Gaussian 09 GINC-KIMIK2077 CBGUSER 000134739 EM64L-G09RevD.01 11-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 396.0826219999999 0 1 AuxInfo=1/0/N:20,19,21,23,18,17,24,22,25,26,16,14,13,15,12,7,9,10,11,6,8,4,3,5,2,1/E:(17,18)/CRV:4.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1,19.1,21.1,25.4,26.4/rA:41P4P4OOOOO1O1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;;s1;s2;s2;s2;;;;;;s3s12;s3;s17;s18s19;s4s18;s12s13;s12s14;s14s22;s7s15s24;s13s15s16;s17;s18;s19;s19;s20;s20;s21;s21;s23;s13;s16;s16;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20434.inp" -scrdir="/scratch/" chk=000134739.chk nprocshared=4 mem=3GB #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 000134739 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 31 31 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 4 6 7 9 10 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 4 5 6 8 5 9 10 11 17 18 21 39 25 40 41 17 22 23 22 26 36 23 24 25 26 26 37 38 19 27 20 21 28 20 29 30 31 32 33 34 24 35 25 1.6173 1.6168 1.6178 1.5012 1.6159 1.6162 1.6163 1.5002 1.4391 1.4365 1.419 0.9809 1.225 0.981 0.9809 1.4636 1.3531 1.3769 1.3355 1.3935 1.0147 1.3224 1.3664 1.4004 1.3206 1.372 1.0142 1.0142 1.5251 1.0955 1.5174 1.516 1.0973 1.5113 1.0941 1.0971 1.0934 1.0965 1.0942 1.0944 1.3644 1.0808 1.4492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 4 4 5 5 6 5 5 5 9 9 10 17 1 1 1 2 2 17 17 22 22 22 26 23 25 26 26 37 3 3 3 12 12 19 3 3 3 20 20 21 17 17 17 20 20 29 18 18 18 19 19 31 4 4 4 18 18 33 12 12 13 12 12 14 14 14 22 7 7 15 13 13 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 8 6 8 8 9 10 11 10 11 11 18 21 2 39 40 41 22 23 23 26 36 36 24 26 37 38 38 12 19 27 19 27 27 20 21 28 21 28 28 20 29 30 29 30 30 19 31 32 31 32 32 18 33 34 33 34 34 13 24 24 14 35 35 22 25 25 15 24 24 15 16 16 104.5851 104.4762 114.7033 103.2426 114.1894 114.3555 103.1131 103.3538 114.6662 103.5318 115.2391 115.313 108.0592 119.9392 131.0062 118.9052 118.9558 118.9564 128.1107 126.3883 105.501 115.9064 123.589 120.504 104.2677 121.2367 121.4585 121.1516 117.3899 109.3942 107.6615 107.8809 113.7706 106.772 111.2167 105.6444 109.8868 106.5798 113.5872 110.7696 110.0538 103.3206 114.3249 109.2224 113.1435 109.0984 107.5972 101.8934 112.9596 110.9164 113.3047 109.3996 108.2658 108.919 108.5921 109.3949 110.5122 110.4112 108.9799 129.5452 107.1198 123.335 112.4749 122.4151 125.1005 110.6365 128.942 120.4215 123.8163 121.5217 114.662 124.4385 113.3907 122.1708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 5 6 8 4 6 8 4 5 8 9 10 11 5 10 11 5 9 11 18 18 18 17 17 17 1 1 1 22 22 22 23 23 23 17 17 23 23 17 17 22 22 26 26 36 36 22 22 36 36 24 24 23 23 26 26 25 25 37 37 38 38 3 3 3 12 12 12 27 27 27 3 3 3 21 21 21 28 28 28 3 3 3 20 20 20 28 28 28 17 17 17 29 29 29 30 30 30 12 12 13 13 14 14 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 24 4 4 4 5 5 5 6 6 6 5 5 5 9 9 9 10 10 10 17 17 17 18 18 18 21 21 21 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 26 26 26 26 23 23 24 24 25 25 26 26 26 26 26 26 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 25 21 21 21 2 2 2 39 39 39 1 1 1 40 40 40 41 41 41 12 19 27 20 21 28 18 33 34 3 19 27 3 19 27 13 24 13 24 14 35 14 35 12 24 12 24 15 16 15 16 12 35 22 25 7 24 13 16 13 15 13 15 20 29 30 20 29 30 20 29 30 19 31 32 19 31 32 19 31 32 4 33 34 4 33 34 4 33 34 18 31 32 18 31 32 18 31 32 14 25 14 25 7 15 7 15 54.1392 -54.0189 179.995 66.1795 175.2416 -59.9976 -80.1172 170.7393 46.0865 173.9294 66.3382 -60.0023 174.2077 -78.3358 48.5078 -174.623 78.1016 -48.6954 -129.1457 -5.0517 115.0673 26.218 149.1191 -91.6609 179.9921 -59.6029 59.2272 -147.1687 92.3995 -30.6767 32.8749 -87.5569 149.3668 0.0848 -179.9484 -179.9516 0.0152 179.9324 0.9978 -0.032 -178.9667 179.9676 0.0057 -0.3002 179.7378 0.0044 179.9351 -179.7366 0.1941 0.0344 178.9351 -0.024 179.9648 -179.9418 -0.0052 -0.0042 -179.9291 0.091 -179.9765 179.9988 -0.0687 -17.9296 -141.3159 98.088 103.4719 -19.9144 -140.5105 -135.916 100.6976 -19.8985 -36.6245 -158.5157 79.7273 -157.1369 80.9719 -40.7851 78.408 -43.4833 -165.2402 61.4406 -57.7741 -178.4204 179.5302 60.3155 -60.3308 -55.6293 -174.8439 64.5098 32.3366 153.9899 -85.1128 156.4996 -81.8471 39.0502 -83.769 37.8842 158.7816 0.0052 -179.9847 179.9745 -0.0154 -0.0352 -179.9734 179.9527 0.0145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 246 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 41 41 41 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= 18915 NPrTT= 95855 LenC2= 14836 LenP2D= 44549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.31D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 132 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00204 0.00356 0.00441 0.00532 0.00699 0.00920 0.01233 0.01343 0.01529 0.01592 0.01793 0.02055 0.02082 0.02296 0.02300 0.02396 0.02482 0.02854 0.03009 0.03133 0.03426 0.04209 0.04270 0.04775 0.05198 0.05520 0.05768 0.05808 0.05993 0.06574 0.06724 0.07023 0.07110 0.07615 0.07959 0.08358 0.08918 0.09968 0.10690 0.11437 0.11730 0.12620 0.13135 0.13460 0.14117 0.14369 0.15010 0.15556 0.15816 0.16046 0.16129 0.16369 0.17229 0.18341 0.19011 0.19429 0.19894 0.21337 0.22067 0.23819 0.24012 0.24576 0.24908 0.25079 0.25129 0.25471 0.25603 0.26903 0.27740 0.29131 0.29924 0.30281 0.31078 0.31937 0.34016 0.34077 0.34096 0.34153 0.34374 0.34435 0.34505 0.34597 0.35166 0.35763 0.36282 0.36422 0.38254 0.38365 0.39660 0.40772 0.42895 0.44099 0.44315 0.45283 0.45454 0.45806 0.45988 0.47755 0.47827 0.49241 0.50797 0.50897 0.51247 0.51854 0.53866 0.57450 0.59771 0.60494 0.69147 0.74881 0.75355 0.79452 0.93190 1.25150 1.83411 5.94004 RFO step: Lambda=-4.60072379D-07. 