Gaussian 09 GINC-KIMIK2021 CBGUSER 000146824 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.19229999999976 0 1 AuxInfo=1/0/N:15,17,21,12,20,16,19,24,9,8,18,11,14,22,10,13,23,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,23.1/rA:38OOO1O1ON2N2C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s6s8;s7s10;s8;s7;s6s13;s9;s11;s12s16;s13;s14;s18;s19s20;s1s3;s2s4s18;s5s22;s9;s12;s15;s15;s15;s16;s17;s19;s20;s21;s24;s24;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30925.inp" -scrdir="/scratch/" chk=000146824.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146824 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 16 16 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 22 24 24 9 22 23 37 22 23 24 38 10 14 11 13 9 10 12 15 25 11 16 17 26 14 18 19 27 28 29 17 30 31 20 23 21 32 21 33 34 24 35 36 1.4306 1.3658 1.3597 0.981 1.2235 1.2328 1.4136 0.9725 1.3424 1.3425 1.3425 1.3423 1.4966 1.3934 1.3936 1.5298 1.0967 1.3987 1.3934 1.3868 1.0861 1.3986 1.3935 1.3934 1.0953 1.0948 1.0959 1.3935 1.0882 1.0856 1.3936 1.4587 1.3936 1.0881 1.3867 1.0864 1.0858 1.5061 1.093 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 23 24 10 11 9 9 10 1 1 1 8 8 15 6 6 8 7 7 10 8 8 17 7 7 14 6 6 13 9 9 9 27 27 28 11 11 17 12 12 16 13 13 20 14 14 21 18 18 21 19 19 20 1 1 3 2 2 4 5 5 5 22 22 35 1 2 5 6 7 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 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 24 24 24 22 37 38 14 13 10 12 12 8 15 25 15 25 25 8 11 11 10 16 16 17 26 26 14 18 18 13 19 19 27 28 29 28 29 29 17 30 30 16 31 31 20 23 23 21 32 32 21 33 33 20 34 34 3 24 24 4 18 18 22 35 36 35 36 36 115.5097 111.871 107.5668 119.3574 119.3497 120.4221 118.2746 121.3033 109.7991 108.8093 107.1348 112.5681 112.2379 106.0594 120.4702 120.3193 119.2105 120.3233 120.4757 119.201 119.4893 121.5409 118.9652 120.3332 120.4672 119.1996 120.3171 120.4724 119.2105 112.1371 111.5064 109.8615 108.687 105.9745 108.463 121.3192 119.8577 118.8231 119.4766 120.3437 120.1794 121.3132 120.6411 118.0456 121.3116 119.8541 118.8342 119.4811 122.1197 118.393 119.484 120.1496 120.3661 126.0373 108.9966 124.9661 122.423 112.3113 125.2656 108.8442 108.39 109.1747 109.5328 110.3269 110.5278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 9 9 37 37 38 38 38 14 14 10 10 13 13 11 11 10 10 10 12 12 12 9 9 12 12 9 9 10 10 1 1 1 8 8 8 25 25 25 6 6 8 8 7 7 10 10 8 8 26 26 7 7 18 18 7 7 14 14 6 6 13 13 11 11 30 30 13 13 23 23 13 13 20 20 14 14 32 32 18 18 33 33 1 1 1 3 3 3 1 1 1 1 1 2 2 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 9 9 9 22 22 23 23 24 24 24 10 10 14 14 11 11 13 13 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 24 8 15 25 3 24 4 18 22 35 36 8 11 13 19 10 16 14 18 1 15 25 1 15 25 6 11 6 11 17 26 17 26 27 28 29 27 28 29 27 28 29 7 16 7 16 17 30 17 30 16 31 16 31 6 19 6 19 20 23 20 23 21 32 21 32 12 31 12 31 21 33 21 33 2 4 2 4 20 34 20 34 19 34 19 34 5 35 36 5 35 36 60.0004 -176.3904 -62.1338 -0.0058 -179.9657 -0.0408 -179.9807 66.407 -174.5307 -54.0765 179.9963 -0.0044 0.0021 -179.9933 -0.0021 -179.9971 -0.0002 -179.9927 -116.9315 121.6884 2.1127 63.0846 -58.2955 -177.8711 0.0105 -179.9888 179.9938 -0.0055 179.988 -0.8054 0.0044 179.211 -55.8691 -178.0153 61.7025 66.0732 -56.073 -176.3552 -170.8257 67.0281 -53.2541 0.0045 179.9995 -179.9963 -0.0012 -179.9959 0.0457 0.009 -179.9493 0.0034 179.8106 -179.2238 0.5835 0.0002 179.9957 179.9928 -0.0117 -179.993 -0.0226 0.0144 179.9848 179.9991 0.0657 0.0036 -179.9298 -0.0101 -179.8177 179.9486 0.1411 -0.0087 179.0754 -179.9799 -0.8958 149.9632 -29.9747 -30.0655 149.9966 0.0022 -179.7844 179.9362 0.1497 0.0003 179.7864 -179.1179 0.6682 178.9008 60.5556 -61.3287 -1.0597 -119.4049 118.7109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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= 14878 NPrTT= 77574 LenC2= 12676 LenP2D= 40339. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.08D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00194 0.00351 0.00424 0.00724 0.01308 0.01683 0.01908 0.02036 0.02136 0.02172 0.02175 0.02176 0.02183 0.02186 0.02206 0.02209 0.02211 0.02218 0.02221 0.02224 0.02226 0.02227 0.02236 0.02283 0.02309 0.02466 0.04284 0.04925 0.05526 0.05773 0.05865 0.06328 0.06704 0.07440 0.08436 0.11483 0.14067 0.14425 0.15709 0.15934 0.15990 0.15998 0.16000 0.16004 0.16012 0.16032 0.16152 0.16251 0.18024 0.19612 0.20414 0.22039 0.22111 0.22835 0.23435 0.23698 0.24072 0.24517 0.24847 0.24919 0.24988 0.25004 0.25022 0.25171 0.25340 0.25877 0.27585 0.30120 0.31614 0.32993 0.33950 0.34159 0.34200 0.34214 0.34376 0.34434 0.35023 0.35075 0.35208 0.35269 0.35311 0.35316 0.36334 0.38677 0.39113 0.39340 0.41341 0.42859 0.43138 0.45119 0.45538 0.46596 0.46712 0.46756 0.46901 0.47182 0.47498 0.48474 0.51347 0.52100 0.52669 0.52907 0.54919 0.56448 0.56674 0.87922 0.90489 RFO step: Lambda=-3.97324787D-08. 1 2 0.00131355 0.00000071 0.00000055 0.00000004 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 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 2.84921 2.61225 2.67535 1.88071 2.37125 2.35874 2.73959 1.88388 2.58774 2.58905 2.58840 2.58373 2.87685 2.73023 2.63307 2.89831 2.08525 2.76511 2.71244 2.71839 2.06910 2.77082 2.74199 2.71265 2.08521 2.08483 2.08496 2.62779 2.06679 2.06949 2.64481 2.82359 2.62779 2.06783 2.70883 2.06618 2.06847 2.88405 2.09447 2.09217 2.04390 1.88608 1.87846 2.04907 2.04937 2.06655 2.14313 2.07316 1.91116 1.84570 1.88657 1.97682 1.90763 1.93311 2.08392 2.11033 2.08882 2.12395 2.07512 2.08411 2.12059 2.07930 2.08327 2.11038 2.10454 2.06766 2.12191 2.06793 2.09326 1.93796 1.90277 1.92583 1.90001 1.90089 1.89574 2.08692 2.05494 2.14128 2.11258 2.07606 2.09453 2.08278 2.11832 2.08132 2.09472 2.05311 2.13536 2.12345 2.06963 2.09002 2.10364 2.10017 2.07933 2.18736 1.95014 2.14566 2.11455 1.93161 2.23646 1.93827 1.92425 1.92114 1.89701 1.90027 1.88172 1.53071 -2.61689 -0.54594 0.00910 -3.13925 -0.01581 3.09255 -0.03263 2.07108 -2.13836 3.12459 -0.03316 -0.00454 3.12335 0.00719 -3.13816 -0.04483 3.13479 -2.73224 1.49570 -0.66866 0.43815 -1.61709 2.50173 -0.00837 -3.13401 3.10560 -0.02004 3.12155 -0.02871 0.00886 -3.14140 -1.06784 3.12214 1.04159 1.02518 -1.06802 3.13461 -3.10762 1.08236 -0.99819 0.03376 -3.10406 -3.12404 0.02133 3.13414 0.00168 -0.01112 3.13961 0.00141 3.13731 -3.13149 0.00440 0.04587 -3.08182 -3.13296 0.02253 3.05967 -0.12428 -0.04481 3.05443 -3.11935 0.01978 0.00878 -3.13528 -0.00020 -3.13603 3.13179 -0.00405 0.03701 -3.11875 -3.06313 0.06430 2.68536 -0.49240 -0.49856 2.60687 -0.01804 3.13468 3.12613 -0.00434 -0.00513 3.12546 -3.13240 -0.00180 -3.11835 1.04510 -1.00033 0.01668 -2.10306 2.13470 -0.00003 0.00010 0.00004 0.00000 -0.00008 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -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 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 -0.00008 0.00007 -0.00005 0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 -0.00016 0.00020 -0.00003 -0.00007 0.00010 0.00004 0.00017 -0.00013 -0.00014 0.00008 -0.00004 -0.00112 -0.00104 -0.00114 -0.00017 0.00009 -0.00002 0.00008 -0.00200 -0.00203 -0.00205 0.00010 0.00003 -0.00009 0.00005 -0.00002 0.00003 -0.00004 -0.00005 -0.00102 -0.00110 -0.00095 -0.00116 -0.00124 -0.00109 -0.00005 0.00002 0.00008 0.00015 0.00004 0.00009 -0.00010 -0.00005 -0.00013 -0.00023 -0.00024 -0.00001 -0.00011 -0.00012 -0.00012 -0.00022 -0.00023 0.00003 -0.00003 -0.00005 -0.00010 -0.00006 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00006 -0.00003 0.00010 -0.00004 0.00011 -0.00003 -0.00002 0.00007 -0.00003 0.00006 -0.00005 -0.00016 0.00008 -0.00003 0.00006 0.00003 0.00004 0.00001 0.00004 0.00000 -0.00005 -0.00010 0.00016 0.00027 0.00025 0.00036 -0.00007 -0.00014 0.00004 -0.00002 0.00001 0.00007 0.00006 0.00012 0.00077 0.00062 0.00070 0.00102 0.00087 0.00095 2.84906 2.61258 2.67551 1.88070 2.37111 2.35872 2.73949 1.88382 2.58771 2.58907 2.58839 2.58374 2.87682 2.73027 2.63303 2.89838 2.08526 2.76508 2.71245 2.71844 2.06910 2.77076 2.74201 2.71263 2.08521 2.08482 2.08496 2.62777 2.06679 2.06949 2.64480 2.82356 2.62780 2.06783 2.70883 2.06618 2.06847 2.88400 2.09453 2.09213 2.04379 1.88599 1.87862 2.04905 2.04936 2.06653 2.14319 2.07313 1.91125 1.84571 1.88660 1.97685 1.90758 1.93300 2.08390 2.11033 2.08884 2.12396 2.07509 2.08413 2.12061 2.07932 2.08323 2.11038 2.10452 2.06768 2.12192 2.06791 2.09327 1.93796 1.90278 1.92575 1.90007 1.90084 1.89578 2.08690 2.05495 2.14130 2.11259 2.07603 2.09455 2.08276 2.11835 2.08131 2.09470 2.05315 2.13533 2.12344 2.06964 2.09002 2.10365 2.10015 2.07934 2.18732 1.94999 2.14586 2.11452 1.93154 2.23656 1.93832 1.92442 1.92101 1.89688 1.90036 1.88168 1.52959 -2.61793 -0.54707 0.00893 -3.13916 -0.01583 3.09263 -0.03463 2.06906 -2.14041 3.12469 -0.03314 -0.00462 3.12340 0.00717 -3.13813 -0.04487 3.13474 -2.73326 1.49460 -0.66961 0.43700 -1.61833 2.50064 -0.00843 -3.13399 3.10568 -0.01989 3.12158 -0.02862 0.00876 -3.14145 -1.06797 3.12191 1.04135 1.02517 -1.06813 3.13450 -3.10774 1.08214 -0.99842 0.03379 -3.10408 -3.12408 0.02123 3.13408 0.00165 -0.01113 3.13963 0.00141 3.13733 -3.13155 0.00437 0.04597 -3.08187 -3.13286 0.02249 3.05965 -0.12421 -0.04484 3.05449 -3.11940 0.01962 0.00886 -3.13531 -0.00014 -3.13600 3.13182 -0.00404 0.03705 -3.11875 -3.06318 0.06420 2.68552 -0.49214 -0.49831 2.60723 -0.01811 3.13454 3.12617 -0.00436 -0.00512 3.12554 -3.13235 -0.00168 -3.11757 1.04572 -0.99963 0.01770 -2.10219 2.13564 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000011 0.006560 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.380619e-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 1 2 2 3 4 5 5 6 6 7 7 8 8 8 9 9 10 11 12 12 13 13 14 15 15 15 16 16 17 18 18 19 19 20 20 21 22 24 24 9 22 23 37 22 23 24 38 10 14 11 13 9 10 12 15 25 11 16 17 26 14 18 19 27 28 29 17 30 31 20 23 21 32 21 33 34 24 35 36 1.5077 1.3823 1.4157 0.9952 1.2548 1.2482 1.4497 0.9969 1.3694 1.3701 1.3697 1.3672 1.5224 1.4448 1.3934 1.5337 1.1035 1.4632 1.4354 1.4385 1.0949 1.4663 1.451 1.4355 1.1034 1.1032 1.1033 1.3906 1.0937 1.0951 1.3996 1.4942 1.3906 1.0942 1.4334 1.0934 1.0946 1.5262 1.1083 1.1071 -DE/DX = 0.0|-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 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 9 23 24 10 11 9 9 10 1 1 1 8 8 15 6 6 8 7 7 10 8 8 17 7 7 14 6 6 13 9 9 9 27 27 28 11 11 17 12 12 16 13 13 20 14 14 21 18 18 21 19 19 20 1 1 3 2 2 4 5 5 5 22 22 35 1 2 5 6 7 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 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 24 24 24 22 37 38 14 13 10 12 12 8 15 25 15 25 25 8 11 11 10 16 16 17 26 26 14 18 18 13 19 19 27 28 29 28 29 29 17 30 30 16 31 31 20 23 23 21 32 32 21 33 33 20 34 34 3 24 24 4 18 18 22 35 36 35 36 36 117.107 108.0643 107.6277 117.4028 117.4204 118.4044 122.7922 118.7834 109.5016 105.7511 108.0923 113.2637 109.299 110.7589 119.3998 120.913 119.6808 121.6935 118.8956 119.4106 121.5007 119.1349 119.3625 120.9156 120.5814 118.4682 121.5765 118.4837 119.9351 111.0367 109.0204 110.3419 108.8623 108.9131 108.6181 119.5719 117.7393 122.6866 121.0418 118.9497 120.0077 119.3346 121.3706 119.2509 120.0186 117.6343 122.3469 121.6645 118.5813 119.7493 120.5296 120.3306 119.1368 125.3263 111.735 122.9375 121.1548 110.673 128.14 111.0548 110.2515 110.0732 108.6909 108.8776 107.8146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 9 9 37 37 38 38 38 14 14 10 10 13 13 11 11 10 10 10 12 12 12 9 9 12 12 9 9 10 10 1 1 1 8 8 8 25 25 25 6 6 8 8 7 7 10 10 8 8 26 26 7 7 18 18 7 7 14 14 6 6 13 13 11 11 30 30 13 13 23 23 13 13 20 20 14 14 32 32 18 18 33 33 1 1 1 3 3 1 1 1 1 1 2 2 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 9 9 9 22 22 23 23 24 24 24 10 10 14 14 11 11 13 13 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 21 21 21 21 24 24 24 24 24 8 15 25 3 24 4 18 22 35 36 8 11 13 19 10 16 14 18 1 15 25 1 15 25 6 11 6 11 17 26 17 26 27 28 29 27 28 29 27 28 29 7 16 7 16 17 30 17 30 16 31 16 31 6 19 6 19 20 23 20 23 21 32 21 32 12 31 12 31 21 33 21 33 2 4 2 4 20 34 20 34 19 34 19 34 5 35 36 5 35 87.7031 -149.937 -31.2799 0.5214 -179.8656 -0.9056 177.19 -1.8694 118.6643 -122.5192 179.0257 -1.9001 -0.26 178.955 0.4118 -179.8035 -2.5687 179.6103 -156.5458 85.6974 -38.3115 25.1043 -92.6525 143.3386 -0.4797 -179.5655 177.9376 -1.1482 178.8515 -1.6452 