Gaussian 09 GINC-KIMIK2028 CBGUSER 000005392 EM64L-G09RevD.01 14-Apr-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 446.3101219999998 0 1 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47SS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6075.inp" -scrdir="/scratch/" chk=000005392.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005392 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 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.7869 1.7821 1.9503 1.9503 1.6259 1.627 1.6286 1.6213 1.6285 1.627 1.361 1.3687 1.4175 1.4178 1.4178 1.4175 1.3948 1.395 1.3948 1.3949 1.3949 1.3949 1.3949 1.3948 1.3949 1.0872 1.3948 1.0873 1.3949 1.0872 1.3949 1.0873 1.0865 1.0866 1.0839 1.084 1.0927 1.0927 1.0929 1.0928 1.0925 1.0928 1.0928 1.0926 1.0928 1.0928 1.0927 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 101.2691 116.8604 117.3021 115.8923 101.953 101.2606 100.9369 116.9544 115.8867 117.3058 101.0463 102.0474 100.9376 126.7021 126.4792 119.7956 119.8431 119.8492 119.7945 119.9995 119.9986 120.0019 119.9926 120.0025 120.0049 120.0026 119.9979 119.9995 120.0026 120.0071 119.9903 120.0017 121.0341 118.9642 119.9958 121.0501 118.9541 119.994 121.2856 118.7186 119.9919 121.302 118.7044 120.0003 120.3028 119.6969 120.0078 120.2855 119.7067 120.0026 122.1291 117.8661 120.0093 122.1164 117.8719 108.5896 110.4594 109.9925 108.9004 108.88 109.9793 110.2968 110.2367 108.5676 109.9945 108.8502 108.8532 110.306 110.2491 108.5597 109.9896 108.8492 108.845 110.0106 110.456 108.5841 109.9785 108.8753 108.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 -120.0122 60.0038 -120.0131 59.9953 -53.1335 76.121 -179.999 -71.0266 159.9967 55.8621 -67.4939 60.0044 164.6925 -53.2521 179.9983 76.1507 -67.4538 59.9974 164.7308 -70.8208 159.9965 56.0636 149.9739 -30.0074 149.9807 -29.9945 173.0744 53.7179 -67.87 -58.6218 63.0396 -177.807 -58.9238 62.7456 -178.1085 -67.5475 54.0491 173.3953 -179.985 0.0701 -0.0009 -179.9458 179.9789 0.4693 -0.0051 -179.5148 -179.9828 0.0628 0.0089 -179.9455 179.9869 0.4746 -0.0048 -179.517 -179.9841 -0.0215 -0.0029 179.9598 179.9781 -0.5812 -0.0032 179.4375 -179.9777 -0.0298 -0.0025 179.9453 179.9818 -0.5956 0.0067 179.4293 0.0049 -179.958 179.951 -0.0119 -0.0052 -179.9534 179.9501 0.0019 0.0072 -179.457 179.5293 0.0651 -0.003 -179.4498 179.5218 0.0751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 282 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 47 47 47 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= 24753 NPrTT= 119938 LenC2= 17682 LenP2D= 50107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.73D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00315 0.00443 0.00570 0.00723 0.01365 0.01452 0.01472 0.01702 0.01932 0.02016 0.02117 0.02126 0.02144 0.02156 0.02157 0.02158 0.02159 0.02160 0.02161 0.02171 0.02175 0.02198 0.02241 0.02273 0.02328 0.02535 0.02634 0.02940 0.03091 0.03153 0.04011 0.10235 0.10268 0.10375 0.10396 0.10825 0.10860 0.10874 0.10973 0.11621 0.12107 0.12488 0.12632 0.14711 0.15140 0.15520 0.15720 0.15849 0.15961 0.15988 0.15992 0.15997 0.16000 0.16001 0.16004 0.16011 0.16021 0.16031 0.16053 0.16083 0.16163 0.16381 0.16485 0.16590 0.17715 0.18009 0.20576 0.20853 0.21079 0.21469 0.21940 0.22019 0.22446 0.23008 0.23083 0.23935 0.24092 0.24709 0.24790 0.24893 0.25040 0.25324 0.25720 0.26798 0.27159 0.27607 0.28304 0.33391 0.34419 0.34439 0.34482 0.34489 0.34494 0.34500 0.34503 0.34507 0.34512 0.34521 0.34581 0.34849 0.35112 0.35138 0.35148 0.35161 0.35213 0.35302 0.35527 0.36673 0.37131 0.40629 0.40998 0.42465 0.42552 0.42585 0.42840 0.42960 0.43176 0.43463 0.44601 0.45565 0.45941 0.46092 0.46252 0.46381 0.46478 0.46484 0.46496 0.46638 0.46801 0.46931 0.47581 0.49740 0.51924 0.52683 RFO step: Lambda=-1.38763824D-07. 1 2 3 0.00252123 0.00000403 0.00000000 0.00000150 0.00000003 0.00000003 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 R44 R45 R46 R47 R48 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 A75 A76 A77 A78 A79 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 3.48556 3.48559 3.89637 3.89637 3.29539 3.25857 3.25411 3.29518 3.25416 3.25859 2.69327 2.69351 2.80399 2.80071 2.80073 2.80401 2.67367 2.67536 2.67388 2.67511 2.66323 2.67099 2.66330 2.67086 2.66887 2.06866 2.66878 2.06866 2.66310 2.06814 2.66324 2.06814 2.06690 2.06689 2.06837 2.06837 2.07801 2.08878 2.08510 2.08540 2.08942 2.07810 2.08538 2.08944 2.07812 2.08510 2.08879 2.07801 1.78031 2.07564 2.06171 2.05299 1.73459 1.72843 1.74501 2.07552 2.05297 2.06183 1.72870 1.73475 1.74460 2.12593 2.12585 2.05916 2.06873 2.06896 2.05905 2.06016 2.12370 2.09809 2.05945 2.12442 2.09809 2.04929 2.11362 2.11891 2.04918 2.11372 2.11893 2.09428 2.09530 2.09338 2.09431 2.09531 2.09335 2.09616 2.09640 2.09062 2.09614 2.09658 2.09045 2.08010 2.08796 2.11502 2.08004 2.08802 2.11502 2.07868 2.09048 2.11392 2.07871 2.09054 2.11383 1.82462 1.93210 1.92114 1.92787 1.92709 1.92869 1.92066 1.93350 1.82553 1.92707 1.92634 1.92854 1.92057 1.93352 1.82562 1.92719 1.92634 1.92840 1.92099 1.93213 1.82469 1.92869 1.92717 1.92783 -2.42721 0.76763 -2.42974 0.76496 -0.87006 1.39167 -3.11511 -0.80471 -3.07552 1.44505 -0.73228 1.52778 -2.98772 -0.87187 -3.11703 1.39009 -0.73278 1.52733 -2.98803 -0.80769 -3.07856 1.44178 2.16315 -1.03383 2.16352 -1.03346 2.97211 0.89603 -1.24140 -1.30467 0.83132 2.90944 -1.30648 0.82961 2.90762 -1.24219 0.89515 2.97125 -3.10175 0.06246 -0.01258 -3.13156 3.10671 -0.03889 0.01949 -3.12610 -3.10194 0.06220 -0.01262 -3.13166 3.10682 -0.03874 0.01949 -3.12607 3.09501 -0.06174 0.00899 3.13542 -3.08616 0.04006 -0.00218 3.12404 3.09515 -0.06170 0.00911 3.13545 -3.08632 0.04005 -0.00234 3.12404 -0.00155 -3.12773 3.11745 -0.00873 -0.00157 -3.12767 3.11750 -0.00860 -0.01207 -3.13808 3.13351 0.00750 -0.01197 -3.13814 3.13358 0.00741 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 -0.00005 -0.00004 -0.00008 -0.00003 -0.00001 -0.00002 -0.00004 0.00003 0.00000 -0.00001 0.00006 0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00162 0.00158 0.00152 0.00164 0.00193 0.00150 -0.00074 -0.00084 -0.00064 -0.00025 -0.00041 -0.00160 -0.00161 -0.00097 -0.00095 -0.00099 0.00092 0.00096 0.00098 0.00202 0.00196 0.00202 -0.00083 -0.00084 -0.00085 -0.00041 -0.00050 -0.00011 -0.00020 0.00040 0.00049 0.00011 0.00021 0.00011 0.00008 0.00002 -0.00001 0.00008 -0.00002 0.00015 0.00005 0.00006 0.00010 0.00023 0.00027 -0.00007 -0.00014 -0.00023 -0.00030 0.00008 0.00006 0.00010 0.00008 0.00006 -0.00009 0.00007 -0.00009 -0.00006 -0.00010 0.00004 -0.00001 -0.00014 -0.00013 -0.00011 -0.00010 0.00006 0.00013 -0.00004 0.00004 -0.00019 -0.00003 -0.00009 0.00007 -0.00002 0.00004 -0.00003 -0.00006 0.00000 -0.00007 0.00004 0.00005 0.00000 -0.00006 -0.00013 -0.00017 -0.00004 -0.00005 -0.00002 0.00000 0.00003 0.00001 -0.00005 0.00011 0.00002 0.00001 -0.00003 0.00010 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00004 0.00003 0.00000 0.00002 0.00002 0.00000 0.00003 0.00001 0.00000 0.00004 0.00001 0.00001 0.00003 -0.00001 0.00020 0.00005 -0.00007 0.00004 -0.00007 0.00009 -0.00003 0.00008 -0.00001 -0.00012 0.00004 -0.00003 0.00006 0.00006 0.00018 -0.00008 -0.00002 -0.00001 0.00002 -0.00014 0.00015 0.00000 -0.00011 0.00015 -0.00003 0.00005 -0.00004 0.00000 0.00006 0.00002 -0.00007 0.00002 -0.00003 0.00001 0.00005 0.00003 -0.00008 -0.00001 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00003 0.00003 0.00005 -0.00006 0.00001 0.00000 -0.00005 0.00001 0.00001 0.00004 -0.00001 0.00005 -0.00010 -0.00006 0.00008 0.00004 -0.00003 0.00008 0.00005 -0.00006 0.00000 -0.00002 -0.00005 0.00007 0.00009 -0.00003 -0.00002 -0.00003 -0.00007 -0.00107 -0.00107 0.00029 0.00007 0.00057 0.00045 0.00043 -0.00083 -0.00079 -0.00085 -0.00045 -0.00030 -0.00036 0.00057 0.00050 0.00043 -0.00041 -0.00028 -0.00029 -0.00032 -0.00031 -0.00036 0.00055 0.00083 0.00021 0.00044 0.00030 0.00031 0.00035 0.00003 0.00010 -0.00001 0.00010 0.00019 0.00012 0.00034 0.00041 0.00036 -0.00003 0.00002 -0.00002 0.00002 0.00009 -0.00006 0.00010 -0.00005 -0.00029 -0.00015 -0.00007 0.00006 0.00022 0.00017 0.00000 -0.00005 0.00029 0.00018 0.00002 -0.00010 -0.00023 -0.00016 0.00006 0.00013 0.00027 0.00019 0.00003 -0.00004 -0.00034 -0.00012 -0.00010 0.00013 -0.00003 0.00009 -0.00008 0.00004 0.00006 0.00013 -0.00008 0.00000 -0.00011 -0.00019 0.00004 -0.00004 0.00008 -0.00015 0.00014 -0.00009 0.00008 0.00001 -0.00010 -0.00008 -0.00022 -0.00024 0.00006 -0.00003 0.00001 -0.00021 -0.00013 -0.00021 -0.00013 -0.00004 -0.00010 -0.00016 0.00009 -0.00004 -0.00006 0.00016 -0.00001 0.00003 -0.00005 0.00011 0.00001 0.00001 0.00008 0.00002 0.00001 0.00000 -0.00009 0.00001 0.00003 0.00003 0.00006 0.00004 0.00002 0.00007 0.00003 0.00005 0.00004 0.00002 0.00006 0.00003 0.00001 0.00003 0.00007 0.00002 0.00001 0.00024 -0.00005 -0.00009 -0.00016 0.00011 -0.00007 0.00041 -0.00005 -0.00010 -0.00010 -0.00046 0.00023 0.00016 0.00015 -0.00005 -0.00016 -0.00015 0.00009 -0.00040 0.00043 -0.00002 0.00027 -0.00028 0.00001 0.00024 -0.00020 -0.00004 0.00039 -0.00040 0.00002 0.00007 0.00003 -0.00010 0.00003 -0.00006 0.00003 -0.00006 0.00011 -0.00005 -0.00005 -0.00004 0.00009 -0.00005 0.00013 -0.00007 -0.00004 0.00005 -0.00001 0.00010 -0.00012 0.00002 0.00003 -0.00017 0.00014 0.00010 0.00007 -0.00006 -0.00010 0.00001 0.00000 0.00013 0.00005 0.00002 0.00000 -0.00008 -0.00011 0.00020 0.00001 -0.00006 -0.00009 -0.00008 0.00002 0.00004 0.00002 0.00009 0.00002 -0.00006 -0.00011 -0.00151 -0.00179 0.00111 0.00097 0.00157 0.00153 0.00145 -0.00262 -0.00277 -0.00283 0.00009 0.00042 0.00026 0.00219 0.00208 0.00195 0.00123 0.00165 0.00120 -0.00106 -0.00115 -0.00100 0.00030 0.00042 -0.00139 -0.00116 -0.00067 -0.00064 -0.00064 0.00095 0.00107 0.00097 0.00212 0.00215 0.00215 -0.00050 -0.00043 -0.00050 -0.00043 -0.00047 -0.00014 -0.00018 0.00049 0.00043 0.00021 0.00015 -0.00018 -0.00008 -0.00005 0.00005 0.00030 0.00015 0.00015 0.00000 0.00036 0.00028 0.00025 0.00017 -0.00030 -0.00030 -0.00017 -0.00017 0.00034 0.00026 0.00013 0.00004 -0.00028 -0.00021 -0.00003 0.00004 -0.00009 -0.00001 -0.00004 0.00003 -0.00008 0.00000 -0.00019 -0.00010 -0.00006 -0.00005 0.00000 0.00000 -0.00011 -0.00018 0.00004 -0.00003 3.48565 3.48560 3.89627 3.89629 3.29518 3.25833 3.25417 3.29515 3.25417 3.25838 2.69314 2.69330 2.80386 2.80068 2.80063 2.80384 2.67375 2.67532 2.67382 2.67527 2.66322 2.67103 2.66325 2.67097 2.66889 2.06868 2.66886 2.06867 2.66311 2.06814 2.66315 2.06815 2.06692 2.06692 2.06843 2.06841 2.07803 2.08885 2.08513 2.08545 2.08946 2.07812 2.08545 2.08946 2.07813 2.08513 2.08886 2.07802 1.78032 2.07588 2.06166 2.05290 1.73443 1.72854 1.74494 2.07593 2.05292 2.06173 1.72860 1.73430 1.74483 2.12609 2.12600 2.05911 2.06857 2.06881 2.05915 2.05976 2.12413 2.09807 2.05973 2.12414 2.09810 2.04953 2.11342 2.11887 2.04957 2.11332 2.11894 2.09435 2.09533 2.09328 2.09433 2.09526 2.09338 2.09609 2.09651 2.09058 2.09609 2.09654 2.09055 2.08005 2.08809 2.11495 2.08001 2.08807 2.11501 2.07878 2.09036 2.11394 2.07874 2.09037 2.11397 1.82471 1.93217 1.92109 1.92776 1.92709 1.92869 1.92079 1.93354 1.82555 1.92707 1.92626 1.92843 1.92077 1.93353 1.82556 1.92710 1.92626 1.92842 1.92103 1.93215 1.82478 1.92871 1.92712 1.92772 -2.42871 0.76584 -2.42863 0.76593 -0.86849 1.39320 -3.11366 -0.80733 -3.07829 1.44222 -0.73219 1.52820 -2.98745 -0.86967 -3.11496 1.39204 -0.73156 1.52898 -2.98682 -0.80874 -3.07971 1.44078 2.16345 -1.03342 2.16212 -1.03462 2.97143 0.89539 -1.24204 -1.30372 0.83239 2.91041 -1.30436 0.83176 2.90977 -1.24269 0.89472 2.97075 -3.10218 0.06199 -0.01272 -3.13174 3.10719 -0.03845 0.01970 -3.12595 -3.10212 0.06213 -0.01267 -3.13161 3.10713 -0.03859 0.01964 -3.12607 3.09537 -0.06146 0.00924 3.13559 -3.08646 0.03976 -0.00235 3.12387 3.09549 -0.06144 0.00924 3.13549 -3.08660 0.03984 -0.00237 3.12408 -0.00164 -3.12774 3.11741 -0.00870 -0.00166 -3.12767 3.11730 -0.00871 -0.01213 -3.13813 3.13351 0.00750 -0.01208 -3.13831 3.13362 0.00739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000016 0.009932 0.002521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.990528e-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 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 24 24 24 25 25 25 26 26 26 27 27 27 12 13 4 5 6 8 9 7 10 11 14 15 24 25 26 27 16 18 17 19 20 22 21 23 20 28 21 29 22 30 23 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 1.8445 1.8445 2.0619 2.0619 1.7438 1.7244 1.722 1.7437 1.722 1.7244 1.4252 1.4253 1.4838 1.4821 1.4821 1.4838 1.4148 1.4157 1.415 1.4156 1.4093 1.4134 1.4094 1.4134 1.4123 1.0947 1.4123 1.0947 1.4093 1.0944 1.4093 1.0944 1.0938 1.0938 1.0945 1.0945 1.0996 1.1053 1.1034 1.1035 1.1057 1.0997 1.1035 1.1057 1.0997 1.1034 1.1053 1.0996 -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 = -0.0001|-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 = 0.0001|-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 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 A75 A76 A77 A78 A79 12 2 2 2 6 6 8 3 3 3 7 7 10 4 5 4 4 5 5 1 1 16 1 1 17 6 6 20 7 7 21 12 12 20 13 13 21 12 12 22 13 13 23 14 14 16 15 15 17 14 14 18 15 15 19 8 8 8 36 36 37 9 9 9 39 39 40 10 10 10 42 42 43 11 11 11 45 45 46 1 4 4 4 4 4 4 5 5 5 5 5 5 6 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 6 8 9 8 9 9 7 10 11 10 11 11 14 15 24 25 26 27 16 18 18 17 19 19 20 22 22 21 23 23 20 28 28 21 29 29 22 30 30 23 31 31 16 32 32 17 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 102.0041 118.9257 