1 2 3 0.00177500 0.00000147 0.00000000 0.00000110 0.00000084 0.00000084 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.23563 3.38133 3.21955 2.96694 3.27896 3.20581 3.15380 3.02507 2.85780 2.85717 2.80211 1.93093 2.37914 1.87531 2.05408 2.74245 2.65042 2.70467 2.61644 2.68425 1.95871 2.51621 2.66815 2.71289 2.50094 2.60872 1.92140 1.92182 2.91117 2.08743 2.91445 2.90595 2.08977 2.92576 2.07865 2.08555 2.08223 2.08863 2.08833 2.08360 2.64887 2.05304 2.79730 1.75945 1.79340 1.98044 1.78434 1.98179 2.11902 1.89174 1.74224 1.92804 1.76700 2.01799 2.08883 1.94627 2.14931 2.18979 1.99410 2.00704 1.97547 2.19217 2.25695 1.83100 1.99625 2.14907 2.09589 1.84875 2.14477 2.14999 2.03210 2.09974 1.92509 1.79728 1.82916 2.01486 1.90445 1.98085 1.79152 1.93517 1.86702 2.01104 1.94667 1.90514 1.81485 1.96646 1.89357 1.98447 1.92174 1.88102 1.80693 1.93816 1.93014 1.96054 1.93766 1.89027 1.94801 1.94353 1.79405 1.94765 1.91819 1.90613 2.24822 1.87439 2.16058 1.95823 2.13813 2.18674 1.91215 2.27124 2.09977 2.12211 2.18195 1.97910 2.18450 2.00547 2.09320 1.16348 -0.67493 -2.99464 -2.19993 -0.35430 1.95913 2.50010 0.68093 -1.54773 -2.41340 2.02969 -0.18591 1.53900 -2.92135 -0.63603 -0.33159 -2.27155 1.77111 -1.98660 0.17293 2.24900 0.25155 2.40833 -1.79930 -1.68881 0.50061 2.53943 -1.26142 2.99412 0.73900 1.97728 -0.05036 -2.30548 0.09683 -3.04278 -3.12247 0.02111 3.03900 -0.08834 -0.02092 3.13493 -3.10360 0.03572 0.34587 -2.79800 -0.00618 3.14149 2.83776 -0.29775 0.01164 3.13850 0.00233 -3.13153 -3.09591 0.05246 -0.04009 3.09514 -0.10151 3.04582 3.09603 -0.03982 -0.52810 -2.68480 1.51716 1.57079 -0.58590 -2.66713 -2.49526 1.63122 -0.45000 -0.57249 -2.68002 1.50409 -2.67779 1.49786 -0.60121 1.42094 -0.68659 -2.78566 1.81429 -0.37285 -2.49015 -2.44396 1.65208 -0.46522 -0.23813 -2.42528 1.74061 0.69701 2.78931 -1.37439 2.84193 -1.34895 0.77054 -1.32858 0.76373 2.88322 -0.01530 3.11945 3.12815 -0.02029 -0.02482 3.10972 3.12522 -0.02343 -0.00006 -0.00010 -0.00020 -0.00001 0.00005 0.00019 0.00007 -0.00012 -0.00004 -0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00007 0.00003 -0.00001 0.00002 0.00003 -0.00003 -0.00007 0.00000 -0.00003 0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00015 0.00000 0.00003 0.00003 0.00009 -0.00002 -0.00002 0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00022 0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00013 0.00003 0.00005 0.00004 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 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0.00140 0.00052 0.00045 0.00045 -0.00001 -0.00008 -0.00009 -0.00014 -0.00050 0.00029 -0.00007 0.00050 0.00067 0.00005 0.00022 -0.00014 0.00028 -0.00092 -0.00050 -0.00025 -0.00043 0.00052 0.00034 -0.00001 -0.00019 -0.00003 -0.00032 0.00040 0.00031 -0.00006 0.00013 0.00003 -0.00014 -0.00017 -0.00033 0.00057 0.00058 0.00058 0.00055 0.00056 0.00056 0.00056 0.00057 0.00057 -0.00079 -0.00078 -0.00091 -0.00060 -0.00059 -0.00071 -0.00073 -0.00073 -0.00085 0.00208 0.00210 0.00207 0.00194 0.00196 0.00193 0.00210 0.00211 0.00208 0.00014 0.00019 0.00023 0.00019 0.00025 0.00029 0.00011 0.00016 0.00020 0.00006 0.00032 -0.00028 -0.00002 -0.00005 0.00004 -0.00037 -0.00027 -0.00004 0.00008 -0.00052 -0.00002 0.00042 0.00050 0.00013 -0.00035 -0.00045 -0.00003 -0.00050 -0.00021 -0.00001 0.00009 -0.00025 0.00016 -0.00003 0.00003 0.00001 -0.00010 -0.00012 0.00001 -0.00007 0.00014 0.00002 0.00003 0.00000 0.00000 0.00010 0.00002 0.00000 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00006 0.00002 0.00007 -0.00001 -0.00004 -0.00027 -0.00024 -0.00008 0.00013 0.00064 -0.00024 -0.00019 -0.00053 0.00016 0.00000 0.00018 0.00024 0.00011 -0.00010 -0.00040 0.00038 -0.00042 -0.00026 -0.00005 -0.00002 0.00000 0.00006 0.00000 0.00020 0.00002 -0.00005 0.00000 -0.00006 0.00005 0.00013 0.00014 0.00005 0.00001 -0.00022 -0.00007 -0.00004 0.00009 -0.00009 -0.00001 0.00014 -0.00009 -0.00002 -0.00003 0.00005 -0.00007 0.00010 -0.00002 0.00010 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00003 0.00015 0.00014 -0.00007 -0.00017 -0.00007 0.00007 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00004 -0.00005 -0.00172 -0.00172 -0.00116 -0.00157 -0.00186 -0.00162 0.00088 0.00120 0.00036 0.00130 0.00156 0.00151 0.00203 0.00140 0.00184 0.00117 0.00152 0.00111 -0.00046 -0.00030 -0.00030 0.00007 0.00008 -0.00003 0.00122 0.00126 0.00132 -0.00109 -0.00136 -0.00108 -0.00005 -0.00033 -0.00004 0.00103 0.00079 0.00020 -0.00004 -0.00079 -0.00093 0.00009 -0.00005 0.00048 0.00075 -0.00048 -0.00020 -0.00066 -0.00074 0.00022 0.00015 -0.00010 0.00005 0.00007 -0.00012 0.00085 0.00082 -0.00015 -0.00007 -0.00049 -0.00057 -0.00030 -0.00037 0.00042 0.00054 0.00055 0.00068 0.00080 0.00081 0.00031 0.00043 0.00044 0.00018 0.00016 0.00021 0.00011 0.00009 0.00013 0.00012 0.00010 0.00014 0.00109 0.00093 0.00118 0.00110 0.00094 0.00118 0.00120 0.00104 0.00129 -0.00042 -0.00040 -0.00043 -0.00051 -0.00049 -0.00052 -0.00051 -0.00049 -0.00052 -0.00001 0.00015 -0.00024 -0.00007 -0.00053 -0.00050 -0.00074 -0.00071 3.23558 3.38142 3.21903 2.96692 3.27938 3.20631 3.15393 3.02472 2.85735 2.85714 2.80161 1.93072 2.37913 1.87540 2.05383 2.74261 2.65039 2.70470 2.61645 2.68415 1.95859 2.51622 2.66808 2.71303 2.50096 2.60875 1.92140 1.92182 2.91127 2.08745 2.91445 2.90611 2.08976 2.92574 2.07865 2.08554 2.08224 2.08863 2.08838 2.08362 2.64894 2.05303 2.79726 1.75918 1.79316 1.98036 1.78447 1.98243 2.11878 1.89155 1.74171 1.92820 1.76700 2.01818 2.08908 1.94639 2.14921 2.18939 1.99448 2.00662 1.97522 2.19212 2.25693 1.83100 1.99631 2.14907 2.09609 1.84877 2.14471 2.14999 2.03203 2.09980 1.92522 1.79742 1.82921 2.01487 1.90423 1.98078 1.79148 1.93526 1.86693 2.01102 1.94680 1.90505 1.81483 1.96643 1.89362 1.98440 1.92184 1.88100 1.80704 1.93813 1.93011 1.96052 1.93764 1.89027 1.94803 1.94368 1.79420 1.94757 1.91802 1.90607 2.24829 1.87438 2.16052 1.95821 2.13813 2.18675 1.91215 2.27123 2.09978 2.12207 2.18201 1.97909 2.18451 2.00551 2.09315 1.16175 -0.67665 -2.99580 -2.20150 -0.35616 1.95752 2.50099 0.68212 -1.54737 -2.41210 2.03125 -0.18440 1.54103 -2.91995 -0.63420 -0.33042 -2.27003 1.77222 -1.98706 0.17263 2.24871 0.25162 2.40841 -1.79933 -1.68759 0.50186 2.54075 -1.26251 2.99276 0.73793 1.97723 -0.05069 -2.30552 0.09786 -3.04199 -3.12227 0.02106 3.03821 -0.08927 -0.02084 3.13487 -3.10312 0.03647 0.34539 -2.79820 -0.00684 3.14075 2.83798 -0.29761 0.01154 3.13855 0.00240 -3.13164 -3.09506 0.05329 -0.04024 3.09507 -0.10200 3.04525 3.09574 -0.04019 -0.52768 -2.68426 1.51771 1.57148 -0.58510 -2.66632 -2.49495 1.63165 -0.44956 -0.57231 -2.67986 1.50430 -2.67768 1.49795 -0.60108 1.42106 -0.68649 -2.78552 1.81538 -0.37192 -2.48897 -2.44286 1.65302 -0.46403 -0.23694 -2.42424 1.74190 0.69659 2.78892 -1.37482 2.84142 -1.34944 0.77002 -1.32909 0.76324 2.88269 -0.01531 3.11960 3.12791 -0.02036 -0.02535 3.10922 3.12448 -0.02414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000215 0.000036 0.008269 0.001775 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.403874e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 1 2 2 2 2 3 3 4 6 7 9 10 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 18 19 19 19 20 20 21 21 22 23 24 4 5 6 8 5 9 10 11 17 18 21 39 25 40 41 17 22 23 22 26 36 23 24 25 26 26 37 38 19 27 20 21 28 20 29 30 31 32 33 34 24 35 25 1.7122 1.7893 1.7037 1.57 1.7351 1.6964 1.6689 1.6008 1.5123 1.512 1.4828 1.0218 1.259 0.9924 1.087 1.4512 1.4025 1.4312 1.3846 1.4204 1.0365 1.3315 1.4119 1.4356 1.3234 1.3805 1.0168 1.017 1.5405 1.1046 1.5423 1.5378 1.1059 1.5482 1.1 1.1036 1.1019 1.1053 1.1051 1.1026 1.4017 1.0864 1.4803 