Gaussian 09 GINC-KIMIK2034 CBGUSER 000216195 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.20179999999976 0 1 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8300.inp" -scrdir="/scratch/" chk=000216195.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000216195 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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 2 2 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 25 25 14 17 43 17 22 44 24 45 26 46 27 47 10 14 34 11 35 36 12 17 28 13 14 29 15 30 31 16 32 33 18 19 20 21 22 37 23 38 24 39 25 40 26 26 41 27 27 42 1.2196 1.3768 0.9954 1.2036 1.3806 0.9877 1.3682 0.9995 1.3716 0.9983 1.3821 0.9866 1.4736 1.4007 1.0242 1.4861 1.0166 1.0185 1.5414 1.5337 1.1353 1.545 1.5441 1.1271 1.5042 1.1139 1.1133 1.5042 1.1163 1.1072 1.4084 1.4007 1.406 1.4001 1.3918 1.0862 1.3988 1.0948 1.3935 1.0967 1.4025 1.0875 1.4177 1.3963 1.0903 1.4212 1.3909 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 22 24 26 27 10 10 14 11 11 35 8 8 8 12 12 17 9 9 9 13 13 14 10 10 10 15 15 30 11 11 11 16 16 32 1 1 8 12 12 18 13 13 20 2 2 3 15 15 22 15 15 23 16 16 24 16 16 25 4 4 18 19 19 26 5 5 20 21 21 27 6 6 22 7 7 24 2 4 5 6 7 8 8 8 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 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 25 25 25 26 26 26 27 27 27 43 44 45 46 47 14 34 34 35 36 36 12 17 28 17 28 28 13 14 29 14 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 11 11 18 19 19 20 21 21 3 10 10 22 37 37 23 38 38 24 39 39 25 40 40 18 26 26 26 41 41 20 27 27 27 42 42 22 23 23 24 25 25 112.6487 111.5563 110.8352 110.6272 111.4165 119.6819 116.2287 120.5192 110.7371 111.3042 107.3733 113.3196 107.787 108.9586 108.8673 110.2196 107.4993 114.4357 107.2732 107.7824 110.1301 109.0595 107.9478 113.8524 109.1061 109.2228 108.6182 110.3617 105.3211 111.25 109.9204 110.421 109.4226 110.5629 105.0822 121.0281 124.1 114.7875 118.4907 121.5467 119.9485 119.2141 120.327 120.4588 120.3171 110.7341 128.9349 118.9495 120.6044 120.4459 121.1128 120.346 118.5295 119.1859 120.9024 119.9117 120.7296 120.2922 118.9779 124.3467 114.5716 121.0813 119.2752 121.1439 119.5808 117.8085 122.2113 119.9802 118.8582 120.246 120.8958 122.6249 117.7411 119.6325 114.4329 124.78 120.7871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 45 46 46 47 47 14 14 14 34 34 34 10 10 34 34 35 35 35 36 36 36 8 8 8 17 17 17 28 28 28 8 8 12 12 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 10 10 30 30 31 31 11 11 32 32 33 33 12 12 19 19 12 12 18 18 13 13 21 21 13 13 20 20 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 4 4 18 18 19 19 41 41 5 5 20 20 21 21 42 42 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 17 17 22 22 24 24 26 26 27 27 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 3 10 18 26 20 27 22 23 24 25 12 17 28 12 17 28 1 11 1 11 13 14 29 13 14 29 15 30 31 15 30 31 15 30 31 2 3 2 3 2 3 16 32 33 16 32 33 16 32 33 1 8 1 8 1 8 18 19 18 19 18 19 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 25 40 25 40 4 26 4 26 26 41 26 41 5 27 5 27 27 42 27 42 6 23 6 23 6 22 6 22 7 25 7 25 7 24 7 24 -3.0574 178.1801 1.9253 -178.3142 179.9592 -0.0187 2.4199 -178.022 -179.0508 1.0107 108.2113 -131.2502 -14.8839 -50.6056 69.9329 -173.7008 8.938 -174.2697 166.835 -16.3728 64.267 -173.2429 -57.2267 -55.0963 67.3938 -176.59 -55.3799 -176.8857 68.4736 -175.3043 63.1899 -51.4508 67.0175 -54.4883 -169.129 -57.0965 124.2768 66.2 -112.4266 -174.4126 6.9608 -148.9044 89.7346 -25.7487 90.1711 -31.1899 -146.6732 -28.1148 -149.4757 95.0409 -125.8105 57.5092 -0.6848 -177.3651 118.2828 -58.3975 140.0412 -41.3277 -98.1825 80.4486 16.8059 -164.563 -79.0704 100.8133 42.5809 -137.5354 157.8552 -22.261 178.7042 -1.4765 0.0506 179.8699 -178.7456 2.5144 -0.1341 -178.8741 -179.9145 0.1479 0.202 -179.7357 179.9078 0.113 -0.21 179.9953 179.7778 0.0321 -0.0418 -179.7875 0.1319 -179.9697 178.8943 -1.2074 179.9238 -0.0978 -0.1379 179.8405 0.1093 -179.8308 179.9067 -0.0334 -0.2528 -179.8028 179.5163 -0.0336 -179.6196 -0.0478 0.4804 -179.9478 0.0364 179.9777 -179.941 0.0002 179.9299 -0.005 -0.1303 179.9348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 282 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= 20503 NPrTT= 105738 LenC2= 16527 LenP2D= 50587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.57D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00114 0.00157 0.00304 0.00443 0.00466 0.00691 0.00823 0.01262 0.01516 0.01575 0.01666 0.01921 0.01942 0.01970 0.02009 0.02013 0.02023 0.02026 0.02036 0.02051 0.02069 0.02071 0.02075 0.02090 0.02111 0.02117 0.02121 0.02130 0.02132 0.02144 0.02295 0.02931 0.03378 0.03793 0.03970 0.04182 0.04423 0.04579 0.04636 0.05408 0.05496 0.05843 0.06221 0.06773 0.07175 0.09563 0.09716 0.13033 0.13204 0.13950 0.15707 0.15836 0.15977 0.16000 0.16001 0.16001 0.16006 0.16011 0.16034 0.16058 0.16263 0.16328 0.16813 0.18656 0.19223 0.19630 0.20929 0.21906 0.22211 0.22412 0.22579 0.23234 0.23510 0.23674 0.24383 0.24595 0.24663 0.24916 0.24926 0.24998 0.25035 0.25305 0.26366 0.26671 0.27310 0.28059 0.30110 0.30301 0.30876 0.30965 0.31900 0.32061 0.32247 0.32395 0.32911 0.33060 0.33978 0.34215 0.34583 0.34787 0.34863 0.35130 0.35244 0.35818 0.39512 0.40316 0.41128 0.41592 0.41693 0.42396 0.43146 0.43923 0.44250 0.44678 0.44697 0.44931 0.45179 0.45797 0.46079 0.46369 0.46669 0.47364 0.47852 0.48114 0.48505 0.48853 0.49307 0.49625 0.49992 0.50188 0.51001 0.51886 0.88775 1.01162 RFO step: Lambda=-9.52365241D-10. 1 2 0.00030699 0.00000005 0.00000004 0.00000002 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 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 2.40545 2.63819 1.88296 2.36445 2.67757 1.86449 2.64487 1.87773 2.64501 1.87723 2.68023 1.86422 2.74851 2.59534 1.94834 2.80830 1.93690 1.94248 2.93534 2.90400 2.09946 2.97148 2.93036 2.09367 2.88225 2.09217 2.09519 2.88096 2.09024 2.09014 2.68573 2.67914 2.68513 2.67926 2.65506 2.07697 2.67273 2.06915 2.65604 2.06961 2.67727 2.07115 2.68255 2.65719 2.06713 2.68613 2.65455 2.07425 1.89755 1.95450 1.89591 1.89643 1.95124 2.13450 2.15324 1.99529 1.97848 1.97403 1.94182 1.98035 1.98126 1.84464 1.90257 1.91173 1.83601 2.01986 1.90525 1.85666 1.94388 1.88508 1.84259 2.01048 1.86323 1.89754 1.92550 1.91141 1.84830 1.99536 1.89171 1.87418 1.91713 1.90119 1.88067 2.15585 2.14681 1.98043 2.06427 2.15137 2.06653 2.10228 2.10032 2.08053 2.13198 1.97532 2.17577 2.10099 2.09009 2.09208 2.11303 2.10504 2.06507 2.09666 2.09622 2.09027 2.10974 2.09125 2.08217 2.18504 1.98761 2.11052 2.09786 2.11347 2.07185 2.09767 2.09040 2.09511 2.08094 2.10035 2.10189 2.10229 2.10349 2.07740 1.98969 2.19010 2.10339 -0.04009 3.08577 0.05885 -3.08821 -3.12846 0.00940 0.01833 -3.12635 -3.12277 0.01619 2.21566 -1.88270 0.12062 -0.94582 1.23900 -3.04086 -0.05640 3.07096 3.10341 -0.05241 1.38894 -2.68519 -0.70466 -0.84249 1.36656 -2.93609 -1.02989 3.10915 