0.2044 0.2393 -179.6119 -179.7367 0.412 -152.4947 28.6786 24.9092 -153.9175 178.5673 1.438 1.2241 -175.9052 -179.0621 0.301 -1.5479 177.8151 0.0027 -179.3932 177.1925 -2.2034 0.6286 -179.4909 -178.716 1.1645 179.7069 -0.8814 -0.9544 178.4573 179.9781 0.0946 0.6411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13247 0.85919 0.98029 0.82530 1.30018 1.08108 1.02172 0.38896 0.23198 0.32361 1.13260 0.85893 0.98252 0.90692 1.27087 1.08368 0.99511 0.37360 0.35011 0.22676 1.13260 0.85893 0.98253 0.90689 1.27649 1.01709 1.05608 0.37693 0.31109 0.26247 1.15984 0.83013 0.89895 0.76267 0.84424 1.11698 0.92482 -0.05627 0.19776 0.25082 1.15926 0.83104 0.83875 0.71952 0.90834 1.02409 1.14617 0.10540 0.23093 0.43276 1.15950 0.83052 0.90153 0.55794 1.03101 0.98219 0.97021 0.19665 0.24474 0.08589 1.17429 0.81425 0.72410 0.61795 0.87714 0.86763 0.91699 0.12221 0.11599 0.21992 1.17423 0.81419 0.72336 0.64591 0.85658 0.90805 0.92528 0.10722 0.17291 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AuxInfo=1/0/N:7,9,8,15,13,19,20,22,23,12,16,14,11,17,10,21,18,4,5,6,1,2,3/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s17;s6;s19s21;s20s21;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.367042 0.000000 7.026421 2.281637 0.000000 2.812051 8.452854 8.748021 0.000000 2.351803 7.075228 7.398626 1.385848 0.000000 6.512586 1.291463 1.290415 7.928612 6.553172 0.000000 8.531746 15.110945 15.312190 6.662193 8.046328 14.568327 0.000000 7.106656 13.835773 13.974215 5.430717 6.805245 13.255303 1.561070 0.000000 8.816193 14.881433 15.304261 6.559672 7.915539 14.460322 1.561758 2.477247 0.000000 6.405504 12.721705 13.014126 4.295354 5.678719 12.220073 2.418071 1.523564 2.419632 0.000000 7.530747 13.385249 13.849869 5.123862 6.455409 12.984209 2.416532 2.418158 1.522073 1.425808 0.000000 5.088930 11.332204 11.615134 2.896439 4.281258 10.819390 3.781988 2.641204 3.749517 1.401261 2.458399 0.000000 7.562953 12.759989 13.401309 4.891691 6.089363 12.464268 3.789461 3.753150 2.650348 2.458929 1.409049 2.854940 0.000000 5.118403 10.563884 11.055828 2.427313 3.676128 10.167799 4.784631 3.906015 4.335982 2.440772 2.829307 1.428011 2.467340 0.000000 6.470238 11.358072 12.031390 3.699374 4.790000 11.077712 4.774762 4.324610 3.897854 2.816557 2.433366 2.465087 1.413278 1.423539 0.000000 4.121123 9.106218 9.626748 1.318609 2.304792 8.719144 6.177830 5.160993 5.800605 3.793457 4.293973 2.523729 3.793336 1.465135 2.487816 0.000000 2.425705 5.025959 5.028331 3.747165 2.448408 4.291799 10.309902 8.975848 10.302968 7.995410 8.869914 6.596599 8.537329 6.118995 7.225756 4.748314 0.000000 1.260347 6.519645 6.492220 2.420210 1.403637 5.800988 8.836514 7.484969 8.903186 6.555879 7.508299 5.166671 7.306980 4.846207 6.073098 3.596779 1.511173 0.000000 3.683793 4.178556 4.804174 4.295210 2.937437 3.779828 10.941135 9.662818 10.747376 8.552377 9.268766 7.162414 8.756497 6.461106 7.385812 5.023794 1.421339 2.583666 0.000000 2.871974 4.803857 4.183384 4.882658 3.688867 3.781108 11.231932 9.868622 11.362087 9.006917 9.969869 7.627887 9.726530 7.286448 8.449074 5.970626 1.419594 2.499182 2.453529 0.000000 5.058494 2.381413 2.381042 6.465176 5.098047 1.485964 13.091892 11.772724 13.011823 10.751860 11.546011 9.350737 11.075391 8.740837 9.703831 7.304547 2.805846 4.315210 2.423815 2.422938 0.000000 4.852055 2.771161 3.649833 5.694641 4.326051 2.493732 12.346137 11.070093 12.133645 9.955826 10.646749 8.566638 10.083077 7.831318 8.695900 6.382397 2.457287 3.865564 1.408105 2.835595 1.411100 0.000000 4.263388 3.654420 2.778232 6.151012 4.869391 2.498706 12.604211 11.249705 12.682871 10.349614 11.264312 8.960192 10.939298 8.527413 9.618970 7.154390 2.455672 3.808034 2.836717 1.406026 1.412734 2.471530 0.000000 9.335373 16.014657 16.197656 7.588187 8.972340 15.463911 1.103534 2.233084 2.233046 3.364446 3.362581 