0.5076 -179.9891 -61.1829 178.8855 59.6787 58.7385 -61.1931 179.6001 -178.0535 62.0149 -57.1919 1.9343 -177.8493 -178.9941 1.2223 179.5729 0.0965 -0.6374 179.8862 0.081 179.7544 -179.4212 0.2522 2.6283 -176.5755 -179.5056 1.2907 175.3062 -7.1208 -2.5673 175.0057 -178.7254 1.1335 0.5028 -179.6383 -0.0113 -179.6813 179.4381 -0.2319 2.1204 -178.6911 -175.5046 3.6839 153.8596 -28.2126 -28.5654 149.3624 -1.0337 179.6037 179.1142 -0.2484 -0.2942 179.076 -179.4734 -0.1032 -178.6681 59.8796 -57.3147 0.9557 -120.4966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.19229999999976 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5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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0.25092 0.51349 0.25229 0.51412 0.21117 0.51927 0.23744 0.51547 0.21666 0.51487 0.20807 0.51872 0.23415 0.51339 0.23214 0.51683 0.25849 0.47681 0.13974 0.49614 0.15224 -0.8906 1.2753 -3.9878 4.2804 -113.9972 -119.5423 -147.4091 8.6801 5.9021 -1.9937 12.9856 7.4405 -20.4262 8.6801 5.9021 -1.9937 119.7139 20.3490 -36.6645 -13.8360 10.5386 -13.7905 24.5630 -2.1107 4.6432 9.5665 -6690.2206 -1785.5698 -1347.7460 -128.7986 251.3176 19.0414 -30.0829 124.9718 -24.2438 -1407.0616 -1682.9743 -542.1151 -37.4941 -83.6608 66.8875 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.19229999999976 AuxInfo=1/0/N:15,17,21,12,20,16,19,24,9,8,18,11,14,22,10,13,23,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,23.1/rA:38OOO1O1ON2N2C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s6s8;s7s10;s8;s7;s6s13;s9;s11;s12s16;s13;s14;s18;s19s20;s1s3;s2s4s18;s5s22;s9;s12;s15;s15;s15;s16;s17;s19;s20;s21;s24;s24;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.174645 0.000000 2.343377 9.953855 0.000000 8.986637 2.321797 8.646035 0.000000 3.674354 12.535348 2.745768 11.024247 0.000000 4.266589 6.123956 4.416339 5.457141 7.071138 0.000000 6.194357 4.223478 6.254703 2.923106 8.672683 2.886632 0.000000 2.474544 7.844637 3.401530 6.637420 5.540586 2.430016 3.776121 0.000000 1.507737 8.847739 2.813017 7.856140 4.919464 2.844947 5.023449 1.522363 0.000000 3.782726 6.422306 4.180248 5.331792 6.622766 1.369372 2.474495 1.444774 2.549020 0.000000 4.956424 5.586094 5.247099 4.201827 7.537981 2.464748 1.369722 2.514364 3.896934 1.463232 0.000000 2.847316 8.421617 3.953158 6.955696 5.543300 3.687680 4.210333 1.393361 2.560605 2.442832 2.840771 0.000000 6.471240 3.714097 6.368311 3.078623 8.980641 2.476046 1.367249 4.211892 5.147891 2.768301 2.338883 5.001773 0.000000 5.623973 4.874048 5.541587 4.504530 8.246901 1.370066 2.465610 3.669473 4.214718 2.340771 2.752233 4.783469 1.466253 0.000000 2.425085 9.270335 4.187390 8.565855 6.015757 3.420145 5.690438 2.552307 1.533721 3.355316 4.656718 3.438081 5.712138 4.692179 0.000000 5.133155 6.452891 5.613395 4.774730 7.512565 3.758412 2.415876 2.883621 4.405570 2.502809 1.435364 2.462923 3.654363 4.186675 5.191810 0.000000 4.267262 7.812366 5.059025 6.148867 6.601681 4.209971 3.680929 2.470904 3.885710 2.840953 2.442135 1.438511 4.780995 4.993640 4.693733 1.390565 0.000000 7.887250 2.393842 7.644507 2.468642 10.284527 3.772857 2.448146 5.661465 6.544995 4.217194 3.682831 6.430241 1.451001 2.506705 7.041766 4.863948 6.098594 0.000000 6.468394 5.038297 6.247810 5.230121 8.989168 2.411125 3.762972 4.841137 5.047678 3.653195 4.186737 6.070188 2.512193 1.435472 5.336819 5.621230 6.399271 2.874545 0.000000 8.451183 2.752351 8.123813 3.635092 10.840886 4.206572 3.709258 6.423287 7.050294 5.007532 4.798110 7.378723 2.460487 2.836976 7.423482 6.092684 7.239999 1.399571 2.452262 0.000000 7.832165 4.172690 7.508616 4.884407 10.253914 3.681400 4.229469 6.085659 6.412731 4.788169 5.006447 7.230661 2.863631 2.447755 6.683073 6.415162 7.373827 2.473838 1.390568 1.433449 0.000000 1.382343 10.545183 1.254814 9.226208 2.453707 4.782091 6.628101 3.229904 2.466475 4.361426 5.457963 3.548364 6.874452 6.052217 3.655108 5.633590 4.820135 8.240291 6.845502 8.786145 8.171499 0.000000 8.937903 1.415736 8.665403 1.248194 11.196942 5.040108 2.930055 6.603996 7.675422 5.199498 4.297809 7.136653 2.568121 3.890630 8.237550 5.164257 6.520160 1.494181 4.365837 2.497009 3.829649 9.255754 0.000000 2.408854 11.977490 2.446691 10.545665 1.449729 6.286227 7.978287 4.522967 3.815379 5.764519 6.751703 4.495121 8.329148 7.563288 4.768491 6.702983 5.694325 9.705761 8.371149 10.294165 9.696147 1.526174 10.660269 0.000000 2.127028 8.620046 2.446873 7.730038 4.905087 2.536314 5.056020 2.155369 1.103465 2.692545 4.118800 3.375242 4.935382 3.827531 2.183950 4.876973 4.578181 6.247467 4.456300 6.596147 5.831931 2.561255 7.471174 4.041636 0.000000 2.487192 9.515871 3.929607 8.028643 5.003826 4.575498 5.304828 2.150780 2.770067 3.437382 3.935440 1.094920 6.076073 5.763260 3.537849 3.442839 2.193802 7.511682 6.985166 8.425630 8.201986 3.219636 8.230642 3.848255 3.703102 0.000000 2.682745 9.703992 4.799399 8.917630 6.304967 4.145254 6.004437 2.815709 2.187442 3.786012 4.880988 3.275907 6.226405 5.388721 1.103445 5.147596 4.472690 7.581184 6.165138 8.085971 7.467620 4.052278 8.667405 4.941070 3.104225 3.187230 0.000000 3.394395 8.489307 4.846682 8.009978 6.942197 2.905268 5.214735 2.803730 2.161564 3.122193 4.378209 3.857532 5.073527 4.011024 1.103246 5.126830 4.907892 6.312695 4.545277 6.601778 5.838655 4.527374 7.556895 5.762822 2.522091 4.212290 1.794960 0.000000 2.659513 10.114836 4.317824 9.499348 5.922094 4.172451 6.667234 3.501840 2.178547 4.307008 5.674740 4.382809 6.566452 5.411134 1.103311 6.249974 5.708933 7.846471 5.843293 8.088937 7.199644 3.746600 9.115438 4.713054 2.511312 4.329920 1.795583 1.792112 0.000000 6.199329 6.171077 6.587363 4.338761 8.404854 4.630939 2.616528 3.976993 5.498704 3.481507 2.172053 3.471311 3.977915 4.816809 6.250563 1.093696 2.184605 4.952844 6.225074 6.287875 6.833956 6.648929 4.928863 7.659990 5.943648 4.367008 6.161566 6.130737 7.320243 0.000000 4.876095 8.565749 5.728913 6.788546 6.887450 5.304625 4.570001 3.446519 4.748833 3.935709 3.439505 2.189447 5.760767 6.068213 5.503617 2.157815 1.095124 7.016291 7.481859 8.216322 8.423921 5.376685 7.288451 6.007519 5.512635 2.505480 5.127104 