1.12234 3.02688 0.88274 -1.10407 1.02662 -1.11753 -3.10434 0.21943 -2.93836 2.44532 -0.71247 -1.78903 1.33637 -2.36473 1.77385 -0.25342 1.72903 -0.41557 -2.44284 -0.28667 -2.43127 1.82465 -2.75388 0.40186 -0.50210 2.65364 1.53961 -1.58783 2.73230 -0.45849 -1.44031 1.65209 0.58744 -2.60335 -1.15848 1.97206 0.97229 -2.18037 3.02841 -0.12424 3.08456 -0.05052 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0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00030 -0.00026 -0.00003 -0.00003 0.00000 -0.00001 0.00003 0.00003 -0.00008 -0.00008 -0.00005 -0.00009 -0.00009 -0.00006 0.00003 0.00002 0.00004 0.00002 0.00007 0.00006 0.00006 0.00006 0.00004 0.00004 -0.00001 0.00000 -0.00003 -0.00004 -0.00003 -0.00005 0.00001 0.00001 -0.00001 -0.00056 -0.00050 -0.00055 -0.00049 -0.00061 -0.00055 0.00003 0.00005 0.00004 0.00004 0.00006 0.00005 0.00004 0.00006 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00015 -0.00014 -0.00016 -0.00015 -0.00013 -0.00012 -0.00033 -0.00034 -0.00035 -0.00036 -0.00034 -0.00034 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00001 0.00005 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00006 -0.00006 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 2.40544 2.63819 1.88297 2.36444 2.67756 1.86449 2.64486 1.87773 2.64501 1.87722 2.68023 1.86422 2.74849 2.59535 1.94835 2.80829 1.93690 1.94248 2.93537 2.90399 2.09945 2.97149 2.93038 2.09367 2.88225 2.09217 2.09519 2.88096 2.09024 2.09014 2.68572 2.67915 2.68513 2.67925 2.65507 2.07697 2.67272 2.06915 2.65604 2.06961 2.67727 2.07115 2.68254 2.65720 2.06713 2.68613 2.65455 2.07425 1.89755 1.95451 1.89592 1.89643 1.95125 2.13451 2.15325 1.99527 1.97849 1.97404 1.94182 1.98035 1.98130 1.84467 1.90254 1.91169 1.83600 2.01987 1.90525 1.85667 1.94386 1.88508 1.84259 2.01046 1.86323 1.89754 1.92550 1.91141 1.84833 1.99534 1.89171 1.87418 1.91713 1.90121 1.88068 2.15586 2.14681 1.98042 2.06428 2.15136 2.06653 2.10226 2.10034 2.08054 2.13198 1.97536 2.17573 2.10100 2.09009 2.09208 2.11302 2.10505 2.06507 2.09666 2.09621 2.09028 2.10973 2.09125 2.08217 2.18504 1.98762 2.11051 2.09786 2.11348 2.07184 2.09768 2.09040 2.09510 2.08094 2.10035 2.10189 2.10230 2.10348 2.07740 1.98969 2.19010 2.10339 -0.04008 3.08583 0.05856 -3.08847 -3.12849 0.00938 0.01832 -3.12635 -3.12274 0.01622 2.21558 -1.88279 0.12057 -0.94590 1.23892 -3.04092 -0.05637 3.07098 3.10345 -0.05239 1.38901 -2.68513 -0.70460 -0.84244 1.36660 -2.93605 -1.02989 3.10915 1.12232 3.02685 0.88271 -1.10413 1.02662 -1.11752 -3.10435 0.21887 -2.93886 2.44478 -0.71296 -1.78963 1.33582 -2.36470 1.77390 -0.25338 1.72907 -0.41552 -2.44279 -0.28662 -2.43121 1.82470 -2.75388 0.40187 -0.50210 2.65365 1.53960 -1.58783 2.73215 -0.45863 -1.44047 1.65193 0.58731 -2.60347 -1.15881 1.97172 0.97194 -2.18072 3.02808 -0.12458 3.08457 -0.05051 -0.01026 3.13784 -3.08520 0.06720 0.00714 -3.12365 3.12749 -0.02330 -0.00316 3.12924 -3.12934 0.02082 0.00133 -3.13170 -3.14050 0.00689 -0.00542 -3.14122 -0.00052 3.14074 3.13051 -0.01141 3.13990 0.00204 0.00746 -3.13039 0.00164 -3.13748 3.13471 -0.00440 0.00204 -3.13651 3.13846 -0.00010 3.14156 -0.00307 0.00029 3.13885 0.00221 -3.13690 3.14008 0.00097 3.14159 -0.00279 -0.00248 3.13632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001424 0.000307 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.983987e-09 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 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 15 15 16 16 18 18 19 19 20 20 21 21 22 23 23 24 25 25 14 17 43 17 22 44 24 45 26 46 27 47 10 14 34 11 35 36 12 17 28 13 14 29 15 30 31 16 32 33 18 19 20 21 22 37 23 38 24 39 25 40 26 26 41 27 27 42 1.2729 1.3961 0.9964 1.2512 1.4169 0.9866 1.3996 0.9937 1.3997 0.9934 1.4183 0.9865 1.4544 1.3734 1.031 1.4861 1.025 1.0279 1.5533 1.5367 1.111 1.5724 1.5507 1.1079 1.5252 1.1071 1.1087 1.5245 1.1061 1.1061 1.4212 1.4177 1.4209 1.4178 1.405 1.0991 1.4143 1.0949 1.4055 1.0952 1.4167 1.096 1.4195 1.4061 1.0939 1.4214 1.4047 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 22 24 26 27 10 10 14 11 11 35 8 8 8 12 12 17 9 9 9 13 13 14 10 10 10 15 15 30 11 11 11 16 16 32 1 1 8 12 12 18 13 13 20 2 2 3 15 15 22 15 15 23 16 16 24 16 16 25 4 4 18 19 19 26 5 5 20 21 21 27 6 6 22 7 7 24 2 4 5 6 7 8 8 8 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 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 25 25 25 26 26 26 27 27 27 43 44 45 46 47 14 34 34 35 36 36 12 17 28 17 28 28 13 14 29 14 29 29 15 30 31 30 31 31 16 32 33 32 33 33 8 11 11 18 19 19 20 21 21 3 10 10 22 37 37 23 38 38 24 39 39 25 40 40 18 26 26 26 41 41 20 27 27 27 42 42 22 23 23 24 25 25 108.7217 111.9848 108.6275 108.6572 111.798 122.2978 123.3716 114.3218 113.3587 113.1036 111.2581 113.4655 113.5178 105.6901 109.0091 109.5342 105.1955 115.7294 109.1628 106.3789 111.3759 108.0071 105.5724 115.1921 106.7551 108.7212 110.3228 109.516 105.8999 114.3256 108.387 107.3825 109.8437 108.9303 107.7547 123.5212 123.0031 113.4704 118.274 123.2643 118.4037 120.4517 120.3396 119.2058 122.1535 113.1776 124.6622 120.3781 119.7532 119.8676 121.0675 120.6101 118.3196 120.1296 120.1046 119.7638 120.8789 119.8196 119.2996 125.1937 113.8816 120.924 120.1985 121.0932 118.7083 120.1877 119.771 120.0409 119.2292 120.3413 120.4294 120.4525 120.5213 119.026 114.0009 125.4837 120.5152 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 45 46 46 47 47 14 14 14 34 34 34 10 10 34 34 35 35 35 36 36 36 8 8 8 17 17 17 28 28 28 8 8 12 12 28 28 9 9 9 14 14 14 29 29 29 9 9 13 13 29 29 10 10 30 30 31 31 11 11 32 32 33 33 12 12 19 19 12 12 18 18 13 13 21 21 13 13 20 20 15 15 37 37 15 15 38 38 16 16 39 39 16 16 40 40 4 4 18 18 19 19 41 41 5 5 20 20 21 21 42 2 2 4 4 5 5 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 17 17 22 22 24 24 26 26 27 27 10 10 10 10 10 10 14 14 14 14 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 3 10 18 26 20 27 22 23 24 25 12 17 28 12 17 28 1 11 1 11 13 14 29 13 14 29 15 30 31 15 30 31 15 30 31 2 3 2 3 2 3 16 32 33 16 32 33 16 32 33 1 8 1 8 1 8 18 19 18 19 18 19 20 21 20 21 20 21 22 37 22 37 23 38 23 38 24 39 24 39 25 40 25 40 4 26 4 26 26 41 26 41 5 27 5 27 27 42 27 42 6 23 6 23 6 22 6 22 7 25 7 25 7 24 7 -2.2968 176.8015 3.3721 -176.9413 -179.2476 0.5387 1.0501 -179.1264 -178.9217 0.9278 126.948 -107.871 6.9109 -54.1913 70.9897 -174.2284 -3.2315 175.9531 177.8126 -3.0028 79.5805 -153.8499 -40.3739 -48.2714 78.2982 -168.2258 -59.0082 178.1412 64.3055 173.4277 50.577 -63.2586 58.8208 -64.0298 -177.8655 12.5722 -168.3559 140.1068 -40.8213 -102.5036 76.5683 -135.489 101.6342 -14.5197 99.0662 -23.8107 -139.9645 -16.4247 -139.3015 104.5446 -157.7856 23.025 -28.7681 152.0425 88.2134 -90.976 156.549 -26.2696 -82.5238 94.6576 33.6579 -149.1607 -66.3758 112.9905 55.7079 -124.9258 173.5153 -7.1184 176.7324 -2.8947 -0.5883 179.7845 -176.7685 3.8507 0.4094 -178.9714 179.1918 -1.3374 -0.1817 179.2892 -179.2986 