4.714250 4.721969 5.773240 5.763245 7.157229 11.192511 9.707541 11.837072 12.095955 13.983816 13.245027 13.476657 0.000000 8.697851 15.334946 15.440449 6.907395 8.266955 14.745940 1.105837 2.191508 2.191350 2.907737 2.906181 4.141608 4.148368 5.096790 5.087426 6.441505 10.499041 9.028612 11.199597 11.348213 13.272893 12.592824 12.723437 1.784662 0.000000 6.750391 13.752920 13.711801 5.439974 6.767925 13.080826 2.235564 1.104274 3.420244 2.204582 3.299264 2.935387 4.553441 4.302280 4.944556 5.388380 8.790400 7.280457 9.619690 9.550121 11.595211 11.013802 10.950790 2.794746 2.427237 0.000000 7.264818 13.963887 14.139323 5.720765 7.061596 13.404957 2.211890 1.109106 2.987754 2.169686 3.021622 3.093906 4.299355 4.358026 4.829770 5.536384 9.154276 7.679453 9.803950 10.064873 11.929669 11.204190 11.433731 2.449610 3.076814 1.778451 0.000000 9.323178 15.253314 15.772506 7.050526 8.388780 14.885939 2.212441 2.987685 1.109650 3.023380 2.169042 4.296324 3.103637 4.841689 4.351063 6.281008 10.765539 9.387738 11.130523 11.877543 13.447809 12.509790 13.181682 2.449153 3.076794 4.037873 3.106573 0.000000 9.595526 15.506921 15.954808 7.261459 8.587142 15.105684 2.236522 3.420891 1.104844 3.301724 2.205066 4.552253 2.946916 4.957381 4.297679 6.405147 10.999606 9.629083 11.417996 12.057414 13.672209 12.785991 13.361385 2.794245 2.427161 4.230594 4.038380 1.778974 0.000000 4.247396 10.906718 11.024394 2.569950 3.903747 10.302912 4.336711 2.954236 4.608092 2.189227 3.463364 1.095079 3.949738 2.177039 3.448807 2.733415 6.021677 4.532996 6.746977 6.943049 8.819566 8.149780 8.312320 5.175169 4.653841 2.907575 3.263863 5.132350 5.461110 0.000000 8.574347 13.426868 14.177606 5.848445 6.969917 13.203087 4.328339 4.600484 2.945019 3.457176 2.183153 3.950838 1.095905 3.458693 2.179977 4.666831 9.404803 8.242571 9.523849 10.624039 11.851529 10.807494 11.792415 5.165990 4.645216 5.452679 5.124650 3.255964 2.899963 5.045590 0.000000 6.807354 10.967346 11.797975 4.005266 4.848390 10.789142 5.808109 5.421038 4.814837 3.914104 3.429309 3.456556 2.177932 2.182402 1.097601 2.689493 7.195870 6.218111 7.172874 8.467054 9.481383 8.401347 9.534871 6.789275 6.081984 6.029957 5.907110 5.207627 5.077436 4.348366 2.508340 0.000000 4.738196 8.711350 9.439448 2.129134 2.554250 8.453703 6.966314 6.085988 6.395204 4.639063 4.874216 3.495417 4.072907 2.198748 2.661335 1.110853 4.821070 3.954716 4.817442 6.111253 7.115102 6.080492 7.153683 7.964767 7.214225 6.389618 6.476814 6.840859 6.887565 3.829728 4.750892 2.387157 0.000000 3.251452 6.601836 7.176348 2.104966 1.031643 6.226453 8.612157 7.470264 8.317590 6.221704 6.813912 4.860624 6.240325 3.984653 4.859855 2.520170 2.574479 2.107810 2.594594 3.897898 4.846285 3.902962 4.871651 9.572594 8.828262 7.523205 7.758574 8.773906 8.914504 4.669492 7.008306 4.682716 2.295971 0.000000 4.017971 4.821978 5.765809 3.929368 2.692484 4.650513 10.452526 9.225593 10.133365 8.038111 8.645870 6.682402 8.048384 5.862772 6.674511 4.446011 2.194123 2.834056 1.095860 3.452301 3.412328 2.159164 3.931521 11.345252 10.776417 9.302636 9.337493 10.451671 10.797154 6.395830 8.763093 6.395613 4.121871 2.154996 0.000000 2.540716 5.785767 4.862962 4.953101 3.965642 4.677099 10.938604 9.558441 11.212891 8.827904 9.885985 7.493449 9.780139 7.334886 8.579557 6.136750 2.163516 2.650267 3.434132 1.094172 3.427026 3.929178 2.182405 11.774031 10.999008 9.128097 9.775631 11.775816 11.917864 6.710964 10.728499 8.718663 6.442258 4.393297 4.343753 0.000000 5.821306 2.421534 3.967906 6.356193 5.025612 2.686826 12.947770 11.713578 12.623589 10.535788 11.125795 9.170558 10.461725 8.328366 9.066947 6.888710 3.459616 4.771153 2.192622 3.927991 2.168353 1.092959 3.450052 13.848371 13.235455 11.739784 11.824116 12.945919 13.254410 8.843728 11.110927 8.667101 6.449657 4.453477 2.512432 5.021613 