Gaussian 09 GINC-KIMIK2070 CBGUSER 000128881 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1955999999998 0 1 AuxInfo=1/0/N:15,12,19,20,21,22,18,13,10,16,9,23,11,14,17,24,5,7,8,6,4,1,2,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,14.3,15.3,16.3,20.2,22.1,24.1/rA:48O1OO1ONN2NNCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s11;s9;s1s10s11;s12;s13;s2s3s9;s6s15;s16;s16;s19;s20;s4s21s22;s6s7s8;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s5;s5;s18;s18;s19;s20;s21;s22;s2;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24287.inp" -scrdir="/scratch/" chk=000128881.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 000128881 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 16 16 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 14 17 43 17 23 44 11 35 36 18 24 24 45 46 24 47 48 10 13 17 25 14 26 27 12 14 28 15 29 30 16 31 32 18 33 34 19 20 37 38 21 39 22 40 23 41 23 42 1.2311 1.3588 0.9809 1.2238 1.361 0.9726 1.4614 1.0194 1.0197 1.4637 1.2967 1.3772 1.0144 1.0137 1.375 1.0141 1.0143 1.537 1.5429 1.5241 1.0997 1.5256 1.0976 1.0966 1.5346 1.5257 1.0958 1.5354 1.0979 1.0969 1.5118 1.0978 1.098 1.5251 1.0971 1.0961 1.3949 1.3949 1.0969 1.0967 1.3948 1.0867 1.3948 1.0867 1.3949 1.0866 1.3948 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A80 A81 17 23 11 11 35 18 24 24 45 24 24 47 10 10 10 13 13 17 9 9 9 14 14 26 5 5 5 12 12 14 11 11 11 15 15 29 9 9 9 16 16 31 1 1 10 12 12 12 18 18 33 13 13 19 2 2 3 6 6 6 15 15 37 16 16 21 16 16 22 19 19 23 20 20 23 4 4 21 6 6 7 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 43 44 35 36 36 24 45 46 46 47 48 48 13 17 25 17 25 25 14 26 27 26 27 27 12 14 28 14 28 28 15 29 30 29 30 30 16 31 32 31 32 32 10 11 11 18 33 34 33 34 34 19 20 20 3 9 9 15 37 38 37 38 38 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 7 8 8 111.8522 108.8995 109.5866 109.6478 106.1014 116.753 120.9974 122.2617 116.7407 121.5413 121.081 117.3777 112.0029 110.6908 106.9298 112.7843 107.8541 106.1907 115.8149 109.2267 109.8023 106.2764 108.014 107.3494 111.0167 105.9018 108.8302 112.1162 109.536 109.3343 111.9789 110.2364 108.8525 108.8264 109.8856 106.9336 113.135 110.3267 110.2718 108.1331 109.2596 105.403 122.4347 121.247 116.2118 112.4394 109.2313 110.0577 109.2964 108.4871 107.1864 120.0236 119.9769 119.9995 122.6615 112.1869 125.1504 109.8959 110.4803 110.3525 109.2431 108.2736 108.5473 120.0004 120.6699 119.3295 120.0001 120.7325 119.2674 119.9974 119.6608 120.3418 120.0011 119.2829 120.716 119.9887 120.0098 120.0015 127.8623 120.3166 111.8211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 43 43 44 44 35 35 35 36 36 36 24 24 24 18 18 45 45 46 46 47 47 48 48 13 13 13 17 17 17 25 25 25 10 10 10 17 17 17 25 25 25 10 10 13 13 25 25 9 9 26 26 27 27 5 5 5 14 14 14 28 28 28 5 5 12 12 28 28 11 11 11 29 29 29 30 30 30 9 9 31 31 32 32 12 12 12 33 33 33 34 34 34 13 13 20 20 13 13 19 19 16 16 39 39 16 16 40 40 19 19 41 41 20 20 42 42 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 17 17 23 23 11 11 11 11 11 11 18 18 18 24 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 9 21 22 12 14 28 12 14 28 15 37 38 7 8 6 8 6 8 6 7 6 7 14 26 27 14 26 27 14 26 27 16 31 32 16 31 32 16 31 32 2 3 2 3 2 3 1 11 1 11 1 11 15 29 30 15 29 30 15 29 30 1 10 1 10 1 10 18 33 34 18 33 34 18 33 34 19 20 19 20 19 20 6 37 38 6 37 38 6 37 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 4 22 4 22 4 21 4 21 -0.0572 -179.674 179.9847 0.0118 57.6293 179.5551 -63.0015 173.7081 -64.3662 53.0773 -177.7721 61.6095 -58.4371 -0.0014 179.9996 179.9837 -0.0172 -0.1779 179.8212 179.9337 -0.0654 0.0362 -179.9629 -77.7852 162.3179 44.8508 155.4093 35.5124 -81.9546 40.1621 -79.7349 162.7981 157.5064 36.2283 -79.7972 -76.8272 161.8947 45.8692 40.1113 -81.1668 162.8077 -116.3697 64.0249 117.2585 -62.3469 -0.6612 179.7334 -2.9997 -179.2868 118.4887 -57.7984 -126.5752 57.1377 -179.7766 58.913 -58.0811 61.9967 -59.3137 -176.3078 -59.5639 179.1257 62.1316 -59.0981 117.2366 62.1205 -121.5448 -176.2033 0.1314 177.2248 55.7098 -61.7108 -60.6553 177.8297 60.409 56.1244 -65.3906 177.1887 -89.9945 89.9946 32.5133 -147.4976 146.7485 -33.2624 -61.4416 59.9209 177.9598 60.0363 -178.6013 -60.5623 176.5983 -62.0392 55.9997 179.9928 0.1354 0.0037 -179.8537 -179.9928 0.0673 -0.0037 -179.9436 -0.0014 -179.9552 179.858 -0.0959 0.0014 -179.9958 179.9421 -0.0551 -179.9739 -0.001 -0.0204 179.9525 179.9739 0.001 -0.0289 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 288 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14454 LenP2D= 44135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.39D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00210 0.00321 0.00346 0.00376 0.00406 0.00442 0.00575 0.00786 0.00884 0.01028 0.01526 0.01550 0.01659 0.02001 0.02134 0.02148 0.02156 0.02156 0.02158 0.02159 0.02165 0.02171 0.02179 0.02189 0.02212 0.02332 0.02800 0.02903 0.03108 0.03331 0.03620 0.03704 0.03984 0.04374 0.04400 0.04773 0.04804 0.04902 0.04953 0.05169 0.05271 0.05392 0.05455 0.05797 0.06084 0.06989 0.08186 0.08786 0.08999 0.09631 0.10894 0.12133 0.12544 0.12875 0.13155 0.13530 0.14023 0.15591 0.15715 0.15916 0.15983 0.15996 0.16003 0.16008 0.16024 0.16076 0.16112 0.16601 0.16913 0.18104 0.18425 0.20054 0.21668 0.22003 0.22083 0.22460 0.22700 0.22737 0.23517 0.24058 0.24498 0.24808 0.24986 0.25119 0.25226 0.25462 0.25786 0.25953 0.27072 0.27909 0.28822 0.28918 0.29383 0.29918 0.30139 0.31151 0.32089 0.32699 0.33693 0.33867 0.33939 0.33970 0.34001 0.34050 0.34062 0.34105 0.34147 0.34293 0.34680 0.34982 0.35197 0.35220 0.35270 0.35916 0.36934 0.39577 0.42230 0.42586 0.44486 0.45243 0.45272 0.45377 0.45468 0.46013 0.46371 0.46609 0.47417 0.48613 0.49415 0.50263 0.51272 0.52806 0.53319 0.58246 0.69679 0.88667 0.92364 RFO step: Lambda=-8.06035114D-08. 1 2 0.00096224 0.00000035 0.00000027 0.00000019 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 A80 A81 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.38519 2.65545 1.88159 2.36478 2.66361 1.86952 2.78462 1.93588 1.94054 2.79068 2.48107 2.65409 1.92270 1.91937 2.65288 1.92566 1.92501 2.93330 2.93802 2.87516 2.09016 2.88628 2.09834 2.09169 2.96975 2.90170 2.09539 2.91753 2.09604 2.09277 2.87651 2.08856 2.08908 2.92122 2.09553 2.09523 2.68660 2.67580 2.10972 2.11044 2.66148 2.07356 2.67067 2.07045 2.67234 2.06755 2.67344 2.07551 1.90628 1.92965 1.98406 1.95781 1.97133 2.08180 2.10463 2.08274 2.06178 2.08573 2.00300 2.05337 1.96025 1.90747 1.86548 1.93796 1.90467 1.88516 1.97118 1.92399 1.94773 1.85011 1.91323 1.85132 1.98050 1.88207 1.91363 1.91084 1.87833 1.89719 2.03217 1.88574 1.86943 1.92841 1.86386 1.87787 1.97082 1.87629 1.89513 1.90612 1.92746 1.88553 2.13053 2.10089 2.05166 1.94601 1.91524 1.93976 1.88150 1.89843 1.88081 2.09443 2.12362 2.06502 2.12032 1.93879 2.22381 1.90651 1.94217 1.95930 1.88894 1.90004 1.86501 2.11773 2.08014 2.08531 2.11301 2.08200 2.08809 2.08364 2.12303 2.07652 2.08651 2.09550 2.10118 2.03926 2.14347 2.10045 2.21316 2.08965 1.98022 0.00874 