1.1912 0.0756 -179.4346 -179.939 0.395 -0.3123 -179.9783 -0.0296 179.9509 179.365 -0.6544 179.9035 0.1178 0.4308 -179.3549 0.0946 -179.7641 179.6073 -0.2514 0.1187 -179.7075 179.8202 -0.0059 179.998 -0.1759 0.017 179.843 0.1264 -179.7313 179.913 0.0553 179.9993 -0.1604 -0.1422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.807095 0.000000 4.513719 2.239887 0.000000 6.713107 7.318156 8.376299 0.000000 4.782484 7.783468 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2.411785 7.734156 8.501226 1.417696 1.396313 9.111562 9.786031 0.000000 5.520591 8.405315 8.068617 11.601138 2.442240 10.727256 1.382147 6.582895 6.397155 7.549144 5.063195 8.929397 4.293449 5.600556 9.083351 2.789288 7.897351 10.072744 8.550473 2.437360 2.405167 10.509743 9.069272 1.421191 1.390938 10.049001 0.000000 2.312111 3.344665 2.638314 6.562128 6.114517 6.468366 8.276226 2.132415 4.699843 1.135274 4.089880 2.207759 4.955670 2.557209 2.888745 5.498232 2.165205 4.257161 2.842812 5.048610 6.788922 5.228473 4.179255 6.058534 7.586390 5.208900 7.264452 0.000000 3.134889 4.838552 5.569402 7.530421 5.241792 7.483831 5.908932 2.735231 2.121749 4.161494 1.127086 5.195001 2.189641 2.174216 5.309302 2.551162 4.774696 5.986723 5.305093 3.243634 3.179395 6.571722 5.969708 4.250332 4.218591 6.571887 4.654904 4.502646 0.000000 4.466173 3.367301 3.376202 5.435166 8.603953 6.115825 10.694192 3.461214 5.732845 2.177299 5.725866 1.113934 6.822893 4.387935 2.138550 7.655264 2.757784 3.070465 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5.882452 6.894011 6.533868 8.203441 1.024210 2.602746 2.134101 2.639257 2.762262 4.141172 2.113735 3.244358 4.927467 2.791181 3.879166 3.864158 5.193873 5.843725 4.879399 4.884106 6.288525 6.850051 5.321961 7.035869 3.037291 2.725786 3.800672 2.689730 4.467916 4.760352 0.000000 4.323209 5.948252 7.150297 6.152864 7.306960 6.281902 7.774331 3.792889 1.016619 5.179247 2.076493 5.599947 2.810189 3.342634 5.198429 3.933446 6.113189 5.333507 5.283699 5.036205 4.321270 5.536281 5.499305 6.191407 5.639006 5.621738 6.440949 5.683507 2.397564 6.699201 5.611080 3.520412 2.526576 3.395655 0.000000 3.467080 5.724851 6.690658 4.897396 7.324321 4.742928 8.295604 3.267991 1.018514 4.405570 2.084620 4.597583 2.752758 2.712256 3.882160 4.188828 5.642123 4.056292 3.785410 5.043410 4.992258 4.120691 3.869524 6.373617 6.348372 4.035315 6.928871 4.772218 2.987807 5.641714 4.817605 2.924894 2.707706 3.128965 1.639891 0.000000 5.615756 4.767514 5.989818 2.728749 10.263010 4.598813 11.881326 4.296586 4.930576 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0.96332 0.79005 0.81707 -0.00133 0.05658 0.15382 1.17429 0.81412 0.74408 0.51175 0.93606 0.88162 0.83794 0.13602 0.10460 0.21746 1.17435 0.81399 0.77092 0.30263 0.87602 0.80558 0.89097 0.10627 0.07405 0.06488 1.17432 0.81401 0.76655 0.29815 0.76285 0.92743 0.88690 0.00311 0.06654 0.16753 0.49301 0.21771 0.50488 0.23368 0.50751 0.25311 0.51010 0.25487 0.50356 0.24618 0.51329 0.27839 0.48418 0.18198 0.50946 0.22114 0.50570 0.21496 0.51892 0.24602 0.51321 0.21425 0.50431 0.18372 0.52083 0.24535 0.51273 0.22303 0.51830 0.26070 0.46934 0.14404 0.47910 0.14974 0.47099 0.14965 0.47151 0.14930 0.48023 0.15080 0.1766 -3.2725 -6.5182 7.2958 -116.1485 -155.1828 -151.2258 14.2460 -11.0984 -2.3551 24.7039 -14.3305 -10.3734 14.2460 -11.0984 -2.3551 -170.9618 -67.6748 -56.2205 -4.4625 -84.0406 -90.7590 32.1912 45.6939 -48.6056 1.3568 -9096.7710 -3540.2568 -1540.1180 -30.7617 40.5811 -370.4254 435.5141 635.8651 345.7479 -2348.6743 -2237.5798 -677.8657 242.0916 235.3572 -174.0262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950631 0.000000 4.881547 2.318142 0.000000 7.531379 8.541699 7.838964 0.000000 4.901150 7.139043 8.641805 12.268768 0.000000 6.816986 9.033286 8.565438 2.704034 11.083283 0.000000 6.849436 8.978547 10.793776 13.790741 2.694504 12.556629 0.000000 2.331823 2.682391 3.678027 6.508720 6.779527 6.656959 8.445286 0.000000 3.653429 4.629812 6.158130 7.133933 6.935351 7.142359 7.772757 2.643337 0.000000 2.859177 2.449351 2.472686 6.328831 7.407790 6.639603 9.376995 1.454449 4.074407 0.000000 2.484994 4.328330 5.945244 7.747746 5.494106 7.358186 6.552851 2.446886 1.486086 3.832225 0.000000 4.060952 3.662693 2.917964 5.034454 8.833579 5.775946 10.762501 2.515442 4.730050 1.553318 4.848753 0.000000 2.911973 5.750507 7.244316 8.178143 4.988562 7.290644 5.767361 3.758061 2.590349 5.016530 1.572438 5.951743 0.000000 1.272910 3.442953 4.675819 7.139946 5.573400 6.779766 7.200631 1.373397 2.475067 2.477153 1.550682 3.639322 2.579664 0.000000 4.173107 4.963760 4.377746 3.785383 9.071122 4.252912 10.906463 3.086477 4.779574 2.599227 4.943716 1.525223 5.728333 3.859655 0.000000 3.516560 6.286611 7.962091 9.649623 3.730149 8.623326 4.243368 4.793952 3.804186 5.965372 2.602256 7.106969 1.524539 3.506553 7.024603 0.000000 3.840620 1.396072 1.251212 7.537821 7.717430 8.088073 9.745648 2.502143 4.953711 1.536729 4.705038 2.515816 6.037111 3.490781 3.912365 6.769678 0.000000 5.500224 6.073877 5.369693 2.505268 10.386532 3.734314 12.100461 4.236588 5.479423 3.866224 5.935014 2.529783 6.676002 5.068415 1.421225 8.076203 5.033751 0.000000 3.518474 5.449823 5.088460 4.218898 8.273731 3.727681 10.128459 3.290795 4.804467 3.029541 4.650496 2.590063 5.083000 3.545157 1.417741 6.312950 4.501128 2.438605 0.000000 3.215673 6.020371 7.612033 10.185080 2.431601 9.098751 3.689551 4.937473 4.665184 5.864001 3.242330 7.161310 2.557137 3.613398 7.222320 1.420910 6.505743 8.427373 6.452616 0.000000 4.925034 7.414622 9.232297 10.651528 4.217884 9.603165 3.774065 6.007632 4.545466 7.263402 3.641822 8.373053 2.553043 4.799241 8.264508 1.417802 8.018053 9.224626 7.583300 2.448501 0.000000 6.150939 7.329294 6.689016 1.416909 10.918562 2.447085 12.536274 5.239823 6.112701 5.028527 6.561224 3.830289 7.020726 5.827018 2.452244 8.454416 6.316576 1.404999 2.806376 8.894216 9.538757 0.000000 4.480690 6.833023 6.478329 3.678877 8.941467 2.436258 10.652042 4.521683 5.522579 4.431711 5.435523 3.883895 5.534886 4.576036 2.465746 6.796982 5.913846 2.823938 1.414347 7.059881 7.967731 2.435014 0.000000 4.481078 6.945380 8.607628 11.580755 1.399603 10.421393 2.381632 6.216098 5.913962 7.078606 4.534629 8.444856 3.847663 4.936950 8.576880 2.449367 7.553454 9.809248 7.794708 1.405518 2.818321 10.283667 8.391958 0.000000 5.844803 8.196449 10.081918 12.006172 3.726635 10.876911 2.509562 7.110401 5.834442 8.289053 4.843763 9.508142 3.860875 5.875672 9.485125 2.465592 8.902596 10.515908 8.767447 2.838349 1.416749 10.859358 9.182017 2.453875 0.000000 5.733905 7.671037 7.178380 2.377252 10.267264 1.399679 11.867620 5.371846 6.142692 5.271965 6.351710 4.376605 6.513488 5.631946 2.853247 7.879134 6.702319 2.457444 2.445045 8.285691 8.960801 1.419544 1.406126 9.643882 10.242786 0.000000 5.655537 7.981303 9.795135 12.421144 2.440293 11.240010 1.418319 