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 4 4 4 5 5 6 5 5 5 9 9 10 17 1 1 1 2 2 17 17 22 22 22 26 23 25 26 26 37 3 3 3 12 12 19 3 3 3 20 20 21 17 17 17 20 20 29 18 18 18 19 19 31 4 4 4 18 18 33 12 12 13 12 12 14 14 14 22 7 7 15 13 13 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 9 10 12 12 12 13 13 13 14 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 5 6 8 6 8 8 9 10 11 10 11 11 18 21 2 39 40 41 22 23 23 26 36 36 24 26 37 38 38 12 19 27 19 27 27 20 21 28 21 28 28 20 29 30 29 30 30 19 31 32 31 32 32 18 33 34 33 34 34 13 24 24 14 35 35 22 25 25 15 24 24 15 16 16 100.8089 102.7544 113.4708 102.2351 113.5484 121.4109 108.3885 99.823 110.4686 101.2418 115.6226 119.6814 111.5133 123.1463 125.4657 114.2536 114.995 113.1864 125.6018 129.3139 104.9084 114.3767 123.1326 120.0859 105.9253 122.886 123.1852 116.4306 120.3064 110.2997 102.9764 104.8033 115.4432 109.1168 113.4944 102.6466 110.8769 106.9723 115.2238 111.5358 109.1563 103.9834 112.6697 108.4937 113.7019 110.1076 107.7744 103.5297 111.0481 110.5891 112.3306 111.0197 108.3046 111.6125 111.3562 102.7917 111.5918 109.9039 109.2135 128.8133 107.3945 123.7921 112.1981 122.5056 125.2908 109.5583 130.1323 120.308 121.588 125.0167 113.394 125.1627 114.905 119.9314 -DE/DX = -0.0001|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 5 6 8 4 6 8 4 5 8 9 10 11 5 10 11 5 9 11 18 18 18 17 17 17 1 1 1 22 22 22 23 23 23 17 17 23 23 17 17 22 22 26 26 36 36 22 22 36 36 24 24 23 23 26 26 25 25 37 37 38 38 3 3 3 12 12 12 27 27 27 3 3 3 21 21 21 28 28 28 3 3 3 20 20 20 28 28 28 17 17 17 29 29 29 30 30 30 12 12 13 13 14 14 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 24 24 24 4 4 4 5 5 5 6 6 6 5 5 5 9 9 9 10 10 10 17 17 17 18 18 18 21 21 21 17 17 17 17 17 17 22 22 22 22 23 23 23 23 22 22 22 22 26 26 26 26 23 23 24 24 25 25 26 26 26 26 26 26 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 20 20 20 20 20 20 20 20 20 24 24 24 24 25 25 25 21 21 21 2 2 2 39 39 39 1 1 1 40 40 40 41 41 41 12 19 27 20 21 28 18 33 34 3 19 27 3 19 27 13 24 13 24 14 35 14 35 12 24 12 24 15 16 15 16 12 35 22 25 7 24 13 16 13 15 13 15 20 29 30 20 29 30 20 29 30 19 31 32 19 31 32 19 31 32 4 33 34 4 33 34 4 33 34 18 31 32 18 31 32 18 31 32 14 25 14 25 7 15 7 66.6623 -38.6706 -171.5801 -126.0468 -20.3 112.2501 143.2453 39.0142 -88.6786 -138.2777 116.2926 -10.6517 88.1784 -167.3809 -36.4421 -18.999 -130.1502 101.4771 -113.8238 9.9082 128.8585 14.4125 137.9869 -103.0922 -96.7618 28.6828 145.4984 -72.2742 171.5505 42.3418 113.2898 -2.8856 -132.0943 5.548 -174.3385 -178.9041 1.2094 174.1217 -5.0614 -1.1989 179.618 -177.8231 2.0466 19.8169 -160.3135 -0.3543 179.994 162.5916 -17.0601 0.6669 179.8229 0.1337 -179.4232 -177.3825 3.006 -2.2971 177.3384 -5.816 174.5126 177.3897 -2.2817 -30.258 -153.8277 86.927 89.9998 -33.5699 -152.8152 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.0826219999999 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1.16888 0.24392 0.20309 0.47193 1.17440 0.81407 0.75087 0.54712 0.76751 0.83231 0.95418 -0.00291 0.06962 0.15257 1.17437 0.81400 0.74736 0.52362 0.85529 0.86937 0.86052 -0.02716 0.09316 0.08658 1.17422 0.81417 0.72784 0.61311 0.90627 0.90906 0.88832 0.15514 0.14231 0.15277 1.17420 0.81421 0.72679 0.61902 0.85711 0.94618 0.90258 0.07482 0.28930 0.10877 1.17431 0.81407 0.74743 0.62414 0.88669 0.97362 0.77213 0.09359 0.17385 0.06284 1.17405 0.81406 0.76462 0.08190 0.83942 0.94510 0.90151 -0.07122 0.04269 0.15433 1.17431 0.81412 0.77760 0.42029 0.97200 0.79798 0.83871 0.12694 0.12200 0.20148 1.17413 0.81395 0.75549 0.39576 0.91675 0.88429 0.88142 0.02006 0.15182 0.22313 1.17439 0.81400 0.79096 0.22024 0.89584 0.87131 0.78796 0.23515 0.05840 0.15650 1.17438 0.81438 0.78138 0.15443 0.82050 0.89597 0.83136 0.15631 0.08553 0.13541 0.52589 0.25358 0.52106 0.25039 0.51319 0.21763 0.51684 0.25086 0.51557 0.22674 0.51521 0.24084 0.51554 0.24280 0.51748 0.24491 0.51163 0.20456 0.49656 0.20164 0.49860 0.20400 0.48474 0.16177 0.46088 0.11444 0.46245 0.11498 0.46347 0.12021 2.1831 -11.9849 0.1779 12.1834 -189.3295 -132.7765 -169.6646 45.0181 -28.5766 7.6146 -25.4060 31.1471 -5.7411 45.0181 -28.5766 7.6146 -265.6061 -13.8241 -14.4943 106.4640 -308.9910 60.8697 -124.2681 -8.3459 29.1038 31.2844 -14196.1236 -2527.4352 -862.1678 429.9884 -844.8186 411.0243 57.0746 -94.3692 24.3823 -2555.2776 -2620.4523 -584.1184 -43.2149 -80.7178 55.6517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.0826219999999 AuxInfo=1/0/N:20,19,21,23,18,17,24,22,25,26,16,14,13,15,12,7,9,10,11,6,8,4,3,5,2,1/E:(17,18)/CRV:4.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1,19.1,21.1,25.4,26.4/rA:41P4P4OOOOO1O1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;;s1;s2;s2;s2;;;;;;s3s12;s3;s17;s18s19;s4s18;s12s13;s12s14;s14s22;s7s15s24;s13s15s16;s17;s18;s19;s19;s20;s20;s21;s21;s23;s13;s16;s16;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.132933 0.000000 4.019054 3.563087 0.000000 1.712220 4.164115 3.422555 0.000000 1.789324 1.735149 3.260014 2.698608 0.000000 1.703713 3.212982 4.187025 2.668779 2.719635 0.000000 9.497664 8.058017 6.720907 9.313416 8.970158 8.436263 0.000000 1.570039 4.162745 5.480976 2.745558 2.812734 2.855839 11.030821 0.000000 4.377628 1.696441 4.746496 5.469247 2.783130 4.759863 9.098015 5.015463 0.000000 4.037690 1.668918 2.454081 4.464013 2.604633 4.031259 6.870172 5.337386 2.601364 0.000000 3.344683 1.600800 4.521685 4.636615 2.741522 2.699632 7.921351 4.276926 2.790914 2.827309 0.000000 6.202904 5.286077 2.432263 5.569497 5.509997 5.886557 4.691498 7.741379 6.394048 3.808570 5.940864 0.000000 6.310608 4.270734 3.404576 6.359712 5.270770 5.747264 4.179811 7.790800 5.114877 2.839709 4.706442 2.513653 0.000000 7.915613 7.123732 4.572294 7.253445 7.487792 7.229617 3.113240 9.480072 8.329554 5.753312 7.407542 2.293781 3.626124 0.000000 8.223534 6.212631 5.648487 8.351856 7.398963 7.278437 2.353601 9.697438 7.026131 5.069991 6.150424 4.145804 2.436062 3.808956 0.000000 7.455959 4.807671 5.459662 7.965994 6.314717 6.716326 4.693380 8.764946 5.196049 3.911920 4.840948 4.863204 2.361120 5.521311 2.341024 0.000000 5.530292 4.739668 1.512282 4.815478 4.678714 5.613365 6.089882 6.980449 5.707850 3.287379 5.719320 1.451241 3.118757 3.698443 5.237083 5.401113 0.000000 3.673484 4.367842 1.511950 2.498636 3.442171 4.167628 7.828333 4.990346 5.583845 3.689798 5.263046 3.461773 4.871915 5.367851 7.007775 6.931457 2.499996 0.000000 6.021532 5.862120 2.388827 4.920928 5.397968 6.347925 7.143079 7.354555 6.802745 4.581723 6.905656 2.529879 4.632259 4.339770 6.616313 6.932235 1.540527 2.427526 0.000000 5.147840 5.771566 2.384452 3.782734 4.972199 5.504756 7.672711 