5.811366 6.484371 2.529054 0.000000 6.166177 6.107356 5.963473 6.301849 8.662008 2.607093 4.631930 4.918427 4.786276 3.971093 4.811584 6.252445 3.488821 2.171424 4.953950 6.217328 6.807382 3.968357 1.094248 3.460418 2.181590 6.537154 5.459345 8.042022 4.077685 7.055901 5.887404 4.186179 5.272420 6.942697 7.902310 0.000000 9.542327 2.385626 9.158960 3.855901 11.870373 5.299760 4.590568 7.502952 8.143087 6.078795 5.773137 8.423959 3.447565 3.930305 8.493477 7.003906 8.209202 2.149054 3.435827 1.093375 2.192179 9.855279 2.675873 11.360689 7.675139 9.481723 9.147869 7.645474 9.144301 7.087883 9.150849 4.360985 0.000000 8.573209 4.785010 8.192768 5.788818 10.923793 4.568906 5.323567 6.998102 7.166362 5.765842 6.079381 8.201509 3.957892 3.445187 7.343796 7.495756 8.420341 3.450587 2.160808 2.186509 1.094589 8.886284 4.681993 10.403898 6.507003 9.137560 8.181496 6.472923 7.739122 7.927899 9.480807 2.528879 2.508949 0.000000 2.669411 12.078260 3.147341 10.527688 2.107726 6.580839 7.956203 4.522818 4.097826 5.845767 6.665131 4.156275 8.479077 7.861702 5.014729 6.385340 5.236164 9.886750 8.811192 10.602008 10.122127 2.154480 10.736287 1.108347 4.556966 3.338845 4.964700 6.027031 5.124227 7.279759 5.366911 8.586268 11.671622 10.905574 0.000000 2.652468 12.642663 3.158087 11.336227 2.104568 6.746088 8.671565 5.051297 4.087956 6.335272 7.435439 5.116108 8.947526 8.064694 4.724179 7.447732 6.412966 10.331060 8.773996 10.838119 10.134633 2.155995 11.366643 1.107128 4.337179 4.403052 4.859330 5.772600 4.443349 8.444692 6.739508 8.333513 11.914386 10.781124 1.790248 0.000000 10.876053 0.995228 10.626603 2.373289 13.142095 6.940253 4.778032 8.507339 9.597114 7.113331 6.139112 8.967476 4.480819 5.738377 10.069360 6.843300 8.228556 3.250016 5.990854 3.715918 5.145132 11.218367 1.966874 12.614055 9.409940 10.057662 10.452734 9.324232 10.950205 6.413098 8.892360 7.068334 3.287948 5.741560 12.660204 13.324879 0.000000 3.714962 11.875652 2.158788 10.389263 0.996904 6.560448 8.156817 5.290623 4.726750 6.207191 7.115036 5.448882 8.384899 7.652700 5.960483 7.213615 6.457738 9.631095 8.344314 10.145095 9.562867 2.348598 10.546603 1.992702 4.525743 5.098225 6.391584 6.783661 5.916257 8.095517 6.850862 8.037056 11.149602 10.213347 2.736983 2.755000 12.484001 0.000000 0.4974915 0.1118363 0.1033729 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= 256 256 256 256 256 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 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= 14878 NPrTT= 77574 LenC2= 12275 LenP2D= 38834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.66D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 254 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1139.94774898710 -1139.98832453574 -0.040575548646 -1139.12089197123 0.867432564508 -1140.15902635453 -1.038134383292 -1140.03557080260 0.123455551922 -1140.29288071947 -0.257309916869 -1140.36123696351 -0.068356244035 -1140.36850391332 -0.007266949810 -1140.36972914908 -0.001225235759 -1140.37034746516 -0.000618316086 -1140.37047841573 -0.000130950570 -1140.37062967427 -0.000151258535 -1140.37064706335 -0.000017389085 -1140.37064944482 -0.000002381465 -1140.37056067467 0.000088770148 -1140.37056128277 -0.000000608095 -1140.37056109053 0.000000192234 -1140.37056139075 -0.000000300217 -1140.37056140621 -0.000000015456 -1140.37056140678 -0.000000000579 -1140.37056140697 -0.000000000181 -1140.37056140701 -0.000000000042 -1140.37056140702 -0.000000000009 -1140.37056141 23 1.137328417927e+03 -6.694251378291e+03 2.402678484517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.50369857e-01 5.01757465e-01 -1.56891419e+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 8 8 8 8 8 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 -0.031627113 -0.001451322 0.002758459 0.029477462 0.013104864 -0.019018187 0.031857078 0.010027322 0.006302215 -0.000030662 -0.021610798 0.023980443 -0.006226326 -0.000396499 0.031175014 -0.018680538 0.022097503 -0.020688886 0.019322317 -0.025415478 0.011326516 -0.035403181 -0.008135657 -0.010361320 0.018524118 -0.001502899 -0.036540460 -0.002342124 0.017302978 -0.009693413 0.018418639 -0.005060164 0.008517708 -0.010823273 0.019098187 -0.011272251 -0.002478834 -0.021887212 0.012921527 -0.020132269 0.007683525 -0.007547205 -0.010634715 0.001778182 0.002402430 -0.008054422 -0.039066794 0.013992677 0.024217784 -0.015979557 0.014296614 0.039981459 0.014331059 0.001304620 0.009367677 0.037321537 -0.014635445 0.013252889 -0.011826844 0.008660234 -0.024664128 0.016575888 -0.013147507 -0.028252823 -0.002032523 0.000969198 -0.015754852 -0.003641328 0.006309141 -0.001024735 0.000731834 -0.001419552 0.010495998 0.002130363 0.003934315 -0.006396071 0.002088224 -0.002520625 -0.001362047 -0.006666589 0.002057575 0.005005539 -0.000685733 -0.001370827 -0.002175299 0.005086473 -0.003465585 0.006066657 0.000528761 0.001602362 -0.000972412 -0.005776569 0.002356855 -0.006112009 0.000114898 -0.001397363 0.005481658 -0.005150991 0.002236296 0.001123769 0.005512294 -0.001822267 -0.004439935 -0.003508087 0.000800474 -0.010064761 -0.001189854 -0.012344679 0.004428516 -0.007298964 0.006778430 0.010630968 0.012769971 0.002562470 0.039981459 0.014502474 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1140.41981284399 -1140.41988443535 -0.000071591360 -1140.41994413249 -0.000059697144 -1140.41992939898 0.000014733510 -1140.41994527531 -0.000015876326 -1140.41994583607 -0.000000560761 -1140.41994592138 -0.000000085310 -1140.41994594068 -0.000000019298 -1140.41994594153 -0.000000000848 -1140.41994594169 -0.000000000162 -1140.41994594174 -0.000000000053 -1140.41994594178 -0.000000000044 -1140.41994594 12 1.135206374452e+03 -6.513780238607e+03 2.313166444831e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824835 -18.811540 -18.783051 -18.769308 -18.760174 -14.031827 -14.027023 -10.045843 -10.043777 -9.981187 -9.976104 -9.973010 -9.971121 -9.968626 -9.966575 -9.950851 -9.941935 -9.941928 -9.939467 -9.937489 -9.934065 -9.933188 -9.926653 -9.903024 -1.028560 -1.017128 -0.956789 -0.937556 -0.928895 -0.920965 -0.856807 -0.812356 -0.786232 -0.744532 -0.722771 -0.709457 -0.688073 -0.665121 -0.640559 -0.620706 -0.603186 -0.594540 -0.560150 -0.545662 -0.537935 -0.520860 -0.502453 -0.488304 -0.469713 -0.463130 -0.450060 -0.448796 -0.438214 -0.436387 -0.433509 -0.421734 -0.415094 -0.411899 -0.408509 -0.398417 -0.392904 -0.384559 -0.368876 -0.364403 -0.360810 -0.357608 -0.356171 -0.349178 -0.344285 -0.335667 -0.330022 -0.327004 -0.313163 -0.306662 -0.287828 -0.280460 -0.278203 -0.263897 -0.257141 -0.254534 -0.253134 -0.238463 -0.221835 -0.221134 -0.207483 -0.140336 -0.087694 -0.077174 -0.062198 -0.047338 -0.019590 -0.007988 0.033427 0.037607 0.055223 0.068058 0.080383 0.091155 0.094230 0.102976 0.114318 0.117352 0.120925 0.124014 0.132045 0.133932 0.138556 0.141549 0.145522 0.156206 0.161787 0.166552 0.168931 0.173704 0.182124 0.183685 0.190063 0.191750 0.198914 0.200797 0.210056 0.226112 0.233161 0.234164 0.236756 0.242310 0.245944 0.253831 0.257724 0.270076 0.273339 0.279490 0.281228 0.288210 0.296869 0.301803 0.307764 0.311846 0.314402 0.320123 0.327930 0.333317 0.338352 0.342221 0.346295 0.356615 0.360583 0.362760 0.364078 0.370319 0.374036 0.383099 0.388053 0.394500 0.402155 0.404092 0.413678 0.421722 0.424966 0.432394 0.437384 0.445931 0.450809 0.455794 0.467994 0.475765 0.481688 0.491317 0.501267 0.514135 0.529840 0.533606 0.550334 0.554871 0.573123 0.586640 0.593280 0.595411 0.601039 0.604413 0.608640 0.617113 0.628820 0.635449 0.642523 0.660560 0.674032 0.677106 0.678382 0.698174 0.724521 0.737128 0.742800 0.750190 0.769759 0.784645 0.799301 0.811419 0.822324 0.829387 0.837990 0.851409 0.875598 0.883413 0.903533 0.913112 0.920285 0.921928 0.931835 0.947967 0.961037 0.970694 0.978103 0.988355 1.004944 1.013814 1.026232 1.028136 1.047565 1.058398 1.079663 1.085011 1.093204 1.114927 1.124871 1.143631 1.159077 1.162678 1.188513 1.213623 1.243739 1.262516 1.265126 1.276619 1.363187 1.436845 1.468465 1.505639 1.523059 1.563736 1.600857 1.660825 1.696257 1.730656 22.255743 22.340043 22.354169 22.485869 22.527525 22.555024 22.560838 22.568439 22.576403 22.596425 22.628774 22.640381 22.656531 22.669470 22.692790 22.750723 22.771145 31.551501 31.553226 41.446723 41.467771 41.505005 41.515264 41.535549 29.115508 29.116429 29.117321 29.116836 29.118972 22.044935 22.044744 15.956725 15.956553 15.958758 15.953026 15.953263 15.952320 15.952933 15.957861 15.952892 15.953157 15.953780 15.955108 15.953916 15.955450 15.954234 15.953715 15.955661 2.475675 2.503909 2.702074 2.844748 2.656373 1.786931 2.066680 1.536885 1.563338 1.597160 1.690032 1.709436 1.706584 1.663697 1.687641 1.707467 1.671635 1.543554 1.769605 1.770885 1.527628 1.476864 1.658877 1.557537 1.451000 1.642239 1.410804 1.410606 1.812477 1.341436 1.591725 1.220148 1.329460 1.978396 1.679609 1.773887 1.579804 1.443419 1.541014 1.387934 1.394605 1.371723 1.511620 1.202725 1.948298 1.777071 1.584512 1.426012 1.771923 1.197599 2.341238 2.334351 2.363184 1.830917 1.554139 1.234520 2.298414 2.327143 1.917925 1.754562 2.087436 1.659893 1.868485 1.526944 2.270886 1.676444 1.762164 1.929436 2.422049 1.615491 1.714307 1.806827 1.445671 1.363695 1.471784 1.262793 1.446341 1.367608 1.686182 1.321960 1.689819 1.645626 2.105728 1.507364 1.858547 1.364954 1.532391 1.433130 1.160694 1.727107 1.826330 1.802344 1.501567 1.769383 1.565721 1.259212 1.599977 1.620420 1.990063 1.287663 1.393651 1.664918 1.377390 1.700343 1.435114 1.471580 1.671849 1.476824 1.441638 2.115581 1.648040 1.344814 2.011564 1.518121 2.145797 2.306664 1.966128 1.623984 2.102288 1.743007 1.659092 1.700905 1.933713 1.887058 1.896604 1.942464 2.170866 1.807740 1.611735 1.722515 1.968101 2.060724 2.035614 2.084006 2.430465 1.937757 2.225773 2.027479 2.106477 1.843168 2.310895 2.604868 2.513275 2.099580 2.577222 2.421334 2.098400 2.270503 2.127816 1.989182 1.798073 2.372685 2.653088 2.708847 2.517000 2.582458 2.676957 2.523016 2.404147 1.845250 2.639860 2.673126 2.608313 2.913083 2.470157 2.226192 2.212203 2.416737 2.291056 2.440204 2.417347 2.348948 2.598895 2.708489 2.649366 2.800682 2.837819 2.733229 2.812787 2.669402 2.735063 2.752003 2.725594 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0.16156 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 O O 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 -0.273862 -0.442095 -0.253512 -0.202638 -0.445467 -0.018973 0.052815 0.402666 -0.120846 -0.139317 0.051220 -0.375432 -0.105061 0.076387 -0.705148 -0.352902 -0.210501 0.237327 -0.352501 -0.323365 -0.212081 0.223151 0.087680 -0.361674 0.271945 0.263009 0.228296 0.244531 0.233815 0.276246 0.238656 0.269924 0.279145 0.243399 0.229990 0.237504 0.381709 0.365960 0.00000 6.77392646e-01 -1.42893590e-01 -1.57928084e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7218 -0.3632 -4.0141 4.3829 -135.3600 -129.9481 -144.3160 18.6632 8.0209 -8.6369 1.1814 6.5932 -7.7746 18.6632 8.0209 -8.6369 287.7715 -10.0117 -13.1114 26.8812 -43.2561 -86.7607 28.5195 7.2174 -6.6213 24.7506 -9978.1638 -1664.8755 -1258.8751 521.8859 1140.7432 356.3816 88.4983 483.9879 189.3092 -1926.5179 -2220.5079 -471.4816 -151.2766 84.6401 171.1149 0 -1140.4199459 3.813E-9 2.396E-5 0.8783212,4.9019098,-5.780231,13.8756191,5.9633324,-6.4213451 C01 [X(C17H14N2O5)] 0.6773926 -0.1428936 -1.5792808 @ 0.000039930 -0.000061736 -0.000095652 0.000037948 0.000005092 -0.000018224 -0.000040960 -0.000048650 -0.000043016 0.000007909 0.000001541 -0.000007898 0.000024771 0.000009663 -0.000017918 -0.000009183 -0.000001416 0.000002556 -0.000002780 -0.000008442 0.000006532 -0.000019875 0.000003701 -0.000009210 -0.000034546 -0.000003485 0.000034288 0.000014536 0.000005602 0.000008088 -0.000001113 0.000004756 -0.000003539 -0.000000234 0.000012632 -0.000002105 -0.000008704 0.000020692 -0.000009613 0.000018595 -0.000015929 -0.000006828 0.000013947 -0.000004473 -0.000015723 0.000005677 0.000000457 0.000001692 0.000003100 -0.000000247 0.000006131 0.000007361 -0.000008403 0.000007273 -0.000015203 -0.000004445 0.000009173 0.000000506 -0.000001745 -0.000005587 0.000006778 -0.000003213 0.000003443 0.000025400 0.000117311 0.000131297 -0.000048493 -0.000002530 0.000034568 -0.000001301 -0.000005171 -0.000006619 0.000005068 0.000000047 -0.000006871 -0.000001523 0.000001592 0.000003660 -0.000001979 -0.000001266 -0.000001520 0.000000562 -0.000001883 -0.000001953 -0.000001888 -0.000001769 0.000000037 -0.000002819 -0.000000923 0.000004422 -0.000000729 0.000001025 0.000003214 0.000004237 0.000000359 -0.000005779 0.000000241 -0.000000991 0.000002456 -0.000001009 -0.000002948 -0.000004520 0.000000806 0.000000322 -0.000001286 -0.000001128 0.000003059 -0.000000032 -0.000003917 -0.000001187 0.000004973 -0.000019989 -0.000006998 0.000000092 312.19229999999976 AuxInfo=1/0/N:15,17,21,12,20,16,19,24,9,8,18,11,14,22,10,13,23,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,23.1/rA:38OOO1O1ON2N2C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s6s8;s7s10;s8;s7;s6s13;s9;s11;s12s16;s13;s14;s18;s19s20;s1s3;s2s4s18;s5s22;s9;s12;s15;s15;s15;s16;s17;s19;s20;s21;s24;s24;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000146824 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H14N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.19229999999976 0 1 AuxInfo=1/0/N:15,17,21,12,20,16,19,24,9,8,18,11,14,22,10,13,23,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,23.1/rA:38OOO1O1ON2N2C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s6s8;s7s10;s8;s7;s6s13;s9;s11;s12s16;s13;s14;s18;s19s20;s1s3;s2s4s18;s5s22;s9;s12;s15;s15;s15;s16;s17;s19;s20;s21;s24;s24;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26841.inp" -scrdir="/scratch/" chk=000146824-Freq.chk nprocshared=8 mem=21GB #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 000146824 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 16 16 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000181 0.000040 0.051710 0.015442 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.746329e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1924.9874907377 268 632 268 85 85 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 0 312.19229999999976 AuxInfo=1/0/N:15,17,21,12,20,16,19,24,9,8,18,11,14,22,10,13,23,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,23.1/rA:38OOO1O1ON2N2C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s6s8;s7s10;s8;s7;s6s13;s9;s11;s12s16;s13;s14;s18;s19s20;s1s3;s2s4s18;s5s22;s9;s12;s15;s15;s15;s16;s17;s19;s20;s21;s24;s24;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.174645 0.000000 2.343378 9.953855 0.000000 8.986638 2.321797 8.646035 0.000000 3.674354 12.535348 2.745768 11.024247 0.000000 4.266590 6.123956 4.416340 5.457141 7.071139 0.000000 6.194357 4.223477 6.254703 2.923106 8.672683 2.886631 0.000000 2.474544 7.844636 3.401530 6.637420 5.540585 2.430016 3.776120 0.000000 1.507737 8.847739 2.813017 7.856139 4.919463 2.844948 5.023448 1.522363 0.000000 3.782726 6.422306 4.180248 5.331792 6.622766 1.369372 2.474495 1.444774 2.549020 0.000000 4.956424 5.586093 5.247100 4.201827 7.537981 2.464748 1.369722 2.514364 3.896934 1.463232 0.000000 2.847316 8.421617 3.953159 6.955696 5.543301 3.687680 4.210333 1.393361 2.560605 2.442832 2.840771 0.000000 6.471240 3.714097 6.368311 3.078623 8.980641 2.476046 1.367249 4.211892 5.147891 2.768301 2.338883 5.001773 0.000000 5.623974 4.874048 5.541588 4.504530 8.246902 1.370066 2.465609 3.669473 4.214719 2.340772 2.752233 4.783469 1.466253 0.000000 2.425085 9.270334 4.187390 8.565854 6.015758 3.420145 5.690438 2.552308 1.533721 3.355316 4.656717 3.438081 5.712138 4.692179 0.000000 5.133156 6.452890 5.613396 4.774730 7.512565 3.758412 2.415876 2.883621 4.405570 2.502809 1.435364 2.462924 3.654363 4.186676 5.191810 0.000000 4.267262 7.812366 5.059026 6.148867 6.601681 4.209971 3.680929 2.470904 3.885710 2.840954 2.442135 1.438511 4.780995 4.993640 4.693733 1.390565 0.000000 7.887250 2.393842 7.644507 2.468642 10.284527 3.772856 2.448146 5.661465 6.544994 4.217194 3.682830 6.430240 1.451001 2.506704 7.041765 4.863947 6.098594 0.000000 6.468394 5.038296 6.247811 5.230121 8.989169 2.411125 3.762971 4.841137 5.047678 3.653195 4.186737 6.070188 2.512192 1.435472 5.336819 5.621230 6.399271 2.874544 0.000000 8.451183 2.752350 8.123813 3.635092 10.840886 4.206571 3.709258 6.423287 7.050294 5.007531 4.798109 7.378723 2.460486 2.836975 7.423482 6.092683 7.239999 1.399571 2.452261 0.000000 7.832166 4.172689 7.508617 4.884407 10.253915 3.681399 4.229469 6.085660 6.412732 4.788169 5.006447 7.230661 2.863631 2.447755 6.683073 6.415162 7.373827 2.473838 1.390568 1.433449 0.000000 1.382343 10.545183 1.254814 9.226208 2.453707 4.782091 6.628100 3.229903 2.466475 4.361425 5.457963 3.548364 6.874452 6.052217 3.655108 5.633590 4.820135 8.240290 6.845502 8.786145 8.171499 0.000000 8.937903 1.415736 8.665403 1.248195 11.196941 5.040107 2.930055 6.603995 7.675421 5.199498 4.297808 7.136652 2.568120 3.890629 8.237550 5.164256 6.520160 1.494181 4.365836 2.497008 3.829648 9.255754 0.000000 2.408854 11.977490 2.446691 10.545665 1.449729 6.286228 7.978287 4.522966 3.815379 5.764520 6.751704 4.495121 8.329148 7.563288 4.768491 6.702984 5.694325 9.705760 8.371149 10.294165 9.696148 1.526174 10.660268 0.000000 2.127028 8.620046 2.446874 7.730038 4.905087 2.536314 5.056019 2.155368 1.103465 2.692544 4.118800 3.375242 4.935381 3.827531 2.183950 4.876972 4.578181 6.247466 4.456300 6.596146 5.831932 2.561254 7.471173 4.041636 0.000000 2.487193 9.515870 3.929607 8.028643 5.003826 4.575499 5.304828 2.150779 2.770066 3.437381 3.935440 1.094920 6.076073 5.763260 3.537849 3.442839 2.193802 7.511681 6.985166 8.425630 8.201986 3.219635 8.230641 3.848256 3.703102 0.000000 2.682745 9.703992 4.799399 8.917630 6.304966 4.145254 6.004437 2.815710 2.187442 3.786011 4.880988 3.275907 6.226405 5.388722 1.103445 5.147596 4.472690 7.581184 6.165139 8.085971 7.467620 4.052277 8.667405 4.941070 3.104225 3.187230 0.000000 3.394395 8.489307 4.846683 8.009978 6.942197 2.905268 5.214735 2.803730 2.161564 3.122192 4.378209 3.857531 5.073527 4.011025 1.103245 5.126830 4.907892 6.312695 4.545277 6.601778 5.838656 4.527373 7.556895 5.762822 2.522091 4.212289 1.794960 0.000000 2.659513 10.114836 4.317824 9.499348 5.922093 4.172451 6.667234 3.501841 2.178548 4.307008 5.674740 4.382809 6.566452 5.411135 1.103312 6.249975 5.708934 7.846471 5.843293 8.088937 7.199644 3.746599 9.115437 