0.000000 4.948433 3.977483 2.434560 7.060970 5.830639 2.695834 13.375154 12.009149 13.535196 11.179932 12.143199 9.806407 11.871838 9.449015 10.573003 8.107844 3.457268 4.688896 3.929265 2.190209 2.170805 3.450526 1.092944 14.233907 13.450341 11.635167 12.203744 14.065235 14.212023 9.104411 12.743565 10.520972 8.151518 5.890997 5.023804 2.549175 4.333348 0.000000 1.1007222 0.0647282 0.0616191 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= 238 238 238 238 238 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 73681 LenC2= 10404 LenP2D= 32911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1044.76551388173 -1044.81752768326 -0.052013801529 -1042.36345011683 2.454077566436 -1045.05192557476 -2.688475457930 -1045.20048887226 -0.148563297506 -1045.26136750156 -0.060878629303 -1045.27852302346 -0.017155521899 -1045.28004229807 -0.001519274609 -1045.28010622972 -0.000063931644 -1045.28023060438 -0.000124374664 -1045.28025479471 -0.000024190328 -1045.28029133769 -0.000036542980 -1045.28031906652 -0.000027728829 -1045.28032153003 -0.000002463510 -1045.28023846690 0.000083063125 -1045.28023844309 0.000000023816 -1045.28023868083 -0.000000237743 -1045.28023876954 -0.000000088708 -1045.28023878849 -0.000000018952 -1045.28023879024 -0.000000001754 -1045.28023879070 -0.000000000461 -1045.28023879071 -0.000000000006 -1045.28023879075 -0.000000000040 -1045.28023879 23 1.041598657424e+03 -5.718746446584e+03 1.991382024884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.15455757e+00 1.12310166e+00 5.37645482e-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 8 8 8 7 7 7 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 -0.025805117 -0.064366563 -0.029503835 0.042763758 -0.027169699 0.082682732 0.041397004 0.045532179 -0.074967480 0.000691191 -0.003115892 -0.001451269 0.002640295 -0.010306641 -0.004759393 -0.070058390 -0.015208353 -0.006378857 -0.008286969 -0.005443118 -0.002391117 0.001233837 -0.009101499 -0.004233566 -0.008573079 0.003683782 0.001732825 -0.006848825 0.001338951 0.000668689 -0.003671632 -0.008797963 -0.003986611 0.006179102 -0.005457677 -0.002561391 0.002642264 0.009073022 0.004139573 0.020380070 0.000932477 0.000228651 -0.004407826 0.007733475 0.003606544 -0.017994295 -0.001122386 -0.000361889 -0.014720819 -0.003008809 -0.001226820 0.021234912 0.069348475 0.031818553 -0.000503853 -0.003751129 0.007078275 -0.000599637 0.002915135 -0.007446796 -0.007746169 -0.001969464 -0.000818480 0.010037481 -0.002772010 0.011343439 0.009853239 0.006889132 -0.009657751 -0.000918330 -0.000849073 0.000400160 -0.000916862 -0.000285371 -0.000907927 0.000868150 -0.000730955 -0.000759760 0.000881217 -0.001053960 -0.000085416 -0.000970394 0.001023098 0.001212696 -0.000987572 0.001573172 0.000004492 0.003031788 -0.000002618 -0.000025305 -0.003630380 0.004453766 0.002079873 0.004220387 0.004606632 0.002093049 0.006516943 0.003073105 0.001373582 0.003408643 0.002287372 0.001021542 -0.000858892 -0.000540650 0.000779243 -0.000869991 0.000236614 -0.000904241 0.000170527 0.001196762 -0.002135273 0.000218224 -0.000843317 0.002299257 0.082682732 0.018411530 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1045.30803165911 -1045.30805380474 -0.000022145626 -1045.30805352427 0.000000280475 -1045.30805379860 -0.000000274332 -1045.30805389517 -0.000000096570 -1045.30805393250 -0.000000037332 -1045.30805393547 -0.000000002967 -1045.30805393579 -0.000000000326 -1045.30805393582 -0.000000000027 -1045.30805393581 0.000000000015 -1045.30805394 10 1.040400183848e+03 -5.680663423807e+03 1.973039394549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 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 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 -18.808966 -18.808687 -18.754898 -14.219411 -14.083080 -14.054743 -10.025074 -9.989463 -9.960206 -9.959098 -9.953851 -9.953003 -9.949855 -9.943968 -9.928824 -9.919358 -9.919329 -9.916276 -9.914798 -9.909420 -9.907807 -9.904426 -9.903619 -1.118097 -0.981520 -0.962960 -0.935051 -0.832447 -0.809507 -0.794308 -0.758251 -0.743942 -0.720839 -0.696024 -0.676268 -0.661275 -0.636124 -0.603557 -0.592296 -0.576723 -0.561458 -0.551576 -0.528622 -0.527014 -0.509200 -0.493267 -0.480762 -0.477025 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H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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 1.13255 0.85914 0.97890 0.85668 1.30833 1.03600 1.02285 0.42813 0.29796 0.29566 1.13277 0.85882 0.99180 0.93061 1.33193 1.01876 0.93405 0.43117 0.34874 0.22633 1.13277 0.85881 0.99224 0.93107 1.18414 1.05693 1.04293 0.34970 0.36841 0.28385 1.15990 0.83009 0.90144 0.78554 0.82825 1.05015 0.98373 -0.04720 0.21988 0.22888 1.15922 0.83103 0.83480 0.73168 0.91226 1.06712 1.10342 0.12515 0.29279 0.35171 1.15967 0.83046 0.89532 0.64532 1.00275 0.96009 0.94468 0.17509 0.28595 0.07356 1.17433 0.81426 0.72502 0.63008 0.87839 0.88735 0.88032 0.13780 0.17366 0.14441 1.17426 0.81421 0.72244 0.65888 0.85225 0.90176 0.92026 0.11647 0.16083 0.23019 1.17427 0.81420 0.72250 0.65601 0.87823 0.90703 0.88767 0.13399 0.21783 0.15464 1.17441 0.81382 0.75590 0.42264 0.93065 0.84026 0.81066 -0.16816 0.01353 0.09578 1.17443 0.81387 0.75896 0.41854 0.89965 0.85794 0.81531 -0.06816 -0.02224 0.05503 1.17434 0.81392 0.74662 0.61820 0.93568 0.86372 0.82295 0.15713 0.21827 0.21397 1.17436 0.81406 0.74797 0.56318 0.92015 0.87183 0.83055 0.10925 0.18594 0.20994 1.17436 0.81400 0.75823 0.39719 0.89400 0.87446 0.84031 -0.12426 -0.12014 0.01068 1.17439 0.81406 0.75137 0.56136 0.92350 0.86267 0.82138 0.11200 0.17440 0.20667 1.17438 0.81404 0.76706 0.52751 0.92390 0.85063 0.82207 0.07993 0.21748 0.21991 1.17440 0.81389 0.75872 0.47950 0.90658 0.77625 0.90815 -0.05281 0.18079 -0.22963 1.17449 0.81406 0.78896 0.22382 0.89657 0.80204 0.80268 0.10982 0.10138 0.11288 1.17437 0.81404 0.74986 0.57239 0.92528 0.77451 0.91561 0.11443 0.22271 0.07419 1.17440 0.81400 0.75505 0.58168 0.91267 0.76049 0.93438 0.03231 0.20123 0.16712 1.17442 0.81400 0.77153 0.35689 0.77765 0.84468 0.94417 -0.06892 0.17615 -0.18042 1.17438 0.81404 0.75543 0.56079 0.91759 0.76368 0.93315 0.08857 0.20705 0.15018 1.17438 0.81404 0.75609 0.56665 0.94625 0.75665 0.91114 0.11905 0.19637 0.11027 0.51505 0.26436 0.51444 0.25869 0.51249 0.25287 0.51012 0.26026 0.50951 0.26145 0.51247 0.25681 0.51054 0.19730 0.51582 0.24133 0.51556 0.26224 0.51360 0.28089 0.49367 0.21717 0.51478 0.24470 0.50770 0.20714 0.50602 0.20457 0.50572 0.20293 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 O O O N N N 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 -0.216203 -0.204963 -0.200846 0.059332 -0.409179 0.027103 -0.445623 -0.551552 -0.546364 0.310513 0.296672 -0.564801 -0.427229 0.481176 -0.401788 -0.396901 0.284141 0.173302 -0.337395 -0.333312 0.389849 -0.364849 -0.350889 0.220591 0.226870 0.234642 0.229614 0.229042 0.230716 0.292158 0.242849 0.222200 0.205510 0.289166 0.240518 0.285161 0.289418 0.291347 0.00000 -2.56495391e+00 9.70395415e-01 9.42720728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5195 2.4665 2.3962 7.3708 -157.5510 -132.5944 -130.8278 -2.7396 -4.3261 2.4964 -17.2266 7.7300 9.4966 -2.7396 -4.3261 2.4964 -660.8400 2.3203 6.0420 -6.6829 -63.0055 -30.6249 15.7959 5.5391 16.3643 -18.5323 -22995.7434 -658.6151 -811.1257 -462.5570 -100.9058 -119.1367 -244.4173 153.0663 -236.0483 -3336.2708 -3438.9938 -243.0560 -39.9365 26.6502 -81.7840 0 -1045.3080539 5.296E-9 3.116E-5 -12.8075533,5.7470653,7.060488,-2.0368587,-3.2163311,1.8560421 C01 [X(C17H15N3O3)] -2.5649539 0.9703954 0.9427207 @ 0.000019051 0.000057293 0.000066866 0.000032626 0.000009230 0.000029858 0.000037690 -0.000004936 -0.000018327 