6.425135 6.940652 4.827508 6.643302 3.227464 5.297279 4.830006 7.243471 7.571651 2.433714 1.542263 1.548244 0.000000 2.811916 4.397335 2.511534 1.482814 3.327600 3.079947 8.098318 4.130936 5.851588 4.180616 4.878442 4.307571 5.466788 5.857890 7.369000 7.335051 3.726056 1.537763 3.807802 2.600896 0.000000 6.544106 5.096698 3.181935 6.246299 5.743863 5.972634 3.673049 8.093272 6.142032 3.628254 5.535006 1.402543 1.384562 2.298574 2.759902 3.596927 2.538320 4.466343 3.867348 4.527773 5.101257 0.000000 7.139359 6.577971 3.576285 6.308273 6.697733 6.700191 4.355786 8.679503 7.779712 5.181902 7.077329 1.431248 3.608685 1.331521 4.566562 5.830049 2.605096 4.223537 3.033818 3.549230 4.895801 2.246886 0.000000 7.592480 6.318616 4.386064 7.226909 6.979444 6.819146 2.432076 9.157797 7.425645 4.950065 6.530743 2.259958 2.457780 1.411923 2.437141 4.133518 3.665069 5.494575 4.738431 5.321711 5.970747 1.401724 2.190471 0.000000 8.449858 6.878467 5.590395 8.309028 7.807682 7.491185 1.258984 9.985796 7.886802 5.636516 6.860019 3.665957 2.921683 2.622782 1.435598 3.682360 4.997248 6.790395 6.175383 6.754553 7.143425 2.500047 3.644018 1.480267 0.000000 7.280104 5.028407 4.775013 7.512561 6.284318 6.496096 3.561345 8.717897 5.742011 3.854749 5.135810 3.717010 1.420444 4.146728 1.323441 1.380476 4.512944 6.220657 6.001432 6.650086 6.662097 2.357564 4.534055 2.753806 2.423973 0.000000 5.927917 4.617323 2.088255 5.426779 4.770824 6.110246 6.326185 7.313665 5.283377 3.044308 5.762178 2.091955 2.942011 4.281722 5.179325 5.018930 1.104620 3.243721 2.224906 3.355504 4.537325 2.746727 3.355932 3.997259 5.168715 4.306848 0.000000 3.585502 4.352105 2.117795 2.485892 3.178949 4.498505 8.758681 4.679338 5.320640 3.848153 5.456553 4.284609 5.487584 6.335462 7.765439 7.423269 3.079165 1.105856 2.863508 2.203095 2.168799 5.256807 5.157034 6.394911 7.668227 6.858249 3.537922 0.000000 7.039231 6.837439 3.345948 5.882882 6.464763 7.249948 6.935232 8.394103 7.779014 5.467811 7.814746 2.688590 5.014281 3.993754 6.720684 7.339290 2.211193 3.417153 1.099972 2.230730 4.667408 4.041066 2.718414 4.641044 6.094608 6.287566 2.822045 3.920363 0.000000 6.223896 5.991038 2.841734 5.167708 5.434307 6.802698 8.022238 7.428368 6.699976 4.762792 7.219504 3.401994 5.182590 5.324713 7.310527 7.364112 2.160972 2.795357 1.103626 2.188580 4.305222 4.625871 4.051372 5.615640 7.003691 6.573237 2.376054 2.796218 1.780197 0.000000 5.552762 6.527930 3.331524 4.021388 5.509910 6.126654 8.706829 6.648753 7.616825 5.706711 7.453651 4.278344 6.367996 5.781308 8.335952 8.631275 3.406648 2.193935 2.215295 1.101868 3.083767 5.607519 4.485672 6.372133 7.820388 7.734756 4.207426 2.444061 2.721233 2.468238 0.000000 5.464285 6.198647 2.856557 4.092760 5.508900 5.520700 7.144314 6.801603 7.525774 5.263922 6.843700 3.127721 5.337647 4.255991 7.003297 7.626912 2.839953 2.190673 2.201414 1.105254 2.705667 4.384972 3.068788 4.925346 6.347409 6.586804 3.905087 3.095942 2.506927 3.099569 1.789042 0.000000 2.913117 4.114998 2.552299 2.147893 3.424948 2.545822 7.286124 4.374027 5.720472 3.895397 4.306236 3.993479 4.883803 5.322741 6.576647 6.638466 3.749846 2.199240 4.175453 3.162906 1.105094 4.547915 4.559597 5.316136 6.367024 5.947185 4.577206 3.014955 4.953560 4.837222 3.872572 2.997910 0.000000 3.583898 5.489153 3.378133 2.034314 4.353579 3.813677 8.539907 4.694885 6.940837 5.256134 5.885885 4.836925 6.306202 6.124732 8.076977 8.262834 4.350332 2.175982 4.109748 2.653827 1.102596 5.756587 5.142823 6.462319 7.686760 7.489313 5.269810 2.777112 4.813742 4.657879 2.861268 2.522428 1.799700 0.000000 7.391576 7.204359 3.906049 6.333733 7.083861 7.089903 5.263650 8.879844 8.425987 5.862651 7.771736 2.213590 4.613530 2.150520 5.647103 6.883432 2.943160 4.185239 2.790010 3.158867 4.884613 3.287074 1.086423 3.247192 4.668632 5.606810 3.802771 5.094530 2.231767 3.824382 3.917911 2.573056 4.731670 4.923009 0.000000 5.541042 3.303821 2.921618 5.726651 4.350881 5.140939 5.181042 6.965699 4.101675 1.832559 3.932520 2.858822 1.036505 4.421776 3.335972 2.565614 2.988980 4.417175 4.523351 5.099571 5.020626 2.135450 4.158213 3.386918 3.927566 2.137316 2.696366 4.885739 5.110901 4.931018 6.128090 5.304449 4.522812 5.966405 5.058558 0.000000 7.029337 4.162517 5.232333 7.641173 5.732819 6.471194 5.617411 8.257261 4.314007 3.355798 4.380111 5.041373 2.574818 6.075274 3.275467 1.016760 5.304264 6.698826 6.828659 7.472119 7.158799 3.944018 6.181612 4.748626 4.531902 2.115666 4.798001 7.051602 7.350583 7.129578 8.487341 7.664576 6.559515 8.154206 7.184167 2.377242 0.000000 8.261518 5.613795 6.438690 8.845615 7.182353 7.409576 4.744412 9.532909 5.934457 4.867184 5.452006 5.729857 3.277898 6.107121 2.504991 1.016981 6.368881 7.895524 7.893218 8.521356 8.224663 4.397481 6.578090 4.695464 3.938453 2.046892 6.005823 8.412804 8.251661 8.352602 9.592400 8.517852 7.467767 9.134142 7.652915 3.569137 1.763985 0.000000 2.318822 2.696270 4.409213 3.522357 2.767210 1.021806 8.152218 3.355510 4.198967 3.685659 1.789290 5.963084 5.386042 7.283089 6.800984 6.030973 5.774127 4.708598 6.713596 6.069038 3.842179 5.822086 6.875131 6.681998 7.188413 5.976368 6.135099 5.030446 7.611400 7.155480 6.788539 6.109461 3.203263 4.680101 7.403135 4.750425 5.759288 6.663045 0.000000 4.614733 2.299000 5.622515 5.916001 3.243176 4.994602 9.836175 4.983274 0.992372 3.510109 2.947627 7.318283 5.967608 9.200333 7.734621 5.815518 6.658339 6.358974 7.730093 7.774692 6.469788 7.025598 8.684174 8.269116 8.653176 6.478025 6.268648 6.061348 8.724316 7.624034 8.415326 8.341438 6.324116 7.538353 9.333269 4.977824 4.933183 6.451480 4.370240 0.000000 3.749272 2.322774 1.380529 3.766523 2.533179 3.870073 6.820378 5.159347 3.435714 1.086973 3.440226 3.139617 2.976308 5.233261 5.315257 4.594688 2.419107 2.629276 3.594176 3.743231 3.282362 3.340084 4.473259 4.672749 5.609027 4.226454 2.428582 2.882649 4.529914 3.837588 4.625117 4.212652 3.127406 4.321607 5.022202 2.151442 4.189523 5.578214 3.798306 4.332932 0.000000 0.2617226 0.1225767 0.0977741 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= 288 288 288 288 288 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 18915 NPrTT= 95855 LenC2= 15717 LenP2D= 47333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.44D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 294 294 294 294 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2020.46346922351 -2018.32405060718 2.139418616327 -2020.25210094145 -1.928050334266 -2018.49604755533 1.756053386124 -2021.47337686689 -2.977329311565 -2021.45090428451 0.022472582381 -2021.48469758598 -0.033793301467 -2021.48647239685 -0.001774810871 -2021.48661173869 -0.000139341846 -2021.48663956277 -0.000027824079 -2021.48664724607 -0.000007683295 -2021.48665288753 -0.000005641466 -2021.48670357643 -0.000050688898 -2021.48670301716 0.000000559272 -2021.48670467838 -0.000001661218 -2021.48670776279 -0.000003084414 -2021.48670807408 -0.000000311292 -2021.48670809024 -0.000000016154 -2021.48670809138 -0.000000001145 -2021.48670809146 -0.000000000075 -2021.48670809141 0.000000000044 -2021.48670809 21 2.016692630142e+03 -1.053047760573e+04 3.608024274320e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 8.58905214e-01 -4.71521801e+00 6.99853366e-02 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 15 15 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013742366 -0.012200433 0.017556435 0.007274213 0.019399431 -0.002767731 -0.007990172 0.018777014 0.011220847 -0.029959242 -0.019075965 0.025505471 0.017827284 0.011014487 -0.041807558 0.024829047 -0.022661853 -0.046258791 -0.021127958 0.051707669 -0.015494090 0.028334736 0.010076855 0.071772558 0.018852342 0.023544324 -0.044846569 0.030493251 0.015719439 0.040535985 -0.085431648 -0.020064814 0.008246568 0.023617716 -0.021328312 0.004715451 -0.022670840 -0.031142493 0.018978764 0.014084309 0.020429649 -0.013338047 -0.019673055 -0.016563826 0.012092389 -0.010853990 -0.009757459 0.006753288 -0.015807275 0.005886680 0.009266724 0.022068524 -0.007204663 -0.003741236 -0.009448034 -0.015961526 -0.003227617 0.007610429 -0.000509257 -0.015915950 -0.019220404 -0.005351655 -0.018670322 0.013141387 -0.001444526 -0.001862269 0.032626654 0.012691748 -0.019065815 -0.023028718 0.015714850 -0.000258494 0.018492803 -0.017570715 0.002634316 -0.011132511 0.009254491 -0.000348491 -0.005481979 -0.003527288 0.007963954 0.006346671 -0.009232230 0.001454687 -0.004139599 0.003259067 -0.001122743 -0.002064785 -0.005475641 0.002573661 0.001674103 -0.004551895 -0.002518313 0.003140533 0.004872476 -0.004120540 -0.005762382 0.005420418 -0.006462302 0.002464226 -0.006410899 -0.007368165 0.004215186 0.001234221 0.003571274 0.002348227 -0.004470102 0.001558340 -0.000390670 -0.002508343 0.001418669 0.000385016 0.006171342 -0.002522615 0.004163181 0.000078597 0.001876187 -0.002885510 0.001389909 -0.003643913 -0.000663431 0.000371228 0.005666000 0.085431648 0.018737968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2021.60715548871 -2021.60716997252 -0.000014483813 -2021.60716015586 0.000009816662 -2021.60709554972 0.000064606133 -2021.60709382537 0.000001724352 -2021.60709698476 -0.000003159393 -2021.60709851385 -0.000001529088 -2021.60709888595 -0.000000372100 -2021.60709889506 -0.000000009111 -2021.60709889583 -0.000000000771 -2021.60709889594 -0.000000000109 -2021.60709889604 -0.000000000097 -2021.60709890 12 2.013694091589e+03 -1.069609025271e+04 3.691376046536e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303212 IEndB= 303212 NGot= 402653184 MDV= 402460555 LenX= 402460555 LenY= 402366478 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. Fock matrices will be formed incrementally for 20 cycles. 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74227 1.22729 0.95424 1.02754 1.04418 0.22358 1.83102 1.82854 1.82818 0.16451 0.16592 0.16587 0.57580 0.53986 0.53613 0.17749 0.28217 0.26361 0.74224 1.22736 0.95320 1.02880 1.04740 0.17940 1.82833 1.83100 1.82910 0.16606 0.16487 0.16582 0.53405 0.57410 0.54479 0.28151 0.17927 0.27521 1.13229 0.85953 0.92453 0.92607 0.96103 1.23174 1.24466 0.22353 0.46391 0.47339 1.13244 0.85935 0.94179 0.94194 1.13040 1.17974 1.09179 0.39392 0.46563 0.35918 1.13249 0.85936 0.93230 0.98769 1.06893 1.14620 1.17213 0.45147 0.50677 0.50085 1.13236 0.85949 0.93589 0.96456 1.23580 1.04444 1.15604 0.52020 0.34424 0.49606 1.13254 0.85914 0.97788 0.85922 1.03117 1.16473 1.17096 0.32704 0.36409 0.32404 1.13278 0.85893 0.97926 0.99724 0.96243 1.19736 1.13820 0.33704 0.47974 0.45166 1.13238 0.85945 0.94502 0.94895 1.20549 1.24517 0.98539 0.49083 0.50433 0.30976 1.13230 0.85953 0.92525 0.97511 1.08908 1.19131 1.17212 0.47703 0.48456 0.47528 1.13268 0.85912 0.95975 1.00658 1.17368 0.97097 1.18086 0.50226 0.35136 0.49938 1.15920 0.83096 0.82902 0.69814 1.10087 1.00209 0.98929 0.32671 0.15944 0.07973 1.15907 0.83118 0.82054 0.74214 1.09120 1.04089 1.00940 0.33234 0.24619 0.19329 1.15988 0.83017 0.89677 0.77893 0.90182 0.89592 1.08981 0.19148 0.02044 0.24253 1.15966 0.83045 0.87797 0.71485 0.97326 1.06581 0.91910 0.25185 0.31620 -0.05835 1.15904 0.83138 0.81879 0.73095 1.14878 1.04891 0.96205 0.44061 0.29859 0.18180 1.17452 0.81407 0.75208 0.58262 0.73689 0.84213 0.92931 0.02410 0.05018 0.16910 1.17455 0.81400 0.75556 0.53735 0.78607 0.84790 0.88383 -0.04094 0.04431 0.09044 1.17424 0.81419 0.72263 0.67729 0.88778 0.87946 0.91511 0.13219 0.11027 0.19994 1.17426 0.81421 0.72477 0.65510 0.85485 0.92340 0.89838 0.10689 0.24404 0.11669 1.17441 0.81411 0.74773 0.65399 0.77888 0.96985 0.83890 0.08634 0.15360 0.12609 1.17424 0.81412 0.76403 0.18553 0.87842 0.84401 0.87976 0.12070 -0.00997 -0.03170 1.17438 0.81422 0.77478 0.43418 0.86075 0.92402 0.79422 0.19712 0.15856 0.11338 1.17426 0.81402 0.75253 0.44922 0.88958 0.90256 0.82882 0.16147 0.05020 0.13793 1.17450 0.81405 0.78847 0.26786 0.80129 0.85189 0.84609 0.16529 0.19942 0.07724 1.17444 0.81440 0.78373 0.17620 0.82707 0.81637 0.88321 0.17797 0.18973 -0.00135 0.51437 0.19652 0.51028 0.22020 0.51018 0.21860 0.51113 0.23144 0.50960 0.22113 0.51179 0.23203 0.50296 0.22496 0.50959 0.23537 0.51331 0.22219 0.46729 0.12511 0.49137 0.18758 0.48357 0.16213 0.43022 0.13133 0.46332 0.12373 0.41147 0.10994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P P O O O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H 1.421791 1.447513 -0.440668 -0.496184 -0.758193 -0.689095 -0.210805 -0.534648 -0.626776 -0.781575 -0.636641 -0.175457 -0.466231 -0.007743 -0.050786 -0.620905 -0.074997 0.106924 -0.513097 -0.512582 -0.343903 0.380854 -0.245599 -0.160593 0.013883 0.158231 0.289110 0.269521 0.271221 0.257421 0.269268 0.256184 0.272078 0.255034 0.264499 0.407598 0.321050 0.354306 0.438444 0.412957 0.478591 0.00000 1.28397200e+00 -3.73947267e+00 2.03325260e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2635 -9.5048 5.1680 11.3004 -235.1345 -159.8354 -162.7653 21.7016 -35.5825 33.2453 -49.2228 26.0763 23.1464 21.7016 -35.5825 33.2453 -149.6152 -60.5735 101.5352 1.5368 -59.9621 72.6590 66.0586 7.1029 -5.4596 -49.2145 -9972.1699 -2612.0098 -3190.8914 1282.6042 -1927.2640 845.2804 -222.1238 -1253.7704 -63.1969 -2016.6656 -2120.5738 -1006.4219 215.7146 -595.8628 371.7399 0 -2021.6070989 6.886E-9 5.989E-5 -36.5959277,19.3871097,17.208818,16.1346057,-26.4547346,24.7170994 