3.12693 3.13565 -0.00737 0.81699 2.93663 -1.28368 -1.44633 0.67331 2.73619 -2.91829 1.28039 -0.80901 -0.13279 2.98868 2.72772 -0.39482 -0.13142 3.02922 2.53671 -0.62244 -0.04670 3.07733 -1.25888 2.95843 0.90594 2.86545 0.79958 -1.25292 0.82947 -1.23640 2.99429 2.81509 0.71146 -1.32440 -1.32635 2.85321 0.81735 0.74973 -1.35390 2.89342 -1.27208 1.84439 2.83915 -0.32757 0.75139 -2.41533 -0.23897 2.91862 1.86949 -1.25610 -2.42262 0.73497 -3.02654 1.07556 -0.94296 1.15319 -1.02789 -3.04641 -0.90601 -3.08709 1.17757 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0.00055 0.00045 0.00048 0.00044 0.00034 0.00037 0.00042 0.00032 0.00035 -0.00090 -0.00077 -0.00074 -0.00062 -0.00069 -0.00057 -0.00049 -0.00044 -0.00045 -0.00039 -0.00051 -0.00046 0.00029 0.00026 0.00021 0.00027 0.00024 0.00018 0.00040 0.00037 0.00032 0.00037 0.00032 0.00040 0.00034 0.00015 0.00010 0.00031 0.00027 0.00029 0.00028 0.00025 0.00027 0.00050 0.00047 0.00049 -0.00040 -0.00045 -0.00033 -0.00038 -0.00031 -0.00036 0.00019 0.00004 0.00009 0.00021 0.00006 0.00011 0.00021 0.00006 0.00011 0.00000 0.00002 0.00004 0.00007 0.00002 0.00009 -0.00003 0.00004 -0.00004 0.00000 -0.00006 -0.00003 0.00000 0.00003 -0.00007 -0.00004 -0.00001 0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00000 -0.00002 2.38525 2.65541 1.88160 2.36480 2.66354 1.86952 2.78437 1.93583 1.94048 2.79072 2.48097 2.65414 1.92272 1.91937 2.65307 1.92570 1.92502 2.93327 2.93803 2.87514 2.09016 2.88624 2.09835 2.09169 2.96989 2.90178 2.09547 2.91752 2.09600 2.09275 2.87647 2.08857 2.08909 2.92123 2.09554 2.09524 2.68658 2.67581 2.10968 2.11046 2.66149 2.07356 2.67066 2.07047 2.67234 2.06755 2.67345 2.07552 1.90624 1.92967 1.98430 1.95800 1.97161 2.08181 2.10428 2.08280 2.06173 2.08542 2.00285 2.05314 1.96017 1.90748 1.86563 1.93787 1.90465 1.88519 1.97116 1.92406 1.94772 1.85006 1.91330 1.85126 1.98049 1.88204 1.91385 1.91094 1.87810 1.89714 2.03200 1.88575 1.86931 1.92852 1.86395 1.87796 1.97083 1.87630 1.89507 1.90620 1.92742 1.88552 2.13042 2.10085 2.05180 1.94609 1.91522 1.93972 1.88150 1.89840 1.88082 2.09448 2.12358 2.06501 2.12033 1.93884 2.22374 1.90655 1.94200 1.95937 1.88900 1.90001 1.86504 2.11773 2.08017 2.08529 2.11303 2.08202 2.08806 2.08366 2.12297 2.07655 2.08652 2.09549 2.10118 2.03929 2.14348 2.10042 2.21329 2.08974 1.98000 0.00859 3.12689 3.13536 -0.00769 0.81701 2.93674 -1.28351 -1.44709 0.67265 2.73557 -2.91817 1.28051 -0.80885 -0.13285 2.98829 2.72716 -0.39507 -0.13063 3.03033 2.53581 -0.62363 -0.04629 3.07745 -1.25913 2.95821 0.90575 2.86536 0.79952 -1.25294 0.82925 -1.23659 2.99413 2.81564 0.71191 -1.32392 -1.32591 2.85355 0.81772 0.75015 -1.35359 2.89378 -1.27298 1.84362 2.83841 -0.32819 0.75069 -2.41590 -0.23947 2.91818 1.86904 -1.25649 -2.42313 0.73452 -3.02625 1.07583 -0.94275 1.15346 -1.02765 -3.04623 -0.90561 -3.08672 1.17789 -0.68514 2.44068 1.47728 -1.68009 -2.75877 0.36705 2.89627 0.81290 -1.26562 -1.22769 2.97212 0.89360 0.80988 -1.27349 2.93117 -1.34487 1.78003 0.74171 -2.41657 2.81282 -0.34547 -1.07090 1.04610 3.06716 1.03237 -3.13382 -1.11276 3.06719 -1.09900 0.92206 3.13108 -0.01339 0.00562 -3.13884 -3.13092 -0.00327 -0.00574 3.12190 -0.00219 3.13741 -3.14090 -0.00130 0.00246 -3.14085 -3.12514 0.01474 3.13892 -0.00125 -0.00073 -3.14091 -3.13897 0.00112 0.00435 -3.13875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000013 0.003989 0.000962 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.428157e-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 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 16 16 18 18 19 19 20 20 21 21 22 22 14 17 43 17 23 44 11 35 36 18 24 24 45 46 24 47 48 10 13 17 25 14 26 27 12 14 28 15 29 30 16 31 32 18 33 34 19 20 37 38 21 39 22 40 23 41 23 42 1.2622 1.4052 0.9957 1.2514 1.4095 0.9893 1.4736 1.0244 1.0269 1.4768 1.3129 1.4045 1.0175 1.0157 1.4038 1.019 1.0187 1.5522 1.5547 1.5215 1.1061 1.5274 1.1104 1.1069 1.5715 1.5355 1.1088 1.5439 1.1092 1.1074 1.5222 1.1052 1.1055 1.5458 1.1089 1.1087 1.4217 1.416 1.1164 1.1168 1.4084 1.0973 1.4133 1.0956 1.4141 1.0941 1.4147 1.0983 -DE/DX = 0.0|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A80 A81 17 23 11 11 35 18 24 24 45 24 24 47 10 10 10 13 13 17 9 9 9 14 14 26 5 5 5 12 12 14 11 11 11 15 15 29 9 9 9 16 16 31 1 1 10 12 12 12 18 18 33 13 13 19 2 2 3 6 6 6 15 15 37 16 16 21 16 16 22 19 19 23 20 20 23 4 4 21 6 6 7 2 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 43 44 35 36 36 24 45 46 46 47 48 48 13 17 25 17 25 25 14 26 27 26 27 27 12 14 28 14 28 28 15 29 30 29 30 30 16 31 32 31 32 32 10 11 11 18 33 34 33 34 34 19 20 20 3 9 9 15 37 38 37 38 38 21 39 39 22 40 40 23 41 41 23 42 42 21 22 22 7 8 8 109.2219 110.5608 113.6784 112.1745 112.9488 119.2785 120.5862 119.3321 118.1313 119.5033 114.7635 117.6494 112.3138 109.2898 106.8842 111.0369 109.1295 108.0114 112.9405 110.2363 111.5968 106.0034 109.6202 106.0727 113.4744 107.8344 109.6428 109.4832 107.6206 108.701 116.4348 108.0448 107.1104 110.4896 106.7915 107.5939 112.9195 107.5037 108.5827 109.2128 110.435 108.0331 122.0702 120.3719 117.5515 111.4981 109.7351 111.1403 107.8021 108.772 107.7622 120.002 121.6742 118.3171 121.4852 111.0844 127.4148 109.2352 111.278 112.2594 108.228 108.8642 106.8574 121.3369 119.1832 119.4797 121.0666 119.2899 119.6387 119.3835 121.6405 118.9759 119.548 120.0634 120.3885 116.8411 122.8118 120.347 126.8049 119.7284 113.458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 44 44 35 35 35 36 36 36 24 24 24 18 18 45 45 46 46 47 47 48 48 13 13 13 17 17 17 25 25 25 10 10 10 17 17 17 25 25 25 10 10 13 13 25 25 9 9 26 26 27 27 5 5 5 14 14 14 28 28 28 5 5 12 12 28 28 11 11 11 29 29 29 30 30 30 9 9 31 31 32 32 12 12 12 33 33 33 34 34 34 13 13 20 20 13 13 19 19 16 16 39 39 16 16 40 40 19 19 41 41 20 20 42 2 2 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 17 17 23 23 11 11 11 11 11 11 18 18 18 24 24 24 24 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 3 9 21 22 12 14 28 12 14 28 15 37 38 7 8 6 8 6 8 6 7 6 7 14 26 27 14 26 27 14 26 27 16 31 32 16 31 32 16 31 32 2 3 2 3 2 3 1 11 1 11 1 11 15 29 30 15 29 30 15 29 30 1 10 1 10 1 10 18 33 34 18 33 34 18 33 34 19 20 19 20 19 20 6 37 38 6 37 38 6 37 38 21 39 21 39 22 40 22 40 23 41 23 41 23 42 23 42 4 22 4 22 4 21 4 0.5008 179.1601 179.6598 -0.4222 46.8102 168.2566 -73.5493 -82.8685 38.5779 156.7719 -167.2055 73.3607 -46.3527 -7.6084 171.2389 156.287 -22.6218 -7.5296 173.5616 145.3428 -35.6633 -2.6757 176.3182 -72.1287 169.5057 51.9064 164.178 45.8124 -71.7869 47.5249 -70.8407 171.56 161.2928 40.7637 -75.8823 -75.9943 163.4767 46.8306 42.9561 -77.5729 165.781 -72.8848 105.6756 162.6715 -18.7681 43.0513 -138.3883 -13.6922 167.2246 107.1139 -71.9693 -138.8059 42.1109 -173.408 61.6253 -54.0275 66.0729 -58.8938 -174.5466 -51.9105 -176.8772 67.4701 -39.2772 139.8224 84.6188 -96.2817 -158.0745 21.0251 165.9265 46.5601 -72.5316 -70.3578 170.2758 51.1841 46.3739 -72.9926 167.9158 -77.0326 102.0141 42.5156 -138.4378 161.1805 -19.7729 -61.3686 59.9346 175.7303 