0.000074178 0.000043476 0.000024706 -0.000143771 0.000000065 -0.000000538 -0.000113337 -0.000003983 -0.000012299 -0.000014700 -0.000020441 0.000032017 0.000019478 -0.000012307 -0.000002482 0.000003193 0.000019498 -0.000010119 -0.000055516 0.000030579 0.000028096 0.000012368 -0.000050846 -0.000051441 0.000050145 0.000025426 0.000017856 0.000050786 0.000028097 0.000027339 0.000018168 -0.000042250 -0.000047957 -0.000050426 0.000018879 0.000015901 -0.000012282 -0.000044391 0.000019459 0.000002206 0.000008047 0.000027908 0.000005258 -0.000077737 -0.000112486 0.000005030 -0.000012115 -0.000008312 0.000003923 -0.000002046 -0.000002606 0.000066042 0.000009687 0.000011369 -0.000010578 0.000004104 -0.000009146 -0.000007895 0.000002700 0.000010804 -0.000004667 0.000001399 -0.000008319 0.000011644 0.000004790 -0.000001175 -0.000007894 -0.000001721 -0.000012041 0.000001405 0.000009104 -0.000007900 0.000002606 -0.000002328 0.000001979 -0.000012249 -0.000007624 -0.000001105 -0.000003561 -0.000003151 -0.000003025 -0.000009467 -0.000004862 -0.000002974 0.000007673 -0.000003609 0.000001061 0.000003402 0.000014945 -0.000007980 0.000012053 -0.000001327 0.000002450 0.000008173 0.000003276 0.000002784 -0.000000295 0.000002473 0.000001719 0.000003996 -0.000002188 -0.000001834 -0.000004457 0.000004795 -0.000000108 294.2001999999998 AuxInfo=1/0/N:7,9,8,15,13,19,20,22,23,12,16,14,11,17,10,21,18,4,5,6,1,2,3/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s17;s6;s19s21;s20s21;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000291932 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2001999999998 0 1 AuxInfo=1/0/N:7,9,8,15,13,19,20,22,23,12,16,14,11,17,10,21,18,4,5,6,1,2,3/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s17;s6;s19s21;s20s21;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-510.inp" -scrdir="/scratch/" chk=000291932-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 000291932 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000128 0.000043 0.093616 0.027829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.167305e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1621.9157754819 260 612 260 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.2001999999998 AuxInfo=1/0/N:7,9,8,15,13,19,20,22,23,12,16,14,11,17,10,21,18,4,5,6,1,2,3/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s17;s6;s19s21;s20s21;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.367043 0.000000 7.026422 2.281637 0.000000 2.812051 8.452853 8.748021 0.000000 2.351802 7.075228 7.398627 1.385848 0.000000 6.512586 1.291462 1.290416 7.928611 6.553171 0.000000 8.531746 15.110945 15.312190 6.662193 8.046328 14.568326 0.000000 7.106656 13.835773 13.974215 5.430718 6.805245 13.255303 1.561070 0.000000 8.816193 14.881433 15.304261 6.559672 7.915539 14.460321 1.561757 2.477247 0.000000 6.405504 12.721705 13.014126 4.295354 5.678719 12.220072 2.418072 1.523565 2.419632 0.000000 7.530747 13.385250 13.849870 5.123863 6.455409 12.984208 2.416531 2.418157 1.522072 1.425808 0.000000 5.088930 11.332204 11.615134 2.896439 4.281258 10.819389 3.781988 2.641205 3.749517 1.401261 2.458399 0.000000 7.562953 12.759990 13.401309 4.891691 6.089363 12.464268 3.789461 3.753150 2.650348 2.458929 1.409050 2.854940 0.000000 5.118403 10.563884 11.055829 2.427314 3.676128 10.167799 4.784631 3.906015 4.335981 2.440771 2.829307 1.428011 2.467340 0.000000 6.470238 11.358072 12.031390 3.699374 4.790000 11.077711 4.774762 4.324610 3.897854 2.816556 2.433366 2.465087 1.413279 1.423539 0.000000 4.121123 9.106219 9.626748 1.318609 2.304793 8.719145 6.177829 5.160993 5.800605 3.793456 4.293973 2.523728 3.793336 1.465134 2.487816 0.000000 2.425706 5.025959 5.028332 3.747165 2.448408 4.291799 10.309902 8.975848 10.302968 7.995410 8.869914 6.596599 8.537329 6.118995 7.225756 4.748314 0.000000 1.260347 