C01 [X(C10H15N5O9P2)] 1.283972 -3.7394727 2.0332526 @ -0.000073093 0.000196928 0.000066092 0.000113106 0.000301399 -0.000192108 -0.000004609 -0.000006449 -0.000042852 -0.000107484 0.000044150 0.000050676 0.000042959 -0.000154606 -0.000148648 0.000087084 -0.000160539 0.000079433 0.000012515 0.000006156 0.000011198 0.000011910 0.000020843 -0.000047108 -0.000064044 -0.000096755 0.000175428 -0.000047218 -0.000069957 -0.000073089 -0.000009004 -0.000119937 0.000018723 -0.000034802 0.000028903 0.000021165 0.000047467 0.000068257 0.000063956 0.000001109 0.000023928 0.000021727 -0.000050219 0.000023963 0.000061689 0.000011871 0.000000110 0.000013385 0.000102816 0.000035630 0.000026560 0.000000765 -0.000045668 0.000016852 -0.000009145 -0.000013272 0.000010191 0.000019581 0.000009534 -0.000000280 0.000024671 -0.000017778 -0.000027699 -0.000003946 -0.000073042 -0.000010518 0.000000137 -0.000005518 -0.000019177 -0.000029678 -0.000006984 -0.000006959 0.000002227 -0.000046036 -0.000067025 0.000040101 -0.000045504 0.000000609 0.000003929 0.000012798 0.000000611 0.000004316 0.000018179 0.000005126 0.000009541 -0.000002507 -0.000003820 -0.000002352 0.000002070 -0.000002967 -0.000006093 -0.000006321 -0.000002343 -0.000008020 0.000003694 0.000001480 0.000004363 0.000026997 0.000008115 -0.000015284 -0.000004685 -0.000009158 -0.000014093 0.000000428 0.000007848 -0.000052712 -0.000000613 -0.000039038 -0.000019780 -0.000011691 0.000005016 0.000004027 0.000004802 -0.000006184 -0.000014925 -0.000004688 -0.000024152 0.000036941 0.000033368 -0.000005618 -0.000014933 0.000030414 0.000062862 396.0826219999999 AuxInfo=1/0/N:20,19,21,23,18,17,24,22,25,26,16,14,13,15,12,7,9,10,11,6,8,4,3,5,2,1/E:(17,18)/CRV:4.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1,19.1,21.1,25.4,26.4/rA:41P4P4OOOOO1O1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;;s1;s2;s2;s2;;;;;;s3s12;s3;s17;s18s19;s4s18;s12s13;s12s14;s14s22;s7s15s24;s13s15s16;s17;s18;s19;s19;s20;s20;s21;s21;s23;s13;s16;s16;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000134739 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C10H15N5O9P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.0826219999999 0 1 AuxInfo=1/0/N:20,19,21,23,18,17,24,22,25,26,16,14,13,15,12,7,9,10,11,6,8,4,3,5,2,1/E:(17,18)/CRV:4.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1,19.1,21.1,25.4,26.4/rA:41P4P4OOOOO1O1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;;s1;s2;s2;s2;;;;;;s3s12;s3;s17;s18s19;s4s18;s12s13;s12s14;s14s22;s7s15s24;s13s15s16;s17;s18;s19;s19;s20;s20;s21;s21;s23;s13;s16;s16;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31557.inp" -scrdir="/scratch/" chk=000134739-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 000134739 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 31 31 16 16 16 16 16 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000359 0.000092 0.077952 0.027048 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.744144e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2969.4129911834 306 708 306 106 106 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.0826219999999 AuxInfo=1/0/N:20,19,21,23,18,17,24,22,25,26,16,14,13,15,12,7,9,10,11,6,8,4,3,5,2,1/E:(17,18)/CRV:4.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1,19.1,21.1,25.4,26.4/rA:41P4P4OOOOO1O1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;;s1;s2;s2;s2;;;;;;s3s12;s3;s17;s18s19;s4s18;s12s13;s12s14;s14s22;s7s15s24;s13s15s16;s17;s18;s19;s19;s20;s20;s21;s21;s23;s13;s16;s16;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.132933 0.000000 4.019054 3.563088 0.000000 1.712220 4.164115 3.422555 0.000000 1.789324 1.735149 3.260015 2.698607 0.000000 1.703713 3.212983 4.187026 2.668780 2.719636 0.000000 9.497664 8.058017 6.720907 9.313415 8.970159 8.436263 0.000000 1.570039 4.162745 5.480975 2.745557 2.812733 2.855839 11.030820 0.000000 4.377628 1.696441 4.746496 5.469247 2.783130 4.759864 9.098015 5.015462 0.000000 4.037689 1.668918 2.454081 4.464012 2.604633 4.031259 6.870172 5.337385 2.601364 0.000000 3.344683 1.600800 4.521685 4.636615 2.741523 2.699632 7.921351 4.276926 2.790914 2.827309 0.000000 6.202904 5.286077 2.432262 5.569496 5.509997 5.886557 4.691499 7.741378 6.394048 3.808570 5.940864 0.000000 6.310608 4.270734 3.404576 6.359712 5.270770 5.747265 4.179811 7.790800 5.114877 2.839709 4.706442 2.513654 0.000000 7.915614 7.123733 4.572294 7.253445 7.487793 7.229618 3.113239 9.480072 8.329555 5.753312 7.407542 2.293782 3.626125 0.000000 8.223534 6.212632 5.648488 8.351856 7.398964 7.278438 2.353601 9.697438 7.026131 5.069992 6.150424 4.145805 2.436062 3.808956 0.000000 7.455958 4.807671 5.459662 7.965993 6.314717 6.716326 4.693380 8.764945 5.196049 3.911920 4.840948 4.863205 2.361120 5.521311 2.341025 0.000000 5.530292 4.739668 1.512282 4.815478 4.678714 5.613365 6.089881 6.980448 5.707850 3.287379 5.719320 1.451240 3.118757 3.698443 5.237083 5.401112 0.000000 3.673483 4.367842 1.511951 2.498635 3.442172 4.167628 7.828334 4.990345 5.583845 3.689798 5.263046 3.461773 4.871915 5.367852 7.007776 6.931457 2.499997 0.000000 6.021532 5.862120 2.388826 4.920928 5.397967 6.347926 7.143079 7.354554 6.802745 4.581722 6.905656 2.529878 4.632259 4.339771 6.616314 6.932235 1.540528 2.427526 0.000000 5.147839 5.771566 2.384452 3.782734 4.972199 5.504757 7.672712 6.425135 6.940652 4.827508 6.643302 3.227464 5.297279 4.830007 7.243472 7.571651 2.433715 1.542263 1.548244 0.000000 2.811916 4.397335 2.511533 1.482814 3.327600 3.079947 8.098317 4.130936 5.851588 4.180615 4.878442 4.307571 5.466787 5.857890 7.369000 7.335050 3.726056 1.537762 3.807801 2.600895 0.000000 6.544106 5.096699 3.181934 6.246299 5.743863 5.972635 3.673050 8.093271 6.142032 3.628255 5.535007 1.402543 1.384562 2.298574 2.759903 3.596927 2.538319 4.466343 3.867348 4.527773 5.101257 0.000000 7.139359 6.577972 3.576284 6.308273 6.697734 6.700192 4.355786 8.679503 7.779713 5.181902 7.077329 1.431249 3.608685 1.331522 4.566563 5.830050 2.605096 4.223537 3.033818 3.549230 4.895801 2.246886 0.000000 7.592480 6.318617 4.386064 7.226909 6.979445 6.819147 2.432076 9.157797 7.425645 4.950065 6.530743 2.259959 2.457780 1.411923 2.437141 4.133518 3.665069 5.494576 4.738432 5.321712 5.970747 1.401724 2.190471 0.000000 8.449858 6.878468 5.590395 8.309028 7.807683 7.491185 1.258984 9.985796 7.886802 5.636517 6.860019 3.665957 2.921683 2.622782 1.435598 3.682361 4.997248 6.790396 6.175383 6.754554 7.143425 2.500048 3.644018 1.480267 0.000000 7.280104 5.028408 4.775013 7.512561 6.284318 6.496096 3.561346 8.717896 5.742011 3.854749 5.135810 3.717010 1.420444 4.146728 1.323441 1.380476 4.512943 6.220657 6.001432 