59.1386 -179.5582 -63.7625 175.7251 -62.9717 52.824 179.3979 -0.7681 0.3195 -179.8465 -179.3895 -0.1926 -0.3274 178.8696 -0.1231 179.7606 -179.9566 -0.0729 0.1406 -179.9592 -179.0536 0.8466 179.8476 -0.0726 -0.0392 -179.9594 -179.8511 0.0641 0.249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.1955999999998 AuxInfo=1/0/N:15,12,19,20,21,22,18,13,10,16,9,23,11,14,17,24,5,7,8,6,4,1,2,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,14.3,15.3,16.3,20.2,22.1,24.1/rA:48O1OO1ONN2NNCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s11;s9;s1s10s11;s12;s13;s2s3s9;s6s15;s16;s16;s19;s20;s4s21s22;s6s7s8;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s5;s5;s18;s18;s19;s20;s21;s22;s2;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.788585 0.000000 5.203010 2.266944 0.000000 7.538594 6.458366 7.363967 0.000000 2.853327 6.212774 6.421784 10.292693 0.000000 5.798278 9.565624 8.663487 12.134991 5.255051 0.000000 7.476372 11.390451 10.442566 12.926693 7.412284 2.402090 0.000000 8.005866 11.836071 10.874052 14.345573 7.095322 2.317757 2.279246 0.000000 2.876601 2.394436 2.442977 6.426993 4.757903 7.328880 9.039738 9.633145 0.000000 2.420277 3.451873 3.080705 7.856275 3.517015 6.129130 8.062288 8.387626 1.536995 0.000000 2.406666 5.808905 5.590776 9.723804 1.461380 4.361175 6.529584 6.443833 3.975640 2.590659 0.000000 3.041159 7.052690 6.654617 10.187373 2.469689 2.974720 5.046687 5.088118 4.953834 3.693833 1.534634 0.000000 3.337689 3.491086 3.112967 5.662472 5.663885 7.187190 8.559819 9.492506 1.542869 2.553369 4.658829 5.223726 0.000000 1.231089 4.573234 4.580850 8.219930 2.384376 5.313927 7.236760 7.547876 2.594622 1.525614 1.525717 2.538885 3.290307 0.000000 3.632186 7.162222 6.357717 9.922977 3.835022 2.446959 4.314544 4.762294 4.888768 3.766023 2.544844 1.535383 4.785420 3.055720 0.000000 4.130643 3.714524 3.912702 4.150682 6.747050 8.420252 9.593748 10.710447 2.549279 3.870782 5.905720 6.436819 1.511790 4.438378 6.066074 0.000000 4.299001 1.358834 1.223807 6.688508 5.758703 8.497219 10.286279 10.765701 1.524069 2.518026 5.070568 6.199472 2.554307 3.871263 6.100330 3.233214 0.000000 4.836729 8.597347 7.737015 10.729749 5.012797 1.463710 2.809432 3.638763 6.266480 5.254265 3.907125 2.543779 5.934167 4.475522 1.525068 7.090194 7.515242 0.000000 4.000325 4.562698 5.162116 3.658363 6.815244 8.569525 9.590335 10.816965 3.376517 4.535859 6.135479 6.529700 2.518271 4.670549 6.317149 1.394930 4.309647 7.209901 0.000000 5.439557 3.776262 3.892609 3.658485 7.937536 9.598294 10.743906 11.879882 3.375868 4.816759 7.089989 7.699614 2.517641 5.636792 7.246687 1.394886 3.457987 8.273854 2.416045 0.000000 5.241087 5.319863 6.150444 2.386628 8.053156 9.858874 10.737704 12.071254 4.604340 5.863649 7.469938 7.854388 3.801337 6.000187 7.663624 2.415988 5.309976 8.478120 1.394806 2.789774 0.000000 6.407425 4.662918 5.131554 2.386797 9.022757 10.765120 11.779439 13.032266 4.603856 6.083539 8.271864 8.850899 3.800909 6.779495 8.446251 2.415946 4.645469 9.399597 2.789745 1.394806 2.416045 0.000000 6.324216 5.363128 6.137627 1.360986 9.073881 10.882265 11.776649 13.119938 5.108555 6.526893 8.437438 8.918677 4.301487 6.933717 8.628329 2.789696 5.449717 9.490206 2.415961 2.415922 1.394942 1.394845 0.000000 6.943880 10.804894 9.863704 13.017874 6.445491 1.296684 1.377166 1.375002 8.530080 7.385316 5.627421 4.192032 8.272032 6.551401 3.647188 9.440432 9.719331 2.352140 9.525460 10.611842 10.762628 11.735029 11.803528 0.000000 2.552545 2.352579 3.264627 6.059697 4.635024 7.769468 9.464548 10.064668 1.099710 2.134506 4.141677 5.168432 2.151792 2.672628 5.357807 2.631208 2.113486 6.708795 3.058338 3.550914 4.179594 4.552415 4.811930 8.964549 0.000000 3.074344 3.299981 3.063259 8.536504 3.397290 6.647576 8.743607 8.816815 2.162889 1.097577 2.780709 4.144880 3.475372 2.114424 4.436915 4.694176 2.576809 5.960678 5.389850 5.496085 6.651049 6.737420 7.239327 7.935532 2.591284 0.000000 3.135963 4.122284 3.103370 8.297878 4.016249 5.607375 7.502738 7.846144 2.169547 1.096618 2.802987 3.616316 2.683475 2.136546 3.293789 4.169758 2.945059 4.740871 4.982553 5.034536 6.342180 6.383094 6.941359 6.839225 3.035207 1.767790 0.000000 3.276472 5.786799 5.259557 10.236276 2.090522 4.476187 6.772031 6.484322 4.112057 2.584143 1.095842 2.163492 4.888131 2.153085 2.780864 6.262099 4.952117 4.183796 6.706612 7.320276 8.069363 8.586171 8.915547 5.767043 4.487298 2.518702 2.534038 0.000000 2.817945 7.335275 7.188172 9.872309 2.723473 3.359821 5.065867 5.360165 5.212732 4.166056 2.173982 1.097941 5.370562 2.786955 2.156588 6.394126 6.588000 2.782274 6.251074 7.733670 7.496044 8.770651 8.666927 4.404432 5.240910 4.716608 4.264089 3.075338 0.000000 4.025906 7.918568 7.467789 11.279422 2.695296 2.609719 4.834778 4.420053 5.921545 4.562032 2.155516 1.096923 6.271557 3.474587 2.169419 7.518009 7.078173 2.762836 7.622775 8.763440 8.942530 9.932771 10.012304 3.771542 6.143971 4.838742 4.432122 2.495867 1.763599 0.000000 2.840910 4.419369 4.026143 6.094404 5.256807 6.297407 7.562696 8.591734 2.182260 2.640830 4.170758 4.460163 1.097775 2.903055 3.948640 2.126887 3.479390 4.984470 2.632816 3.343518 3.999306 4.499085 4.759160 7.335486 2.634054 3.711445 2.665044 4.544212 4.510467 5.533925 0.000000 4.227076 3.853757 2.808070 6.113038 6.284906 7.274208 8.594715 9.535081 2.181720 2.969393 5.138359 5.637097 1.097985 3.945242 4.953691 2.141525 2.708791 6.045862 3.352864 2.655086 4.512170 4.020869 4.777282 8.326757 3.053866 3.814434 2.718013 5.169845 5.933685 6.629302 1.746704 0.000000 4.218687 7.086149 6.006628 10.370220 4.104899 2.689708 4.709659 4.868703 4.939202 3.703356 2.746546 2.161149 4.945555 3.367455 1.097058 6.353219 5.940951 2.152936 6.818899 7.409954 8.195952 8.693882 9.039756 3.903916 5.573295 4.226647 3.003009 2.529774 3.061281 2.529682 4.280916 4.920760 0.000000 3.138319 6.508336 5.743343 8.867205 4.151905 3.384048 4.891519 5.687897 4.148243 3.292077 2.806245 2.170981 3.819904 2.722134 1.096082 5.040902 5.433754 2.141805 5.293842 6.227568 6.633954 7.400480 7.575020 4.469547 4.633590 4.167107 2.847153 3.156300 2.493252 3.076394 2.915860 4.018726 1.765091 0.000000 3.807648 7.122316 7.206974 11.294800 1.019353 5.040916 7.248610 6.637713 5.689866 4.356874 2.042908 2.653337 6.568815 3.290450 4.081897 7.707940 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7.068806 5.068629 7.622025 8.956463 8.903827 10.080637 10.052082 6.027267 5.890745 4.683116 4.845359 2.552075 3.018802 2.475495 5.756680 6.952152 4.387725 4.816528 0.000000 2.343484 6.377360 7.303805 9.815921 1.026891 5.749498 7.945035 7.619745 4.939081 3.972947 2.090001 2.971125 5.482735 2.510594 4.399899 6.437113 6.242500 5.496519 6.212500 7.818218 7.417049 8.817398 8.636897 6.967757 4.685358 4.177486 4.528152 2.968199 2.839598 3.305454 4.781494 6.190328 4.815169 4.665561 1.710056 0.000000 5.300219 8.299076 7.576706 10.321098 5.248273 2.150305 3.015730 4.180573 6.169331 5.416607 4.312831 2.778027 5.509352 4.846607 2.171562 