118.127 117.6279 99.3845 99.0316 99.9817 118.9188 117.6264 118.134 99.0474 99.3939 99.9581 121.8069 121.8022 117.9814 118.5295 118.5429 117.9751 118.0386 121.679 120.2118 117.998 121.7203 120.2115 117.4156 121.1017 121.4044 117.4092 121.1071 121.4055 119.9934 120.052 119.9419 119.9949 120.0525 119.94 120.1009 120.115 119.7837 120.1003 120.1253 119.7741 119.1809 119.6313 121.182 119.1777 119.6346 121.1817 119.0997 119.7757 121.1186 119.1013 119.7791 121.1137 104.5428 110.7011 110.0734 110.4587 110.4139 110.5059 110.046 110.7813 104.5952 110.4128 110.3713 110.4974 110.0407 110.7823 104.6002 110.4201 110.3712 110.4892 110.0649 110.7029 104.5473 110.5057 110.4188 110.4566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 2 8 9 2 6 9 2 6 8 3 10 11 3 7 11 3 7 10 4 4 5 5 4 4 4 4 4 4 5 5 5 5 5 5 1 1 18 18 1 1 16 16 1 1 19 19 1 1 17 17 6 6 22 22 6 6 20 20 7 7 23 23 7 7 21 21 12 12 28 28 13 13 29 29 12 12 30 30 13 13 31 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 13 13 6 6 6 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 14 14 15 15 24 24 24 25 25 25 26 26 26 27 27 27 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 16 18 17 19 14 14 14 24 24 24 25 25 25 15 15 15 26 26 26 27 27 27 20 22 21 23 36 37 38 39 40 41 42 43 44 45 46 47 20 28 20 28 22 30 22 30 21 29 21 29 23 31 23 31 16 32 16 32 18 34 18 34 17 33 17 33 19 35 19 35 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 -139.0686 43.9818 -139.2138 43.8289 -49.851 79.7368 -178.4828 -46.1065 -176.2144 82.7953 -41.9566 87.5355 -171.1836 -49.9543 -178.5929 79.6462 -41.9854 87.5094 -171.2013 -46.2771 -176.3885 82.6078 123.9395 -59.2341 123.9603 -59.2128 170.2891 51.3385 -71.127 -74.7519 47.6312 166.6985 -74.856 47.5334 166.5943 -71.1722 51.2884 170.2399 -177.7169 3.5789 -0.7209 -179.425 178.0011 -2.228 1.1168 -179.1123 -177.7281 3.564 -0.723 -179.431 178.0079 -2.2197 1.1168 -179.1108 177.3313 -3.5376 0.5151 179.6463 -176.8238 2.2953 -0.1247 178.9944 177.3389 -3.5349 0.5221 179.6483 -176.8333 2.2946 -0.1338 178.9941 -0.0888 -179.206 178.6168 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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 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 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47SS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240168 0.000000 7.235096 6.428073 0.000000 7.031252 1.950306 7.968328 0.000000 7.026483 7.969573 1.950284 9.339654 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11.622929 2.636356 10.914136 13.120842 0.000000 7.418333 8.290888 3.252351 9.236185 1.724372 9.555568 2.644927 8.920910 10.910495 2.639287 0.000000 1.844481 5.775846 7.480359 5.399050 7.556454 4.230626 6.776411 5.686637 6.803033 9.159159 7.551108 0.000000 1.844493 7.477144 5.776844 7.555769 5.398944 6.775862 4.230745 7.552840 9.158463 6.803339 5.685133 2.866954 0.000000 4.649982 3.755151 8.498284 2.773464 8.928777 1.425217 8.617512 3.366648 4.015531 10.632533 8.662570 2.806732 5.391188 0.000000 4.649967 8.493877 3.755654 8.928284 2.773408 8.617322 1.425342 8.665561 10.632380 4.015868 3.365839 5.391565 2.806724 7.390879 0.000000 2.803090 5.425016 8.734821 5.055080 8.735009 3.717928 7.965524 5.731517 6.277149 10.333195 8.537571 1.414845 4.072981 2.433452 6.594856 0.000000 2.802610 8.732048 5.425516 8.735487 5.055026 7.966263 3.717952 8.540743 10.334064 6.277983 5.730398 4.073672 1.414957 6.595672 2.433406 5.345015 0.000000 2.854668 5.268710 6.628047 4.695152 7.032495 3.747468 6.542281 4.618663 6.169876 8.710791 7.101623 1.415739 3.226258 2.433352 5.256312 2.453970 4.267830 0.000000 2.855128 6.623609 5.270055 7.030637 4.695047 6.540527 3.747661 7.102546 8.708707 6.169648 4.617080 3.225771 1.415605 5.254826 2.433375 4.266282 2.453946 3.373638 0.000000 4.129585 4.447040 9.195093 3.845910 9.367448 2.422208 8.818625 4.724747 4.925351 11.023577 9.056539 2.448304 5.207244 1.409318 7.510143 1.412306 6.492279 2.833297 5.186516 0.000000 4.129235 9.191724 4.447274 9.367933 3.845966 8.819403 2.422266 9.060247 11.024604 4.926409 4.724065 5.207970 2.448378 7.510987 1.409358 6.492064 1.412259 5.188394 2.833341 7.545447 0.000000 4.163019 4.251017 7.212067 3.358309 7.792519 2.471879 7.547358 3.284088 4.790304 9.508145 7.705887 2.447760 4.569135 1.413429 6.357277 2.834564 5.632300 1.409254 4.472493 2.461685 6.449885 0.000000 4.163370 7.207100 4.252197 7.790953 3.358137 7.546046 2.471992 7.707635 9.506552 4.789841 3.282645 4.569078 2.447700 6.356279 1.413360 5.630961 2.834501 4.473262 1.409327 6.448243 2.461672 5.456373 0.000000 8.523531 3.637173 8.171360 2.752461 9.219505 4.061122 9.799640 1.483810 3.380665 10.816011 8.830524 6.874805 8.399163 4.746565 9.089695 7.029592 9.308546 5.724346 7.795293 6.084274 9.632962 4.508420 8.167739 0.000000 9.304742 3.599974 11.890618 2.756754 12.424118 3.431934 12.522144 4.049198 1.482074 14.075412 11.747991 7.488210 9.932992 4.761105 11.507153 6.723057 11.194615 7.087839 9.442918 5.330631 11.932189 5.787337 10.295626 4.702914 0.000000 9.306262 11.886709 3.600476 12.426142 2.756975 12.524894 3.432114 11.754573 14.078695 1.482082 4.048962 9.935611 7.489743 11.509921 4.762098 11.195804 6.725052 9.447195 7.088679 11.933561 5.332580 10.299768 5.787704 11.659737 15.112967 0.000000 8.524592 8.166543 3.638639 9.218921 2.752387 9.799506 4.061266 8.833688 10.815724 3.377962 1.483816 8.400297 6.875341 9.089953 4.746933 9.308396 7.030061 7.797301 5.725001 9.632433 6.084704 8.169161 4.508957 8.503600 11.656532 4.700605 0.000000 2.911767 6.166380 9.476576 5.945510 9.294858 4.596229 8.369899 6.757705 7.076420 10.822521 9.063646 2.179766 4.377053 3.427526 6.987352 1.094690 5.619386 3.445435 4.657019 2.176299 6.822192 3.929132 6.049492 8.056907 7.350699 11.697329 9.917345 0.000000 2.910908 9.474554 6.166725 9.296058 5.945504 8.371396 4.596226 9.067287 10.824289 7.077577 6.756671 4.377995 2.179871 6.988829 3.427484 5.619932 1.094687 4.658750 3.445395 6.823120 2.176233 6.051282 3.929068 9.918075 11.697237 7.353134 8.057386 5.822274 0.000000 2.999286 5.933700 5.709562 5.401814 6.248108 4.637784 5.801026 5.027531 6.908571 7.914339 6.529032 2.181018 2.874643 3.427040 4.566764 3.445440 3.642691 1.094412 3.117613 3.927684 4.431992 2.171623 4.003399 5.955836 7.937281 8.549407 7.270348 4.349346 4.047991 0.000000 3.000310 5.704503 5.935175 6.244971 5.401522 5.797929 4.637871 6.528473 7.910655 6.907841 5.025574 2.873599 2.181008 4.563987 3.426981 3.640531 3.445507 3.116568 1.094412 4.429109 3.927728 4.001307 2.171585 7.267082 8.543640 7.937678 5.956340 4.046043 4.349427 3.197788 0.000000 4.991510 4.560923 10.219610 4.012820 10.334117 2.626088 9.777893 5.175989 4.795666 11.975550 9.922122 3.447342 6.161157 2.169496 8.477413 2.188717 7.470751 