4.713054 2.511313 4.329920 1.795583 1.792113 0.000000 6.199329 6.171078 6.587364 4.338761 8.404854 4.630940 2.616529 3.976993 5.498703 3.481508 2.172053 3.471311 3.977916 4.816809 6.250563 1.093696 2.184604 4.952844 6.225074 6.287875 6.833957 6.648928 4.928864 7.659990 5.943648 4.367008 6.161566 6.130737 7.320244 0.000000 4.876096 8.565748 5.728913 6.788545 6.887451 5.304625 4.570001 3.446519 4.748833 3.935709 3.439505 2.189447 5.760768 6.068214 5.503617 2.157815 1.095124 7.016290 7.481859 8.216321 8.423921 5.376684 7.288451 6.007520 5.512634 2.505479 5.127103 5.811365 6.484372 2.529054 0.000000 6.166177 6.107355 5.963474 6.301848 8.662008 2.607092 4.631929 4.918426 4.786276 3.971092 4.811583 6.252445 3.488820 2.171423 4.953950 6.217328 6.807382 3.968356 1.094248 3.460417 2.181590 6.537154 5.459344 8.042022 4.077685 7.055901 5.887405 4.186179 5.272420 6.942697 7.902310 0.000000 9.542328 2.385626 9.158960 3.855902 11.870373 5.299759 4.590568 7.502952 8.143087 6.078795 5.773137 8.423959 3.447565 3.930305 8.493477 7.003906 8.209202 2.149055 3.435827 1.093376 2.192179 9.855279 2.675873 11.360689 7.675138 9.481723 9.147869 7.645474 9.144301 7.087884 9.150849 4.360985 0.000000 8.573210 4.785010 8.192769 5.788819 10.923794 4.568906 5.323567 6.998103 7.166363 5.765843 6.079381 8.201509 3.957892 3.445187 7.343797 7.495757 8.420342 3.450587 2.160808 2.186509 1.094589 8.886285 4.681992 10.403898 6.507003 9.137561 8.181497 6.472924 7.739123 7.927900 9.480807 2.528879 2.508949 0.000000 2.669411 12.078260 3.147341 10.527688 2.107726 6.580840 7.956203 4.522818 4.097826 5.845767 6.665131 4.156276 8.479077 7.861703 5.014730 6.385341 5.236164 9.886750 8.811193 10.602008 10.122127 2.154480 10.736287 1.108347 4.556967 3.338845 4.964700 6.027030 5.124227 7.279759 5.366911 8.586268 11.671623 10.905575 0.000000 2.652468 12.642662 3.158087 11.336227 2.104568 6.746089 8.671565 5.051297 4.087956 6.335272 7.435440 5.116109 8.947526 8.064695 4.724179 7.447733 6.412967 10.331060 8.773996 10.838118 10.134633 2.155996 11.366642 1.107128 4.337179 4.403052 4.859330 5.772600 4.443348 8.444692 6.739508 8.333513 11.914387 10.781125 1.790248 0.000000 10.876054 0.995228 10.626604 2.373290 13.142096 6.940253 4.778033 8.507340 9.597115 7.113332 6.139112 8.967476 4.480820 5.738377 10.069360 6.843300 8.228557 3.250016 5.990854 3.715919 5.145132 11.218367 1.966875 12.614055 9.409940 10.057662 10.452734 9.324233 10.950206 6.413099 8.892360 7.068334 3.287949 5.741560 12.660205 13.324880 0.000000 3.714962 11.875652 2.158788 10.389263 0.996905 6.560448 8.156816 5.290623 4.726750 6.207191 7.115036 5.448882 8.384899 7.652700 5.960483 7.213615 6.457738 9.631094 8.344314 10.145094 9.562867 2.348598 10.546602 1.992702 4.525743 5.098226 6.391583 6.783660 5.916257 8.095517 6.850862 8.037056 11.149601 10.213347 2.736984 2.755000 12.484001 0.000000 C17H14N2O5 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 0 312.19229999999976 AuxInfo=1/0/N:15,17,21,12,20,16,19,24,9,8,18,11,14,22,10,13,23,6,7,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2,21.1,23.1/rA:38OOO1O1ON2N2C3CC3C3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;s1s8;s6s8;s7s10;s8;s7;s6s13;s9;s11;s12s16;s13;s14;s18;s19s20;s1s3;s2s4s18;s5s22;s9;s12;s15;s15;s15;s16;s17;s19;s20;s21;s24;s24;s2;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4974915 0.1118363 0.1033729 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= 14878 NPrTT= 77574 LenC2= 12275 LenP2D= 38834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.66D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 253 254 254 254 254 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1140.01130272462 -1140.09691390284 -0.085611178223 -1140.12712439319 -0.030210490349 -1138.05240167796 2.074722715234 -1140.14480302169 -2.092401343732 -1140.26863163021 -0.123828608519 -1140.36712602631 -0.098494396098 -1140.41150186511 -0.044375838804 -1140.41820685634 -0.006704991229 -1140.41986737170 -0.001660515366 -1140.42001040141 -0.000143029701 -1140.42002917741 -0.000018776007 -1140.41995497422 0.000074203196 -1140.41995435866 0.000000615558 -1140.41995526536 -0.000000906706 -1140.41995531163 -0.000000046265 -1140.41995538221 -0.000000070584 -1140.41995538851 -0.000000006298 -1140.41995538909 -0.000000000579 -1140.41995538923 -0.000000000138 -1140.41995538916 0.000000000067 -1140.41995539 21 1.135206273719e+03 -6.513780028987e+03 2.313166309141e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645791. IVT= 238290 IEndB= 238290 NGot= 2818572288 MDV= 2168658918 LenX= 2168658918 LenY= 2168586653 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= 36046 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= 2818571636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418943. 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= 36046 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= 1.56D-14 1.00D-09 XBig12= 9.49D+02 1.87D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 3.28D+02 3.17D+00. 114 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 1.61D+00 1.10D-01. 114 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.02D-03 2.61D-03. 98 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.79D-07 4.04D-05. 19 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 3.09D-11 3.73D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.11D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 576 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.498 -40.605 241.920 -27.098 0.950 128.235 638.497 -111.360 588.208 -82.101 1.297 228.