6.633757 7.295829 1.116417 7.080417 7.566284 8.305304 8.728873 9.054029 2.842890 6.768762 6.280371 4.842456 4.750416 2.671762 2.933263 4.623250 5.367998 3.077239 2.507108 5.243714 5.479218 0.000000 6.021975 8.000281 6.988339 10.654950 6.026498 2.162760 2.766990 3.998651 6.131324 5.365759 4.810962 3.510332 5.520311 5.277408 2.180194 6.769324 6.943957 1.116796 7.539779 7.474014 8.795653 8.741951 9.332719 2.684599 6.960022 6.148251 4.498672 4.879424 3.864201 3.701532 4.914692 5.046925 2.507860 2.450019 6.090997 6.456514 1.793529 0.000000 3.106187 5.114002 5.106490 4.573914 5.846997 8.154341 9.629037 10.487434 3.255223 4.222103 5.357879 5.658854 2.741670 3.987113 5.907398 2.178650 4.416103 6.959808 1.097278 3.430505 2.169935 3.917226 3.430198 9.291476 2.728256 5.002601 4.910601 6.132763 5.123295 6.707527 2.567412 3.779250 6.526778 5.079874 6.742641 5.259537 6.655474 7.316925 0.000000 5.968027 4.661603 2.843618 4.648184 8.345157 8.854904 9.884791 11.065844 3.671833 4.982548 7.208469 7.303528 2.772188 5.927263 6.595956 2.173331 3.445725 7.488159 3.430561 1.095637 3.921711 2.174670 3.435452 9.808369 4.178315 5.683752 5.002636 7.445937 7.251406 8.372239 3.681089 2.455756 6.778942 5.528814 9.213949 8.233786 7.559329 7.207977 4.336925 0.000000 5.547212 6.660970 6.533252 2.598032 8.254706 10.517928 11.767484 12.836887 5.339605 6.571924 7.868520 8.140904 4.739252 6.480562 8.320684 3.465840 6.077573 9.249370 2.190280 3.920092 1.094100 3.437109 2.167006 11.584996 4.736948 7.254407 7.254648 8.635524 7.521656 9.176310 4.831825 5.590768 8.956955 7.417248 9.143467 7.567808 8.837025 9.499848 2.522444 5.015615 0.000000 7.526716 6.317649 4.960496 2.744385 10.170333 11.053364 11.958974 13.296142 5.596130 7.075495 9.218801 9.346654 4.746285 7.816884 8.807827 3.455278 5.407359 9.636428 3.918257 2.181461 3.450716 1.098314 2.186265 11.985919 5.693461 7.732427 7.305429 9.602170 9.093763 10.442206 5.493906 4.782048 9.127128 7.716413 11.083542 9.862957 9.519966 9.397945 5.015536 2.505332 4.343290 0.000000 5.655441 0.995693 2.389973 7.782361 7.160835 9.407748 11.266794 11.463205 3.281513 3.890459 6.337453 7.351018 4.484817 5.215519 7.121595 4.929422 1.971617 8.552972 5.706240 5.116110 6.528412 6.017138 6.663130 10.594367 3.480335 3.449032 4.313162 6.062924 7.774711 8.231831 5.374236 4.598832 6.751700 6.553410 8.076785 7.329773 9.051830 8.604203 5.953730 4.895534 7.307121 6.471992 0.000000 8.344934 7.750604 6.910700 0.989309 11.110093 12.548030 13.480825 14.838749 6.999284 8.499572 10.402293 10.583561 6.225182 8.947187 10.308135 4.717997 7.057227 11.136213 4.418579 3.938775 3.244371 2.537230 1.986190 13.509124 6.752505 9.143875 8.938636 10.955514 10.136240 11.677784 6.760808 6.579972 10.778248 9.243272 12.035823 10.604095 10.844025 11.047004 5.376917 4.661862 3.569137 2.378996 8.001819 0.000000 9.132938 11.472160 10.499321 13.906218 8.429917 3.300864 1.017450 2.549273 9.661559 8.754516 7.568974 6.134080 9.058655 8.440754 5.320922 10.238822 10.481051 3.839325 10.898457 10.915062 12.091730 12.109948 12.652755 2.112350 10.437510 9.418124 7.899820 7.576425 6.399203 5.706478 8.363705 8.594883 5.513320 5.912942 8.093223 8.921616 4.015313 3.573551 10.594210 10.637934 12.702183 12.719336 12.054643 14.295903 0.000000 7.762883 10.294539 9.275857 12.225639 7.451868 2.696686 1.015686 3.280965 8.309335 7.549934 6.520220 5.007317 7.568122 7.192417 4.142728 8.662409 9.228097 2.605357 9.263195 9.364261 10.419658 10.513110 10.994535 2.098050 9.044228 8.341811 6.767598 6.707773 5.094207 4.820292 6.819180 7.164726 4.602483 4.549345 7.265191 7.810928 2.496650 2.348462 8.971834 9.170462 11.011425 11.155066 10.931191 12.637331 1.743937 0.000000 9.179712 11.823578 11.315539 15.082050 7.740930 3.207319 2.581655 1.019016 10.173925 8.982441 7.220062 5.972969 9.898582 8.443357 5.671020 11.211258 11.067497 4.487160 11.742093 12.097358 13.028540 13.355372 13.782207 2.101947 10.829561 9.442718 8.245058 7.132591 6.375142 5.154850 9.139935 9.614291 5.730966 6.591857 7.140389 8.348418 4.792921 4.756629 11.244111 11.906818 13.548382 14.085523 12.458493 15.579660 2.512616 3.559466 0.000000 8.116426 10.530790 10.246265 14.482809 6.451092 2.491375 3.256467 1.018670 9.078587 7.758151 5.940847 4.925833 9.035918 7.262155 4.744468 10.441788 9.912276 3.953926 10.997761 11.382642 12.347761 12.697844 13.136757 2.050975 9.716415 8.077021 7.050161 5.691851 5.557423 4.036946 8.346637 8.799722 4.591771 5.785308 5.849181 7.187827 4.541141 4.395233 10.468237 11.185949 12.887664 13.460496 11.151316 14.998226 3.544594 4.113618 1.743418 0.000000 0.3214104 0.0844201 0.0785944 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= 265 266 266 266 266 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 18528 NPrTT= 94104 LenC2= 14606 LenP2D= 44447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 267 267 267 267 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1141.93622494537 -1142.13508048305 -0.198855537675 -1142.33911285568 -0.204032372627 -1140.98242374459 1.356689111087 -1142.38195790620 -1.399534161605 -1142.52333009381 -0.141372187613 -1142.52706720408 -0.003737110275 -1142.52725408093 -0.000186876842 -1142.52728726564 -0.000033184710 -1142.52729362686 -0.000006361225 -1142.52748392086 -0.000190294001 -1142.52748738448 -0.000003463622 -1142.52748554505 0.000001839434 -1142.52748787061 -0.000002325558 -1142.52748793993 -0.000000069323 -1142.52748794105 -0.000000001122 -1142.52748794115 -0.000000000100 -1142.52748794117 -0.000000000015 -1142.52748794 18 1.138507618902e+03 -6.644976003698e+03 2.376535635739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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. 1.54415747e+00 -1.88682390e-01 -1.19662351e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 7 7 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 1 1 1 1 -0.014479047 -0.024593556 0.024165710 -0.012534474 0.004170178 0.026582588 0.003402379 0.010996727 -0.046162383 -0.017098572 -0.019623064 0.021765506 0.005762250 0.008906905 0.012578143 -0.008491139 0.012240539 0.001751485 -0.004795838 -0.027010844 -0.002806683 0.027299592 0.009634748 0.000262191 -0.001108958 0.002198187 0.016889748 -0.002360729 -0.000030255 -0.004403459 0.000445023 -0.004195770 0.000460655 -0.003780808 -0.002003021 -0.002914854 -0.001887331 -0.006160837 -0.005942565 0.000499686 0.012094778 -0.020864271 0.002189410 0.003638750 0.003050393 0.019028661 0.011382946 -0.010025248 0.017605507 -0.025760125 0.020494175 0.003168819 0.009114936 -0.002105630 -0.001443250 -0.003866541 0.006610403 -0.006288972 0.000862336 -0.004246144 0.003426110 -0.007435039 0.014303328 -0.001466333 0.006606463 -0.010768112 0.012231131 0.008447746 -0.006033059 0.005492208 0.007018323 0.000955338 -0.000701596 -0.002073394 0.003919195 0.003932985 0.008552512 -0.002335033 0.004798431 0.002658297 -0.007382174 0.001386954 0.000709025 -0.017371115 -0.003878292 -0.000261959 0.006431882 0.006787313 0.000956655 -0.001951292 0.005858738 0.002340010 0.005093995 0.001002399 