7.191194 6.409342 8.201180 5.197503 9.532220 4.354810 5.923910 9.615045 2.830353 8.690061 10.769355 8.852148 2.448732 2.433936 11.186392 9.361741 1.421437 1.404730 10.540945 0.000000 2.338125 3.007396 2.853998 6.618944 6.846393 6.535726 8.999397 2.055161 4.594297 1.110985 4.026904 2.191149 4.952906 2.494027 2.851383 5.770692 2.119157 4.250746 2.808979 5.474636 7.146154 5.242585 4.175476 6.648784 8.094680 5.226760 7.872797 0.000000 2.943895 4.078809 6.010422 8.738304 5.056970 8.442568 6.014452 2.916910 2.089143 4.228867 1.107923 5.429951 2.185674 2.134138 5.769074 2.588151 4.767153 6.809628 5.567474 3.044653 3.478176 7.545456 6.455245 4.135383 4.479314 7.399013 4.740991 4.450214 0.000000 4.707192 3.973012 2.534483 5.394760 9.345141 6.210617 11.437149 3.426616 5.795881 2.151759 5.812193 1.107131 6.893347 4.489487 2.173704 7.964820 2.628654 2.996339 3.147223 7.873337 9.275901 4.262788 4.383671 9.099638 10.350838 4.841628 10.265120 2.506669 6.324309 0.000000 4.780425 3.713723 3.140020 5.056708 9.465609 6.227520 11.244293 2.803499 4.654017 2.178897 5.071899 1.108724 6.315598 4.103196 2.164586 7.522095 2.765391 2.660855 3.430879 7.706710 8.697132 4.047090 4.601161 8.992873 9.868826 4.855543 9.992640 3.098017 5.589642 1.768495 0.000000 2.555386 5.976159 7.159310 7.604837 5.154544 6.461007 6.224977 3.771886 3.169791 4.833980 2.189359 5.651216 1.106107 2.568354 5.226702 2.166228 6.022922 6.193172 4.365208 2.830547 3.298771 6.412099 4.678198 4.167926 4.513907 5.741264 4.851118 4.595732 3.002310 6.536901 6.166933 0.000000 3.915779 6.503014 8.011630 8.145250 5.854863 7.289819 6.236381 4.390372 2.581248 5.726247 2.176027 6.487297 1.106054 3.409506 6.137242 2.154451 6.794335 6.895568 5.556795 3.452515 2.609359 7.118707 5.836204 4.602364 4.023653 6.634612 4.825382 5.788050 2.797259 7.498504 6.729170 1.786889 0.000000 3.202554 2.941228 4.127658 6.482563 7.361025 6.897181 8.777598 1.031018 2.090817 2.197303 2.464166 2.882037 3.914314 2.028695 3.438894 5.033968 2.979693 4.324682 3.870230 5.400716 6.090954 5.342385 4.991729 6.668332 7.253017 5.639552 7.494146 3.018234 2.883519 3.879313 2.773505 4.126195 4.328862 0.000000 4.508972 5.156917 6.875641 7.900508 7.198956 7.983163 7.713025 3.535054 1.024963 4.960433 2.113490 5.630704 3.006824 3.357448 5.742186 3.987620 5.672020 6.354633 5.818005 4.978416 4.431400 6.970418 6.490537 6.093692 5.669301 7.042618 6.385303 5.527451 2.313625 6.689356 5.437441 3.805771 2.760479 2.868651 0.000000 3.938836 5.309677 6.549303 6.339978 7.514923 6.289920 8.347026 2.986831 1.027915 4.307210 2.112791 4.676056 2.780851 2.868842 4.415768 4.199825 5.401884 4.940408 4.385867 5.152618 4.924263 5.392119 4.894747 6.461952 6.295576 5.380851 6.947099 4.791910 2.973162 5.775738 4.617263 3.100973 2.549449 2.490174 1.694446 0.000000 6.214052 6.125207 5.305347 2.776536 11.100644 4.617488 12.795524 4.622448 5.849190 4.185087 6.467383 2.717745 7.373927 5.650844 2.185922 8.777102 5.099916 1.099087 3.438129 9.148369 9.895109 2.172567 3.922987 10.522055 11.191196 3.450352 11.465667 4.765842 7.253609 3.060246 2.441176 7.009762 7.560762 4.546266 6.639274 5.379070 0.000000 2.591498 4.982761 4.805800 5.312296 7.267928 4.594621 9.239533 2.948848 4.665240 2.702481 4.184217 2.832469 4.564137 2.917402 2.188559 5.624937 4.134443 3.440383 1.094946 5.583445 6.965385 3.901006 2.160693 6.880542 8.056294 3.424022 8.012440 2.151284 5.014493 3.338649 3.797869 3.817885 5.221232 3.747933 5.687421 4.429060 4.357070 0.000000 2.343112 5.360564 6.745828 9.620720 2.665599 8.568991 4.550132 4.322037 4.630648 5.054092 3.146146 6.372216 2.767426 3.024327 6.478502 2.186209 5.700325 7.756981 5.692272 1.095191 3.443929 8.278151 6.394185 2.168693 3.933478 7.682659 3.440543 4.541464 3.081144 6.998665 7.012549 2.751650 3.825017 4.954829 5.135764 5.090437 8.491447 4.743916 0.000000 5.495816 7.873232 9.693676 10.476696 5.313846 9.494506 4.674556 6.281561 4.409159 7.625820 3.841493 8.602852 2.757241 5.181583 8.402788 2.181016 8.455109 9.226137 7.782653 3.443281 1.096006 9.464830 8.068169 3.914303 2.174439 8.925700 3.424058 7.621502 3.806942 9.574918 8.831226 3.557466 2.350106 6.212960 4.145269 4.666640 9.864495 7.300454 4.352902 0.000000 4.532368 7.412663 7.176874 4.533560 8.581101 2.653868 10.256714 5.079541 5.919216 5.085032 5.632800 4.776217 5.441154 4.847164 3.460653 6.575076 6.568481 3.917737 2.189731 6.787950 7.714505 3.421859 1.093880 8.056178 8.863546 2.156723 9.007301 4.647294 6.653008 5.249604 5.566404 4.456708 5.760127 5.630418 6.867262 5.301742 5.016742 2.498863 6.152746 7.855563 0.000000 6.906125 9.137831 11.085822 12.809063 4.614815 11.675701 2.791750 8.063149 6.566469 9.290578 5.726889 10.481531 4.739002 6.866708 10.435686 3.459396 9.893677 11.410380 9.736499 3.935990 2.187034 11.714847 10.096175 3.450889 1.097648 11.100841 2.177146 9.143309 5.345500 11.354776 10.790021 5.428134 4.706851 8.124463 6.270604 7.001206 12.067751 9.069522 5.031105 2.507604 9.767924 0.000000 4.829314 0.996422 2.384917 9.331906 7.590805 9.926710 9.445011 3.675901 5.534585 3.306694 5.241036 4.390912 6.653613 4.406274 5.784338 7.077456 1.958281 6.850237 6.331279 6.718887 8.160641 8.150667 7.731448 7.518940 8.843276 8.550597 8.547674 3.796211 4.875472 4.518833 4.375346 6.912888 7.415706 3.882308 5.978085 6.252022 6.810408 5.861700 6.068410 8.655214 8.321081 9.764774 0.000000 7.961142 8.513915 7.724156 0.986646 12.777147 3.688211 14.314156 6.684340 7.363291 6.438895 8.085516 5.040556 8.670705 7.472917 4.014246 10.155571 7.508183 2.607189 4.730507 10.692709 11.157836 2.006940 4.429008 12.094329 12.520713 3.235392 12.940343 6.855938 9.017681 5.338782 4.879685 8.183972 8.638786 6.567985 8.085629 6.626597 2.463108 5.817893 10.119349 10.972026 5.365678 13.322186 9.244222 0.000000 5.887169 7.977624 9.535169 13.231306 0.993653 12.006440 2.138729 7.719293 7.742977 8.369780 6.336608 9.809420 5.775972 6.518464 10.058638 4.407416 8.624046 11.367937 9.258445 3.244195 4.626918 11.889430 9.900281 1.958230 3.839960 11.221660 2.440364 7.824697 5.833484 10.319572 10.421209 6.001471 6.559590 8.260399 7.922504 8.342438 12.077526 8.256101 3.626893 5.703154 9.510376 4.550080 8.373766 13.745378 0.000000 7.609361 9.537816 8.989744 2.156597 11.979499 0.993385 13.416155 7.213198 7.632496 7.170659 8.003177 6.153052 8.022644 7.465733 4.663535 9.407346 8.568798 3.853182 4.403367 9.942735 10.352677 2.453329 3.247380 11.285690 11.660816 1.958448 12.078597 7.178419 9.083012 6.557745 6.467914 7.259764 7.951236 7.353349 8.428580 6.746423 4.556731 5.361624 9.428674 10.179886 3.614755 12.434083 10.409989 3.115726 12.907296 0.000000 7.640887 9.729488 11.616414 14.381252 3.679198 13.139405 0.986505 9.139719 8.229085 10.148285 7.111015 11.508540 6.266985 7.902890 11.619321 4.756974 10.537612 12.766160 10.851954 4.440943 4.009069 13.166550 11.326247 3.238287 2.610068 12.496739 2.005978 9.823864 6.567626 12.228831 11.942822 6.791069 