6.650087 6.662097 2.357565 4.534055 2.753806 2.423973 0.000000 5.927918 4.617324 2.088256 5.426779 4.770825 6.110246 6.326185 7.313664 5.283378 3.044309 5.762178 2.091955 2.942011 4.281722 5.179325 5.018930 1.104619 3.243722 2.224905 3.355505 4.537324 2.746726 3.355932 3.997260 5.168715 4.306849 0.000000 3.585501 4.352104 2.117795 2.485891 3.178948 4.498505 8.758681 4.679338 5.320640 3.848152 5.456553 4.284608 5.487584 6.335462 7.765439 7.423269 3.079165 1.105856 2.863507 2.203095 2.168798 5.256807 5.157034 6.394912 7.668227 6.858249 3.537922 0.000000 7.039231 6.837439 3.345948 5.882881 6.464763 7.249948 6.935232 8.394102 7.779014 5.467811 7.814746 2.688590 5.014281 3.993754 6.720685 7.339290 2.211193 3.417152 1.099972 2.230730 4.667407 4.041066 2.718414 4.641045 6.094609 6.287566 2.822044 3.920362 0.000000 6.223895 5.991038 2.841734 5.167708 5.434307 6.802698 8.022238 7.428368 6.699976 4.762791 7.219504 3.401993 5.182590 5.324713 7.310527 7.364112 2.160972 2.795357 1.103626 2.188581 4.305222 4.625871 4.051372 5.615640 7.003691 6.573237 2.376053 2.796218 1.780196 0.000000 5.552762 6.527929 3.331524 4.021388 5.509910 6.126654 8.706829 6.648753 7.616825 5.706711 7.453651 4.278343 6.367995 5.781308 8.335952 8.631274 3.406649 2.193935 2.215295 1.101867 3.083767 5.607519 4.485671 6.372133 7.820388 7.734755 4.207426 2.444061 2.721232 2.468238 0.000000 5.464284 6.198647 2.856557 4.092760 5.508900 5.520700 7.144315 6.801602 7.525774 5.263921 6.843700 3.127721 5.337648 4.255992 7.003298 7.626912 2.839954 2.190673 2.201414 1.105254 2.705666 4.384972 3.068789 4.925347 6.347409 6.586805 3.905087 3.095941 2.506927 3.099569 1.789041 0.000000 2.913117 4.114998 2.552299 2.147893 3.424948 2.545821 7.286124 4.374026 5.720472 3.895396 4.306235 3.993479 4.883802 5.322742 6.576647 6.638466 3.749847 2.199241 4.175453 3.162907 1.105094 4.547915 4.559598 5.316137 6.367024 5.947185 4.577207 3.014955 4.953560 4.837223 3.872573 2.997910 0.000000 3.583898 5.489153 3.378133 2.034314 4.353580 3.813678 8.539907 4.694884 6.940837 5.256133 5.885886 4.836924 6.306201 6.124732 8.076977 8.262834 4.350332 2.175982 4.109747 2.653826 1.102597 5.756586 5.142823 6.462319 7.686759 7.489313 5.269809 2.777112 4.813741 4.657879 2.861268 2.522427 1.799701 0.000000 7.391576 7.204360 3.906049 6.333733 7.083862 7.089904 5.263650 8.879844 8.425988 5.862651 7.771736 2.213591 4.613530 2.150520 5.647103 6.883432 2.943160 4.185240 2.790010 3.158868 4.884613 3.287074 1.086423 3.247192 4.668632 5.606811 3.802770 5.094530 2.231768 3.824383 3.917911 2.573057 4.731671 4.923009 0.000000 5.541042 3.303822 2.921618 5.726651 4.350882 5.140940 5.181042 6.965699 4.101675 1.832559 3.932520 2.858822 1.036504 4.421775 3.335972 2.565614 2.988979 4.417175 4.523350 5.099572 5.020626 2.135450 4.158212 3.386918 3.927566 2.137316 2.696366 4.885739 5.110900 4.931018 6.128090 5.304449 4.522812 5.966405 5.058558 0.000000 7.029337 4.162518 5.232333 7.641173 5.732820 6.471194 5.617410 8.257261 4.314008 3.355799 4.380111 5.041373 2.574818 6.075274 3.275467 1.016759 5.304263 6.698826 6.828659 7.472120 7.158798 3.944019 6.181611 4.748625 4.531902 2.115665 4.798002 7.051602 7.350582 7.129578 8.487341 7.664576 6.559515 8.154206 7.184167 2.377242 0.000000 8.261518 5.613796 6.438690 8.845615 7.182353 7.409576 4.744412 9.532908 5.934457 4.867184 5.452006 5.729857 3.277898 6.107121 2.504991 1.016981 6.368880 7.895524 7.893218 8.521357 8.224662 4.397481 6.578090 4.695464 3.938453 2.046892 6.005823 8.412804 8.251661 8.352601 9.592400 8.517852 7.467767 9.134142 7.652915 3.569137 1.763984 0.000000 2.318823 2.696271 4.409213 3.522357 2.767210 1.021806 8.152217 3.355510 4.198967 3.685658 1.789290 5.963084 5.386042 7.283089 6.800984 6.030972 5.774127 4.708598 6.713596 6.069038 3.842179 5.822086 6.875131 6.681998 7.188413 5.976368 6.135099 5.030446 7.611400 7.155480 6.788539 6.109461 3.203262 4.680102 7.403136 4.750426 5.759288 6.663045 0.000000 4.614733 2.299000 5.622515 5.916000 3.243176 4.994602 9.836175 4.983274 0.992371 3.510109 2.947627 7.318282 5.967608 9.200333 7.734622 5.815518 6.658339 6.358974 7.730092 7.774692 6.469788 7.025598 8.684174 8.269116 8.653176 6.478025 6.268648 6.061347 8.724315 7.624033 8.415326 8.341438 6.324116 7.538353 9.333269 4.977824 4.933183 6.451480 4.370241 0.000000 3.749271 2.322774 1.380530 3.766522 2.533178 3.870073 6.820378 5.159346 3.435714 1.086972 3.440225 3.139617 2.976308 5.233261 5.315257 4.594687 2.419107 2.629277 3.594176 3.743231 3.282361 3.340084 4.473259 4.672750 5.609027 4.226454 2.428583 2.882649 4.529914 3.837588 4.625116 4.212652 3.127406 4.321606 5.022203 2.151443 4.189523 5.578214 3.798306 4.332932 0.000000 C10H15N5O9P2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 396.0826219999999 AuxInfo=1/0/N:20,19,21,23,18,17,24,22,25,26,16,14,13,15,12,7,9,10,11,6,8,4,3,5,2,1/E:(17,18)/CRV:4.3,7.3,8.3,9.3,10.3,12.2,14.2,16.1,19.1,21.1,25.4,26.4/rA:41P4P4OOOOO1O1OOO1NNN2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s1;s1s2;s1;;s1;s2;s2;s2;;;;;;s3s12;s3;s17;s18s19;s4s18;s12s13;s12s14;s14s22;s7s15s24;s13s15s16;s17;s18;s19;s19;s20;s20;s21;s21;s23;s13;s16;s16;s6;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2617226 0.1225767 0.0977741 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= 18915 NPrTT= 95855 LenC2= 15717 LenP2D= 47333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.44D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 294 294 294 294 294 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -2020.60820469721 -2017.75518925625 2.853015440964 -2019.96011446829 -2.204925212045 -2018.68753820183 1.272576266458 -2021.56913481430 -2.881596612470 -2021.57139220526 -0.002257390958 -2021.60026549319 -0.028873287925 -2021.60460142574 -0.004335932550 -2021.60606179328 -0.001460367539 -2021.60689877908 -0.000836985808 -2021.60701450612 -0.000115727037 -2021.60707817303 -0.000063666904 -2021.60708367262 -0.000005499597 -2021.60711511771 -0.000031445084 -2021.60711623562 -0.000001117914 -2021.60711320316 0.000003032459 -2021.60711842877 -0.000005225604 -2021.60711864120 -0.000000212432 -2021.60711865332 -0.000000012124 -2021.60711865419 -0.000000000873 -2021.60711865435 -0.000000000155 -2021.60711865442 -0.000000000067 -2021.60711865 22 2.013693849107e+03 -1.069608953197e+04 3.691375573029e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303712 IEndB= 303712 NGot= 939524096 MDV= 939330967 LenX= 939330967 LenY= 939236890 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 2.12D-14 1.00D-09 XBig12= 4.49D+02 1.07D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.12D-14 1.00D-09 XBig12= 2.55D+02 2.65D+00. 