0.004070046 -0.006646037 0.002447368 0.003057266 -0.006630679 -0.008386849 -0.003679179 0.000072138 0.012164275 -0.001045993 0.005744932 -0.010375153 0.006876353 0.005617400 -0.004867419 -0.008666742 0.008443221 -0.004380719 -0.008473848 -0.009164995 0.005519496 0.000700081 0.002645517 0.001619187 0.003365349 -0.005719749 -0.003024414 -0.003700472 0.004143617 -0.007837127 -0.000429029 -0.004107184 -0.006707255 0.007845736 -0.007779033 -0.014387051 -0.000677440 -0.007010579 0.000601625 -0.002229230 -0.000220132 -0.001998639 0.002495192 0.000432463 0.001404315 -0.000189307 -0.000051269 -0.005793898 0.001165565 0.000227655 0.046162383 0.009889392 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1142.55881227898 -1142.55883860682 -0.000026327842 -1142.55883834876 0.000000258062 -1142.55883880468 -0.000000455919 -1142.55883888036 -0.000000075678 -1142.55883888978 -0.000000009421 -1142.55883889025 -0.000000000472 -1142.55883889033 -0.000000000078 -1142.55883889034 -0.000000000012 -1142.55883889 9 1.137090692124e+03 -6.636499197673e+03 2.373090797707e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 270934 IEndB= 270934 NGot= 402653184 MDV= 402482123 LenX= 402482123 LenY= 402398738 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809837 -18.784662 -18.767789 -18.764429 -14.015251 -14.004642 -13.965134 -13.957049 -10.036422 -9.996621 -9.993114 -9.959009 -9.933882 -9.924697 -9.919382 -9.918671 -9.901070 -9.900942 -9.898050 -9.897385 -9.895624 -9.894470 -9.891786 -9.888456 -1.015799 -0.961179 -0.960399 -0.935618 -0.891168 -0.800265 -0.796715 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0.256975 0.257336 0.268767 0.279472 0.286578 0.292628 0.300978 0.308553 0.312767 0.314850 0.324932 0.332109 0.338007 0.340575 0.347526 0.352521 0.357915 0.367062 0.371687 0.375302 0.378813 0.381926 0.390757 0.396883 0.397242 0.399516 0.404544 0.413616 0.417952 0.419234 0.426228 0.438327 0.439073 0.442380 0.443640 0.450103 0.452396 0.464735 0.469272 0.480269 0.484126 0.484985 0.489470 0.504487 0.509227 0.511042 0.516668 0.521815 0.530114 0.543583 0.547874 0.555231 0.563456 0.572424 0.598471 0.608188 0.619766 0.628951 0.636754 0.640519 0.659101 0.665450 0.671510 0.680620 0.698077 0.700727 0.712327 0.717582 0.726532 0.731190 0.742452 0.755341 0.761927 0.776079 0.777007 0.805465 0.814016 0.827626 0.840692 0.859406 0.870663 0.886115 0.887516 0.892766 0.905752 0.921660 0.926315 0.926789 0.943587 0.948710 0.963674 0.981990 0.988832 0.998832 1.001881 1.016805 1.026473 1.042365 1.048123 1.059180 1.063371 1.064779 1.079572 1.090391 1.101271 1.111629 1.146846 1.166222 1.190402 1.203909 1.216307 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2.340325 2.473483 2.254422 2.266222 2.405142 2.157270 2.223429 2.500012 2.061164 2.502829 2.198819 2.085343 2.333117 1.977988 2.355298 2.525436 2.629397 2.269163 2.562720 2.824347 2.197412 2.171458 2.160219 2.322323 2.337633 2.272389 2.349037 2.440334 2.459782 2.354763 2.405314 2.248368 2.502619 2.226183 2.662406 2.523991 2.468558 2.678034 2.566068 2.740823 2.776158 2.910077 2.716614 2.825366 2.843192 2.965891 2.818510 2.840005 2.947438 3.175637 2.845325 2.924473 2.916821 2.842408 2.879303 2.941662 2.934438 2.966079 2.941655 2.863226 3.001637 2.939267 2.766041 2.749821 2.758017 2.716845 2.804713 2.673986 2.798139 2.563350 2.787063 2.814228 2.857147 2.733465 2.970535 2.970786 3.138418 2.867859 2.807826 3.191272 3.111453 3.332004 3.009539 3.272041 3.433490 3.194208 4.871276 5.100221 5.125269 5.087978 57.407966 57.400943 57.408285 57.410110 57.409599 57.411314 57.408291 57.401905 57.405713 57.392369 57.391576 57.379188 57.393190 57.382480 57.394859 57.382861 80.072465 80.073844 80.072672 80.071267 105.853168 105.845650 105.841583 105.842018 1.137090692124D+03 PT16579.400S Thu Jul 6 09:55:00 2017 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 48 O O O O N N N N 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 H H H H -0.160953 -0.391628 -0.221875 -0.412911 -0.540123 -0.103615 -0.666541 -0.655456 -0.087069 -0.601675 -0.240880 -0.411339 -0.649223 0.197322 -0.401734 0.507370 0.115562 -0.476919 -0.399612 -0.387590 -0.359781 -0.439674 0.308591 0.245150 0.282921 0.244116 0.269250 0.211093 0.229318 0.240631 0.234995 0.238193 0.204043 0.197762 0.264096 0.251481 0.202080 0.204716 0.264912 0.242307 0.250750 0.216775 0.375237 0.351618 0.298076 0.345272 0.288842 0.326118 0.00000 -14.00464 -13.96513 -13.95705 -10.03642 -9.99662 -9.99311 -9.95901 -9.93388 -9.92470 -9.91938 -9.91867 -9.90107 -9.90094 -9.89805 -9.89738 -9.89562 -9.89447 -9.89179 -9.88846 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22.38915 22.40273 22.47011 22.53233 22.54462 22.58487 22.60727 22.62606 22.64656 22.65785 22.68250 22.70062 22.70447 22.71601 22.79128 31.41912 31.48630 31.50291 31.56393 41.46509 41.52599 41.54101 41.55528 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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0.51423 0.23386 0.51160 0.24082 0.51362 0.27101 0.47325 0.14901 0.48575 0.16382 0.49301 0.19603 0.49440 0.16767 0.49572 0.21056 0.49038 0.19141 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 48 O O O O N N N N 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 H H H H -0.224292 -0.418036 -0.235869 -0.437688 -0.589747 -0.116421 -0.659181 -0.634331 -0.115146 -0.604679 -0.198739 -0.397301 -0.622490 0.216603 -0.390871 0.486666 0.137672 -0.464990 -0.382962 -0.391015 -0.350616 -0.392892 0.279452 0.212996 0.295328 0.284297 0.267230 0.218477 0.201214 0.247777 0.226723 0.231763 0.198137 0.200946 0.263808 0.295689 0.197266 0.203141 0.258229 0.251912 0.247579 0.215377 0.377744 0.350428 0.310952 0.337929 0.293722 0.318208 0.00000 2.08141895e+00 -9.39676184e-01 -1.26202061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.2904 -2.3884 -3.2077 6.6320 -98.5020 -134.1572 -148.3626 -14.6693 7.3443 2.4389 28.5052 -7.1499 -21.3554 -14.6693 7.3443 2.4389 256.6436 -23.2051 33.9382 11.6925 -126.1632 -105.6075 1.5105 -16.3015 -73.2133 16.0021 -9544.2451 -2541.8395 -1565.4384 -580.7215 515.4272 -489.2404 -205.3858 158.6444 -88.2256 -2151.7091 -2543.8047 -661.9497 416.8424 77.1295 -126.9724 0 -1142.5588389 3.547E-9 2.334E-5 21.1929557,-5.3157735,-15.8771822,-10.9062663,5.4602792,1.81328 C01[X(C16H24N4O4)] 2.0814189 -0.9396762 -1.2620206 @ -0.000018935 -0.000007092 0.000018062 0.000005173 -0.000024163 0.000000267 -0.000004466 -0.000011465 -0.000023391 0.000030102 0.000006064 -0.000006273 -0.000000134 -0.000098214 -0.000013893 0.000069303 -0.000043275 0.000004761 -0.000008285 -0.000049135 0.000020178 0.000063348 0.000029950 -0.000075599 0.000003295 -0.000021763 0.000008962 -0.000000939 -0.000005112 0.000009905 0.000038672 0.000050259 0.000080239 0.000017352 -0.000001641 0.000015135 -0.000000539 0.000013948 -0.000001466 -0.000016602 0.000019663 -0.000024894 0.000009111 0.000001521 -0.000007635 0.000003215 0.000002910 0.000008931 -0.000010388 0.000032215 0.000031975 -0.000041712 -0.000008196 -0.000012551 -0.000003924 -0.000000775 