Gaussian 09 GINC-KIMIK2026 CBGUSER 000173513 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 272.16819999999984 0 1 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30755.inp" -scrdir="/scratch/" chk=000173513.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 000173513 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 16 16 16 16 16 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 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 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 (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 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 21 21 21 7 11 8 20 21 16 31 17 32 7 8 9 22 23 24 10 12 13 11 14 15 18 25 19 26 16 27 17 28 17 20 29 20 30 33 34 35 1.4316 1.3709 1.2257 1.3612 1.4268 1.3628 0.9731 1.3626 0.9726 1.5289 1.5183 1.5141 1.0993 1.0964 1.0983 1.4794 1.3943 1.3942 1.3983 1.3976 1.3957 1.3949 1.0866 1.3948 1.0866 1.3954 1.0868 1.395 1.0874 1.3951 1.3948 1.0865 1.395 1.0846 1.0953 1.095 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 20 16 17 7 7 7 8 8 9 1 1 1 6 6 23 2 2 6 6 6 12 8 8 11 1 1 10 9 9 18 9 9 19 10 10 16 11 11 17 4 4 14 5 5 15 12 12 20 13 13 20 3 3 18 3 3 3 33 33 34 1 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 21 31 32 8 9 22 9 22 22 6 23 24 23 24 24 6 10 10 12 13 13 11 14 14 10 15 15 18 25 25 19 26 26 16 27 27 17 28 28 14 17 17 15 16 16 20 29 29 20 30 30 18 19 19 33 34 35 34 35 35 112.5589 117.0693 108.3177 109.034 108.4829 112.0723 108.5474 112.7475 105.2085 109.4843 111.1545 106.9342 108.5941 110.1271 112.9938 106.765 123.6447 120.6624 115.6056 119.9859 119.9307 120.0834 119.2938 120.4206 120.2559 123.4825 116.6734 119.8267 119.9583 120.89 119.1516 119.9628 121.0979 118.9376 119.6295 121.0231 119.3444 119.9572 119.7214 120.3185 119.3561 120.4489 120.1935 119.3868 120.4974 120.1158 119.998 119.6711 120.3309 119.9966 116.1804 123.8229 119.9738 120.0253 120.0009 111.5551 107.1701 111.5572 106.97 112.2655 106.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 21 21 20 20 20 31 31 32 32 8 8 8 9 9 9 22 22 22 7 7 9 9 22 22 7 7 8 8 22 22 2 2 6 6 6 6 13 13 6 6 12 12 8 8 14 14 8 8 11 11 1 1 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 4 4 14 14 12 12 29 29 13 13 30 30 1 1 1 1 1 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 7 7 7 11 11 20 20 21 21 21 16 16 17 17 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 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 6 23 24 10 15 18 19 33 34 35 14 17 15 16 1 23 24 1 23 24 1 23 24 2 10 2 10 2 10 12 13 12 13 12 13 11 14 11 14 18 25 18 25 19 26 19 26 1 15 1 15 16 27 16 27 17 28 17 28 20 29 20 29 20 30 20 30 4 17 4 17 5 16 5 16 5 15 5 15 3 19 3 19 3 18 3 18 -57.2021 -177.4347 67.6953 25.7757 -155.7493 179.9982 -0.0322 -63.2325 179.9911 63.2152 179.8348 0.287 -0.0439 -179.9945 59.8323 178.1558 -62.5535 -175.034 -56.7105 62.5802 -53.9901 64.3334 -176.3759 151.6068 -31.7779 26.8718 -156.5129 -92.3893 84.226 120.4775 -59.5575 -116.7732 63.1917 -0.0242 179.9408 179.3354 1.3118 2.611 -175.4125 179.9812 -0.0173 0.0163 -179.9822 -179.9712 -0.4535 -0.0062 179.5114 2.0747 -176.3545 -179.8984 1.6724 177.3021 -2.0668 -0.7024 179.9287 179.9022 0.5178 -1.5639 179.0517 -0.0097 179.9813 179.9888 -0.0202 -0.0104 179.8969 -179.5384 0.3689 -179.9238 -0.3748 -0.5442 179.0048 -179.4574 0.4935 -0.0767 179.8742 -0.0255 -179.9758 -179.5695 0.4801 179.9627 -0.0069 -0.0282 -179.9978 -179.9526 0.0169 0.1475 -179.8829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 210 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9958 LenP2D= 32251. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.52D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00570 0.00905 0.01334 0.01510 0.01658 0.01773 0.02099 0.02134 0.02137 0.02142 0.02150 0.02153 0.02155 0.02156 0.02157 0.02158 0.02160 0.02160 0.02163 0.02166 0.02169 0.02182 0.02184 0.02208 0.03241 0.03957 0.04925 0.05532 0.05853 0.06650 0.10091 0.10700 0.11165 0.11715 0.13894 0.14328 0.15861 0.15995 0.15998 0.15999 0.16000 0.16005 0.16086 0.16088 0.16347 0.17525 0.19808 0.20709 0.21101 0.22060 0.22972 0.23265 0.23677 0.24099 0.24386 0.24948 0.24997 0.25063 0.25258 0.26007 0.28501 0.29886 0.30972 0.31766 0.32749 0.33816 0.33967 0.34115 0.34209 0.34277 0.34442 0.35108 0.35188 0.35192 0.35222 0.35421 0.35735 0.37681 0.40327 0.41574 0.42279 0.42306 0.43415 0.44489 0.45367 0.45958 0.46346 0.46477 0.46676 0.46852 0.47885 0.49123 0.52157 0.52706 0.52990 0.54130 0.55826 0.91287 RFO step: Lambda=-6.17967676D-08. 1 2 0.00109571 0.00000064 0.00000030 0.00000018 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 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 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 2.80523 2.64550 2.39020 2.65267 2.76771 2.64364 1.87651 2.65762 1.86549 2.92522 2.92522 2.87496 2.10094 2.07957 2.09650 2.80699 2.68357 2.67378 2.69712 2.69192 2.67038 2.65728 2.07378 2.66912 2.06929 2.63846 2.06683 2.65189 2.06971 2.70096 2.67804 2.06754 2.67788 2.06747 2.09275 2.07845 2.09326 1.99216 2.05049 1.90389 1.96357 1.90427 1.91935 1.86798 2.02171 1.84269 1.90064 1.95950 1.82938 1.89139 1.94351 1.92608 1.91089 2.14086 2.13677 2.00398 2.09145 2.12792 2.06216 2.11521 2.09036 2.07572 2.14297 2.03100 2.10920 2.11855 2.08667 2.07794 2.11765 2.09088 2.07412 2.10878 2.07373 2.10047 2.07339 2.07821 2.13147 2.10684 2.09793 2.07837 2.17742 1.98515 2.12057 2.08859 2.12228 2.07228 2.08658 2.08301 2.11354 2.01339 2.17696 2.09283 1.94298 1.83491 1.94402 1.91463 1.91175 1.91416 -0.86926 -2.98148 1.26257 0.30944 -2.83865 3.11960 -0.01648 -1.05657 -3.12852 1.08273 3.13244 0.00037 -0.02988 3.12176 1.01302 3.05823 -1.09897 -3.03496 -0.98975 1.13623 -0.97293 1.07228 -3.08493 2.58652 -0.61404 0.41004 -2.79051 -1.69429 1.38833 1.64291 -1.43586 -2.47159 0.73282 -0.39883 2.80558 -3.10643 0.10201 0.09398 -2.98077 -3.07911 0.07103 0.00201 -3.13104 3.07907 -0.09813 -0.00072 3.10527 0.08643 -3.04839 -3.12145 0.02691 3.05775 -0.06236 -0.01852 -3.13863 3.13466 0.00925 -0.01329 -3.13869 -0.00085 -3.13406 3.13223 -0.00098 -0.00170 3.12866 -3.10802 0.02234 -3.13521 -0.00304 -0.01544 3.11674 -3.13981 -0.00901 -0.01492 3.11588 -0.00183 -3.13374 -3.13405 0.01723 -3.13798 -0.00162 -0.00453 3.13183 3.13871 0.00287 0.00855 -3.12729 0.00002 0.00005 0.00001 0.00004 0.00004 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 -0.00001 -0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00012 0.00004 0.00007 0.00005 0.00004 0.00004 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-0.00030 -0.00030 -0.00026 0.00003 0.00001 0.00037 0.00033 -0.00022 -0.00028 -0.00021 -0.00015 -0.00020 -0.00013 -0.00014 -0.00019 -0.00012 0.00124 0.00114 0.00109 0.00099 0.00117 0.00107 0.00065 0.00072 0.00080 0.00086 0.00068 0.00074 -0.00108 -0.00111 -0.00097 -0.00100 0.00003 0.00004 -0.00003 -0.00001 -0.00004 0.00001 0.00002 0.00007 -0.00035 -0.00011 -0.00032 -0.00008 0.00010 0.00009 0.00007 0.00006 0.00025 0.00024 0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00007 -0.00007 -0.00013 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00000 0.00005 0.00002 -0.00003 -0.00001 -0.00005 -0.00005 -0.00003 -0.00004 -0.00002 0.00004 0.00002 0.00010 0.00008 2.80522 2.64569 2.39025 2.65276 2.76780 2.64364 1.87653 2.65769 1.86548 2.92524 2.92522 2.87502 2.10091 2.07956 2.09646 2.80685 2.68357 2.67375 2.69705 2.69195 2.67035 2.65723 2.07377 2.66911 2.06927 2.63843 2.06682 2.65187 2.06968 2.70094 2.67804 2.06753 2.67782 2.06744 2.09273 2.07843 2.09323 1.99195 2.05047 1.90375 1.96349 1.90435 1.91943 1.86793 2.02169 1.84261 1.90064 1.95937 1.82938 1.89145 1.94355 1.92607 1.91094 2.14073 2.13663 2.00425 2.09143 2.12796 2.06215 2.11519 2.09043 2.07568 2.14288 2.03095 2.10933 2.11855 2.08659 2.07802 2.11769 2.09090 2.07406 2.10873 2.07372 2.10054 2.07328 2.07824 2.13155 2.10686 2.09786 2.07842 2.17735 1.98519 2.12060 2.08858 2.12236 2.07221 2.08653 2.08303 2.11357 2.01334 2.17696 2.09287 1.94293 1.83488 1.94401 1.91466 1.91181 1.91415 -0.87033 -2.98252 1.26145 0.31081 -2.83750 3.11965 -0.01645 -1.05687 -3.12882 1.08246 3.13247 0.00038 -0.02951 3.12209 1.01280 3.05796 -1.09918 -3.03510 -0.98995 1.13610 -0.97307 1.07208 -3.08505 2.58776 -0.61290 0.41114 -2.78952 -1.69312 1.38941 1.64357 -1.43515 -2.47079 0.73369 -0.39815 2.80632 -3.10750 0.10090 0.09301 -2.98178 -3.07909 0.07107 0.00198 -3.13105 3.07902 -0.09812 -0.00070 3.10534 0.08608 -3.04850 -3.12177 0.02684 3.05785 -0.06227 -0.01845 -3.13856 3.13491 0.00950 -0.01326 -3.13868 -0.00081 -3.13404 3.13225 -0.00097 -0.00171 3.12859 -3.10809 0.02222 -3.13524 -0.00305 -0.01546 3.11674 -3.13982 -0.00897 -0.01492 3.11593 -0.00181 -3.13376 -3.13406 0.01718 -3.13803 -0.00165 -0.00457 3.13181 3.13875 0.00289 0.00865 -3.12721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000013 0.007016 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.148104e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 4 4 5 5 6 6 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 18 18 19 19 21 21 21 7 11 8 20 21 16 31 17 32 7 8 9 22 23 24 10 12 13 11 14 15 18 25 19 26 16 27 17 28 17 20 29 20 30 33 34 35 1.4845 1.3999 1.2648 1.4037 1.4646 1.399 0.993 1.4063 0.9872 1.548 1.548 1.5214 1.1118 1.1005 1.1094 1.4854 1.4201 1.4149 1.4273 1.4245 1.4131 1.4062 1.0974 1.4124 1.095 1.3962 1.0937 1.4033 1.0952 1.4293 1.4172 1.0941 1.4171 1.0941 1.1074 1.0999 1.1077 -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 = -0.0001|-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 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 7 20 16 17 7 7 7 8 8 9 1 1 1 6 6 23 2 2 6 6 6 12 8 8 11 1 1 10 9 9 18 9 9 19 10 10 16 11 11 17 4 4 14 5 5 15 12 12 20 13 13 20 3 3 18 3 3 3 33 33 34 1 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 11 21 31 32 8 9 22 9 22 22 6 23 24 23 24 24 6 10 10 12 13 13 11 14 14 10 15 15 18 25 25 19 26 26 16 27 27 17 28 28 14 17 17 15 16 16 20 29 29 20 30 30 18 19 19 33 34 35 34 35 35 114.1423 117.4843 109.0847 112.5046 109.1068 109.9709 107.0274 115.8356 105.5785 108.8989 112.2708 104.8156 108.3686 111.3551 110.3565 109.486 122.6621 122.4279 114.8197 119.8315 121.9209 118.1532 121.1926 119.769 118.9299 122.7833 116.3675 120.8482 121.3841 119.5572 119.0569 121.3327 119.7984 118.8382 120.8244 118.816 120.3481 118.7962 119.0726 122.1244 120.7132 120.2027 119.0819 124.7569 113.7408 121.4997 119.6675 121.5979 118.7329 119.5521 119.3478 121.0969 115.3586 124.7305 119.9102 111.3247 105.1323 111.3841 109.7002 109.5352 109.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 21 21 20 20 20 31 31 32 32 8 8 8 9 9 9 22 22 22 7 7 9 9 22 22 7 7 8 8 22 22 2 2 6 6 6 6 13 13 6 6 12 12 8 8 14 14 8 8 11 11 1 1 10 10 9 9 25 25 9 9 26 26 10 10 27 27 11 11 28 28 4 4 14 14 12 12 29 29 13 13 30 1 1 1 1 1 3 3 3 3 3 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 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 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 7 7 7 11 11 20 20 21 21 21 16 16 17 17 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 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 6 23 24 10 15 18 19 33 34 35 14 17 15 16 1 23 24 1 23 24 1 23 24 2 10 2 10 2 10 12 13 12 13 12 13 11 14 11 14 18 25 18 25 19 26 19 26 1 15 1 15 16 27 16 27 17 28 17 28 20 29 20 29 20 30 20 30 4 17 4 17 5 16 5 16 5 15 5 15 3 19 3 19 3 18 3 -49.8051 -170.8263 72.3402 17.7294 -162.6425 178.7399 -0.9441 -60.5368 -179.2511 62.0357 179.4758 0.0215 -1.7121 178.8638 58.0421 175.2239 -62.9665 -173.8904 -56.7085 65.101 -55.7449 61.437 -176.7535 148.1969 -35.1816 23.4938 -159.8847 -97.0758 79.5457 94.1319 -82.2689 -141.6115 41.9877 -22.8511 160.7481 -177.9851 5.8445 