3.926864 6.102424 1.093754 8.539537 3.445401 7.364494 6.533168 4.905391 12.931498 10.454492 2.525036 7.785002 5.021253 5.269589 0.000000 4.990977 10.216492 4.560654 10.335179 4.012987 9.779278 2.626123 9.926523 11.977408 4.797339 5.175718 6.162072 3.447417 8.478766 2.169565 7.470795 2.188669 6.104601 3.926905 8.539938 1.093751 7.366630 3.445397 10.455715 12.930912 4.907904 6.533535 7.784240 2.524949 5.272677 5.021294 9.545771 0.000000 5.040084 4.236299 6.874524 3.157891 7.705796 2.707066 7.689131 2.548576 4.551858 9.425360 7.669217 3.447103 5.198127 2.175392 6.620491 3.928906 6.121833 2.185942 5.019678 3.446439 6.781234 1.094534 5.794900 3.652649 5.749932 10.170437 7.980915 5.023511 6.564299 2.518589 4.640683 4.337418 7.635651 0.000000 5.040553 6.868528 4.237669 7.703284 3.157687 7.686953 2.707238 7.670202 9.422661 4.550781 2.546982 5.197784 3.447000 6.618757 2.175369 6.120047 3.928846 5.020051 2.185958 6.778898 3.446457 5.794315 1.094536 7.978733 10.165011 5.749581 3.653187 6.562119 5.023450 4.642476 2.518423 7.632717 4.337460 6.053157 0.000000 8.602316 4.594400 7.654554 3.639602 8.908193 4.676566 9.567808 2.056772 4.294162 10.480818 8.698498 7.055946 8.374942 5.188958 8.916758 7.398132 9.143860 5.781248 7.851873 6.578869 9.401582 4.681584 8.138636 1.099635 5.687870 11.211174 8.371136 8.466387 9.712078 5.826958 7.466530 7.148974 10.142346 3.676368 8.009742 0.000000 8.464176 3.126122 7.746300 2.936378 8.637115 4.400082 9.282313 2.140791 3.832138 10.194190 8.086589 6.877899 8.178055 4.936288 8.652438 7.053977 9.116767 5.783283 7.408761 6.185992 9.338213 4.678682 7.667157 1.105334 4.968204 11.128525 7.672415 8.046374 9.826482 5.995598 6.842134 6.644513 10.188740 3.925998 7.348774 1.811256 0.000000 9.473011 4.032647 9.214484 3.083697 10.276440 4.502186 10.886937 2.131438 3.127659 11.851519 9.839007 7.767388 9.439572 5.426377 10.182959 7.790919 10.377352 6.672957 8.839032 6.723433 10.728594 5.385031 9.236706 1.103389 4.360631 12.701390 9.437618 8.787295 10.968934 6.972443 8.262770 7.032005 11.555559 4.578558 9.020683 1.809165 1.814856 0.000000 8.887205 4.021179 12.189314 3.120253 12.645646 3.220522 12.592184 4.535448 2.129696 14.313172 12.008742 7.107156 9.697339 4.467148 11.493660 6.189972 10.984223 6.885770 9.312964 4.791677 11.827036 5.667131 10.283175 5.436341 1.103549 15.342947 12.045829 6.711333 11.422632 7.821813 8.400324 4.199754 12.834969 5.813694 10.236025 6.368434 5.726418 5.226855 0.000000 9.424116 3.060139 11.759372 2.919319 12.162149 3.872509 12.299095 4.352106 2.140532 13.769372 11.348556 7.647471 9.926655 5.053209 11.344766 6.886280 11.223790 7.287143 9.297377 5.555902 11.884011 6.047514 10.073422 4.822222 1.105673 14.879954 11.194186 7.475415 11.811152 8.126702 8.345603 5.132905 12.908850 6.041456 9.837604 5.886517 4.841231 4.525174 1.814242 0.000000 10.318215 4.545044 12.719013 3.635913 13.343734 4.341514 13.505700 4.654964 2.056023 14.992137 12.681731 8.491402 10.959967 5.724886 12.510849 7.737871 12.196593 8.039647 10.488246 6.333199 12.928747 6.702320 11.320219 5.134897 1.099684 16.008584 12.523474 8.365456 12.677695 8.856755 9.608350 5.888473 13.910404 6.572022 11.181474 6.077030 5.500618 4.573169 1.808869 1.811999 0.000000 8.890446 12.187206 4.023408 12.649814 3.121310 12.597182 3.221384 12.017639 14.318640 2.129628 4.535543 9.701924 7.110411 11.498616 4.469412 10.987271 6.193771 9.319474 6.888064 11.830412 4.795289 10.289611 5.668693 12.051247 15.345011 1.103538 5.434673 11.424380 6.715696 8.408423 7.823639 12.837498 4.204059 10.243844 5.814279 11.608228 11.573067 13.119018 15.500362 15.154214 16.267414 0.000000 9.424481 11.756855 3.059996 12.165390 2.918963 12.302684 3.871403 11.356165 13.774287 2.140558 4.351987 9.928905 7.647875 11.348039 5.052978 11.225005 6.886706 9.301367 7.287272 11.885793 5.556113 10.077785 6.047258 11.198731 14.881878 1.105682 4.821124 11.811243 7.476071 8.350757 8.126677 12.910051 5.133194 9.843383 6.040938 10.665248 10.725756 12.224412 15.154103 14.698530 15.734327 1.814320 0.000000 10.320073 12.713382 4.544631 13.344218 3.635933 13.507246 4.342392 12.686837 14.993741 2.056105 4.654391 10.962307 8.493245 12.512660 5.726313 12.197319 7.740525 10.492020 8.040494 12.929325 6.335914 11.323516 6.702692 12.524998 16.006750 1.099694 5.131002 12.677445 8.368753 9.613715 8.856925 13.910085 5.892118 11.185905 6.571390 12.084837 11.948367 13.546800 16.263596 15.730392 16.897673 1.808867 1.811924 0.000000 9.473240 9.210158 4.035904 10.277031 3.083858 10.887675 4.501195 9.844157 11.852658 3.124208 2.131334 9.440440 7.767099 10.183757 5.425763 10.376693 7.790654 8.841508 6.672595 10.727945 6.723094 9.239017 5.384404 9.440135 12.699119 4.357787 1.103388 10.967231 8.787151 8.266774 6.971884 11.554032 7.031733 9.024357 4.577689 9.260961 8.605344 10.349493 13.114251 12.220439 13.546522 5.223906 4.524919 4.568242 0.000000 8.468679 7.746802 3.127230 8.641607 2.935931 9.287246 4.401020 8.094101 10.199204 3.828159 2.140823 8.183468 6.881580 8.657650 4.938605 9.121455 7.056894 7.414835 5.787400 9.342825 6.188236 7.673032 4.682224 7.676381 11.131109 4.964417 1.105340 9.830659 8.049162 6.848859 6.000028 10.192916 6.646036 7.355140 3.929760 7.460390 6.888054 8.606912 11.573769 10.726972 11.952601 5.724299 4.838242 5.494583 1.814858 0.000000 8.602180 7.646156 4.594901 8.903505 3.639543 9.563850 4.677013 8.697314 10.475954 4.292488 2.056837 8.373823 7.055352 8.913590 5.188933 9.141287 7.397785 7.851129 5.780740 9.398057 6.578831 8.136703 4.681308 8.366745 11.203437 5.686349 1.099635 9.709267 8.466043 7.467166 5.826069 10.138065 7.149119 8.008229 3.676124 8.373851 7.452600 9.253562 11.598314 10.656383 12.078616 6.367375 5.885826 6.074288 1.809217 1.811237 0.000000 0.1885241 0.0559239 0.0468043 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= 299 300 301 304 305 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 24753 NPrTT= 119938 LenC2= 17418 LenP2D= 49100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.85D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 310 311 311 311 315 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2947.23151103324 -2947.37032776931 -0.138816736074 -2947.83952267742 -0.469194908113 -2947.83392560915 0.005597068274 -2947.87758357356 -0.043657964414 -2947.87961494500 -0.002031371437 -2947.87983760162 -0.000222656618 -2947.87988361033 -0.000046008715 -2947.87988709175 -0.000003481419 -2947.88042855246 -0.000541460704 -2947.88043533210 -0.000006779639 -2947.88043431512 0.000001016971 -2947.88043556301 -0.000001247880 -2947.88043557261 -0.000000009602 -2947.88043557471 -0.000000002101 -2947.88043557488 -0.000000000175 -2947.88043557501 -0.000000000128 -2947.88043557500 0.000000000011 -2947.88043557 18 