0.000001722 0.000002358 0.000006693 0.000001550 -0.000001837 0.000001208 -0.000005929 0.000005008 0.000000118 -0.000000184 -0.000038531 -0.000010902 0.000014886 -0.000110853 0.000041426 0.000052764 -0.000001246 0.000003750 0.000000128 0.000011296 -0.000002669 0.000002888 0.000009512 -0.000002888 -0.000004559 0.000001130 -0.000005512 -0.000031603 -0.000000442 0.000008357 -0.000006154 -0.000004972 0.000008288 0.000004736 0.000005608 -0.000000973 -0.000001976 -0.000004702 0.000003995 0.000000740 0.000004369 0.000000527 -0.000004751 -0.000009506 0.000002796 0.000006500 -0.000033355 -0.000000109 -0.000017678 0.000029935 0.000025845 -0.000038944 0.000019790 0.000011798 -0.000006465 -0.000007066 0.000001240 -0.000008524 -0.000001134 0.000001153 0.000002557 -0.000001780 0.000000929 0.000000248 0.000003697 0.000002495 0.000005578 -0.000001920 0.000002927 0.000001377 0.000001242 0.000001753 -0.000002826 -0.000001106 0.000009236 0.000005803 0.000004893 0.000018178 -0.000012734 0.000002331 0.000005873 -0.000018710 -0.000012249 -0.000006966 0.000022696 -0.000004115 -0.000014262 0.000004151 312.1955999999998 AuxInfo=1/0/N:15,12,19,20,21,22,18,13,10,16,9,23,11,14,17,24,5,7,8,6,4,1,2,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,14.3,15.3,16.3,20.2,22.1,24.1/rA:48O1OO1ONN2NNCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s11;s9;s1s10s11;s12;s13;s2s3s9;s6s15;s16;s16;s19;s20;s4s21s22;s6s7s8;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s5;s5;s18;s18;s19;s20;s21;s22;s2;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000128881 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C16H24N4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.1955999999998 0 1 AuxInfo=1/0/N:15,12,19,20,21,22,18,13,10,16,9,23,11,14,17,24,5,7,8,6,4,1,2,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,14.3,15.3,16.3,20.2,22.1,24.1/rA:48O1OO1ONN2NNCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s11;s9;s1s10s11;s12;s13;s2s3s9;s6s15;s16;s16;s19;s20;s4s21s22;s6s7s8;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s5;s5;s18;s18;s19;s20;s21;s22;s2;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32052.inp" -scrdir="/scratch/" chk=000128881-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 000128881 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 16 16 16 16 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 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 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 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| 0.000387 0.000076 0.094682 0.024991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.275923e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1983.7588828001 288 672 288 90 90 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 48 48 48 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 0 312.1955999999998 AuxInfo=1/0/N:15,12,19,20,21,22,18,13,10,16,9,23,11,14,17,24,5,7,8,6,4,1,2,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,14.3,15.3,16.3,20.2,22.1,24.1/rA:48O1OO1ONN2NNCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s11;s9;s1s10s11;s12;s13;s2s3s9;s6s15;s16;s16;s19;s20;s4s21s22;s6s7s8;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s5;s5;s18;s18;s19;s20;s21;s22;s2;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665879 0.000000 5.318732 2.318911 0.000000 7.604979 7.422173 6.771692 0.000000 2.771136 6.259208 7.155900 10.374760 0.000000 6.136489 8.725804 8.234268 12.039907 5.171496 0.000000 8.137919 10.641572 9.745139 13.054603 7.487520 2.430182 0.000000 8.365843 10.841715 10.358702 14.349246 6.962419 2.350012 2.348002 0.000000 2.840896 2.414063 2.488862 6.520588 4.957675 6.976038 8.767786 9.251139 0.000000 2.443994 3.030721 3.425032 7.983804 3.736019 5.838648 7.859842 8.034810 1.552234 0.000000 2.431209 5.467559 6.002993 9.750586 1.473555 4.316694 6.627034 6.349455 3.971520 2.619199 0.000000 3.218158 6.507534 6.537295 9.955529 2.546752 2.972960 5.159933 5.149193 4.653479 3.481264 1.571525 0.000000 3.278863 3.760304 2.902993 5.771486 5.597622 6.716460 8.174061 9.037790 1.554734 2.580541 4.506600 4.686688 0.000000 1.262190 4.276901 4.840868 8.299147 2.432102 5.355292 7.479775 7.562616 2.567179 1.527355 1.535512 2.537158 3.209569 0.000000 4.021005 6.391795 5.919075 9.797914 3.943222 2.464674 4.393252 4.781782 4.520507 3.488034 2.648305 1.543888 4.299158 3.172017 0.000000 4.115634 4.301909 3.422415 4.249986 6.731388 8.063099 9.359619 10.392076 2.564666 3.915621 5.810970 6.000251 1.522183 4.411669 5.700644 0.000000 4.284632 1.405201 1.251385 6.753419 6.143200 7.923500 9.657778 10.105753 1.521470 2.506919 5.123849 5.869721 2.535812 3.866624 5.529338 3.205384 0.000000 5.340487 7.859426 7.148662 10.654539 5.074988 1.476763 2.885630 3.702614 5.923879 5.009779 3.983910 2.553912 5.447214 4.638622 1.545845 6.731886 6.906255 0.000000 3.953928 4.986794 4.632334 3.700127 6.711193 8.624206 9.971086 10.968239 3.291275 4.536748 6.059892 6.311176 2.549986 4.635717 6.319544 1.421685 4.163671 7.338826 0.000000 5.496879 4.736649 3.372726 3.754483 8.058492 8.998337 10.103555 11.277153 3.530545 4.951344 7.054188 7.193960 2.566231 5.682085 6.686542 1.415972 3.616457 7.619319 2.436384 0.000000 5.230339 5.920828 5.549096 2.405522 7.993554 9.949642 11.179038 12.283138 4.564385 5.893196 7.429698 7.674672 3.854218 6.001017 7.687207 2.467271 5.205780 8.635365 1.408393 2.826162 0.000000 6.486033 5.711868 4.544363 2.479778 9.164605 10.281242 11.301294 12.565242 4.742950 6.222900 8.269341 8.423679 3.866549 6.849865 7.996869 2.463247 4.777964 8.879720 2.819947 1.413258 2.454138 0.000000 6.369222 6.236753 5.507500 1.409521 9.130884 10.706211 11.792836 13.024105 5.160678 6.615984 8.427123 8.628174 4.363670 6.979357 8.429997 2.841680 5.459210 9.328769 2.436760 2.443506 1.414141 1.414722 0.000000 7.408796 9.948485 9.317524 13.032163 6.404195 1.312928 1.404483 1.403846 8.197892 7.106868 5.619879 4.256363 7.836484 6.659373 3.689011 9.139806 9.100754 2.408537 9.724974 9.999840 11.013328 11.261834 11.720890 0.000000 2.521880 2.534163 3.246829 6.172111 4.887311 7.640536 9.506124 9.929002 1.106067 2.151768 4.195690 5.051085 2.183494 2.680121 5.212554 2.685735 2.139848 6.631560 2.934201 3.776025 4.118025 4.760293 4.895002 8.896050 0.000000 3.037010 2.647485 3.655220 8.643100 3.820601 6.408864 8.552882 8.470408 2.198809 1.110393 2.926368 4.097662 3.533391 2.121537 4.231521 4.747164 2.647712 5.769553 5.323148 5.695855 6.612859 6.921255 7.313377 7.681024 2.564841 0.000000 3.241923 3.614038 3.441222 8.495435 4.124953 5.122429 7.053106 7.277060 2.213459 1.106876 2.764551 3.244494 2.793502 2.166411 2.815450 4.281733 2.874071 4.281181 5.120322 5.168904 6.491886 6.533481 7.095079 6.337356 3.088165 1.771638 0.000000 3.287538 5.295103 5.872767 10.365102 2.121175 4.327558 6.704854 6.199308 4.179732 2.651180 1.108833 2.180411 4.897781 2.163131 2.820792 6.300762 5.059720 4.170063 6.727379 7.433404 8.114675 8.716277 9.010292 5.603725 4.549808 2.651017 2.573959 0.000000 2.978361 6.876191 