6.519645 6.492220 2.420210 1.403637 5.800987 8.836514 7.484970 8.903186 6.555880 7.508299 5.166671 7.306980 4.846208 6.073098 3.596780 1.511173 0.000000 3.683793 4.178557 4.804175 4.295210 2.937437 3.779827 10.941135 9.662818 10.747376 8.552377 9.268766 7.162414 8.756498 6.461107 7.385811 5.023795 1.421338 2.583666 0.000000 2.871975 4.803857 4.183384 4.882658 3.688866 3.781107 11.231931 9.868623 11.362087 9.006917 9.969869 7.627887 9.726530 7.286448 8.449074 5.970627 1.419594 2.499182 2.453529 0.000000 5.058495 2.381413 2.381042 6.465176 5.098047 1.485964 13.091892 11.772724 13.011823 10.751860 11.546012 9.350737 11.075391 8.740838 9.703831 7.304548 2.805846 4.315210 2.423815 2.422938 0.000000 4.852056 2.771161 3.649833 5.694640 4.326051 2.493732 12.346138 11.070094 12.133645 9.955826 10.646749 8.566638 10.083078 7.831319 8.695899 6.382398 2.457287 3.865565 1.408105 2.835596 1.411100 0.000000 4.263388 3.654420 2.778233 6.151011 4.869390 2.498706 12.604211 11.249705 12.682871 10.349613 11.264312 8.960191 10.939298 8.527412 9.618970 7.154390 2.455671 3.808033 2.836717 1.406026 1.412735 2.471531 0.000000 9.335373 16.014658 16.197656 7.588187 8.972340 15.463911 1.103534 2.233084 2.233046 3.364446 3.362580 4.714250 4.721969 5.773239 5.763245 7.157228 11.192511 9.707541 11.837071 12.095955 13.983817 13.245027 13.476656 0.000000 8.697852 15.334946 15.440450 6.907396 8.266955 14.745940 1.105836 2.191507 2.191349 2.907738 2.906181 4.141609 4.148368 5.096790 5.087427 6.441505 10.499042 9.028612 11.199597 11.348213 13.272894 12.592825 12.723437 1.784661 0.000000 6.750391 13.752921 13.711802 5.439975 6.767926 13.080826 2.235564 1.104274 3.420243 2.204583 3.299264 2.935388 4.553442 4.302280 4.944557 5.388380 8.790401 7.280458 9.619690 9.550121 11.595212 11.013804 10.950790 2.794746 2.427237 0.000000 7.264818 13.963888 14.139324 5.720766 7.061596 13.404957 2.211890 1.109107 2.987754 2.169687 3.021623 3.093906 4.299355 4.358027 4.829771 5.536384 9.154277 7.679453 9.803950 10.064873 11.929670 11.204191 11.433731 2.449610 3.076814 1.778451 0.000000 9.323178 15.253315 15.772507 7.050527 8.388781 14.885939 2.212442 2.987686 1.109651 3.023381 2.169043 4.296325 3.103637 4.841689 4.351064 6.281008 10.765540 9.387738 11.130524 11.877543 13.447809 12.509791 13.181682 2.449153 3.076794 4.037874 3.106573 0.000000 9.595526 15.506921 15.954808 7.261459 8.587142 15.105684 2.236521 3.420890 1.104844 3.301723 2.205065 4.552253 2.946916 4.957381 4.297679 6.405146 10.999606 9.629084 11.417996 12.057414 13.672209 12.785991 13.361384 2.794244 2.427161 4.230594 4.038380 1.778974 0.000000 4.247397 10.906719 11.024395 2.569951 3.903747 10.302912 4.336711 2.954236 4.608091 2.189227 3.463364 1.095079 3.949738 2.177038 3.448806 2.733415 6.021677 4.532997 6.746977 6.943050 8.819567 8.149781 8.312320 5.175169 4.653840 2.907576 3.263863 5.132350 5.461110 0.000000 8.574347 13.426869 14.177607 5.848446 6.969918 13.203087 4.328339 4.600484 2.945019 3.457176 2.183153 3.950839 1.095906 3.458693 2.179978 4.666832 9.404803 8.242572 9.523850 10.624039 11.851529 10.807495 11.792415 5.165990 4.645216 5.452680 5.124650 3.255964 2.899963 5.045591 0.000000 6.807354 10.967346 11.797975 4.005266 4.848390 10.789141 5.808109 5.421038 4.814837 3.914103 3.429309 3.456556 2.177932 2.182401 1.097601 2.689493 7.195870 6.218111 7.172874 8.467054 9.481383 8.401347 9.534870 6.789275 6.081983 6.029958 5.907111 5.207627 5.077436 4.348365 2.508340 0.000000 4.738196 8.711351 9.439449 2.129134 2.554251 8.453703 6.966313 6.085988 6.395204 4.639062 4.874216 3.495417 4.072907 2.198748 2.661335 1.110853 4.821071 3.954717 4.817442 6.111253 7.115102 6.080492 7.153683 7.964767 7.214225 6.389618 6.476815 6.840859 6.887565 3.829728 4.750892 2.387156 0.000000 3.251453 6.601836 7.176348 2.104965 1.031643 6.226452 8.612157 7.470264 8.317590 