2.940386356603e+03 -1.360728120049e+04 4.397980235295e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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. -3.09676765e-02 -4.72707268e-01 -1.89163954e-03 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 16 16 16 15 15 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001637621 0.038324930 -0.000148458 0.037377227 -0.030918391 -0.009295624 -0.037511574 -0.030957783 0.009272085 0.017873291 -0.022276776 -0.000237812 -0.017437896 -0.024672088 -0.000539563 -0.028556705 0.028547789 -0.027119978 0.023312051 0.035324535 0.027608094 0.000353563 0.033183413 0.028323002 -0.040549728 -0.005123185 0.013257147 0.040786983 -0.005671410 -0.013239464 -0.000210204 0.033121458 -0.028500294 0.001366683 -0.003680022 -0.000553656 -0.000260922 -0.004684723 0.000657521 0.020737051 0.014686089 0.004000382 -0.017024539 0.011871173 -0.003337853 -0.002629844 0.005666801 -0.006878931 0.002870165 0.005506024 0.006916295 -0.001789988 -0.004021805 0.007367816 0.002027868 -0.004257969 -0.007378569 -0.010684190 -0.000280928 -0.010815031 0.011266031 -0.000715364 0.010882777 0.008607041 -0.001232908 0.012153860 -0.008001041 -0.001794659 -0.012275371 -0.012606770 -0.017836055 0.019612360 -0.008761905 -0.003505802 -0.026331743 0.008717121 -0.003596571 0.026163072 0.012412944 -0.017841619 -0.019690477 0.002834496 0.003507018 -0.002840154 -0.002847176 0.003466808 0.002789545 0.004328667 0.001267534 0.002989010 -0.004281233 0.001288164 -0.002895643 -0.004101922 -0.001709846 -0.003915513 0.004061567 -0.001676081 0.003906746 -0.004619683 -0.005634582 0.003806737 0.004557707 -0.005570533 -0.003768450 0.001901162 0.004501090 0.003607801 0.003906846 -0.009433657 0.000707659 -0.006969533 -0.003135147 -0.001537989 0.000947773 0.006540830 -0.005248275 0.005507386 -0.005923805 -0.005965879 -0.004842643 -0.001633121 0.002713878 -0.000940385 0.006610559 0.005229438 -0.005508721 -0.005858329 0.005946593 0.004855810 -0.001670622 -0.002696744 0.007004249 -0.003183848 0.001581687 -0.003989090 -0.009416897 -0.000709485 -0.001850366 0.004500312 -0.003572550 0.040786983 0.013923750 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2947.94839696682 -2947.94841369600 -0.000016729173 -2947.94841283939 0.000000856607 -2947.94841390385 -0.000001064460 -2947.94841391385 -0.000000010004 -2947.94841392331 -0.000000009458 -2947.94841392394 -0.000000000633 -2947.94841392404 -0.000000000091 -2947.94841392393 0.000000000104 -2947.94841392 9 2.937466360858e+03 -1.337657798620e+04 4.284745611286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390344 IEndB= 390344 NGot= 939524096 MDV= 939273243 LenX= 939273243 LenY= 939150302 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.098018 -88.072741 -88.072708 -76.522104 -76.522083 -18.814275 -18.814267 -18.810356 -18.810315 -18.809057 -18.809036 -9.978739 -9.978707 -9.960656 -9.960633 -9.959995 -9.959981 -9.947158 -9.947148 -9.922821 -9.922788 -9.921471 -9.921440 -9.921295 -9.921271 -9.918799 -9.918769 -7.699327 -7.673301 -7.673268 -6.490990 -6.490969 -5.722765 -5.717426 -5.708426 -5.699744 -5.699712 -5.685884 -5.685851 -5.685757 -5.685726 -4.707354 -4.707332 -4.707021 -4.707000 -4.706963 -4.706941 -0.994344 -0.994321 -0.955624 -0.955596 -0.945281 -0.945232 -0.800842 -0.790267 -0.734208 -0.710267 -0.701454 -0.693525 -0.692993 -0.677934 -0.652042 -0.651092 -0.639437 -0.639414 -0.633088 -0.575037 -0.572696 -0.568501 -0.555609 -0.528593 -0.522926 -0.490978 -0.489094 -0.470343 -0.470284 -0.454530 -0.437774 -0.432572 -0.429150 -0.427094 -0.418408 -0.413614 -0.411832 -0.411007 -0.410582 -0.408969 -0.406550 -0.403136 -0.402709 -0.395882 -0.390175 -0.389883 -0.384867 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0.400958 0.403407 0.405288 0.409964 0.413184 0.425118 0.431555 0.434810 0.444154 0.446543 0.448354 0.471736 0.474215 0.492546 0.493572 0.494543 0.497436 0.511897 0.522825 0.528846 0.542660 0.547089 0.558332 0.565137 0.572981 0.587710 0.587877 0.592967 0.595381 0.611432 0.613233 0.622329 0.628728 0.635172 0.636061 0.641737 0.648428 0.651109 0.657466 0.669983 0.697952 0.709665 0.728690 0.739721 0.745316 0.756218 0.758393 0.774602 0.789875 0.795924 0.802467 0.804291 0.812779 0.820044 0.846638 0.846835 0.863894 0.864902 0.898854 0.899363 0.905630 0.906045 0.935111 0.942990 0.951503 0.951545 0.966175 0.973064 0.973721 0.984816 0.993896 0.998022 1.007977 1.020298 1.036601 1.039981 1.049364 1.049627 1.063687 1.064475 1.074196 1.076354 1.089896 1.099385 1.102724 1.104742 1.169196 1.174070 1.206631 1.209997 1.261156 1.267569 1.318799 1.344895 1.453635 1.457453 1.498041 1.500759 1.586214 1.592078 1.746546 1.746692 4.557112 4.559161 4.682203 4.683831 4.693013 4.697421 5.123620 5.124420 5.131467 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1.07109 0.50629 0.28569 0.40448 1.17444 0.81403 0.74299 0.62680 0.84635 0.85612 0.86355 0.08080 0.06845 0.15788 1.17444 0.81403 0.74300 0.62685 0.84633 0.85598 0.86370 0.08045 0.06884 0.15767 1.17447 0.81405 0.77270 0.32918 0.78473 0.84653 0.89191 -0.00112 -0.00339 0.03693 1.17447 0.81405 0.77269 0.32922 0.78453 0.84651 0.89211 -0.00144 -0.00253 0.03650 1.17440 0.81410 0.75451 0.53220 0.87980 0.89042 0.84000 -0.02381 0.20552 0.16869 1.17440 0.81410 0.75450 0.53216 0.87997 0.88998 0.84028 -0.02425 0.20567 0.16889 1.17439 0.81405 0.75460 0.52257 0.90748 0.86417 0.83828 0.10421 -0.02355 0.18216 1.17439 0.81405 0.75457 0.52264 0.90771 0.86388 0.83843 0.10378 -0.02267 0.18158 1.17438 0.81409 0.75421 0.54098 0.90907 0.86712 0.84162 0.16065 0.09555 0.19063 1.17438 0.81409 0.75421 0.54099 0.90930 0.86681 0.84169 0.16042 0.09605 0.19036 1.17437 0.81406 0.75408 0.53971 0.88081 0.90085 0.84159 0.04804 0.19199 0.17811 1.17437 0.81406 0.75408 0.53976 0.88097 0.90041 0.84187 0.04762 0.19216 0.17833 1.17439 0.81440 0.75124 0.67389 0.97124 0.67137 0.97959 0.19125 0.04990 0.19740 1.17438 0.81439 0.75109 0.67362 0.86315 0.97666 0.78309 0.14248 0.19799 0.10120 1.17438 0.81439 0.75109 0.67362 0.86225 0.97676 0.78388 0.14199 0.19806 0.10158 1.17439 0.81440 0.75123 0.67389 0.97165 0.67120 0.97935 0.19150 0.04984 0.19716 0.51320 0.23131 0.51321 0.23134 0.51253 0.21729 0.51253 0.21733 0.51076 0.23407 0.51076 0.23406 0.50777 0.20913 0.50776 0.20902 0.51120 0.24177 0.50806 0.25008 0.51148 0.24402 0.51168 0.24581 0.50760 0.25103 0.51128 0.24235 0.51169 0.24577 0.50760 0.25107 0.51128 0.24238 0.51147 0.24396 0.50807 0.25016 0.51120 0.24179 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 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.254468 -0.232412 -0.232370 0.881548 0.881631 -0.501763 -0.501798 -0.469780 -0.456246 -0.456389 -0.469883 -0.231406 -0.231281 0.354025 0.353904 -0.235811 -0.235701 -0.138350 -0.138347 -0.348304 -0.348303 -0.323605 -0.323621 -0.474663 -0.478056 -0.478017 -0.474599 0.255490 0.255450 0.270185 0.270144 0.255168 0.255186 0.283096 0.283220 0.247033 0.241856 0.244502 0.242505 0.241365 0.246370 0.242541 0.241328 0.246337 0.244571 0.241778 0.247006 0.00000 1.64590886e-03 -1.17248390e+00 -3.96797813e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0042 -2.9802 -0.0101 2.9802 -164.9219 -180.1005 -197.4026 -0.0188 20.9466 0.0344 15.8864 0.7079 -16.5942 -0.0188 20.9466 0.0344 1.4147 -23.7733 -0.4636 -0.0201 -68.7549 -0.6889 -0.0276 26.3567 -0.1986 46.2149 -17973.4030 -5713.8477 -1737.0287 -4.7682 384.3521 -1.8595 -4.3880 -1299.6612 -4.1626 -4062.5878 -3621.3337 -1238.4818 0.3539 -453.6691 -0.4396 0 -2947.9484139 3.266E-9 2.594E-5 11.8111375,0.5262778,-12.3374153,-0.0140029,15.5733189,0.0255399 C01 [X(C16H20O6P2S3)] 0.0016459 -1.1724839 -0.003968 @ -0.000018496 0.000010488 -0.000036593 -0.000001026 -0.000000968 0.000016486 0.000005830 0.000001107 -0.000026537 0.000010416 -0.000003011 0.000002404 0.000007794 -0.000044659 0.000016255 0.000054200 -0.000022530 0.000033479 -0.000097417 0.000003832 -0.000065914 -0.000006026 -0.000006860 -0.000037456 0.000004825 -0.000006039 0.000007040 -0.000001819 0.000016211 0.000013667 0.000001295 -0.000007770 0.000039647 0.000041978 -0.000034998 0.000059562 0.000016041 0.000073843 0.000059036 -0.000070241 0.000003128 -0.000032280 0.000134560 0.000012882 0.000063695 -0.000001996 0.000008943 -0.000019631 -0.000019136 -0.000015814 -0.000019509 -0.000007796 0.000011772 -0.000010833 0.000017706 -0.000056433 -0.000038440 -0.000003196 -0.000003594 0.000004122 -0.000003647 -0.000017650 -0.000013421 0.000009403 0.000004403 -0.000007625 -0.000049052 0.000010477 -0.000010281 -0.000021561 0.000045676 0.000003419 0.000030239 0.000014655 0.000023409 -0.000032072 -0.000002621 -0.000031690 0.000022744 0.000047197 -0.000000447 -0.000006478 0.000006544 -0.000000526 0.000001485 0.000006695 0.000005286 -0.000004055 -0.000003650 0.000008140 -0.000001501 0.000001407 -0.000004300 -0.000004765 0.000011958 -0.000007973 0.000007694 0.000007686 0.000005970 -0.000009015 -0.000014257 0.000011542 0.000009888 -0.000012561 -0.000008481 0.000005382 -0.000000275 0.000003323 0.000009013 -0.000010018 -0.000011122 -0.000014053 -0.000006188 -0.000001989 -0.000009022 0.000012313 -0.000001870 -0.000001664 -0.000018123 -0.000016400 -0.000006289 -0.000007789 -0.000007904 0.000004821 0.000013661 0.000007899 -0.000001292 -0.000012932 0.000016442 0.000004791 -0.000003111 0.000002486 0.000010535 -0.000008656 -0.000003101 -0.000014469 -0.000002385 0.000013723 -0.000004553 -0.000001987 -0.000002708 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47SS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000005392 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C16H20O6P2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 446.3101219999998 0 1 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47SS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7996.inp" -scrdir="/scratch/" chk=000005392-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 000005392 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 32 32 32 31 31 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000467 0.000119 0.079789 0.025068 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.883784e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3206.4176801067 350 788 350 121 121 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 47 47 47 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 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47SS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.417416 0.000000 7.418449 8.898456 0.000000 7.213862 2.061868 9.161074 0.000000 7.213824 9.156439 2.061869 9.772677 0.000000 6.072411 3.281842 9.352943 1.743846 9.912564 0.000000 6.072513 9.348250 3.281634 9.912203 1.743736 9.772699 0.000000 7.419590 3.252222 8.298907 1.724359 9.240058 2.644818 9.559000 0.000000 8.645943 3.241846 10.742936 1.722004 11.449257 2.636112 11.623031 2.639713 0.000000 8.646264 10.736782 3.241842 11.448471 1.722030 11.622930 2.636356 10.914136 13.120842 0.000000 7.418333 8.290888 3.252351 9.236184 1.724372 9.555568 2.644927 8.920910 10.910495 2.639287 0.000000 1.844480 5.775846 7.480359 5.399049 7.556453 4.230627 6.776411 5.686637 6.803033 9.159158 7.551108 0.000000 1.844493 7.477144 5.776845 7.555768 5.398944 6.775862 4.230746 7.552840 9.158463 6.803339 5.685133 2.866954 0.000000 4.649982 3.755151 8.498284 2.773463 8.928776 1.425217 8.617512 3.366647 4.015531 10.632532 8.662569 2.806733 5.391188 0.000000 4.649966 8.493877 3.755654 8.928284 2.773408 8.617322 1.425342 8.665562 10.632381 4.015868 3.365839 5.391564 2.806725 7.390879 0.000000 2.803090 5.425016 8.734821 5.055079 8.735008 3.717929 7.965523 5.731517 6.277149 10.333194 8.537570 1.414845 4.072981 2.433452 6.594855 0.000000 2.802611 8.732048 5.425516 8.735487 5.055026 7.966264 3.717953 8.540744 10.334064 6.277983 5.730397 4.073672 1.414957 6.595672 2.433406 5.345015 0.000000 2.854668 5.268709 6.628047 4.695151 7.032495 3.747469 6.542282 4.618663 6.169876 8.710791 7.101622 1.415740 3.226258 2.433351 5.256312 2.453970 4.267831 0.000000 2.855128 6.623609 5.270056 7.030637 4.695047 6.540528 3.747661 7.102547 8.708707 6.169648 4.617079 3.225771 1.415605 5.254826 2.433375 4.266282 2.453946 3.373638 0.000000 4.129584 4.447040 9.195093 3.845910 9.367447 2.422208 8.818624 4.724747 4.925352 11.023577 9.056538 2.448304 5.207243 1.409319 7.510143 1.412306 6.492279 2.833297 5.186516 0.000000 4.129236 9.191724 4.447274 9.367932 3.845966 8.819403 2.422266 9.060247 11.024604 4.926409 4.724064 5.207970 2.448379 7.510987 1.409357 6.492063 1.412259 5.188395 2.833342 7.545447 0.000000 4.163018 4.251018 7.212067 3.358309 7.792519 2.471879 7.547357 3.284089 4.790304 9.508144 7.705886 2.447760 4.569134 1.413429 6.357277 2.834564 5.632300 1.409253 4.472493 2.461685 6.449885 0.000000 4.163369 7.207100 4.252197 7.790952 3.358137 7.546046 2.471992 7.707635 9.506552 4.789841 3.282645 4.569078 2.447699 6.356279 1.413360 5.630960 2.834500 4.473262 1.409326 6.448243 2.461672 5.456373 0.000000 8.523530 3.637173 8.171361 2.752461 9.219505 4.061122 9.799640 1.483809 3.380665 10.816011 8.830524 6.874805 8.399163 4.746564 9.089695 7.029592 9.308547 5.724346 7.795293 6.084274 9.632962 4.508420 8.167739 0.000000 9.304742 3.599974 11.890619 2.756755 12.424118 3.431933 12.522144 4.049197 1.482074 14.075412 11.747991 7.488211 9.932992 4.761105 11.507153 6.723057 11.194615 7.087839 9.442918 5.330631 11.932190 5.787338 10.295626 4.702914 0.000000 9.306261 11.886709 3.600476 12.426141 2.756975 12.524894 3.432114 11.754574 14.078694 