5.3846 -170.7858 -176.4203 4.0696 0.115 -179.3951 176.4177 -5.6225 -0.0412 177.9187 4.9521 -174.6598 -178.8461 1.542 175.196 -3.573 -1.0611 -179.8301 179.603 0.5302 -0.7612 -179.8339 -0.0489 -179.5687 179.4637 -0.0561 -0.0973 179.2592 -178.0763 1.2803 -179.6345 -0.1742 -0.8844 178.5759 -179.898 -0.5163 -0.8549 178.5268 -0.1047 -179.5498 -179.5679 0.987 -179.7931 -0.0928 -0.2596 179.4408 179.8351 0.1645 0.49 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.16819999999984 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.107867 0.000000 7.791969 6.169262 0.000000 5.524127 5.063966 11.061890 0.000000 4.735361 6.351239 11.829070 2.777255 0.000000 2.442688 2.422744 5.663783 6.175607 6.417516 0.000000 1.431599 3.597280 6.397135 6.260407 5.915244 1.528883 0.000000 2.882510 1.225686 6.405520 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13225 0.85941 0.94184 0.89211 1.01100 1.14660 1.30830 0.15986 0.31914 0.44983 1.13246 0.85919 0.97377 0.84899 1.30619 1.11277 0.97676 0.40496 0.22763 0.32856 1.13221 0.85947 0.93920 0.87984 1.08638 1.26347 1.12492 0.26111 0.41801 0.27038 1.13224 0.85948 0.94716 0.88654 1.02159 1.15533 1.30752 0.20684 0.38542 0.50985 1.13219 0.85957 0.94030 0.88395 1.09371 1.10121 1.30058 0.32160 0.29955 0.50704 1.17419 0.81388 0.71978 0.66095 0.89210 0.88813 0.90696 0.09371 0.07531 0.19480 1.17436 0.81408 0.74643 0.63292 0.72747 0.95082 0.93597 0.06723 0.21411 0.13511 1.17453 0.81368 0.78818 0.31449 0.91929 0.88344 0.70400 0.06651 0.08677 0.17299 1.17430 0.81394 0.75087 0.37096 0.88822 0.82376 0.91006 -0.14824 0.11175 -0.29438 1.17420 0.81382 0.74504 0.41616 0.91803 0.91182 0.84051 -0.02885 -0.24432 0.23627 1.17432 0.81378 0.77020 0.28107 0.89830 0.85244 0.83124 -0.07024 0.04272 0.15403 1.17436 0.81401 0.75313 0.54538 0.92392 0.79428 0.91478 0.10367 0.24561 0.19210 1.17433 0.81390 0.74937 0.55073 0.93312 0.79188 0.91338 0.13377 0.20416 0.13749 1.17429 0.81399 0.74769 0.57655 0.90371 0.96119 0.78155 0.14313 0.19695 0.21364 1.17420 0.81406 0.73727 0.55974 0.91709 0.91966 0.84727 0.17718 0.14373 0.27849 1.17428 0.81395 0.76867 0.28239 0.90256 0.83195 0.86380 -0.01479 0.01686 0.19331 1.17430 0.81395 0.77121 0.26661 0.78201 0.96452 0.84324 0.02224 -0.02624 0.19399 1.17429 0.81408 0.74805 0.52832 0.93627 0.81127 0.90390 0.10563 0.21395 0.12013 1.17426 0.81404 0.74569 0.53236 0.92496 0.82574 0.91554 0.04612 0.26717 0.16314 1.17438 0.81399 0.77852 0.26842 0.78274 0.83696 0.95117 -0.00257 0.13816 -0.07881 1.17427 0.81430 0.74877 0.67928 0.96385 0.93079 0.77342 0.23164 0.16233 0.08697 0.51259 0.21040 0.51789 0.23002 0.51817 0.26406 0.52073 0.23796 0.52150 0.24612 0.50732 0.18775 0.51375 0.23963 0.51562 0.23259 0.52025 0.22994 0.48685 0.13536 0.48570 0.13519 0.51645 0.25726 0.51649 0.23257 0.51692 0.26160 1.2421 -3.6529 -3.2132 5.0211 -95.7156 -126.2983 -114.3813 -15.0277 5.2463 -4.9188 16.4161 -14.1666 -2.2495 -15.0277 5.2463 -4.9188 110.7722 -13.8465 11.9420 9.2091 -28.8779 -87.7282 -25.4233 -5.0063 -7.4409 29.1429 -8527.3499 -1050.5323 -518.3048 -521.0903 216.0562 -58.8737 12.7271 -30.5901 -9.9341 -1690.5333 -1587.9910 -256.8502 -53.2435 -26.8923 -2.7969 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.16819999999984 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220917 0.000000 7.874083 6.473791 0.000000 5.628036 5.158442 11.496210 0.000000 4.879140 6.443443 12.167639 2.700376 0.000000 2.518244 2.471704 5.766385 6.264062 6.535338 0.000000 1.484465 3.662413 6.414564 6.423891 6.130154 1.547960 0.000000 2.957951 1.264839 6.651408 4.945037 5.703671 1.547962 2.522112 0.000000 3.841309 2.950797 4.247800 7.532848 7.991682 1.521366 2.513844 2.600640 0.000000 2.482064 2.412708 8.037132 3.735604 4.222398 2.555961 2.811788 1.485393 3.897923 0.000000 1.399937 3.696250 8.528723 4.229727 3.749376 2.882886 2.421449 2.537607 4.341652 1.427256 0.000000 4.654461 4.129690 3.683668 8.716928 9.050343 2.545711 3.389799 3.817475 1.420084 5.071989 5.362908 0.000000 4.678801 3.076188 3.763464 7.808870 8.508489 2.567655 3.304343 3.092514 1.414901 4.398134 5.020369 2.432008 0.000000 3.759746 2.878269 9.099672 2.429338 3.665858 3.874555 4.222888 2.517292 5.104451 1.424504 2.456274 6.305437 5.430871 0.000000 2.390375 4.880470 9.928818 3.741954 2.489449 4.286925 3.695068 3.832657 5.752747 2.470280 1.413106 6.740299 6.402190 2.841327 0.000000 4.229638 4.273153 10.409196 1.398957 2.374696 4.997748 5.056212 3.802724 6.335959 2.452934 2.830889 7.502320 6.712929 1.396211 2.471463 0.000000 3.676840 5.092411 10.771060 2.451872 1.406350 5.147357 4.827858 4.303670 6.594340 2.820978 2.424173 7.674289 7.117978 2.435612 1.403318 1.429284 0.000000 5.948800 5.103842 2.383860 9.943467 10.380539 3.848201 4.592780 5.001031 2.464508 6.331926 6.681611 1.406171 2.820367 7.517792 8.071182 8.765022 8.994337 0.000000 5.973474 4.292288 2.499026 9.155837 9.913274 3.867506 4.534597 4.472045 2.464822 5.806633 6.413096 2.819785 1.412437 6.799419 7.794314 8.098939 8.526089 2.453407 0.000000 6.514784 5.171946 1.403735 10.141949 10.771347 4.366962 5.065014 5.267642 2.847222 6.642930 7.132796 2.440974 2.444883 7.732940 8.536298 9.029888 9.373754 1.417158 1.417075 0.000000 8.722871 7.011569 1.464608 11.973416 12.799835 6.646969 7.247164 7.326409 5.150469 8.691446 9.275862 4.891770 4.301683 9.646058 10.657450 10.964865 11.415148 3.724648 2.890203 2.452180 0.000000 2.703299 2.993040 6.198049 6.451029 6.608620 1.111771 2.154093 2.134617 2.155523 2.922620 3.102992 2.633057 3.442162 4.170416 4.394329 5.196674 5.269956 4.031997 4.610308 4.843118 7.234573 0.000000 2.061576 4.575091 6.203028 7.439916 6.930609 2.201776 1.100459 3.493793 2.752941 3.858557 3.303865 3.192498 3.666992 5.277811 4.445630 6.055379 5.693724 4.305423 4.675739 4.939343 7.151664 2.512137 0.000000 2.114810 3.782837 6.368461 6.467260 6.263667 