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3039.800S 2017-07-20T14:13:03.000+02:00 -18.82483 -18.81154 -18.78304 -18.76931 -18.76016 -14.03184 -14.02703 -10.04584 -10.04378 -9.98119 -9.97611 -9.97302 -9.97113 -9.96863 -9.96657 -9.95086 -9.94194 -9.94193 -9.93947 -9.93749 -9.93407 -9.93319 -9.92666 -9.90302 -1.02855 -1.01713 -0.95678 -0.93756 -0.92889 -0.92097 -0.85681 -0.81236 -0.78623 -0.74453 -0.72277 -0.70946 -0.68808 -0.66512 -0.64056 -0.62071 -0.60319 -0.59454 -0.56015 -0.54566 -0.53794 -0.52086 -0.50245 -0.48830 -0.46971 -0.46313 -0.45006 -0.44880 -0.43821 -0.43639 -0.43351 -0.42174 -0.41510 -0.41190 -0.40851 -0.39842 -0.39291 -0.38456 -0.36888 -0.36440 -0.36081 -0.35760 -0.35617 -0.34918 -0.34429 -0.33567 -0.33002 -0.32700 -0.31316 -0.30667 -0.28782 -0.28045 -0.27821 -0.26391 -0.25715 -0.25453 -0.25313 -0.23847 -0.22183 -0.22113 -0.20749 -0.14034 -0.08769 -0.07718 -0.06218 -0.04734 -0.01959 -0.00799 0.03343 0.03760 0.05524 0.06806 0.08038 0.09116 0.09424 0.10298 0.11432 0.11736 0.12092 0.12401 0.13204 0.13393 0.13855 0.14155 0.14552 0.15621 0.16179 0.16656 0.16893 0.17370 0.18212 0.18367 0.19007 0.19176 0.19889 0.20082 0.21006 0.22612 0.23312 0.23415 0.23678 0.24231 0.24596 0.25384 0.25772 0.27008 0.27332 0.27947 0.28118 0.28821 0.29686 0.30177 0.30775 0.31184 0.31439 0.32011 0.32792 0.33335 0.33837 0.34218 0.34629 0.35663 0.36057 0.36276 0.36406 0.37032 0.37404 0.38311 0.38806 0.39448 0.40215 0.40407 0.41366 0.42170 0.42497 0.43238 0.43737 0.44595 0.45078 0.45578 0.46798 0.47576 0.48168 0.49129 0.50126 0.51412 0.52981 0.53362 0.55031 0.55485 0.57308 0.58663 0.59327 0.59539 0.60102 0.60440 0.60864 0.61710 0.62881 0.63547 0.64252 0.66056 0.67404 0.67710 0.67840 0.69815 0.72448 0.73711 0.74279 0.75019 0.76973 0.78463 0.79930 0.81139 0.82230 0.82939 0.83797 0.85143 0.87559 0.88343 0.90352 0.91311 0.92028 0.92192 0.93181 0.94796 0.96104 0.97070 0.97811 0.98836 1.00495 1.01381 1.02627 1.02815 1.04758 1.05841 1.07967 1.08501 1.09322 1.11491 1.12485 1.14363 1.15908 1.16267 1.18843 1.21362 1.24378 1.26252 1.26515 1.27661 1.36317 1.43685 1.46845 1.50561 1.52300 1.56373 1.60086 1.66083 1.69626 1.73069 22.25574 22.34004 22.35417 22.48587 22.52752 22.55502 22.56084 22.56844 22.57640 22.59642 22.62878 22.64038 22.65652 22.66947 22.69278 22.75072 22.77114 31.55149 31.55322 41.44672 41.46778 41.50501 41.51527 41.53555 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 O O 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 -0.273877 -0.442064 -0.253519 -0.202596 -0.445492 -0.018950 0.052909 0.402029 -0.120746 -0.139415 0.051232 -0.374744 -0.105255 0.076341 -0.705122 -0.352797 -0.210540 0.237210 -0.352381 -0.323219 -0.212080 0.223219 0.087622 -0.361684 0.272012 0.262844 0.228276 0.244504 0.233798 0.276230 0.238686 0.269885 0.279090 0.243417 0.229986 0.237515 0.381718 0.365960 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 O O O N N C C C C C C C C C C C C C C C C C -0.273877 -0.060346 -0.253519 -0.202596 -0.079533 -0.018950 0.052909 0.402029 0.151266 -0.139415 0.051232 -0.111901 -0.105255 0.076341 0.001456 -0.076566 0.028146 0.237210 -0.082496 -0.044129 0.031336 0.223219 0.087622 0.105817 0.00000 8.17931193e-01 -6.17247819e-01 1.38698795e+00 3.34498123e+02 -4.06047746e+01 2.41920388e+02 -2.70976667e+01 9.50203004e-01 1.28234559e+02 -3.0404 -0.0005 -0.0004 -0.0001 2.5027 8.6095 17.1660 24.7011 37.4684 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 17.0692 24.6740 37.4604 45.8018 53.4383 61.2205 98.6131 103.5261 119.8886 133.9163 151.8708 167.2161 218.9053 226.3362 259.7301 270.6805 283.3789 292.8854 311.8644 331.0071 340.6917 371.7999 385.0343 436.0653 442.1132 475.4957 498.6010 514.7142 524.8281 533.3255 552.1714 569.3850 585.5329 600.8495 608.0877 636.9984 653.9799 667.4186 681.4902 725.6892 732.6492 759.5678 789.8939 804.4191 828.7433 838.2385 846.6282 852.8205 890.1690 927.2454 937.7002 951.4531 972.7862 997.6206 1000.4274 1000.7488 1012.4495 1023.3189 1054.4584 1058.4904 1066.8085 1085.0501 1125.5580 1155.9678 1171.3600 1180.3836 1183.7291 1199.6157 1240.3001 1255.5591 1259.8431 1264.5998 1275.0808 1294.0951 1301.1940 1324.1173 1343.0665 1381.6185 1386.7971 1393.1121 1395.8536 1423.9767 1455.6470 1457.6290 1467.4301 1469.3325 1474.3965 1501.1217 1539.9038 1557.6184 1593.7967 1620.8279 1630.0129 1659.7153 2982.4723 2998.4709 3027.4803 3056.5248 3103.7637 3106.2002 3141.8437 3147.8520 3158.7803 3167.9865 3176.4892 3182.3464 3472.4372 3522.1146 6.9212 6.2586 5.3427 9.2240 6.4443 3.5654 5.2659 4.4893 5.2905 5.7125 5.3132 4.2974 1.1184 4.3735 4.6509 3.9100 5.2667 5.4340 4.2460 1.5456 3.6216 6.1824 4.8566 5.1632 6.0341 5.5137 3.5488 4.5246 7.0958 3.5685 4.1146 3.1548 5.1707 1.8133 4.7711 3.1360 6.4307 6.1754 5.2770 6.3621 4.6959 2.0165 1.5985 4.4513 2.2284 5.9163 4.7554 3.9128 6.5638 7.1402 1.3816 1.4350 3.3894 1.3539 1.5321 1.8148 1.9479 5.5055 2.5210 2.0368 2.1170 1.8875 2.4984 1.3227 1.2723 2.9447 1.1238 1.8150 2.7455 1.3553 4.6012 2.5794 2.2666 1.3021 2.1436 1.6801 2.9024 2.8664 1.4116 2.6002 1.4594 4.0168 3.2527 1.0950 1.2961 1.0969 2.2280 8.4987 6.8370 7.4158 5.8023 7.1626 8.5830 9.0471 1.0590 1.0350 1.1023 1.0855 1.1008 1.1000 1.0873 1.0872 1.0921 1.0949 1.0988 1.0969 1.0652 1.0641 0.0012 0.0022 0.0044 0.0114 0.0108 0.0079 0.0302 0.0283 0.0448 0.0604 0.0722 0.0708 0.0316 0.1320 0.1849 0.1688 0.2492 0.2746 0.2433 0.0998 0.2477 0.5035 0.4242 0.5785 0.6949 0.7345 0.5198 0.7063 1.1516 0.5980 0.7391 0.6026 1.0445 0.3857 1.0394 0.7497 1.6205 1.6207 1.4440 1.9740 1.4851 0.6854 0.5876 1.6971 0.9018 2.4493 2.0083 1.6767 3.0644 3.6170 0.7158 0.7654 1.8898 0.7939 0.9035 1.0709 1.1764 3.3968 1.6515 1.3445 1.4195 1.3093 1.8648 1.0413 1.0285 2.4173 0.9278 1.5389 2.4884 1.2588 4.3029 2.4304 2.1712 1.2848 2.1384 1.7356 3.0846 3.2237 1.5995 2.9732 1.6753 4.7989 4.0608 1.3708 1.6444 1.3953 2.8536 11.2832 9.5523 10.6005 8.6840 11.0865 13.4361 14.6835 5.5499 5.4827 5.9527 5.9752 6.2478 6.2530 6.3234 6.3470 6.4202 6.4741 6.5320 6.5450 7.5672 7.7776 0.4673 2.2234 1.6970 2.4050 0.0640 13.5467 2.2140 2.7286 1.4642 0.2109 2.4199 1.5377 1.5159 3.1103 9.4017 5.8806 6.0439 26.2444 17.9260 61.4627 16.1560 10.7050 1.6737 3.3925 2.5772 4.5620 0.6561 7.3151 3.7837 18.1234 18.2323 9.3626 64.8698 67.2856 11.4643 40.1179 10.3410 12.8589 8.2847 15.8913 4.5329 89.9521 1.0730 8.0851 68.2924 37.1860 7.0969 3.5427 7.2292 121.9433 2.9094 1.5907 56.7059 6.3221 47.0181 68.1583 1.1065 240.4876 79.5750 45.7526 47.9906 163.8722 6.0257 12.0058 31.7515 266.7889 25.5041 10.6771 1.0471 140.8375 2.4976 7.6436 9.3098 15.4057 53.7981 12.3312 6.5282 14.2769 13.4077 3.8773 47.7308 30.7056 6.2099 17.5545 1.2270 9.8288 9.5672 3.0932 64.3688 8.3926 6.6236 34.8237 115.7897 173.9357 35.6256 17.7858 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