Gaussian 09 GINC-KIMIK2026 CBGUSER 000293646 EM64L-G09RevD.01 23-Apr-2018 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 246.19869999999986 0 1 AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26383.inp" -scrdir="/scratch/" chk=000293646.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 000293646 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 5 7 3 7 4 8 9 5 21 22 12 23 7 10 11 24 25 26 27 28 29 30 13 31 32 14 33 34 35 36 37 15 16 19 38 17 39 18 40 20 41 20 42 43 44 45 1.4684 1.3902 1.4848 1.2858 1.556 1.5392 1.5379 1.5287 1.1081 1.1032 1.5201 1.1133 1.5189 1.5414 1.542 1.1242 1.0933 1.0946 1.0984 1.0957 1.0929 1.0983 1.5047 1.1131 1.1089 1.5003 1.1095 1.1134 1.0986 1.0987 1.0945 1.4034 1.4034 1.3316 1.0951 1.3975 1.0877 1.3968 1.0911 1.3984 1.0884 1.3988 1.0883 1.0797 1.0793 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 5 3 2 2 2 4 4 8 3 3 3 5 5 21 1 1 1 4 4 12 7 7 7 10 10 11 1 1 2 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 13 13 31 6 6 6 14 14 33 5 5 5 35 35 36 10 10 15 11 11 19 13 13 17 13 13 18 15 15 20 16 16 20 14 14 43 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 7 4 8 9 8 9 9 5 21 22 21 22 22 4 12 23 12 23 23 10 11 24 11 24 24 2 6 6 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 15 16 16 19 38 38 17 39 39 18 40 40 20 41 41 20 42 42 43 44 44 18 45 45 117.8283 121.7947 110.3672 108.5281 107.111 110.7501 109.6603 110.3508 111.1951 109.2362 110.5334 109.8659 110.2828 105.5705 111.1708 103.5826 104.3936 113.4853 111.5849 111.9586 110.8795 109.2052 107.7291 110.9829 108.8759 109.0928 126.3218 107.3134 126.3601 111.5429 112.0403 110.5529 108.1311 107.6429 106.7047 111.666 111.5604 110.5663 108.2754 106.5396 108.0283 111.6956 109.5225 109.5598 110.4707 110.0672 105.3275 112.5422 109.4162 109.7338 110.3361 109.2642 105.2938 111.463 110.8123 111.7108 106.2548 108.1519 108.2278 120.256 120.1571 119.5867 123.1909 115.1149 121.691 120.071 120.0806 119.8484 120.1006 119.6301 120.2676 120.2335 119.8211 119.9453 120.2259 119.8518 119.9223 123.0873 124.0665 112.8462 119.7816 120.1008 120.1176 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 7 7 7 5 5 7 7 7 3 3 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 3 3 3 21 21 21 22 22 22 1 1 1 4 4 4 23 23 23 10 10 11 11 24 24 7 7 7 11 11 11 24 24 24 7 7 7 10 10 10 24 24 24 6 6 31 31 32 32 6 6 33 33 34 34 10 10 16 16 10 10 15 15 11 11 38 38 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 7 7 3 3 3 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 12 23 2 6 4 8 9 1 6 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 12 23 1 12 23 1 12 23 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 16 15 16 15 16 19 38 19 38 19 38 17 39 17 39 18 40 18 40 43 44 43 44 20 41 20 41 20 42 20 42 18 45 18 45 17 45 17 45 30.4738 152.6973 -89.9694 -3.2395 176.0073 -20.6332 100.9005 -139.9599 -1.751 179.1419 46.353 -75.0692 169.1913 -73.8541 164.7237 48.9842 164.1221 42.6999 -73.0396 175.0932 -63.5232 55.3566 -63.6083 57.7753 176.6551 58.0104 179.394 -61.7262 60.9056 -177.777 -57.5335 -58.8752 62.4421 -177.3144 178.8628 -59.8199 60.4236 -51.5571 -167.8442 64.5403 69.4965 -46.7907 -174.4062 -174.5394 69.1735 -58.442 -62.5391 55.5736 176.3393 58.1299 176.2426 -62.9917 -174.449 -56.3363 64.4294 137.9083 -42.8453 -99.4953 79.7512 18.8648 -161.8888 -69.5666 53.1453 168.2078 168.8746 -68.4135 46.6491 48.784 171.4958 -73.4416 68.1163 -168.8407 -53.781 -169.3492 -46.3062 68.7535 -49.3876 73.6554 -171.285 -84.221 95.9595 153.61 -26.2095 37.7129 -142.1066 161.1824 -19.4613 38.6558 -141.9879 -76.6545 102.7018 -179.5861 0.5143 0.2344 -179.6652 179.5311 -0.9505 -0.2896 179.2288 179.2301 -0.7192 -0.0849 179.9658 -0.0083 179.9766 179.8916 -0.1235 0.1189 -179.8335 -179.3964 0.6512 -0.1637 179.8464 179.8514 -0.1384 0.1084 -179.9017 -179.9393 0.