2.195856 1.109421 2.791912 2.809580 3.038918 2.777853 3.883195 3.108603 4.325305 3.955895 5.153025 4.988414 4.889488 4.299692 5.061843 7.003168 3.086236 1.804531 0.000000 4.540633 4.566109 4.546691 8.795147 8.944977 2.743805 3.513440 4.100340 2.181377 5.196075 5.325293 1.097397 3.429400 6.451983 6.626488 7.555182 7.613704 2.163452 3.917124 3.430985 5.851666 2.386613 3.167401 4.260178 0.000000 4.600926 2.691536 4.655760 7.112999 7.948707 2.786578 3.382052 2.806295 2.177363 3.956594 4.703561 3.429405 1.095021 4.829556 6.010764 6.091402 6.587913 3.914957 2.164731 3.430804 4.948382 3.807306 3.997793 2.934438 4.341807 0.000000 4.648543 2.555188 8.988632 2.675921 4.539038 4.230370 4.863083 2.710369 5.243714 2.174246 3.442880 6.454883 5.408541 1.093718 3.934889 2.165346 3.434603 7.567027 6.693189 7.672236 9.446585 4.560668 5.928440 4.912222 6.694374 4.756442 0.000000 2.584203 5.831961 10.419523 4.640712 2.796820 4.882431 4.023495 4.702865 6.316874 3.454103 2.168071 7.189750 7.033445 3.936342 1.095244 3.474506 2.191681 8.513484 8.386563 9.048333 11.196129 4.924157 4.556571 4.310862 6.992724 6.718035 5.029859 0.000000 6.717283 6.068224 2.563026 10.865987 11.228179 4.732141 5.429167 5.949009 3.462711 7.251548 7.528645 2.187820 3.914277 8.452426 8.891775 9.676926 9.857737 1.094095 3.436139 2.167054 4.024161 4.732364 4.995723 5.817252 2.512559 5.008702 8.516312 9.273320 0.000000 6.728724 4.800860 2.790324 9.527128 10.419038 4.735678 5.317995 5.120146 3.446877 6.394163 7.072198 3.913659 2.169486 7.262576 8.410841 8.553515 9.057050 3.452198 1.094060 2.192386 2.587423 5.566816 5.535006 4.899877 5.010989 2.476915 7.070971 9.035100 4.347340 0.000000 6.005022 6.063074 12.326100 0.993007 2.159542 6.956586 6.960618 5.734422 8.290960 4.415336 4.641088 9.452858 8.617753 3.242230 3.859604 1.962541 2.460621 10.715231 9.985013 10.957343 12.827448 7.100654 7.929717 7.013394 9.475010 7.930838 3.636391 4.585857 11.622598 10.372288 0.000000 4.907660 7.077970 12.505656 3.686496 0.987175 6.854341 6.267368 6.214487 8.327827 4.744655 3.990919 9.317301 8.914919 4.425358 2.595612 3.239946 2.003773 10.659588 10.312532 11.112432 13.186184 6.883900 6.951031 6.432906 9.148705 8.414352 5.376221 2.490286 11.467792 10.857228 3.116966 0.000000 8.841869 6.610045 2.133342 11.583517 12.631234 6.642037 7.400773 7.104537 5.190707 8.495157 9.234429 5.109610 4.218522 9.319674 10.612210 10.668317 11.248715 4.084133 2.871878 2.770790 1.107436 7.254971 7.461216 7.138577 6.107437 4.727552 9.002937 11.244242 4.510569 2.379172 12.475679 13.093375 0.000000 9.714818 8.052528 2.048369 13.053345 13.871455 7.642849 8.235952 8.374125 6.130377 9.752789 10.315650 5.714915 5.368124 10.718727 11.702009 12.042897 12.483712 4.431801 3.962727 3.328673 1.099866 8.165902 8.064434 8.025788 6.594722 6.044935 10.510402 12.216672 4.490609 3.681300 13.910895 14.244926 1.804804 0.000000 8.509889 7.104220 2.134285 11.861309 12.576964 6.643779 7.034382 7.321271 5.212783 8.592325 9.094445 5.134042 4.234126 9.566363 10.435658 10.833278 11.219592 4.104576 2.881132 2.782438 1.107706 7.350272 6.936135 6.645786 6.137001 4.752724 9.431551 10.928968 4.533604 2.384037 12.681060 12.930117 1.809370 1.804726 0.000000 1.0192175 0.1175235 0.1100333 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= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11935 NPrTT= 61908 LenC2= 9843 LenP2D= 31801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 225 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.609758533806 -992.619534639646 -0.009776105839 -992.825727702951 -0.206193063306 -992.887803041151 -0.062075338200 -992.933338732613 -0.045535691462 -992.936009157654 -0.002670425041 -992.936322371544 -0.000313213890 -992.936406740223 -0.000084368679 -992.936417009624 -0.000010269401 -992.936398321544 0.000018688080 -992.936398392036 -0.000000070491 -992.936398621427 -0.000000229392 -992.936398729689 -0.000000108262 -992.936398752690 -0.000000023001 -992.936398753913 -0.000000001223 -992.936398753976 -0.000000000063 -992.936398754012 -0.000000000035 -992.936398754 17 9.898135427937e+02 -5.482978586922e+03 1.919318023102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.88693843e-01 -1.43715893e+00 -1.26416297e+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 8 8 8 8 8 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 0.007696172 -0.021806366 0.000813468 -0.023778946 0.049813246 0.014094787 -0.028883340 -0.003903028 0.020181601 0.008937028 0.024943032 0.002883710 0.029584488 0.016845644 -0.002042903 -0.008610260 0.002408478 -0.004966484 -0.023665802 -0.009616070 -0.000285180 0.024499299 -0.025278930 -0.007880745 0.025387203 -0.007201342 0.004151184 -0.019424876 0.002054416 0.000830163 0.022583821 -0.004267629 -0.000948039 -0.007119990 -0.000925999 0.003209634 -0.002017112 0.001047086 -0.003378163 0.011299185 0.003699298 -0.001339244 -0.001456562 -0.004239597 -0.000250727 -0.015481516 0.007326153 0.004020704 -0.026178666 -0.022947266 0.001202785 -0.007293724 -0.005342191 0.015135382 0.017100781 0.002821032 -0.014593043 0.009137587 0.002630586 -0.009845839 -0.017453712 0.006224715 -0.007909721 0.000623620 -0.005635762 0.005133660 -0.000485549 -0.004506666 0.001472617 -0.001690399 0.007144233 -0.005383045 0.002875808 -0.002010962 0.004977114 0.005035293 0.001848096 -0.003531417 -0.003007092 0.003094212 0.001204459 -0.000097836 -0.006684416 -0.001715835 -0.005932569 0.000166885 0.002226092 -0.006064250 0.002340331 -0.002938915 0.018830282 -0.000300124 -0.003197845 0.008610978 -0.011828287 -0.003450090 0.006256353 0.005090526 -0.004398232 -0.005030202 -0.000876301 0.004047151 0.005214506 -0.002127034 -0.007529044 0.049813246 0.011945949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -992.960359101152 -992.960428398476 -0.000069297324 -992.960427974926 