6.588759 9.395137 8.067840 8.784799 13.451945 10.005646 5.382536 4.744894 10.924367 2.478841 10.200892 14.907220 3.099318 13.980390 0.000000 0.2658213 0.0813826 0.0692273 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= 291 293 294 295 295 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 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= 20503 NPrTT= 105738 LenC2= 16058 LenP2D= 48977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 283 284 284 287 287 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1331.77447272005 -1331.71856947585 0.055903244201 -1332.13096138268 -0.412391906832 -1332.08205740626 0.048903976418 -1332.31189273479 -0.229835328528 -1332.33809013207 -0.026197397280 -1332.33967481100 -0.001584678930 -1332.34013815671 -0.000463345704 -1332.34016981465 -0.000031657946 -1332.34019313283 -0.000023318176 -1332.34019473110 -0.000001598268 -1332.34019208874 0.000002642358 -1332.34019996864 -0.000007879897 -1332.34020028896 -0.000000320329 -1332.34020030269 -0.000000013725 -1332.34020030311 -0.000000000416 -1332.34020030316 -0.000000000051 -1332.34020030314 0.000000000018 -1332.34020030 18 1.327300827191e+03 -8.007249989801e+03 2.903329494973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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. 6.94778847e-02 -1.28751001e+00 -2.56447446e+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 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004309034 0.014118961 0.066732829 0.006108803 -0.014381699 -0.028059697 -0.028335431 0.057906034 0.032233211 0.019461071 -0.013203242 -0.011905156 -0.018089223 0.019974379 0.012366708 0.018658717 -0.020747897 0.002591920 -0.024353893 0.006500194 0.004454517 0.006982323 -0.003745849 0.007455644 -0.003030556 0.004827758 -0.004239667 -0.010923636 0.010185563 0.009243430 0.002394693 -0.000420380 -0.008350544 0.007973633 0.008821497 -0.006964120 0.004651258 -0.005142762 0.011091986 0.000030722 -0.001706935 -0.066400331 -0.001060791 0.003754818 -0.008311174 0.008904799 -0.003427404 0.005229063 0.021177720 -0.040555311 -0.007195683 -0.003268515 0.000282077 0.005816366 -0.007305097 0.005309149 0.008813076 0.002903804 0.001896699 0.001155834 -0.001793852 -0.006252280 -0.004299485 -0.007327649 0.001083581 0.011850734 -0.002112033 0.001341463 0.002687349 0.002856639 -0.010791037 -0.007569630 0.000554302 -0.001831826 -0.001962574 -0.006572905 0.008339003 -0.003092680 0.013788740 0.004903705 0.002691044 0.000483303 -0.005719704 -0.019869567 0.009498234 -0.003077529 0.006822573 -0.004501733 0.000407277 -0.000666893 -0.001810630 -0.001134103 0.003978953 -0.001102035 0.001745381 -0.006648711 -0.001432660 0.001119579 -0.005326043 -0.003369924 -0.004869250 0.001223528 -0.004836325 -0.006776156 -0.009224601 0.010255598 0.001746917 0.006439071 0.001517332 0.002214110 -0.007431826 0.000890584 -0.000522882 -0.000522448 -0.002124118 -0.001851139 -0.000081759 0.002651485 -0.004857673 -0.002122531 0.000456170 -0.001665417 0.001684058 -0.006166782 -0.004174775 -0.002315772 0.000139639 0.000071127 0.004798407 0.001195080 -0.002062996 0.000911950 0.006044457 -0.001681333 -0.000978721 -0.004263535 0.002493062 0.002373926 -0.001488747 0.001557243 0.000893435 0.066732829 0.013024950 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1332.36485396864 -1332.36487154408 -0.000017575436 -1332.36487142064 0.000000123437 -1332.36487165328 -0.000000232637 -1332.36487166933 -0.000000016048 -1332.36487167377 -0.000000004439 -1332.36487167412 -0.000000000357 -1332.36487167416 -0.000000000035 -1332.36487167413 0.000000000025 -1332.36487167 9 1.326203422596e+03 -7.873154826623e+03 2.836863988698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310664 IEndB= 310664 NGot= 939524096 MDV= 939326483 LenX= 939326483 LenY= 939229942 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.819966 -18.809582 -18.803090 -18.785054 -18.777014 -18.774492 -18.733111 -14.021577 -14.000177 -10.044908 -9.995683 -9.971640 -9.964641 -9.963714 -9.963633 -9.957039 -9.947295 -9.917411 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0.114528 0.123122 0.131743 0.137407 0.142879 0.149659 0.153439 0.158792 0.162264 0.165701 0.168722 0.171994 0.179244 0.182914 0.191461 0.192982 0.198261 0.206677 0.214347 0.221435 0.227015 0.239026 0.240227 0.245495 0.250141 0.258560 0.267083 0.272975 0.278151 0.286823 0.292059 0.300164 0.305487 0.307666 0.310839 0.315829 0.319910 0.325636 0.330751 0.340728 0.341815 0.343390 0.354001 0.358991 0.362666 0.368311 0.371920 0.373355 0.376892 0.381246 0.389141 0.392897 0.400384 0.405225 0.405693 0.409205 0.410268 0.412558 0.416977 0.423468 0.425473 0.428704 0.439061 0.442029 0.451355 0.454171 0.465857 0.472648 0.480697 0.489190 0.490991 0.502432 0.510237 0.514058 0.516507 0.527274 0.543679 0.546526 0.550980 0.567453 0.574192 0.579026 0.588679 0.595550 0.601911 0.606755 0.613938 0.630009 0.637425 0.641786 0.649332 0.655506 0.664675 0.671023 0.684438 0.695338 0.705599 0.713318 0.727326 0.736384 0.738201 0.743490 0.761142 0.772384 0.775217 0.781131 0.782184 0.789987 0.824005 0.832226 0.845198 0.848529 0.862302 0.866307 0.871424 0.876116 0.881444 0.890615 0.893932 0.919505 0.929875 0.934561 0.940754 0.947585 0.961872 0.964997 0.975578 0.985788 0.994262 1.013227 1.020809 1.028732 1.042649 1.047946 1.068676 1.077578 1.089163 1.106414 1.112695 1.117291 1.124770 1.138849 1.148870 1.152523 1.181521 1.196462 1.247758 1.285108 1.328993 1.348712 1.370906 1.380519 1.411246 1.440396 1.481687 1.515138 1.557068 1.608174 1.684265 1.698726 1.709666 1.749299 1.756816 1.799388 22.278072 22.292207 22.424751 22.455344 22.533556 22.543910 22.578581 22.584060 22.597417 22.619442 22.637129 22.651178 22.676638 22.684869 22.711305 22.711900 22.787002 22.792608 31.463236 31.548273 41.443126 41.499591 41.505450 41.526192 41.530308 41.538298 41.598670 29.116056 29.117439 29.117460 29.117011 29.116953 29.116973 29.117266 22.043762 22.049214 15.956475 15.956874 15.955647 15.957371 15.955767 15.955906 15.955565 15.958586 15.956034 15.956120 15.953970 15.955043 15.956098 15.954527 15.955335 15.954413 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0.16473 1.17432 0.81415 0.74408 0.52208 0.92146 0.88609 0.82731 0.12684 0.09475 0.21928 1.17439 0.81401 0.76978 0.32627 0.89513 0.80280 0.85411 0.05550 0.10318 0.06465 1.17438 0.81402 0.76505 0.33130 0.75009 0.93741 0.86411 0.00949 0.04996 0.17825 0.50009 0.21495 0.51043 0.22038 0.50594 0.22700 0.51264 0.27854 0.50783 0.24332 0.51410 0.27887 0.47188 0.17858 0.50018 0.21005 0.49829 0.21363 0.51353 0.26139 0.51361 0.21670 0.50287 0.17772 0.51685 0.25604 0.51098 0.23227 0.51332 0.26983 0.47201 0.14352 0.47943 0.14943 0.47394 0.14571 0.47359 0.14481 0.47998 0.15027 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 O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.299331 -0.397109 -0.230377 -0.492132 -0.435226 -0.432047 -0.489198 -0.358584 -0.638040 -0.156102 -0.237514 -0.569196 -0.588406 0.266217 0.581104 0.526490 0.143214 -0.556429 -0.403490 -0.493505 -0.481636 0.170809 -0.367392 0.186632 -0.330362 0.140185 0.125951 0.284958 0.269185 0.267061 0.208817 0.248845 0.207029 0.349543 0.289766 0.288087 0.225078 0.269693 0.319408 0.227102 0.256744 0.216854 0.384467 0.371134 0.380354 0.381607 0.369743 0.00000 -2.74474832e-01 -1.59846691e+00 -2.57085932e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6976 -4.0629 -6.5345 7.7261 -114.9993 -157.2023 -154.2082 11.4729 -12.4085 1.7559 27.1373 -15.0657 -12.0716 11.4729 -12.4085 1.7559 -115.5826 -63.5804 -55.6561 -96.6693 -122.3585 -74.4663 2.5373 15.7499 -25.9555 36.4743 -10173.8844 -3499.1795 -1849.6208 58.2565 -332.4942 -803.8456 659.5391 667.9644 585.3625 -2630.6101 -2587.5503 -807.3855 156.2908 323.6864 -246.2978 0 -1332.3648717 4.508E-9 3.883E-6 20.1759105,-11.2009987,-8.9749118,8.5298337,-9.2254077,1.3054563 C01 [X(C18H20N2O7)] -0.2744748 -1.5984669 -2.5708593 @ 0.000000072 -0.000002891 -0.000002130 0.000002048 0.000005345 0.000006636 -0.000000160 0.000004303 0.000007250 0.000000383 0.000007874 -0.000005609 0.000002255 -0.000007903 0.000005630 0.000002495 -0.000000782 -0.000007955 0.000003715 -0.000005667 0.000005159 0.000003169 0.000006664 0.000004998 -0.000001256 0.000003755 0.000000230 -0.000008700 -0.000002733 -0.000002818 -0.000003151 -0.000001366 -0.000003624 0.000004637 0.000005481 0.000001020 0.000002282 -0.000001296 0.000002184 -0.000001005 0.000001416 0.000005573 -0.000000187 0.000002421 -0.000002960 -0.000000936 -0.000005805 -0.000002118 -0.000014997 -0.000003148 -0.000000653 -0.000003371 0.000005212 -0.000002117 0.000000848 -0.000001363 -0.000002747 0.000002728 -0.000003322 0.000004769 0.000002670 0.000000091 -0.000000138 0.000002626 -0.000003424 -0.000006695 0.000000531 0.000000746 -0.000004706 0.000002187 -0.000000169 0.000006489 0.000000711 -0.000001967 0.000002628 0.000002030 -0.000000250 -0.000007752 0.000000193 -0.000005259 0.000003933 0.000002093 0.000001750 0.000003664 -0.000001490 0.000001970 0.000002207 -0.000003487 0.000001215 0.000000318 -0.000003619 0.000002481 -0.000001079 0.000000991 -0.000000921 -0.000001284 0.000002064 -0.000000330 -0.000000559 -0.000002943 0.000002866 -0.000001995 -0.000001786 0.000003984 -0.000001030 -0.000001219 0.000001964 -0.000003588 -0.000001261 0.000003850 -0.000004129 0.000001548 -0.000000697 0.000000959 0.000001091 -0.000003028 0.000003126 0.000001143 -0.000001237 -0.000000405 0.000003538 -0.000002935 -0.000004153 0.000001713 -0.000002835 0.000002030 -0.000004435 0.000004277 0.000006552 -0.000002373 0.000001912 -0.000009806 0.000001841 -0.000005006 0.000007805 0.000002718 -0.000000255 -0.000009086 0.000002056 -0.000004986 0.000005981 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000216195 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H20N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.20179999999976 0 1 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2682.inp" -scrdir="/scratch/" chk=000216195-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 000216195 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 2 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| 0.000180 0.000050 0.065875 0.025254 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.724920e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2377.7225828463 310 728 310 99 99 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 0 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.950630 0.000000 4.881546 2.318142 0.000000 7.531379 8.541699 7.838964 0.000000 4.901150 7.139042 8.641805 12.268769 0.000000 6.816986 9.033286 8.565437 2.704034 11.083284 0.000000 6.849436 8.978547 10.793776 13.790741 2.694505 12.556629 0.000000 2.331823 2.682390 3.678027 6.508721 6.779528 6.656960 8.445286 0.000000 3.653429 4.629812 6.158130 7.133933 6.935351 7.142359 7.772757 2.643336 0.000000 2.859177 2.449352 2.472686 6.328831 7.407790 6.639603 9.376996 1.454450 4.074407 0.000000 2.484993 4.328330 5.945244 7.747747 5.494106 7.358187 6.552850 2.446886 1.486087 3.832225 0.000000 4.060951 3.662693 2.917963 5.034455 8.833579 5.775945 10.762501 2.515442 4.730050 1.553317 4.848753 0.000000 2.911973 5.750506 7.244315 8.178143 4.988562 7.290644 5.767361 3.758060 2.590349 5.016529 1.572438 5.951742 0.000000 1.272909 3.442953 4.675819 7.139946 5.573400 6.779767 7.200631 1.373397 2.475067 2.477154 1.550682 3.639322 2.579663 0.000000 4.173107 4.963760 4.377746 3.785383 9.071122 4.252912 10.906462 3.086478 4.779574 2.599227 4.943715 1.525223 5.728332 3.859654 0.000000 3.516560 6.286611 7.962091 9.649623 3.730149 8.623326 4.243368 4.793952 3.804187 5.965371 2.602256 7.106969 1.524540 3.506553 7.024602 0.000000 3.840619 1.396072 1.251212 7.537821 7.717430 8.088073 9.745648 2.502143 4.953712 1.536729 4.705039 2.515816 6.037111 3.490781 3.912365 6.769678 0.000000 5.500223 6.073876 5.369692 2.505268 10.386532 3.734314 12.100461 4.236588 5.479423 3.866223 5.935014 2.529783 6.676001 5.068415 1.421225 8.076203 5.033750 0.000000 3.518474 5.449824 5.088460 4.218898 8.273732 3.727681 10.128460 3.290795 4.804467 3.029541 4.650497 2.590063 5.083000 3.545157 1.417740 6.312950 4.501129 2.438605 0.000000 3.215673 6.020371 7.612033 10.185080 2.431602 9.098751 3.689551 4.937473 4.665184 5.864001 3.242330 7.161309 2.557136 3.613397 7.222319 1.420909 6.505743 8.427372 6.452616 0.000000 4.925034 7.414622 9.232297 10.651528 4.217884 9.603165 3.774064 6.007631 4.545466 7.263402 3.641821 8.373053 2.553043 4.799241 8.264508 1.417803 8.018053 9.224625 7.583300 2.448501 0.000000 6.150939 7.329294 6.689016 1.416909 10.918563 2.447085 12.536274 5.239824 6.112701 5.028527 6.561225 3.830289 7.020725 5.827019 2.452244 8.454416 6.316577 1.404999 2.806376 8.894216 9.538758 0.000000 4.480689 6.833022 6.478328 3.678877 8.941467 2.436258 10.652042 4.521683 5.522579 4.431711 5.435523 3.883895 5.534885 4.576036 2.465745 6.796982 5.913845 2.823938 1.414347 7.059880 7.967731 2.435015 0.000000 4.481078 6.945380 8.607627 11.580754 1.399603 10.421392 2.381632 6.216098 5.913961 7.078606 4.534628 8.444855 3.847663 4.936949 8.576879 2.449366 7.553454 9.809247 7.794708 1.405518 2.818321 10.283667 8.391957 0.000000 5.844803 8.196449 10.081918 12.006172 3.726635 10.876911 2.509562 7.110400 5.834441 8.289053 4.843763 9.508141 3.860875 5.875672 9.485124 2.465592 8.902596 10.515907 8.767447 2.838348 1.416749 10.859358 9.182016 2.453874 0.000000 5.733905 7.671038 7.178380 2.377253 10.267264 1.399679 11.867620 5.371847 6.142692 5.271965 6.351710 4.376605 6.513488 5.631946 2.853246 7.879133 6.702319 2.457444 2.445044 8.285690 8.960801 1.419544 1.406127 9.643881 10.242785 0.000000 5.655538 7.981303 9.795136 12.421145 2.440294 11.240011 1.418319 7.191194 6.409343 8.201181 5.197503 9.532220 4.354811 5.923910 9.615045 2.830353 8.690061 