6.221704 6.813912 4.860624 6.240326 3.984654 4.859855 2.520171 2.574479 2.107811 2.594593 3.897898 4.846285 3.902962 4.871651 9.572594 8.828262 7.523206 7.758575 8.773907 8.914504 4.669493 7.008307 4.682716 2.295972 0.000000 4.017971 4.821978 5.765809 3.929368 2.692484 4.650512 10.452526 9.225594 10.133365 8.038111 8.645870 6.682402 8.048385 5.862773 6.674511 4.446012 2.194123 2.834056 1.095860 3.452301 3.412328 2.159164 3.931520 11.345252 10.776417 9.302637 9.337493 10.451672 10.797154 6.395830 8.763094 6.395613 4.121872 2.154997 0.000000 2.540715 5.785768 4.862963 4.953101 3.965641 4.677099 10.938604 9.558441 11.212891 8.827904 9.885984 7.493449 9.780138 7.334886 8.579556 6.136750 2.163516 2.650266 3.434132 1.094172 3.427027 3.929178 2.182404 11.774031 10.999008 9.128097 9.775631 11.775816 11.917864 6.710964 10.728499 8.718662 6.442258 4.393296 4.343753 0.000000 5.821306 2.421534 3.967906 6.356193 5.025611 2.686825 12.947770 11.713578 12.623589 10.535787 11.125795 9.170558 10.461725 8.328366 9.066947 6.888711 3.459615 4.771153 2.192622 3.927991 2.168353 1.092958 3.450053 13.848371 13.235455 11.739784 11.824117 12.945919 13.254409 8.843728 11.110927 8.667101 6.449657 4.453477 2.512432 5.021613 0.000000 4.948432 3.977483 2.434560 7.060970 5.830638 2.695834 13.375154 12.009149 13.535195 11.179931 12.143199 9.806406 11.871838 9.449015 10.573003 8.107844 3.457267 4.688895 3.929264 2.190209 2.170805 3.450526 1.092944 14.233906 13.450341 11.635167 12.203744 14.065235 14.212022 9.104410 12.743565 10.520971 8.151517 5.890996 5.023803 2.549175 4.333348 0.000000 C17H15N3O3 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 0 294.2001999999998 AuxInfo=1/0/N:7,9,8,15,13,19,20,22,23,12,16,14,11,17,10,21,18,4,5,6,1,2,3/E:(6,7)(8,9)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,21.1,22.1,23.1/rA:38O1O1O1N2NNCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s8;s9s10;s10;s11;s12;s13s14;s4s14;;s1s5s17;s17;s17;s6;s19s21;s20s21;s7;s7;s8;s8;s9;s9;s12;s13;s15;s16;s5;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1007221 0.0647282 0.0616191 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= 14196 NPrTT= 73681 LenC2= 10404 LenP2D= 32911. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.83D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 234 234 234 234 234 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1044.77694707112 -1044.82669503834 -0.049747967220 -1042.62157913350 2.205115904840 -1045.05267572514 -2.431096591641 -1045.21255713641 -0.159881411272 -1044.85299625501 0.359560881400 -1045.25890829740 -0.405912042391 -1045.29865767019 -0.039749372791 -1045.30546599290 -0.006808322705 -1045.30779662082 -0.002330627924 -1045.30788799653 -0.000091375708 -1045.30790084537 -0.000012848843 -1045.30801499104 -0.000114145666 -1045.30799071871 0.000024272333 -1045.30801621561 -0.000025496904 -1045.30801743698 -0.000001221370 -1045.30801776094 -0.000000323955 -1045.30801779178 -0.000000030842 -1045.30801780122 -0.000000009438 -1045.30801780242 -0.000000001207 -1045.30801780255 -0.000000000124 -1045.30801780258 -0.000000000036 -1045.30801780 22 1.040400433003e+03 -5.680664012778e+03 1.973039786491e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540557. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.45D-14 1.00D-09 XBig12= 1.75D+03 2.46D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 6.27D+02 6.43D+00. 114 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 1.68D+00 1.28D-01. 114 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 1.38D-03 3.47D-03. 92 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 2.47D-07 4.08D-05. 19 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 3.85D-11 9.74D-07. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 6.31D-15 6.