123 vectors produced by pass 2 Test12= 2.12D-14 1.00D-09 XBig12= 1.14D+00 7.37D-02. 123 vectors produced by pass 3 Test12= 2.12D-14 1.00D-09 XBig12= 9.63D-04 2.72D-03. 108 vectors produced by pass 4 Test12= 2.12D-14 1.00D-09 XBig12= 2.74D-07 3.69D-05. 22 vectors produced by pass 5 Test12= 2.12D-14 1.00D-09 XBig12= 2.84D-11 3.46D-07. 3 vectors produced by pass 6 Test12= 2.12D-14 1.00D-09 XBig12= 5.16D-15 7.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 625 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.148 0.653 246.888 -24.219 7.206 161.683 469.436 -9.821 436.335 -98.428 19.670 339.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6880.500S 2017-07-12T18:03:30.000+02:00 -76.58602 -76.56546 -18.85841 -18.85426 -18.84594 -18.84030 -18.83316 -18.82490 -18.80528 -18.79094 -18.71413 -14.10013 -14.07124 -14.03454 -14.01514 -13.98146 -10.06554 -10.03345 -10.02567 -10.01046 -10.00823 -9.98744 -9.98239 -9.97388 -9.96891 -9.93964 -6.55356 -6.53336 -4.77048 -4.76961 -4.76935 -4.75012 -4.74957 -4.74905 -1.04802 -1.02799 -1.02084 -0.98814 -0.97879 -0.97246 -0.95834 -0.93915 -0.93713 -0.92373 -0.91700 -0.85939 -0.84918 -0.80911 -0.79240 -0.76102 -0.71122 -0.68995 -0.65496 -0.63396 -0.62107 -0.60965 -0.60823 -0.59195 -0.57566 -0.55652 -0.55266 -0.54521 -0.53022 -0.51864 -0.51006 -0.49594 -0.48651 -0.47796 -0.46724 -0.46205 -0.46062 -0.45380 -0.44507 -0.43793 -0.43141 -0.42952 -0.42259 -0.41444 -0.40438 -0.39086 -0.38613 -0.38366 -0.38296 -0.36834 -0.36420 -0.35957 -0.34629 -0.34391 -0.34167 -0.33440 -0.33192 -0.32502 -0.32085 -0.31801 -0.30665 -0.30162 -0.29788 -0.29523 -0.28496 -0.28011 -0.26977 -0.23658 -0.21706 -0.21522 -0.20162 -0.18022 -0.12858 -0.08217 -0.06367 -0.05106 -0.04541 -0.03355 -0.02277 -0.01795 -0.00843 -0.00172 0.01325 0.01832 0.02657 0.03295 0.03970 0.04418 0.05577 0.05865 0.06711 0.06864 0.07956 0.08410 0.08877 0.09523 0.09718 0.10195 0.10641 0.12073 0.12498 0.13032 0.13563 0.13846 0.14907 0.15707 0.16436 0.17417 0.18876 0.19542 0.20331 0.21310 0.21567 0.22415 0.22902 0.23947 0.24501 0.25233 0.25746 0.26111 0.27730 0.27999 0.28320 0.29624 0.29938 0.30589 0.31346 0.32343 0.32445 0.32850 0.33572 0.34190 0.34681 0.35383 0.35729 0.36395 0.36613 0.37591 0.38469 0.38994 0.39682 0.39775 0.40342 0.40787 0.42017 0.42539 0.43256 0.43736 0.43948 0.45212 0.46454 0.46812 0.48377 0.49275 0.50686 0.51787 0.52927 0.53625 0.54007 0.55188 0.57264 0.57946 0.59030 0.59403 0.60037 0.60605 0.62220 0.62428 0.63063 0.64945 0.65876 0.66564 0.67581 0.68429 0.69503 0.71534 0.71638 0.72447 0.73789 0.75100 0.75756 0.77197 0.79156 0.79674 0.80991 0.81060 0.82728 0.82771 0.83537 0.83643 0.85128 0.85697 0.87248 0.88250 0.88787 0.89942 0.90907 0.91302 0.92279 0.92384 0.93178 0.93460 0.96117 0.97718 1.00446 1.00897 1.02752 1.03772 1.04111 1.04945 1.06731 1.08261 1.09285 1.09655 1.12327 1.13570 1.15467 1.16584 1.19378 1.20382 1.24179 1.25056 1.27588 1.30334 1.30784 1.36519 1.40106 1.41785 1.43390 1.46431 1.47501 1.49957 1.50262 1.54767 1.66303 1.70643 1.74769 1.77090 4.52045 4.55326 4.58270 4.60158 4.63468 4.67544 6.05963 6.13847 22.32319 22.37484 22.41095 22.45302 22.47834 22.53451 22.55600 22.56447 22.59782 22.68578 31.43156 31.45757 31.48815 31.53600 31.54728 41.33441 41.36820 41.38562 41.41512 41.44303 41.46853 41.50250 41.52176 41.59291 166.38790 166.48475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 P P O O O O O O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H H H 1.421804 1.447694 -0.440651 -0.496207 -0.758255 -0.689090 -0.210790 -0.534635 -0.626809 -0.781657 -0.636658 -0.175376 -0.466057 -0.007765 -0.050773 -0.620882 -0.075291 0.106976 -0.513369 -0.512590 -0.343853 0.380751 -0.245554 -0.160508 0.013840 0.158094 0.289230 0.269468 0.271288 0.257507 0.269301 0.256230 0.272073 0.255055 0.264470 0.407597 0.321046 0.354303 0.438445 0.412959 0.478640 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 25 26 P P O O O O O O O O O N N N N N C C C C C C C C C C 1.421804 1.447694 -0.440651 -0.496207 -0.758255 -0.250645 -0.210790 -0.534635 -0.213850 -0.303017 -0.636658 -0.175376 -0.058460 -0.007765 -0.050773 0.054467 0.213939 0.376444 0.015426 0.012940 0.183275 0.380751 0.018916 -0.160508 0.013840 0.158094 0.00000 2.52871637e+00 1.36917252e+00 -3.39079933e+00 2.53148215e+02 6.52614257e-01 2.46887910e+02 -2.42187349e+01 7.20619891e+00 1.61682860e+02 -5.9042 -3.1237 -0.0013 -0.0013 -0.0009 4.1718 13.7341 16.9292 42.6761 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3615 16.7574 42.6697 49.5816 63.9406 76.9472 85.1812 106.3299 118.5757 125.3709 134.2924 152.8639 171.0519 184.4580 196.9604 209.4384 219.3078 233.3360 257.2985 267.0274 292.7396 298.2608 316.3545 317.8513 325.0374 337.9406 340.2547 342.6724 360.1031 370.2011 376.9670 395.0978 410.0906 431.2487 456.2346 471.1031 518.6719 527.8443 543.2100 577.6917 617.9646 631.6447 645.6452 648.2870 652.2255 677.9723 682.4286 694.3597 719.2243 729.8416 740.6103 748.0242 753.1723 764.8159 778.7335 785.3375 808.0434 829.3666 862.8982 884.7354 907.1340 934.0971 943.1660 962.0461 975.2318 987.6321 1012.1445 1016.9952 1026.5742 1055.3757 1056.8401 1064.9108 1099.8633 1105.7918 1139.6539 1163.1720 1170.6524 1186.4938 1210.1891 1224.1765 1231.2248 1266.5655 1274.8327 1288.5531 1306.4029 1321.0944 1332.1707 1343.4801 1366.2499 1370.6028 1375.6910 1392.4545 1428.9336 1443.8524 1466.7116 1482.1591 1507.9769 1522.0610 1577.3859 1612.8607 1624.0155 1659.6201 2089.1769 3018.7126 3023.1960 3032.3985 3035.6734 3045.6468 3055.1156 3097.6667 3098.5658 3117.2535 3243.0036 3273.5436 3550.7010 3583.6157 3704.7464 11.4020 7.2242 6.8319 6.1819 7.8287 9.2642 10.0650 4.9449 7.1064 6.6322 7.1799 7.5384 5.5819 5.7332 4.8064 6.8524 6.2105 6.6568 2.7234 6.9072 4.3932 5.5334 6.6850 2.0919 2.0529 3.5155 3.3868 3.5130 3.1721 5.4056 8.6348 3.1500 5.9230 6.3295 7.2301 8.2746 4.3996 1.1657 12.6533 3.1105 3.6104 5.1440 6.1899 6.5135 7.5142 4.4125 3.3856 6.4041 1.6135 2.3687 3.4791 5.7731 2.8671 2.3181 6.6460 5.6922 4.0104 3.6797 4.6622 2.1398 2.4716 4.1938 3.6048 2.9502 1.9026 2.2733 3.5934 2.5030 2.0319 1.4690 2.4639 2.0600 14.0443 1.9058 3.5299 2.3247 1.8647 1.7712 1.1778 1.1168 1.7803 2.5112 1.5743 1.4199 1.2200 1.6816 1.8440 1.5583 1.3728 2.7166 1.4292 4.0135 4.9101 1.0774 1.0896 1.0956 2.2191 2.1239 2.3048 1.2207 8.5063 3.1685 1.0928 1.0658 1.0617 1.0785 1.0818 1.0738 1.0692 1.1046 1.1037 1.1022 1.0974 1.0841 1.0452 1.0664 1.1055 0.0012 0.0012 0.0073 0.0090 0.0189 0.0323 0.0430 0.0329 0.0589 0.0614 0.0763 0.1038 0.0962 0.1149 0.1099 0.1771 0.1760 0.2135 0.1062 0.2902 0.2218 0.2900 0.3942 0.1245 0.1278 0.2365 0.2310 0.2430 0.2424 0.4365 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