10.769355 8.852149 2.448733 2.433935 11.186392 9.361741 1.421437 1.404729 10.540945 0.000000 2.338125 3.007396 2.853998 6.618944 6.846393 6.535726 8.999397 2.055161 4.594297 1.110985 4.026904 2.191148 4.952905 2.494027 2.851382 5.770691 2.119157 4.250745 2.808979 5.474636 7.146153 5.242585 4.175475 6.648783 8.094679 5.226760 7.872797 0.000000 2.943895 4.078809 6.010421 8.738304 5.056970 8.442567 6.014452 2.916909 2.089143 4.228867 1.107923 5.429950 2.185673 2.134137 5.769073 2.588151 4.767153 6.809627 5.567474 3.044652 3.478176 7.545456 6.455244 4.135383 4.479314 7.399013 4.740991 4.450214 0.000000 4.707192 3.973012 2.534483 5.394761 9.345140 6.210617 11.437149 3.426616 5.795881 2.151758 5.812194 1.107131 6.893347 4.489488 2.173705 7.964820 2.628654 2.996339 3.147223 7.873337 9.275901 4.262788 4.383671 9.099638 10.350838 4.841629 10.265120 2.506669 6.324309 0.000000 4.780424 3.713722 3.140019 5.056708 9.465608 6.227520 11.244292 2.803499 4.654016 2.178896 5.071899 1.108724 6.315597 4.103196 2.164587 7.522094 2.765390 2.660855 3.430879 7.706709 8.697131 4.047090 4.601161 8.992872 9.868825 4.855544 9.992640 3.098017 5.589642 1.768495 0.000000 2.555385 5.976158 7.159310 7.604837 5.154544 6.461007 6.224977 3.771885 3.169791 4.833979 2.189359 5.651215 1.106107 2.568353 5.226701 2.166227 6.022921 6.193171 4.365208 2.830547 3.298771 6.412099 4.678198 4.167925 4.513906 5.741264 4.851119 4.595731 3.002309 6.536901 6.166932 0.000000 3.915779 6.503014 8.011629 8.145251 5.854863 7.289819 6.236380 4.390371 2.581248 5.726247 2.176026 6.487297 1.106054 3.409506 6.137241 2.154451 6.794335 6.895568 5.556795 3.452515 2.609359 7.118707 5.836204 4.602363 4.023653 6.634612 4.825382 5.788049 2.797258 7.498504 6.729170 1.786889 0.000000 3.202554 2.941228 4.127657 6.482562 7.361026 6.897181 8.777598 1.031018 2.090817 2.197303 2.464167 2.882036 3.914314 2.028695 3.438893 5.033968 2.979693 4.324682 3.870230 5.400717 6.090954 5.342385 4.991729 6.668332 7.253017 5.639552 7.494147 3.018234 2.883519 3.879313 2.773504 4.126195 4.328863 0.000000 4.508972 5.156917 6.875641 7.900508 7.198956 7.983163 7.713025 3.535054 1.024963 4.960433 2.113491 5.630704 3.006824 3.357448 5.742186 3.987620 5.672021 6.354633 5.818005 4.978415 4.431400 6.970419 6.490537 6.093691 5.669301 7.042618 6.385303 5.527451 2.313625 6.689357 5.437441 3.805770 2.760479 2.868652 0.000000 3.938836 5.309676 6.549303 6.339978 7.514923 6.289920 8.347027 2.986831 1.027915 4.307210 2.112792 4.676055 2.780851 2.868842 4.415767 4.199826 5.401884 4.940407 4.385867 5.152618 4.924263 5.392118 4.894747 6.461952 6.295576 5.380850 6.947100 4.791909 2.973162 5.775737 4.617262 3.100973 2.549450 2.490174 1.694447 0.000000 6.214051 6.125207 5.305346 2.776536 11.100644 4.617488 12.795524 4.622448 5.849190 4.185087 6.467383 2.717745 7.373926 5.650845 2.185923 8.777101 5.099916 1.099087 3.438129 9.148369 9.895108 2.172567 3.922987 10.522054 11.191195 3.450352 11.465667 4.765842 7.253608 3.060247 2.441176 7.009762 7.560761 4.546265 6.639274 5.379069 0.000000 2.591498 4.982761 4.805799 5.312296 7.267928 4.594621 9.239533 2.948849 4.665241 2.702480 4.184217 2.832469 4.564137 2.917402 2.188558 5.624937 4.134442 3.440382 1.094946 5.583445 6.965385 3.901006 2.160693 6.880542 8.056294 3.424022 8.012441 2.151283 5.014492 3.338649 3.797868 3.817885 5.221232 3.747933 5.687421 4.429060 4.357070 0.000000 2.343112 5.360563 6.745828 9.620720 2.665599 8.568991 4.550132 4.322037 4.630648 5.054092 3.146145 6.372215 2.767426 3.024326 6.478501 2.186209 5.700325 7.756981 5.692272 1.095191 3.443929 8.278152 6.394185 2.168692 3.933478 7.682659 3.440544 4.541463 3.081143 6.998665 7.012548 2.751650 3.825016 4.954829 5.135763 5.090438 8.491447 4.743916 0.000000 5.495816 7.873232 9.693676 10.476696 5.313846 9.494506 4.674555 6.281561 4.409159 7.625820 3.841493 8.602852 2.757242 5.181583 8.402787 2.181017 8.455110 9.226137 7.782653 3.443280 1.096006 9.464830 8.068169 3.914303 2.174438 8.925700 3.424058 7.621501 3.806942 9.574919 8.831226 3.557466 2.350106 6.212960 4.145268 4.666641 9.864495 7.300455 4.352903 0.000000 4.532369 7.412663 7.176873 4.533560 8.581102 2.653868 10.256714 5.079542 5.919217 5.085033 5.632800 4.776217 5.441154 4.847165 3.460653 6.575076 6.568481 3.917737 2.189731 6.787950 7.714505 3.421860 1.093881 8.056178 8.863545 2.156723 9.007301 4.647294 6.653008 5.249605 5.566404 4.456709 5.760128 5.630418 6.867262 5.301743 5.016742 2.498864 6.152747 7.855563 0.000000 6.906125 9.137831 11.085822 12.809063 4.614816 11.675701 2.791750 8.063148 6.566469 9.290578 5.726889 10.481531 4.739002 6.866708 10.435686 3.459396 9.893677 11.410379 9.736499 3.935990 2.187034 11.714847 10.096175 3.450889 1.097649 11.100841 2.177146 9.143309 5.345500 11.354776 10.790021 5.428134 4.706851 8.124464 6.270604 7.001207 12.067751 9.069522 5.031105 2.507603 9.767924 0.000000 4.829315 0.996423 2.384918 9.331906 7.590805 9.926710 9.445011 3.675901 5.534586 3.306694 5.241036 4.390913 6.653613 4.406274 5.784338 7.077456 1.958282 6.850236 6.331280 6.718888 8.160641 8.150668 7.731448 7.518940 8.843276 8.550598 8.547675 3.796212 4.875472 4.518833 4.375346 6.912888 7.415706 3.882308 5.978085 6.252021 6.810408 5.861700 6.068410 8.655215 8.321082 9.764775 0.000000 7.961142 8.513915 7.724156 0.986646 12.777148 3.688210 14.314156 6.684340 7.363291 6.438894 8.085516 5.040556 8.670705 7.472918 4.014246 10.155570 7.508183 2.607189 4.730507 10.692709 11.157836 2.006939 4.429008 12.094328 12.520712 3.235392 12.940343 6.855938 9.017680 5.338782 4.879685 8.183972 8.638786 6.567984 8.085630 6.626596 2.463108 5.817893 10.119349 10.972026 5.365678 13.322186 9.244222 0.000000 5.887169 7.977623 9.535169 13.231306 0.993653 12.006441 2.138730 7.719293 7.742977 8.369780 6.336608 9.809419 5.775972 6.518463 10.058637 4.407416 8.624046 11.367937 9.258445 3.244195 4.626918 11.889430 9.900280 1.958231 3.839960 11.221659 2.440365 7.824697 5.833484 10.319572 10.421209 6.001471 6.559589 8.260399 7.922504 8.342439 12.077525 8.256101 3.626893 5.703154 9.510376 4.550081 8.373766 13.745378 0.000000 7.609361 9.537816 8.989743 2.156597 11.979499 0.993384 13.416155 7.213198 7.632496 7.170658 8.003177 6.153052 8.022643 7.465733 4.663535 9.407346 8.568798 3.853182 4.403366 9.942735 10.352677 2.453328 3.247380 11.285690 11.660816 1.958447 12.078597 7.178418 9.083011 6.557745 6.467913 7.259764 7.951236 7.353348 8.428580 6.746422 4.556731 5.361624 9.428673 10.179886 3.614754 12.434083 10.409989 3.115726 12.907296 0.000000 7.640888 9.729488 11.616414 14.381252 3.679198 13.139406 0.986505 9.139719 8.229085 10.148286 7.111015 11.508540 6.266986 7.902890 11.619320 4.756975 10.537613 12.766159 10.851954 4.440943 4.009069 13.166550 11.326247 3.238288 2.610068 12.496739 2.005978 9.823864 6.567626 12.228831 11.942822 6.791069 6.588759 9.395138 8.067840 8.784800 13.451945 10.005646 5.382536 4.744894 10.924367 2.478841 10.200893 14.907220 3.099318 13.980390 0.000000 C18H20N2O7 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 0 356.20179999999976 AuxInfo=1/0/N:21,19,25,23,13,12,20,18,16,15,11,10,27,26,24,22,14,17,9,8,7,6,5,4,1,2,3/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,27.1/rA:47O1OO1OOOONNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s8;s9;s10;s11;s1s8s11;s12;s13;s2s3s10;s15;s15;s16;s16;s4s18;s19;s5s20;s21;s6s22s23;s7s24s25;s10;s11;s12;s12;s13;s13;s8;s9;s9;s18;s19;s20;s21;s23;s25;s2;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2658213 0.0813826 0.0692273 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= 20503 NPrTT= 105738 LenC2= 16058 LenP2D= 48977. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 4.86D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 283 284 285 287 288 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1331.81734778979 -1331.68053667328 0.136811116511 -1332.12393754225 -0.443400868969 -1332.09568591267 0.028251629582 -1332.31251524501 -0.216829332344 -1332.36200633505 -0.049491090041 -1332.36385703139 -0.001850696333 -1332.36465048076 -0.000793449374 -1332.36479484636 -0.000144365601 -1332.36480126902 -0.000006422660 -1332.36477567819 0.000025590832 -1332.36478300415 -0.000007325961 -1332.36478086648 0.000002137671 -1332.36478356562 -0.000002699144 -1332.36478363122 -0.000000065594 -1332.36478363339 -0.000000002169 -1332.36478363357 -0.000000000180 -1332.36478363361 -0.000000000044 -1332.36478363 18 1.326203851026e+03 -7.873155435497e+03 2.836864217991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311176 IEndB= 311176 NGot= 939524096 MDV= 939325971 LenX= 939325971 LenY= 939229430 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= 939523312 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= 650000000 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= 2.09D-14 1.00D-09 XBig12= 4.84D+02 8.22D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.61D+02 3.55D+00. 141 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 6.23D-01 8.14D-02. 141 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 7.20D-04 1.87D-03. 109 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.01D-07 2.49D-05. 13 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 6.95D-12 3.65D-07. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.58D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 689 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.527 8.061 227.103 -23.588 -12.345 180.029 497.178 14.144 415.347 -67.229 -33.779 372.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7227.700S 2017-11-22T23:32:05.000+01:00 -18.81996 -18.80958 -18.80310 -18.78505 -18.77702 -18.77449 -18.73312 -14.02155 -14.00017 -10.04491 -9.99566 -9.97163 -9.96464 -9.96370 -9.96364 -9.95705 -9.94728 -9.91740 -9.91549 -9.91317 -9.90943 -9.90680 -9.90259 -9.89904 -9.89887 -9.89840 -9.88752 -1.02673 -0.98851 -0.98159 -0.95865 -0.95106 -0.94632 -0.94478 -0.85386 -0.82243 -0.78061 -0.77200 -0.72667 -0.70300 -0.68387 -0.67609 -0.66973 -0.64824 -0.61937 -0.59772 -0.58297 -0.56588 -0.55531 -0.54244 -0.53529 -0.52535 -0.50457 -0.49584 -0.49126 -0.47895 -0.47478 -0.45794 -0.44134 -0.43605 -0.42973 -0.42228 -0.41693 -0.40802 -0.40290 -0.39386 -0.38899 -0.38759 -0.38507 -0.38193 -0.37187 -0.36706 -0.36576 -0.35452 -0.34999 -0.34503 -0.34304 -0.33835 -0.33515 -0.31968 -0.31584 -0.31209 -0.30887 -0.30762 -0.30404 -0.30261 -0.29528 -0.28693 -0.28297 -0.27775 -0.27522 -0.25122 -0.22301 -0.21646 -0.21228 -0.20802 -0.19554 -0.18429 -0.17813 -0.06025 -0.03561 -0.02908 -0.02604 -0.02110 -0.01590 0.00853 0.01530 0.03024 0.05172 0.06517 0.07478 0.09121 0.09468 0.09606 0.10054 0.10157 0.10541 0.11060 0.11105 0.11453 0.12313 0.13175 0.13741 0.14288 0.14965 0.15344 0.15879 0.16225 0.16570 0.16872 0.17199 0.17924 0.18291 0.19144 0.19298 0.19824 0.20668 0.21438 0.22142 0.22700 0.23900 0.24022 0.24547 0.25014 0.25858 0.26713 0.27295 0.27809 0.28675 0.29209 0.30018 0.30550 0.30773 0.31085 0.31584 0.31990 0.32563 0.33075 0.34074 0.34182 0.34338 0.35399 0.35899 0.36268 0.36835 0.37192 0.37337 0.37690 0.38128 0.38916 0.39291 0.40040 0.40523 0.40568 0.40921 0.41027 0.41260 0.41699 0.42349 0.42550 0.42870 0.43908 0.44203 0.45135 0.45418 0.46586 0.47267 0.48068 0.48920 0.49103 0.50244 0.51026 0.51408 0.51654 0.52731 0.54367 0.54653 0.55100 0.56745 0.57420 0.57904 0.58871 0.59555 0.60195 0.60675 0.61395 0.63004 0.63745 0.64179 0.64936 0.65554 0.66470 0.67103 0.68444 0.69535 0.70559 0.71337 0.72735 0.73641 0.73821 0.74351 0.76116 0.77239 0.77521 0.78114 0.78218 0.79002 0.82403 0.83224 0.84520 0.84854 0.86230 0.86631 0.87142 0.87610 0.88144 0.89062 0.89393 0.91950 0.92988 0.93455 0.94075 0.94759 0.96187 0.96499 0.97558 0.98578 0.99427 1.01323 1.02082 1.02875 1.04266 1.04796 1.06868 1.07758 1.08914 1.10643 1.11267 1.11729 1.12478 1.13876 1.14884 1.15250 1.18148 1.19643 1.24776 1.28510 1.32898 1.34869 1.37089 1.38050 1.41126 1.44039 1.48166 1.51515 1.55710 1.60818 1.68427 1.69875 1.70967 1.74930 1.75681 1.79939 22.27808 22.29220 22.42476 22.45536 22.53357 22.54390 22.57859 22.58405 22.59742 22.61944 22.63714 22.65119 22.67664 22.68487 22.71131 22.71189 22.78701 22.79260 31.46324 31.54830 41.44313 41.49959 41.50544 41.52619 41.53031 41.53829 41.59866 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 O O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.299419 -0.397131 -0.230376 -0.492189 -0.435186 -0.432049 -0.489177 -0.358702 -0.638052 -0.156510 -0.237312 -0.569209 -0.588504 0.266666 0.581680 0.526506 0.143279 -0.556716 -0.403796 -0.493495 -0.481694 0.171006 -0.367362 0.186459 -0.330303 0.140130 0.125995 0.285058 0.269102 0.267067 0.208839 0.248842 0.207017 0.349479 0.289770 0.288074 0.225167 0.269659 0.319410 0.227125 0.256701 0.216840 0.384464 0.371120 0.380357 0.381609 0.369758 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 O O O O O O O N N C C C C C C C C C C C C C C C C C C -0.299419 -0.012667 -0.230376 -0.121069 -0.054829 -0.050439 -0.119419 -0.009223 -0.060208 0.128548 0.031791 -0.093303 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.2430 13.3074 20.5209 24.0044 30.0989 36.0826 54.6469 60.4614 85.1893 90.2131 115.4152 133.6079 164.7220 181.6805 203.5762 216.8005 225.4273 244.3495 258.0390 261.0029 276.5324 278.8152 283.0786 287.2841 329.9386 335.1388 337.7758 360.7889 376.5915 400.1961 429.1148 434.5986 436.9304 446.0614 475.3597 487.1240 488.1958 519.7438 530.6632 540.2803 551.8224 567.6978 572.4724 579.7448 590.7842 628.2868 629.3882 682.1790 698.8371 707.8755 720.8230 735.0263 739.4229 745.8005 767.2291 769.1041 784.6442 803.4584 813.0362 833.7589 850.0391 887.2128 891.1373 903.4282 920.6776 932.8785 940.9125 949.2110 954.2654 1026.5058 1045.1158 1068.8898 1072.9707 1082.5753 1090.0954 1129.7589 1138.0572 1140.1430 1149.9371 1154.7925 1161.8745 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