1.482082 4.048962 9.935611 7.489744 11.509920 4.762097 11.195803 6.725052 9.447195 7.088678 11.933560 5.332579 10.299768 5.787703 11.659737 15.112967 0.000000 8.524591 8.166544 3.638640 9.218921 2.752387 9.799507 4.061266 8.833688 10.815725 3.377961 1.483816 8.400297 6.875341 9.089953 4.746934 9.308396 7.030062 7.797302 5.725002 9.632433 6.084704 8.169162 4.508957 8.503601 11.656532 4.700605 0.000000 2.911767 6.166379 9.476576 5.945509 9.294857 4.596229 8.369899 6.757705 7.076421 10.822520 9.063645 2.179766 4.377053 3.427526 6.987352 1.094690 5.619386 3.445436 4.657019 2.176298 6.822192 3.929132 6.049492 8.056906 7.350698 11.697328 9.917345 0.000000 2.910907 9.474554 6.166725 9.296058 5.945504 8.371396 4.596226 9.067287 10.824289 7.077577 6.756670 4.377994 2.179871 6.988829 3.427483 5.619932 1.094687 4.658750 3.445395 6.823120 2.176234 6.051281 3.929067 9.918075 11.697237 7.353134 8.057386 5.822273 0.000000 2.999286 5.933700 5.709562 5.401814 6.248108 4.637785 5.801026 5.027532 6.908572 7.914339 6.529031 2.181018 2.874642 3.427040 4.566764 3.445440 3.642691 1.094413 3.117613 3.927684 4.431992 2.171623 4.003398 5.955836 7.937281 8.549406 7.270348 4.349346 4.047990 0.000000 3.000310 5.704502 5.935175 6.244969 5.401522 5.797929 4.637872 6.528472 7.910655 6.907841 5.025573 2.873599 2.181008 4.563987 3.426981 3.640530 3.445508 3.116569 1.094413 4.429108 3.927729 4.001307 2.171585 7.267082 8.543640 7.937678 5.956340 4.046042 4.349427 3.197788 0.000000 4.991510 4.560922 10.219610 4.012819 10.334117 2.626088 9.777893 5.175989 4.795666 11.975550 9.922121 3.447342 6.161157 2.169496 8.477413 2.188718 7.470751 3.926864 6.102424 1.093754 8.539538 3.445401 7.364494 6.533168 4.905390 12.931497 10.454492 2.525036 7.785002 5.021254 5.269588 0.000000 4.990978 10.216493 4.560654 10.335179 4.012988 9.779279 2.626124 9.926523 11.977408 4.797339 5.175719 6.162072 3.447418 8.478766 2.169565 7.470795 2.188670 6.104601 3.926906 8.539938 1.093751 7.366630 3.445397 10.455716 12.930913 4.907904 6.533536 7.784240 2.524949 5.272677 5.021296 9.545771 0.000000 5.040083 4.236299 6.874524 3.157891 7.705796 2.707067 7.689131 2.548577 4.551859 9.425360 7.669216 3.447103 5.198127 2.175392 6.620491 3.928906 6.121833 2.185941 5.019678 3.446439 6.781233 1.094534 5.794900 3.652649 5.749933 10.170436 7.980916 5.023511 6.564298 2.518589 4.640682 4.337418 7.635651 0.000000 5.040554 6.868529 4.237670 7.703284 3.157687 7.686954 2.707238 7.670202 9.422662 4.550781 2.546981 5.197784 3.447000 6.618757 2.175369 6.120047 3.928847 5.020051 2.185958 6.778898 3.446457 5.794315 1.094537 7.978734 10.165011 5.749580 3.653187 6.562119 5.023450 4.642476 2.518424 7.632718 4.337461 6.053157 0.000000 8.602316 4.594401 7.654554 3.639603 8.908193 4.676567 9.567808 2.056773 4.294163 10.480817 8.698497 7.055946 8.374942 5.188958 8.916758 7.398132 9.143861 5.781248 7.851873 6.578869 9.401582 4.681585 8.138636 1.099635 5.687870 11.211173 8.371136 8.466388 9.712078 5.826958 7.466529 7.148974 10.142346 3.676369 8.009743 0.000000 8.464175 3.126122 7.746300 2.936378 8.637115 4.400082 9.282312 2.140790 3.832137 10.194189 8.086589 6.877899 8.178054 4.936287 8.652438 7.053977 9.116767 5.783282 7.408762 6.185991 9.338213 4.678682 7.667157 1.105334 4.968204 11.128524 7.672415 8.046373 9.826481 5.995599 6.842133 6.644512 10.188741 3.925998 7.348774 1.811256 0.000000 9.473010 4.032647 9.214485 3.083697 10.276440 4.502185 10.886937 2.131437 3.127658 11.851518 9.839007 7.767388 9.439572 5.426376 10.182959 7.790919 10.377352 6.672956 8.839032 6.723433 10.728593 5.385031 9.236705 1.103389 4.360631 12.701389 9.437618 8.787295 10.968934 6.972444 8.262769 7.032004 11.555560 4.578559 9.020683 1.809165 1.814856 0.000000 8.887205 4.021178 12.189314 3.120253 12.645646 3.220522 12.592184 4.535448 2.129696 14.313172 12.008742 7.107156 9.697339 4.467148 11.493661 6.189972 10.984223 6.885770 9.312964 4.791678 11.827036 5.667131 10.283176 5.436341 1.103549 15.342947 12.045829 6.711333 11.422632 7.821814 8.400323 4.199754 12.834969 5.813695 10.236026 6.368435 5.726418 5.226855 0.000000 9.424115 3.060138 11.759373 2.919319 12.162149 3.872509 12.299094 4.352106 2.140532 13.769372 11.348556 7.647471 9.926655 5.053209 11.344766 6.886280 11.223791 7.287143 9.297377 5.555902 11.884011 6.047514 10.073422 4.822221 1.105673 14.879954 11.194186 7.475415 11.811152 8.126702 8.345602 5.132905 12.908850 6.041456 9.837604 5.886517 4.841231 4.525174 1.814242 0.000000 10.318215 4.545044 12.719013 3.635914 13.343734 4.341514 13.505700 4.654964 2.056023 14.992137 12.681731 8.491403 10.959967 5.724886 12.510849 7.737872 12.196593 8.039647 10.488246 6.333199 12.928747 6.702320 11.320219 5.134896 1.099684 16.008584 12.523474 8.365456 12.677695 8.856756 9.608349 5.888473 13.910404 6.572023 11.181474 6.077030 5.500618 4.573168 1.808870 1.812000 0.000000 8.890446 12.187207 4.023408 12.649814 3.121310 12.597183 3.221384 12.017640 14.318640 2.129628 4.535543 9.701924 7.110412 11.498616 4.469412 10.987271 6.193771 9.319475 6.888064 11.830412 4.795290 10.289612 5.668693 12.051247 15.345012 1.103538 5.434673 11.424380 6.715696 8.408423 7.823640 12.837499 4.204059 10.243844 5.814280 11.608228 11.573068 13.119018 15.500363 15.154214 16.267415 0.000000 9.424481 11.756855 3.059996 12.165390 2.918964 12.302685 3.871403 11.356166 13.774288 2.140558 4.351988 9.928905 7.647876 11.348039 5.052979 11.225005 6.886706 9.301368 7.287273 11.885793 5.556113 10.077786 6.047259 11.198731 14.881879 1.105682 4.821124 11.811244 7.476072 8.350758 8.126678 12.910052 5.133195 9.843384 6.040939 10.665248 10.725756 12.224413 15.154103 14.698530 15.734327 1.814320 0.000000 10.320073 12.713383 4.544630 13.344218 3.635933 13.507247 4.342392 12.686837 14.993741 2.056105 4.654392 10.962307 8.493246 12.512660 5.726314 12.197319 7.740525 10.492020 8.040494 12.929325 6.335914 11.323516 6.702692 12.524998 16.006751 1.099694 5.131003 12.677445 8.368753 9.613715 8.856926 13.910085 5.892118 11.185905 6.571391 12.084837 11.948368 13.546800 16.263597 15.730392 16.897674 1.808867 1.811924 0.000000 9.473240 9.210159 4.035904 10.277031 3.083858 10.887676 4.501195 9.844157 11.852658 3.124208 2.131334 9.440440 7.767099 10.183756 5.425763 10.376692 7.790654 8.841509 6.672595 10.727945 6.723094 9.239017 5.384404 9.440136 12.699120 4.357786 1.103388 10.967231 8.787151 8.266774 6.971884 11.554032 7.031734 9.024357 4.577689 9.260960 8.605344 10.349493 13.114251 12.220440 13.546523 5.223906 4.524919 4.568242 0.000000 8.468678 7.746802 3.127230 8.641606 2.935931 9.287246 4.401020 8.094101 10.199204 3.828159 2.140823 8.183467 6.881580 8.657649 4.938605 9.121454 7.056893 7.414835 5.787400 9.342824 6.188235 7.673032 4.682224 7.676381 