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 570 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 517.989 -15.244 216.069 -4.054 4.872 104.320 843.965 -75.086 544.761 -11.418 31.118 182.302 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2949.900S 2018-04-10T16:09:56.000+02:00 -18.80896 -18.80868 -18.75489 -14.21940 -14.08308 -14.05474 -10.02507 -9.98945 -9.96020 -9.95909 -9.95384 -9.95299 -9.94984 -9.94396 -9.92883 -9.91936 -9.91933 -9.91628 -9.91480 -9.90942 -9.90781 -9.90443 -9.90361 -1.11809 -0.98152 -0.96296 -0.93505 -0.83244 -0.80950 -0.79431 -0.75825 -0.74394 -0.72083 -0.69602 -0.67627 -0.66127 -0.63612 -0.60355 -0.59229 -0.57672 -0.56146 -0.55157 -0.52862 -0.52701 -0.50920 -0.49326 -0.48076 -0.47702 -0.46360 -0.45605 -0.43553 -0.43269 -0.42933 -0.41672 -0.41218 -0.40938 -0.40840 -0.39185 -0.38104 -0.37301 -0.36962 -0.36491 -0.36336 -0.34826 -0.34178 -0.32820 -0.32036 -0.31702 -0.30805 -0.30053 -0.29543 -0.27852 -0.27104 -0.26759 -0.26485 -0.25349 -0.24905 -0.24665 -0.22835 -0.22213 -0.20333 -0.14993 -0.09970 -0.07959 -0.07256 -0.04448 -0.01360 -0.00064 0.02622 0.04983 0.06871 0.07497 0.07981 0.09061 0.09128 0.09201 0.09678 0.11290 0.11930 0.12671 0.13175 0.13339 0.13774 0.13980 0.14294 0.15040 0.15330 0.16104 0.17141 0.17461 0.18529 0.18645 0.19616 0.19916 0.20702 0.21375 0.22312 0.22456 0.23312 0.23621 0.23886 0.25072 0.25298 0.25819 0.26525 0.27128 0.27266 0.27977 0.29139 0.29648 0.30211 0.30789 0.30950 0.31260 0.32106 0.32498 0.33223 0.33509 0.34159 0.34487 0.34648 0.35539 0.35946 0.36201 0.36693 0.37152 0.37535 0.38126 0.38552 0.38907 0.39780 0.40035 0.40600 0.41186 0.41624 0.41885 0.42525 0.43229 0.44024 0.45534 0.46071 0.46395 0.46662 0.47449 0.49243 0.50058 0.50657 0.51760 0.52617 0.53427 0.53952 0.54547 0.55730 0.56981 0.57528 0.58522 0.59480 0.59905 0.62070 0.62611 0.63368 0.63962 0.66381 0.66942 0.67696 0.68237 0.69418 0.70784 0.71624 0.72975 0.74470 0.75263 0.76487 0.78455 0.81024 0.83046 0.84796 0.86861 0.88120 0.88897 0.89646 0.90219 0.92839 0.94105 0.94504 0.95565 0.95817 0.97729 1.00862 1.01250 1.01847 1.02831 1.04554 1.06296 1.07047 1.08137 1.09111 1.10755 1.12044 1.14710 1.15719 1.17122 1.18757 1.21937 1.22499 1.29029 1.31826 1.32488 1.36076 1.38128 1.42716 1.43099 1.44448 1.52794 1.53796 1.67139 1.73451 22.23169 22.29401 22.46956 22.50800 22.53569 22.54254 22.54600 22.57923 22.61124 22.61648 22.63426 22.67325 22.67953 22.68084 22.73635 22.73933 22.79494 31.33274 31.41604 31.52349 41.44011 41.53726 41.54613 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 O O O N N N 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 -0.216144 -0.204990 -0.200867 0.059337 -0.409190 0.027011 -0.445519 -0.551597 -0.546424 0.310563 0.296664 -0.564827 -0.427106 0.481173 -0.401822 -0.396799 0.284108 0.173199 -0.337408 -0.333342 0.390201 -0.364916 -0.351008 0.220569 0.226848 0.234632 0.229605 0.229042 0.230702 0.292193 0.242809 0.222189 0.205459 0.289175 0.240502 0.285185 0.289437 0.291354 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 O O O N N N C C C C C C C C C C C C C C C C C -0.216144 -0.204990 -0.200867 0.059337 -0.120015 0.027011 0.001899 -0.087360 -0.086680 0.310563 0.296664 -0.272634 -0.184296 0.481173 -0.179633 -0.191340 0.284108 0.173199 -0.096906 -0.048157 0.390201 -0.075479 -0.059655 0.00000 -2.56276033e+00 1.34188273e+00 -2.01208691e-01 5.17988601e+02 -1.52441884e+01 2.16069392e+02 -4.05434996e+00 4.87169826e+00 1.04319829e+02 -4.9898 -2.5962 -0.0009 -0.0004 0.0009 5.3483 15.9195 25.0105 29.5665 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.8057 24.9572 29.5601 53.4553 65.7971 76.4230 85.3983 121.6369 150.3281 171.3807 193.0428 201.4119 214.8557 239.1995 260.5046 295.0368 311.6880 357.0875 363.8081 408.8901 420.2350 431.1695 455.1291 483.5648 496.5033 518.6678 550.7471 563.8677 610.6144 617.2262 621.8407 631.7762 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