0.000000423551 -992.960428662755 -0.000000687829 -992.960428782847 -0.000000120093 -992.960428808724 -0.000000025876 -992.960428809748 -0.000000001024 -992.960428809830 -0.000000000082 -992.960428809824 0.000000000006 -992.960428810 9 9.883139085183e+02 -5.421435534421e+03 1.889575288647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476709. IVT= 191408 IEndB= 191408 NGot= 939524096 MDV= 534873228 LenX= 534873228 LenY= 534816143 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= 28441 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 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 -18.827647 -18.805459 -18.792723 -18.791796 -18.750265 -9.994885 -9.988314 -9.983269 -9.975577 -9.966262 -9.963870 -9.950537 -9.927159 -9.926839 -9.923923 -9.916284 -9.913925 -9.907915 -9.906504 -9.905932 -9.902583 -1.007093 -0.984943 -0.969079 -0.967183 -0.945428 -0.793669 -0.782346 -0.739971 -0.705052 -0.695667 -0.680954 -0.672486 -0.633120 -0.615299 -0.596184 -0.557568 -0.556880 -0.539407 -0.519797 -0.515718 -0.482145 -0.478015 -0.466117 -0.452577 -0.438062 -0.422176 -0.412954 -0.411995 -0.404776 -0.400675 -0.394507 -0.389899 -0.381901 -0.377283 -0.370046 -0.359377 -0.352889 -0.350117 -0.345019 -0.336839 -0.326198 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0.781724 0.791718 0.808126 0.825230 0.838703 0.846829 0.859670 0.868035 0.877139 0.882646 0.907445 0.917657 0.926542 0.940146 0.947588 0.965222 0.979483 0.987598 1.017925 1.022684 1.043170 1.045980 1.055458 1.060291 1.075280 1.081496 1.097277 1.105441 1.118404 1.137206 1.153329 1.157782 1.181054 1.188878 1.230370 1.295063 1.319817 1.374799 1.386799 1.452321 1.488220 1.665432 1.696622 1.742484 1.786660 1.797842 22.250537 22.363780 22.482822 22.512463 22.525933 22.560502 22.569611 22.577825 22.584649 22.637376 22.679138 22.693738 22.704226 22.728010 22.771661 22.786660 41.477291 41.519705 41.555018 41.558188 41.566192 29.117128 29.116070 29.116937 29.116508 29.116843 15.955967 15.955250 15.954896 15.955329 15.958060 15.957103 15.958346 15.953144 15.954852 15.952390 15.953473 15.954955 15.954785 15.954405 15.954295 15.954417 2.530853 2.495668 2.648276 2.539733 2.627612 1.643679 1.533770 1.608073 1.744745 1.837463 1.608080 1.704162 1.675533 1.680424 1.714111 1.680543 1.452669 1.717546 1.642699 1.606459 1.546051 1.475291 1.468354 1.674027 1.591439 1.372059 1.439990 1.162072 1.425187 1.291816 1.372522 1.453459 1.438863 1.320011 1.457024 1.775262 2.027568 1.839711 1.926208 1.191024 1.745286 1.764126 1.634891 2.125036 1.632212 1.955706 2.020168 1.685709 1.967003 1.633509 1.158575 2.330020 1.802154 1.897368 1.901235 1.679394 1.385046 1.688760 1.634828 1.863486 2.122677 1.916739 1.778918 1.497773 1.429469 1.523498 1.488574 1.619205 1.309944 1.768351 1.581370 1.667438 1.420386 1.760582 1.700914 1.463369 2.148868 1.185867 1.632920 1.886908 1.841442 1.849164 1.518389 1.556623 1.358194 1.396324 1.751924 1.336741 1.365562 1.492938 1.356390 1.706490 1.499962 1.730542 1.460745 1.562098 1.562856 1.935850 1.586190 1.326958 1.589870 1.542330 1.816846 1.909368 1.848635 1.737000 2.316437 1.781174 1.603427 1.873004 1.768667 2.049097 1.742401 1.975951 1.793008 1.999403 1.988016 1.734928 2.157100 1.975219 1.759616 2.027111 2.341727 2.261264 1.820102 2.087121 2.179092 1.954659 1.742257 1.907895 2.030174 2.070047 2.048023 2.295298 2.633810 2.235839 2.224062 3.094415 2.836737 2.660394 2.587706 2.601103 2.541064 2.164115 2.388848 2.391467 2.271262 2.542996 2.628296 2.344898 2.722793 2.432190 2.519087 2.756250 2.675653 2.758879 2.873707 2.597386 2.994118 2.673139 2.746744 2.833461 2.759144 2.649147 2.775606 2.825629 2.934153 2.891147 2.995061 2.876611 2.710909 2.843981 2.800096 2.914362 2.819533 2.754878 2.812986 2.977245 2.892036 2.780693 2.858177 2.790686 2.937998 2.710997 2.767862 2.767037 2.806233 2.822093 2.895461 2.996401 2.988464 4.984714 5.176983 5.113493 5.385104 5.390397 57.410062 57.406244 57.410045 57.390854 57.409727 57.400490 57.406739 57.408130 57.403249 57.400669 57.399222 57.391345 57.394101 57.399092 57.384325 57.382858 105.846616 105.845429 105.841861 105.841566 105.841961 9.883139085183D+02 PT3091.100S 2017-09-15T22:24:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O 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 -0.220331 -0.171280 -0.234999 -0.411985 -0.439703 -0.419821 -0.398503 0.076129 0.598768 0.217304 0.252125 -0.461231 -0.402128 -0.512692 -0.568683 0.167016 0.194185 -0.355912 -0.409012 0.337051 -0.565628 0.277011 0.252087 0.217776 0.241310 0.232379 0.304935 0.246615 0.251788 0.249817 0.377788 0.379113 0.226289 0.250938 0.221486 0.00000 -9.99489 -9.98831 -9.98327 -9.97558 -9.96626 -9.96387 -9.95054 -9.92716 -9.92684 -9.92392 -9.91628 -9.91393 -9.90791 -9.90650 -9.90593 -9.90258 -1.00709 -0.98494 -0.96908 -0.96718 -0.94543 -0.79367 -0.78235 -0.73997 -0.70505 -0.69567 -0.68095 -0.67249 -0.63312 -0.61530 -0.59618 -0.55757 -0.55688 -0.53941 -0.51980 -0.51572 -0.48215 -0.47802 -0.46612 -0.45258 -0.43806 -0.42218 -0.41295 -0.41200 -0.40478 -0.40068 -0.39451 -0.38990 -0.38190 -0.37728 -0.37005 -0.35938 -0.35289 -0.35012 -0.34502 -0.33684 -0.32620 -0.32247 -0.31633 -0.31155 -0.30475 -0.29237 -0.27830 -0.27074 -0.25600 -0.22841 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1.06029 1.07528 1.08150 1.09728 1.10544 1.11840 1.13721 1.15333 1.15778 1.18105 1.18888 1.23037 1.29506 1.31982 1.37480 1.38680 1.45232 1.48822 1.66543 1.69662 1.74248 1.78666 1.79784 22.25054 22.36378 22.48282 22.51246 22.52593 22.56050 22.56961 22.57783 22.58465 22.63738 22.67914 22.69374 22.70423 22.72801 22.77166 22.78666 41.47729 41.51970 41.55502 41.55819 41.56619 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 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 -18.82765 -18.80546 -18.79272 -18.79180 -18.75027 -9.99489 -9.98831 -9.98327 -9.97558 -9.96626 -9.96387 -9.95054 -9.92716 -9.92684 -9.92392 -9.91628 -9.91393 -9.90791 -9.90650 -9.90593 -9.90258 -1.00709 -0.98494 -0.96908 -0.96718 -0.94543 -0.79367 -0.78235 -0.73997 -0.70505 -0.69567 -0.68095 -0.67249 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5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13235 0.85933 0.94682 0.90724 0.98716 1.13905 1.29830 0.18127 0.33769 0.45771 1.13254 0.85913 0.97652 0.86817 1.30354 1.08482 0.97617 0.41495 0.23028 0.35184 1.13233 0.85936 0.94540 0.90147 1.03366 1.23117 1.16412 0.25095 0.40588 0.34150 1.13230 0.85945 0.94824 0.90104 1.00020 1.14293 1.31318 0.21303 0.39196 0.52435 1.13225 0.85953 0.94108 0.90003 1.04856 1.10182 1.31635 0.31406 0.32501 0.53345 1.17425 0.81392 0.71725 0.68081 0.88142 0.86899 0.90772 0.08450 0.05956 0.19271 1.17447 0.81404 0.74894 0.64493 0.69974 0.93187 0.93873 0.07010 0.17902 0.16122 1.17460 0.81373 0.78444 0.35751 0.91352 0.86951 0.68544 0.07089 0.08492 0.18130 1.17434 0.81398 0.74863 0.40685 0.88120 0.84213 0.87510 -0.15888 0.03161 -0.14282 1.17426 0.81388 0.74167 0.45518 0.90830 0.89541 0.83665 -0.04656 -0.26851 0.26383 1.17441 0.81381 0.76883 0.34708 0.87807 0.84905 0.81201 -0.07851 0.01536 0.17595 1.17439 0.81403 0.75127 0.55789 0.91938 0.81657 0.87567 0.07492 0.23825 0.20231 1.17438 0.81394 0.75073 0.57358 0.92617 0.81523 0.86921 0.10246 0.17977 0.16927 1.17432 0.81401 0.74762 0.58356 0.90212 0.96143 0.76658 0.13445 0.19351 0.21993 1.17423 0.81412 0.73681 0.55636 0.89995 0.92708 0.84030 0.13861 0.14508 0.27646 1.17435 0.81399 0.76510 0.32781 0.88532 0.82827 0.84838 -0.01026 0.01100 0.20855 1.17441 0.81397 0.76978 0.32417 0.75678 0.95037 0.83144 -0.00169 -0.03137 0.21478 1.17434 0.81410 0.74833 0.54785 0.93142 0.82676 0.87052 0.09636 0.19954 0.14669 1.17431 0.81410 0.74483 0.54044 0.91269 0.84265 0.88340 0.03209 0.24424 0.18360 1.17448 0.81402 0.77647 0.32637 0.76181 0.85597 0.90755 -0.02394 0.10071 -0.00949 1.17435 0.81432 0.74829 0.68707 0.93327 0.88497 0.81682 0.21112 0.15071 0.11740 0.50712 0.22791 0.51497 0.23761 0.51159 0.26723 0.51640 0.25154 0.51518 0.24222 0.50442 0.19545 0.50773 0.23875 0.51170 0.23875 0.51562 0.24456 0.47382 0.14263 0.47699 0.14272 0.51152 0.26450 0.51308 0.24200 0.51183 0.26864 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 O O O O O 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 -0.246912 -0.197970 -0.265832 -0.426672 -0.472136 -0.381131 -0.363033 0.064142 0.527848 0.225885 0.243926 -0.424678 -0.374754 -0.497530 -0.509002 0.147492 0.197368 -0.355913 -0.372348 0.316047 -0.538315 0.264976 0.247416 0.221180 0.232060 0.242593 0.300127 0.253523 0.249543 0.239824 0.383558 0.380290 0.223984 0.244919 0.219529 0.00000 5.47035765e-01 -1.53543023e+00 -8.41772746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3904 -3.9027 -2.1396 4.6628 -89.3402 -126.0878 -117.1505 -20.0002 7.3341 -5.2282 21.5193 -15.2283 -6.2910 -20.0002 7.3341 -5.2282 117.1053 -20.7651 24.3155 4.2170 -36.6585 -69.5627 -25.1454 -1.3017 2.4393 29.3771 -8527.9453 -1121.4088 -420.5786 -783.3036 252.4783 -84.4000 58.6006 -58.4105 43.4285 -1784.8656 -1740.2712 -246.5538 -66.7937 -33.2435 3.2516 0 -992.9604288 8.812E-9 2.653E-5 15.9990751,-11.3218736,-4.6772015,-14.8696287,5.4526964,-3.8870543 C01 [X(C16H14O5)] 0.5470358 -1.5354302 -0.8417727 @ 0.000000999 -0.000058786 0.000047638 0.000006279 0.000015360 0.000022732 -0.000024276 -0.000016851 0.000034024 -0.000004913 -0.000026633 -0.000000809 0.000022513 -0.000029362 0.000004872 0.000028082 0.000000396 0.000009575 -0.000033313 0.000020177 -0.000030887 0.000043060 -0.000073782 -0.000032265 -0.000054175 0.000010380 0.000000798 -0.000032992 -0.000025922 0.000017545 -0.000012495 0.000124625 -0.000011306 -0.000004484 -0.000004901 0.000002811 0.000022189 -0.000001070 -0.000003326 0.000049657 0.000027215 -0.000007131 0.000053922 -0.000038354 -0.000009699 -0.000024271 0.000014032 0.000002414 -0.000026549 0.000025834 -0.000000013 0.000007037 0.000006783 -0.000009405 -0.000052687 -0.000002558 -0.000001517 0.000079203 -0.000003359 0.000000691 0.000011198 0.000050132 -0.000070730 0.000000784 0.000006417 -0.000012051 0.000003095 -0.000001312 -0.000005781 0.000001631 -0.000003715 0.000015490 0.000006740 0.000006971 -0.000007502 -0.000013380 -0.000006610 0.000007347 -0.000006719 -0.000009472 0.000001573 -0.000011865 0.000006144 0.000001686 -0.000002868 0.000007323 -0.000006524 0.000016787 -0.000001668 0.000007961 -0.000014204 -0.000005356 0.000001526 -0.000013118 0.000008307 -0.000003353 -0.000009119 -0.000013637 0.000015692 -0.000000160 -0.000001180 -0.000001975 -0.000011587 -0.000005566 0.000019898 272.16819999999984 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000173513 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.16819999999984 0 1 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31420.inp" -scrdir="/scratch/" chk=000173513-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 000173513 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 16 16 16 16 16 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 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 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 (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| 0.000192 0.000050 0.096014 0.029025 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.540008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1550.5858815565 238 560 238 75 75 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 35 35 35 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 0 272.16819999999984 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.220916 0.000000 7.874083 6.473791 0.000000 5.628036 5.158442 11.496210 0.000000 4.879141 6.443443 12.167639 2.700375 0.000000 2.518243 2.471704 5.766385 6.264062 