11.131110 4.964417 1.105340 9.830658 8.049161 6.848859 6.000028 10.192915 6.646037 7.355140 3.929759 7.460390 6.888054 8.606912 11.573768 10.726971 11.952601 5.724299 4.838242 5.494583 1.814858 0.000000 8.602180 7.646156 4.594901 8.903505 3.639543 9.563850 4.677012 8.697315 10.475954 4.292487 2.056837 8.373823 7.055352 8.913590 5.188933 9.141287 7.397785 7.851129 5.780739 9.398056 6.578830 8.136703 4.681308 8.366745 11.203438 5.686349 1.099635 9.709267 8.466043 7.467166 5.826069 10.138065 7.149119 8.008229 3.676123 8.373851 7.452600 9.253563 11.598314 10.656383 12.078617 6.367375 5.885826 6.074289 1.809218 1.811237 0.000000 C16H20O6P2S3 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 0 0 0 0 0 0 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47SS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1885241 0.0559239 0.0468043 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= 24753 NPrTT= 119938 LenC2= 17418 LenP2D= 49100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 6.85D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 310 311 311 311 314 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -2947.28418488362 -2947.29425859125 -0.010073707629 -2947.86680466870 -0.572546077448 -2947.83893069391 0.027873974789 -2947.94059839542 -0.101667701502 -2947.94669345515 -0.006095059732 -2947.94750089157 -0.000807436419 -2947.94769392873 -0.000193037168 -2947.94771168994 -0.000017761208 -2947.94812079998 -0.000409110035 -2947.94812461127 -0.000003811290 -2947.94812434784 0.000000263432 -2947.94812781345 -0.000003465612 -2947.94812787256 -0.000000059112 -2947.94812788405 -0.000000011486 -2947.94812788453 -0.000000000481 -2947.94812788456 -0.000000000035 -2947.94812788459 -0.000000000028 -2947.94812788 18 2.937467440576e+03 -1.337657953993e+04 4.284746291362e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390916 IEndB= 390916 NGot= 939524096 MDV= 939272671 LenX= 939272671 LenY= 939149730 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523272 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= 570000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 7.17D+02 1.17D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 2.89D+02 2.61D+00. 141 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.96D+00 1.25D-01. 141 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.33D-03 4.09D-03. 112 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 3.11D-07 5.50D-05. 18 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 3.56D-11 4.20D-07. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 5.34D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 697 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.149 -0.014 306.855 15.575 0.003 228.672 649.876 -0.076 550.944 -11.034 0.068 535.137 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6743.500S 2017-04-14T06:42:43.000+02:00 -88.09802 -88.07269 -88.07266 -76.52208 -76.52206 -18.81428 -18.81427 -18.81037 -18.81033 -18.80906 -18.80904 -9.97875 -9.97871 -9.96066 -9.96064 -9.95999 -9.95997 -9.94716 -9.94715 -9.92283 -9.92279 -9.92148 -9.92145 -9.92130 -9.92127 -9.91882 -9.91879 -7.69933 -7.67326 -7.67323 -6.49098 -6.49095 -5.72277 -5.71743 -5.70843 -5.69970 -5.69967 -5.68584 -5.68581 -5.68571 -5.68568 -4.70734 -4.70732 -4.70701 -4.70699 -4.70695 -4.70693 -0.99435 -0.99433 -0.95563 -0.95560 -0.94528 -0.94524 -0.80084 -0.79026 -0.73421 -0.71026 -0.70144 -0.69353 -0.69300 -0.67794 -0.65203 -0.65108 -0.63944 -0.63941 -0.63310 -0.57504 -0.57270 -0.56851 -0.55561 -0.52859 -0.52293 -0.49098 -0.48909 -0.47034 -0.47028 -0.45453 -0.43778 -0.43258 -0.42915 -0.42709 -0.41841 -0.41361 -0.41183 -0.41101 -0.41059 -0.40897 -0.40655 -0.40314 -0.40271 -0.39588 -0.39019 -0.38989 -0.38487 -0.37036 -0.36515 -0.33962 -0.33787 -0.32978 -0.32870 -0.32484 -0.31398 -0.31312 -0.30088 -0.30070 -0.29343 -0.28826 -0.28462 -0.27148 -0.27130 -0.26749 -0.26698 -0.25090 -0.24348 -0.23893 -0.23360 -0.22464 -0.22398 -0.22386 -0.22035 -0.18848 -0.09122 -0.08992 -0.05893 -0.05363 -0.04984 -0.04608 -0.02491 -0.02438 -0.02214 -0.02153 0.01466 0.01489 0.01647 0.02766 0.06225 0.06235 0.07935 0.08055 0.08603 0.09378 0.10082 0.10424 0.11055 0.11062 0.11574 0.11620 0.13756 0.14047 0.14337 0.14374 0.14411 0.14980 0.15365 0.15839 0.16050 0.16113 0.16741 0.16844 0.17233 0.17240 0.17746 0.17827 0.20267 0.20456 0.20591 0.21237 0.21917 0.22420 0.22771 0.23120 0.23123 0.24233 0.24417 0.24509 0.24725 0.25986 0.26744 0.27909 0.28861 0.29679 0.29761 0.29957 0.30202 0.30230 0.30762 0.31690 0.32089 0.32989 0.33131 0.34093 0.34616 0.34743 0.35553 0.36069 0.36859 0.37595 0.38182 0.39056 0.39342 0.39349 0.40097 0.40343 0.40528 0.40997 0.41317 0.42511 0.43155 0.43480 0.44418 0.44658 0.44838 0.47182 0.47431 0.49255 0.49352 0.49460 0.49749 0.51187 0.52278 0.52882 0.54269 0.54715 0.55834 0.56518 0.57301 0.58772 0.58790 0.59298 0.59539 0.61144 0.61325 0.62232 0.62876 0.63514 0.63603 0.64174 0.64840 0.65112 0.65742 0.66999 0.69794 0.70966 0.72868 0.73969 0.74531 0.75626 0.75846 0.77459 0.78986 0.79596 0.80245 0.80431 0.81277 0.82005 0.84664 0.84683 0.86388 0.86488 0.89886 0.89936 0.90564 0.90604 0.93509 0.94298 0.95150 0.95156 0.96620 0.97308 0.97374 0.98482 0.99390 0.99799 1.00797 1.02029 1.03658 1.03996 1.04938 1.04964 1.06370 1.06448 1.07421 1.07637 1.08989 1.09937 1.10273 1.10474 1.16920 1.17408 1.20662 1.20998 1.26115 1.26756 1.31879 1.34489 1.45362 1.45745 1.49805 1.50077 1.58621 1.59207 1.74654 1.74669 4.55714 4.55919 4.68223 4.68386 4.69299 4.69740 5.12365 5.12445 5.13155 5.13166 5.13474 5.15420 5.18889 5.18904 5.26045 6.20964 6.21335 7.27604 7.27640 7.47913 22.26026 22.28696 22.47622 22.47630 22.48416 22.48421 22.51157 22.51561 22.56123 22.56268 22.61276 22.61847 22.67330 22.68962 22.76311 22.76568 41.41339 41.41357 41.46524 41.46598 41.54501 41.54510 166.56863 166.57252 191.46403 191.46458 191.74198 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 42 43 44 45 46 47 S S S P P O O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.254488 -0.232662 -0.232619 0.881970 0.882032 -0.501829 -0.501860 -0.469837 -0.456263 -0.456399 -0.469940 -0.231327 -0.231197 0.354285 0.354166 -0.235795 -0.235682 -0.138364 -0.138364 -0.348284 -0.348289 -0.323975 -0.323985 -0.474740 -0.477980 -0.477936 -0.474674 0.255466 0.255426 0.270148 0.270107 0.255160 0.255180 0.283187 0.283309 0.247029 0.241866 0.244510 0.242493 0.241333 0.246344 0.242528 0.241296 0.246310 0.244578 0.241788 0.247002 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 27 S S S P P O O O O O O C C C C C C C C C C C C C C C C 0.254488 -0.232662 -0.232619 0.881970 0.882032 -0.501829 -0.501860 -0.469837 -0.456263 -0.456399 -0.469940 -0.231327 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