6.868237 9.455700 2.800827 3.502354 5.387909 5.661850 4.804653 3.901373 2.186290 1.109179 4.618217 2.742597 2.193789 5.745251 6.174451 2.895998 5.856509 7.002359 7.152806 8.126822 8.186767 4.672836 5.058384 4.652015 3.844935 3.085576 0.000000 4.145927 7.413456 7.513469 11.040849 2.727332 2.475567 4.773098 4.364886 5.697306 4.423646 2.172606 1.107446 5.784603 3.474464 2.144271 7.106679 6.854384 2.644809 7.396295 8.291145 8.748376 9.525369 9.722741 3.687167 6.081309 4.886297 4.129335 2.523146 1.788659 0.000000 2.706172 4.561257 3.929162 6.209638 4.956428 5.976943 7.436275 8.322277 2.161558 2.648265 3.908371 3.872385 1.105217 2.748919 3.622294 2.155410 3.452328 4.700656 2.730208 3.367075 4.098543 4.552393 4.837609 7.098981 2.605704 3.725706 2.828117 4.487511 3.642036 4.973855 0.000000 4.147250 4.040015 2.583883 6.268380 6.160529 6.492588 7.777666 8.743109 2.175949 2.942439 4.902266 4.902194 1.105495 3.812278 4.166188 2.171226 2.663949 5.186350 3.444250 2.684620 4.623328 4.086674 4.872963 7.528176 3.076281 3.858187 2.745076 5.124591 4.977526 5.949984 1.788880 0.000000 4.494900 6.115180 5.684927 10.319672 4.171732 2.678066 4.691809 4.757334 4.589417 3.396526 2.811309 2.183914 4.621193 3.420655 1.108909 6.111327 5.352331 2.160435 6.870732 7.002646 8.259326 8.373490 8.923543 3.853147 5.379767 3.923192 2.530307 2.532343 3.102770 2.564373 4.170076 4.356577 0.000000 3.703151 5.826451 5.118051 8.762903 4.384094 3.416651 4.997981 5.733765 3.779692 3.072690 3.027113 2.201734 3.308003 2.985970 1.108747 4.674052 4.806652 2.173030 5.374730 5.613037 6.722648 6.918837 7.392371 4.535457 4.532849 4.006221 2.425713 3.321680 2.498051 3.076042 2.654177 3.129756 1.791413 0.000000 3.720347 7.201179 8.033842 11.294775 1.024423 4.888294 7.186647 6.423788 5.901597 4.611665 2.105535 2.722462 6.462014 3.353999 4.172819 7.633548 7.068806 5.068629 7.622025 8.956463 8.903827 10.080637 10.052082 6.027268 5.890745 4.683116 4.845359 2.552075 3.018802 2.475495 5.756680 6.952152 4.387724 4.816528 0.000000 2.343485 6.377360 7.303805 9.815921 1.026891 5.749498 7.945036 7.619746 4.939082 3.972947 2.090001 2.971125 5.482735 2.510594 4.399899 6.437113 6.242501 5.496519 6.212501 7.818218 7.417049 8.817398 8.636898 6.967758 4.685358 4.177487 4.528153 2.968200 2.839599 3.305454 4.781494 6.190328 4.815169 4.665562 1.710056 0.000000 5.300219 8.299076 7.576706 10.321098 5.248272 2.150304 3.015730 4.180574 6.169331 5.416607 4.312831 2.778027 5.509351 4.846606 2.171562 6.633756 7.295829 1.116416 7.080417 7.566284 8.305304 8.728872 9.054029 2.842890 6.768761 6.280370 4.842455 4.750416 2.671762 2.933263 4.623249 5.367997 3.077239 2.507107 5.243714 5.479219 0.000000 6.021975 8.000282 6.988339 10.654950 6.026498 2.162760 2.766990 3.998651 6.131325 5.365760 4.810962 3.510332 5.520311 5.277407 2.180195 6.769324 6.943958 1.116797 7.539779 7.474015 8.795653 8.741951 9.332719 2.684599 6.960023 6.148251 4.498673 4.879425 3.864200 3.701533 4.914692 5.046925 2.507860 2.450019 6.090997 6.456515 1.793528 0.000000 3.106187 5.114002 5.106490 4.573914 5.846997 8.154341 9.629037 10.487434 3.255222 4.222103 5.357879 5.658854 2.741669 3.987114 5.907398 2.178650 4.416102 6.959808 1.097278 3.430505 2.169935 3.917225 3.430197 9.291476 2.728255 5.002601 4.910601 6.132764 5.123295 6.707527 2.567411 3.779250 6.526778 5.079875 6.742641 5.259538 6.655474 7.316925 0.000000 5.968027 4.661604 2.843619 4.648184 8.345157 8.854904 9.884790 11.065844 3.671833 4.982549 7.208470 7.303527 2.772188 5.927263 6.595956 2.173331 3.445726 7.488159 3.430561 1.095637 3.921711 2.174670 3.435452 9.808370 4.178316 5.683753 5.002636 7.445937 7.251405 8.372239 3.681089 2.455757 6.778942 5.528814 9.213949 8.233786 7.559329 7.207977 4.336925 0.000000 5.547212 6.660970 6.533251 2.598032 8.254706 10.517928 11.767484 12.836888 5.339604 6.571924 7.868520 8.140904 4.739251 6.480563 8.320684 3.465840 6.077573 9.249371 2.190280 3.920092 1.094099 3.437109 2.167006 11.584997 4.736948 7.254407 7.254648 8.635524 7.521656 9.176310 4.831825 5.590769 8.956955 7.417249 9.143467 7.567809 8.837025 9.499848 2.522444 5.015615 0.000000 7.526715 6.317649 4.960496 2.744385 10.170333 11.053363 11.958973 13.296142 5.596129 7.075495 9.218801 9.346653 4.746284 7.816884 8.807827 3.455277 5.407359 9.636428 3.918257 2.181460 3.450716 1.098314 2.186265 11.985919 5.693460 7.732426 7.305428 9.602170 9.093762 10.442206 5.493906 4.782048 9.127128 7.716413 11.083541 9.862957 9.519965 9.397945 5.015535 2.505331 4.343290 0.000000 5.655441 0.995693 2.389973 7.782361 7.160835 9.407747 11.266794 11.463205 3.281514 3.890459 6.337453 7.351017 4.484818 5.215520 7.121595 4.929423 1.971617 8.552973 5.706240 5.116110 6.528412 6.017139 6.663131 10.594367 3.480335 3.449032 4.313162 6.062924 7.774711 8.231832 5.374237 4.598833 6.751700 6.553411 8.076785 7.329773 9.051829 8.604204 5.953730 4.895535 7.307121 6.471992 0.000000 8.344934 7.750605 6.910701 0.989309 11.110093 12.548030 13.480825 14.838750 6.999284 8.499573 10.402293 10.583561 6.225182 8.947187 10.308135 4.717998 7.057227 11.136213 4.418579 3.938775 3.244371 2.537231 1.986190 13.509125 6.752505 9.143875 8.938636 10.955515 10.136240 11.677784 6.760808 6.579972 10.778248 9.243272 12.035823 10.604095 10.844025 11.047004 5.376916 4.661862 3.569137 2.378996 8.001819 0.000000 9.132938 11.472160 10.499320 13.906217 8.429916 3.300865 1.017450 2.549273 9.661559 8.754516 7.568974 6.134080 9.058655 8.440753 5.320922 10.238821 10.481051 3.839324 10.898457 10.915062 12.091730 12.109948 12.652755 2.112349 10.437510 9.418124 7.899820 7.576426 6.399203 5.706478 8.363704 8.594883 5.513320 5.912942 8.093223 8.921617 4.015313 3.573551 10.594210 10.637933 12.702183 12.719335 12.054643 14.295903 0.000000 7.762883 10.294539 9.275857 12.225639 7.451868 2.696687 1.015687 3.280965 8.309335 7.549934 6.520220 5.007317 7.568122 7.192417 4.142728 8.662409 9.228098 2.605357 9.263195 9.364261 10.419658 10.513110 10.994534 2.098050 9.044228 8.341811 6.767598 6.707773 5.094207 4.820292 6.819180 7.164725 4.602483 4.549344 7.265192 7.810929 2.496650 2.348462 8.971834 9.170461 11.011425 11.155065 10.931191 12.637331 1.743937 0.000000 9.179712 11.823577 11.315539 15.082050 7.740929 3.207320 2.581655 1.019015 10.173925 8.982441 7.220061 5.972969 9.898582 8.443356 5.671020 11.211257 11.067497 4.487159 11.742093 12.097358 13.028539 13.355371 13.782206 2.101947 10.829561 9.442717 8.245058 7.132590 6.375142 5.154850 9.139935 9.614291 5.730966 6.591857 7.140388 8.348418 4.792921 4.756629 11.244111 11.906817 13.548382 14.085522 12.458493 15.579660 2.512617 3.559466 0.000000 8.116427 10.530790 10.246265 14.482809 6.451092 2.491376 3.256467 1.018670 9.078587 7.758151 5.940847 4.925834 9.035919 7.262155 4.744468 10.441789 9.912277 3.953926 10.997762 11.382642 12.347762 12.697844 13.136758 2.050975 9.716415 8.077021 7.050162 5.691851 5.557424 4.036946 8.346638 8.799722 4.591771 5.785308 5.849181 7.187828 4.541142 4.395233 10.468237 11.185949 12.887664 13.460496 11.151316 14.998227 