6.535338 0.000000 1.484465 3.662414 6.414565 6.423891 6.130153 1.547961 0.000000 2.957950 1.264839 6.651408 4.945037 5.703671 1.547962 2.522112 0.000000 3.841309 2.950797 4.247800 7.532848 7.991681 1.521366 2.513844 2.600640 0.000000 2.482063 2.412708 8.037133 3.735604 4.222398 2.555960 2.811787 1.485392 3.897923 0.000000 1.399937 3.696251 8.528724 4.229727 3.749375 2.882886 2.421449 2.537608 4.341652 1.427256 0.000000 4.654460 4.129690 3.683669 8.716928 9.050343 2.545711 3.389799 3.817475 1.420084 5.071988 5.362908 0.000000 4.678800 3.076188 3.763464 7.808870 8.508488 2.567655 3.304343 3.092514 1.414901 4.398134 5.020369 2.432007 0.000000 3.759746 2.878269 9.099672 2.429338 3.665858 3.874555 4.222888 2.517291 5.104451 1.424505 2.456274 6.305437 5.430870 0.000000 2.390375 4.880471 9.928818 3.741954 2.489449 4.286925 3.695068 3.832657 5.752747 2.470281 1.413106 6.740299 6.402190 2.841328 0.000000 4.229638 4.273153 10.409196 1.398957 2.374696 4.997748 5.056212 3.802724 6.335958 2.452934 2.830889 7.502320 6.712928 1.396211 2.471464 0.000000 3.676840 5.092411 10.771061 2.451872 1.406349 5.147358 4.827858 4.303670 6.594341 2.820978 2.424173 7.674289 7.117978 2.435612 1.403319 1.429284 0.000000 5.948800 5.103843 2.383860 9.943468 10.380539 3.848201 4.592781 5.001032 2.464508 6.331926 6.681612 1.406171 2.820367 7.517793 8.071182 8.765022 8.994338 0.000000 5.973474 4.292288 2.499026 9.155837 9.913275 3.867507 4.534598 4.472046 2.464822 5.806633 6.413097 2.819785 1.412438 6.799419 7.794315 8.098939 8.526090 2.453407 0.000000 6.514784 5.171946 1.403735 10.141949 10.771346 4.366962 5.065015 5.267643 2.847221 6.642930 7.132796 2.440975 2.444883 7.732940 8.536298 9.029887 9.373755 1.417159 1.417075 0.000000 8.722870 7.011569 1.464608 11.973416 12.799835 6.646969 7.247164 7.326409 5.150469 8.691446 9.275863 4.891770 4.301683 9.646057 10.657450 10.964865 11.415148 3.724648 2.890203 2.452180 0.000000 2.703299 2.993041 6.198050 6.451029 6.608620 1.111770 2.154093 2.134617 2.155523 2.922620 3.102992 2.633057 3.442162 4.170416 4.394329 5.196674 5.269957 4.031997 4.610309 4.843119 7.234573 0.000000 2.061575 4.575092 6.203029 7.439916 6.930609 2.201776 1.100459 3.493793 2.752941 3.858557 3.303865 3.192498 3.666992 5.277811 4.445630 6.055378 5.693724 4.305424 4.675740 4.939344 7.151664 2.512137 0.000000 2.114809 3.782836 6.368461 6.467259 6.263666 2.195856 1.109421 2.791911 2.809580 3.038917 2.777853 3.883194 3.108602 4.325305 3.955894 5.153024 4.988414 4.889488 4.299693 5.061843 7.003168 3.086235 1.804531 0.000000 4.540633 4.566109 4.546691 8.795147 8.944977 2.743804 3.513440 4.100340 2.181378 5.196074 5.325293 1.097398 3.429400 6.451983 6.626487 7.555181 7.613704 2.163453 3.917125 3.430985 5.851667 2.386613 3.167401 4.260179 0.000000 4.600925 2.691535 4.655760 7.112999 7.948706 2.786578 3.382053 2.806295 2.177363 3.956594 4.703562 3.429404 1.095021 4.829555 6.010764 6.091401 6.587913 3.914958 2.164732 3.430804 4.948382 3.807306 3.997794 2.934438 4.341808 0.000000 4.648543 2.555188 8.988632 2.675921 4.539038 4.230370 4.863082 2.710368 5.243714 2.174246 3.442880 6.454883 5.408541 1.093717 3.934890 2.165346 3.434603 7.567027 6.693189 7.672235 9.446585 4.560668 5.928440 4.912221 6.694373 4.756441 0.000000 2.584203 5.831961 10.419523 4.640712 2.796820 4.882431 4.023494 4.702864 6.316874 3.454102 2.168071 7.189749 7.033444 3.936342 1.095244 3.474506 2.191681 8.513484 8.386563 9.048333 11.196129 4.924156 4.556571 4.310861 6.992724 6.718034 5.029859 0.000000 6.717283 6.068224 2.563026 10.865987 11.228179 4.732141 5.429167 5.949010 3.462711 7.251548 7.528646 2.187820 3.914277 8.452426 8.891775 9.676926 9.857737 1.094095 3.436139 2.167053 4.024161 4.732364 4.995723 5.817252 2.512560 5.008701 8.516311 9.273319 0.000000 6.728724 4.800860 2.790324 9.527128 10.419038 4.735679 5.317995 5.120147 3.446877 6.394164 7.072199 3.913659 2.169487 7.262576 8.410842 8.553514 9.057050 3.452199 1.094060 2.192386 2.587423 5.566816 5.535007 4.899877 5.010990 2.476915 7.070971 9.035100 4.347340 0.000000 6.005022 6.063074 12.326101 0.993007 2.159542 6.956586 6.960618 5.734422 8.290960 4.415336 4.641088 9.452858 8.617753 3.242231 3.859605 1.962541 2.460621 10.715231 9.985013 10.957343 12.827448 7.100654 7.929717 7.013394 9.475011 7.930838 3.636392 4.585857 11.622598 10.372288 0.000000 4.907661 7.077970 12.505657 3.686496 0.987175 6.854342 6.267367 6.214487 8.327827 4.744656 3.990918 9.317300 8.914919 4.425358 2.595612 3.239946 2.003773 10.659588 10.312533 11.112433 13.186184 6.883900 6.951031 6.432905 9.148705 8.414352 5.376221 2.490287 11.467792 10.857229 3.116966 0.000000 8.841869 6.610045 2.133343 11.583518 12.631234 6.642038 7.400774 7.104538 5.190707 8.495157 9.234430 5.109611 4.218523 9.319674 10.612211 10.668317 11.248716 4.084133 2.871878 2.770791 1.107436 7.254971 7.461217 7.138577 6.107439 4.727552 9.002937 11.244242 4.510569 2.379173 12.475680 13.093375 0.000000 9.714818 8.052528 2.048369 13.053346 13.871455 7.642850 8.235953 8.374126 6.130378 9.752789 10.315651 5.714915 5.368124 10.718727 11.702010 12.042897 12.483713 4.431802 3.962727 3.328674 1.099867 8.165903 8.064435 8.025789 6.594723 6.044936 10.510402 12.216672 4.490609 3.681300 13.910896 14.244927 1.804804 0.000000 8.509888 7.104220 2.134284 11.861308 12.576963 6.643779 7.034382 7.321270 5.212783 8.592325 9.094445 5.134041 4.234126 9.566363 10.435658 10.833278 11.219592 4.104576 2.881132 2.782437 1.107705 7.350272 6.936135 6.645786 6.137001 4.752724 9.431551 10.928967 4.533603 2.384036 12.681060 12.930116 1.809370 1.804726 0.000000 C16H14O5 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 0 272.16819999999984 