3.544594 4.113619 1.743417 0.000000 C16H24N4O4 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 0 312.1955999999998 AuxInfo=1/0/N:15,12,19,20,21,22,18,13,10,16,9,23,11,14,17,24,5,7,8,6,4,1,2,3/E:(3,4)(5,6)(18,19)/CRV:3.3,4.3,5.3,6.3,10.3,12.3,14.3,15.3,16.3,20.2,22.1,24.1/rA:48O1OO1ONN2NNCCCCCC3CC3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s5;s11;s9;s1s10s11;s12;s13;s2s3s9;s6s15;s16;s16;s19;s20;s4s21s22;s6s7s8;s9;s10;s10;s11;s12;s12;s13;s13;s15;s15;s5;s5;s18;s18;s19;s20;s21;s22;s2;s4;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3214104 0.0844201 0.0785944 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= 18528 NPrTT= 94104 LenC2= 14606 LenP2D= 44447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 7.01D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 266 266 267 267 267 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1142.00433048987 -1141.95500392805 0.049326561816 -1142.36703536661 -0.412031438560 -1142.30497671395 0.062058652656 -1142.52217252591 -0.217195811959 -1142.55574882147 -0.033576295559 -1142.55815926934 -0.002410447871 -1142.55855973044 -0.000400461100 -1142.55858684900 -0.000027118560 -1142.55868182776 -0.000094978763 -1142.55868012161 0.000001706157 -1142.55868272427 -0.000002602666 -1142.55868270161 0.000000022666 -1142.55868279347 -0.000000091862 -1142.55868280164 -0.000000008172 -1142.55868280181 -0.000000000167 -1142.55868280190 -0.000000000089 -1142.55868280183 0.000000000063 -1142.55868280 18 1.137091488415e+03 -6.636500464600e+03 2.373091410583e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306590. IVT= 271414 IEndB= 271414 NGot= 939524096 MDV= 73286147 LenX= 73286147 LenY= 73202762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523324 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878049351. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.79D+02 9.81D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.15D+02 3.15D+00. 144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.33D-01 4.61D-02. 144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.29D-04 8.26D-04. 90 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.35D-08 1.07D-05. 7 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.82D-12 1.99D-07. 2 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 1.15D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 675 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.976 -17.571 183.865 -2.937 -10.277 189.416 428.810 -40.100 305.439 -24.112 -33.934 377.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5027.100S Thu Jul 6 10:16:35 2017 -18.80984 -18.78465 -18.76780 -18.76442 -14.01526 -14.00464 -13.96510 -13.95705 -10.03643 -9.99663 -9.99309 -9.95900 -9.93386 -9.92469 -9.91939 -9.91867 -9.90105 -9.90093 -9.89805 -9.89736 -9.89561 -9.89445 -9.89179 -9.88845 -1.01580 -0.96117 -0.96039 -0.93562 -0.89117 -0.80025 -0.79672 -0.78799 -0.77201 -0.74768 -0.70539 -0.68724 -0.66972 -0.65782 -0.62847 -0.60738 -0.58193 -0.55587 -0.55063 -0.53515 -0.52310 -0.51136 -0.49310 -0.48360 -0.48071 -0.47797 -0.46743 -0.44216 -0.43730 -0.43009 -0.42138 -0.41509 -0.41130 -0.40735 -0.40407 -0.39598 -0.38881 -0.38205 -0.37235 -0.36773 -0.36366 -0.36209 -0.34901 -0.34570 -0.34323 -0.33832 -0.32775 -0.32544 -0.32054 -0.31692 -0.30706 -0.30258 -0.29728 -0.28795 -0.28680 -0.28325 -0.27556 -0.27322 -0.23368 -0.22473 -0.21889 -0.21141 -0.19493 -0.18523 -0.18116 -0.17002 -0.07040 -0.05282 -0.03069 -0.01769 0.01245 0.03761 0.03918 0.04222 0.06918 0.07221 0.07501 0.09026 0.09769 0.10294 0.10378 0.10879 0.11616 0.11849 0.12295 0.13253 0.13630 0.14245 0.14525 0.14951 0.15207 0.15439 0.16173 0.16244 0.16885 0.17069 0.17463 0.18276 0.18408 0.18778 0.19401 0.20085 0.20696 0.20947 0.21403 0.22373 0.22663 0.23429 0.23989 0.24362 0.25051 0.25695 0.25734 0.26878 0.27951 0.28663 0.29262 0.30092 0.30855 0.31279 0.31489 0.32495 0.33213 0.33802 0.34058 0.34757 0.35255 0.35794 0.36710 0.37171 0.37531 0.37889 0.38195 0.39078 0.39690 0.39727 0.39954 0.40455 0.41364 0.41804 0.41929 0.42625 0.43835 0.43910 0.44239 0.44368 0.45013 0.45240 0.46475 0.46931 0.48027 0.48415 0.48501 0.48950 0.50449 0.50925 0.51105 0.51669 0.52185 0.53013 0.54360 0.54788 0.55525 0.56348 0.57246 0.59848 0.60819 0.61981 0.62896 0.63676 0.64053 0.65906 0.66543 0.67147 0.68061 0.69810 0.70076 0.71233 0.71759 0.72653 0.73121 0.74246 0.75535 0.76194 0.77609 0.77703 0.80550 0.81401 0.82764 0.84072 0.85943 0.87067 0.88612 0.88753 0.89278 0.90576 0.92168 0.92633 0.92681 0.94359 0.94871 0.96369 0.98200 0.98884 0.99885 1.00188 1.01682 1.02649 1.04234 1.04813 1.05920 1.06337 1.06478 1.07959 1.09041 1.10127 1.11165 1.14685 1.16623 1.19042 1.20393 1.21634 1.22117 1.23418 1.27363 1.30939 1.31670 1.33376 1.36534 1.38647 1.40075 1.42105 1.44309 1.48321 1.49729 1.52013 1.62296 1.72357 1.72631 1.74727 22.31792 22.38915 22.40273 22.47012 22.53234 22.54462 22.58488 22.60728 22.62607 22.64657 22.65786 22.68250 22.70063 22.70447 22.71602 22.79129 31.41912 31.48630 31.50294 31.56393 41.46508 41.52599 41.54100 41.55529 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 48 O O O O N N N N 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 H H H H -0.224409 -0.418054 -0.235914 -0.437723 -0.589861 -0.116285 -0.659100 -0.634319 -0.114819 -0.604878 -0.198389 -0.397595 -0.622836 0.216983 -0.390594 0.486912 0.137675 -0.465233 -0.382956 -0.391009 -0.350525 -0.393024 0.279503 0.212880 0.295228 0.284274 0.267202 0.218378 0.201231 0.247793 0.226763 0.231794 0.198079 0.200900 0.263783 0.295665 0.197306 0.203168 0.258218 0.251860 0.247531 0.215412 0.377743 0.350424 0.310961 0.337946 0.293713 0.318196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N N N C C C C C C C C C C C C C C C C -0.224409 -0.040311 -0.235914 -0.087299 -0.030413 -0.116285 -0.010194 -0.022410 0.180410 -0.053402 0.019989 0.051429 -0.164279 0.216983 0.008385 0.486912 0.137675 -0.064758 -0.124739 -0.139148 -0.102994 -0.177612 0.279503 0.212880 0.00000 -2.08751967e+00 -1.19061340e+00 1.01672372e+00 2.82976136e+02 -1.75709143e+01 1.83865020e+02 -2.93673886e+00 -1.02770965e+01 1.89415645e+02 -10.2641 -6.3080 -4.4359 -0.0002 0.0003 0.0006 7.9412 12.7076 16.2036 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.8611 12.5685 16.1475 25.5621 29.4487 38.4805 42.6297 47.5300 60.1859 81.9524 94.6211 125.8413 143.5873 151.1222 174.5811 185.7371 199.1667 240.3137 251.1752 262.3466 273.8540 302.0390 313.3290 324.6079 326.5161 357.6350 358.4534 364.2979 400.3518 403.2787 410.9150 428.2327 440.3515 453.5539 468.0915 486.4337 500.2402 543.7941 548.8558 562.6422 575.6442 588.1751 597.9390 633.0198 635.4531 653.4516 675.8698 701.8653 715.1884 753.2117 759.3544 785.2939 808.4840 822.7874 835.3418 843.3290 868.2357 880.1134 895.3214 934.5860 965.2918 966.4743 973.1329 979.6258 1005.4753 1010.2150 1027.7734 1032.7847 1036.7789 1058.0480 1072.0320 1077.9781 1097.5665 1109.1483 1125.4985 1143.1553 1151.7767 1164.2454 1179.7324 1180.2085 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