AuxInfo=1/0/N:21,12,13,18,19,14,15,7,9,20,10,6,16,17,11,8,4,5,2,3,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:35OO1OOOCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;s1s6;s2s6;s6;s8;s1s10;s9;s9;s10;s11;s4s14;s5s15s16;s12;s13;s3s18s19;s3;s6;s7;s7;s12;s13;s14;s15;s18;s19;s4;s5;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0192174 0.1175235 0.1100333 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= 11935 NPrTT= 61908 LenC2= 9843 LenP2D= 31801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 3.07D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 224 224 225 225 225 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -992.648351888270 -992.745900282321 -0.097548394051 -992.814738606487 -0.068838324166 -992.126588699866 0.688149906621 -992.898970436447 -0.772381736581 -992.951768544858 -0.052798108411 -992.959308679301 -0.007540134443 -992.960233346520 -0.000924667219 -992.960322589743 -0.000089243223 -992.960336939715 -0.000014349972 -992.960409244093 -0.000072304379 -992.960408011270 0.000001232823 -992.960409676295 -0.000001665025 -992.960409634780 0.000000041515 -992.960409695193 -0.000000060413 -992.960409697990 -0.000000002797 -992.960409698084 -0.000000000094 -992.960409698133 -0.000000000049 -992.960409698 18 9.883140330936e+02 -5.421435655644e+03 1.889575331296e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477101. IVT= 191800 IEndB= 191800 NGot= 939524096 MDV= 534872836 LenX= 534872836 LenY= 534815751 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= 28441 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523504 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411295838. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.21D+02 1.27D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 2.30D+02 2.16D+00. 105 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 8.88D-01 1.06D-01. 105 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.74D-04 2.42D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.50D-07 3.18D-05. 16 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.61D-11 7.66D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.17D-15 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 524 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.601 -8.106 167.029 -5.617 -5.884 113.131 553.589 -32.406 378.706 -27.883 -11.522 206.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2761.700S 2017-09-15T22:36:35.000+02:00 -18.82765 -18.80546 -18.79272 -18.79180 -18.75026 -9.99488 -9.98831 -9.98327 -9.97558 -9.96627 -9.96387 -9.95053 -9.92716 -9.92684 -9.92392 -9.91629 -9.91392 -9.90791 -9.90650 -9.90593 -9.90258 -1.00710 -0.98494 -0.96908 -0.96718 -0.94543 -0.79367 -0.78235 -0.73997 -0.70505 -0.69567 -0.68095 -0.67248 -0.63312 -0.61530 -0.59618 -0.55757 -0.55688 -0.53941 -0.51980 -0.51572 -0.48215 -0.47802 -0.46612 -0.45258 -0.43806 -0.42218 -0.41296 -0.41200 -0.40478 -0.40067 -0.39451 -0.38990 -0.38190 -0.37728 -0.37005 -0.35938 -0.35289 -0.35012 -0.34502 -0.33683 -0.32620 -0.32247 -0.31633 -0.31155 -0.30475 -0.29237 -0.27830 -0.27074 -0.25600 -0.22841 -0.22757 -0.20060 -0.19260 -0.18743 -0.09279 -0.03973 -0.03793 -0.02864 -0.00279 -0.00081 0.04006 0.04456 0.05916 0.08711 0.09007 0.09416 0.09728 0.10070 0.10556 0.11945 0.13571 0.14047 0.14302 0.14939 0.15505 0.15748 0.16348 0.16859 0.17243 0.17625 0.18073 0.19016 0.19119 0.20057 0.21493 0.22582 0.22898 0.23259 0.24223 0.24982 0.25255 0.26010 0.26666 0.28047 0.29154 0.29217 0.29445 0.29757 0.30617 0.31132 0.31503 0.32380 0.33320 0.33896 0.34380 0.34563 0.35735 0.36312 0.37068 0.37203 0.37953 0.38462 0.39063 0.39702 0.39859 0.40245 0.41218 0.41811 0.42022 0.42394 0.42942 0.43842 0.44649 0.45383 0.46470 0.47361 0.48266 0.49228 0.50149 0.51448 0.52021 0.52853 0.53562 0.54298 0.57078 0.58565 0.59360 0.60624 0.61908 0.63099 0.64144 0.64192 0.65277 0.66725 0.68419 0.69931 0.72115 0.74439 0.75118 0.77558 0.78174 0.79173 0.80815 0.82523 0.83869 0.84683 0.85967 0.86805 0.87714 0.88266 0.90745 0.91767 0.92656 0.94015 0.94760 0.96521 0.97949 0.98760 1.01795 1.02269 1.04316 1.04593 1.05546 1.06031 1.07529 1.08150 1.09727 1.10544 1.11839 1.13719 1.15334 1.15779 1.18105 1.18886 1.23036 1.29508 1.31980 1.37478 1.38681 1.45234 1.48823 1.66542 1.69664 1.74248 1.78665 1.79783 22.25054 22.36378 22.48282 22.51246 22.52593 22.56050 22.56961 22.57783 22.58465 22.63738 22.67914 22.69374 22.70423 22.72801 22.77166 22.78667 41.47729 41.51971 41.55502 41.55818 41.56619 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 O O O O O 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 -0.246904 -0.197940 -0.265807 -0.426667 -0.472133 -0.381150 -0.363183 0.064067 0.528413 0.225798 0.243865 -0.424797 -0.375075 -0.497340 -0.509011 0.147504 0.197431 -0.356023 -0.372065 0.315771 -0.538317 0.264980 0.247433 0.221221 0.232061 0.242623 0.300092 0.253512 0.249576 0.239770 0.383554 0.380289 0.223996 0.244918 0.219538 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 O O O O O C C C C C C C C C C C C C C C C -0.246904 -0.197940 -0.265807 -0.043113 -0.091844 -0.116171 0.105471 0.064067 0.528413 0.225798 0.243865 -0.192736 -0.132452 -0.197248 -0.255499 0.147504 0.197431 -0.106447 -0.132295 0.315771 0.150135 0.00000 5.40664332e-01 -1.37481778e+00 -1.08760131e+00 3.23600783e+02 -8.10640771e+00 1.67029449e+02 -5.61692835e+00 -5.88439535e+00 1.13130660e+02 -7.5804 -2.3624 -0.0006 -0.0005 0.0002 2.1272 25.3934 28.9969 42.4078 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.3642 28.9569 42.4026 88.7985 99.6164 115.0730 151.4201 167.6184 198.2715 208.3687 228.7746 250.1500 259.9409 262.6916 284.8028 324.5785 345.0219 373.7391 377.4527 413.6783 419.9773 422.3547 445.0859 455.0748 459.2909 480.5340 525.2495 541.9854 578.1911 606.8902 629.7136 643.1574 689.7402 694.7371 721.6083 731.2481 745.1228 768.6069 795.0152 813.9047 831.0598 831.6483 845.1311 910.6882 930.0715 940.2336 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