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 258 270 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13282 LenP2D= 42103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 9.36D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00204 0.00245 0.00254 0.00269 0.00340 0.00432 0.00559 0.00575 0.00775 0.01504 0.01774 0.01808 0.02035 0.02079 0.02100 0.02106 0.02113 0.02116 0.02119 0.02142 0.02979 0.03051 0.03166 0.03664 0.03969 0.04021 0.04111 0.04330 0.04463 0.04665 0.04947 0.05200 0.05382 0.05432 0.05468 0.05511 0.05603 0.05611 0.05656 0.05711 0.05724 0.05787 0.07736 0.08111 0.08367 0.09260 0.09548 0.09760 0.12927 0.12960 0.14330 0.14922 0.15785 0.15933 0.15966 0.15995 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16014 0.16053 0.16068 0.16137 0.16335 0.16737 0.17832 0.18399 0.19302 0.20926 0.21989 0.22006 0.22216 0.22597 0.23390 0.24442 0.24674 0.25856 0.26457 0.28392 0.28534 0.28769 0.29133 0.29990 0.30521 0.31248 0.31482 0.32083 0.32244 0.32272 0.32333 0.32594 0.32715 0.32743 0.32808 0.33351 0.33619 0.33838 0.33863 0.33873 0.33957 0.34176 0.34263 0.34316 0.34378 0.34460 0.34625 0.34755 0.35003 0.35044 0.35114 0.35215 0.35448 0.36111 0.36689 0.41652 0.41740 0.44496 0.45274 0.45817 0.45972 0.47300 0.59467 0.68166 RFO step: Lambda=-2.55774019D-08. 1 2 3 0.00208119 0.00000133 0.00000000 0.00000063 0.00000010 0.00000010 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 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 A82 A83 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 D117 D118 D119 2.83637 2.67363 2.83324 2.45484 2.94209 2.93206 2.92146 2.90681 2.09347 2.09085 2.88747 2.09554 2.87972 2.95392 2.94922 2.08933 2.08985 2.08814 2.08623 2.08816 2.08979 2.08596 2.87483 2.08914 2.09375 2.85882 2.09243 2.09576 2.08644 2.08531 2.08898 2.68253 2.68073 2.56388 2.08118 2.66872 2.07425 2.67248 2.07280 2.67403 2.07148 2.67184 2.07195 2.07111 2.07427 2.07114 2.03339 2.10528 1.93039 1.88634 1.86353 1.95169 1.92101 1.90843 1.94968 1.90200 1.93043 1.89108 1.90664 1.88236 1.91819 1.84888 1.84901 1.99352 1.92408 1.92328 1.92633 1.93435 1.86972 1.91994 1.90626 1.90633 2.22514 1.93122 2.12674 1.93016 1.95163 1.91380 1.89377 1.89418 1.87870 1.93006 1.93513 1.91830 1.89414 1.88470 1.90044 1.97849 1.87822 1.87564 1.92745 1.92019 1.88043 1.98247 1.89890 1.86847 1.91568 1.91395 1.88129 1.92653 1.92959 1.92411 1.89005 1.89820 1.89451 2.10487 2.11270 2.06539 2.18503 2.02009 2.07802 2.11194 2.08256 2.08868 2.11028 2.07651 2.09639 2.09637 2.09317 2.09364 2.09728 2.09218 2.09370 2.12453 2.12135 2.03730 2.08510 2.09860 2.09947 0.56164 2.72333 -1.51678 -0.06668 3.08893 -0.34884 1.79299 -2.43878 -0.04631 3.07984 0.83859 -1.25033 2.96640 -1.26470 2.92957 0.86312 2.89362 0.80470 -1.26175 3.01031 -1.16034 0.92212 -1.14409 0.96844 3.05090 0.98800 3.10053 -1.10019 1.06982 -3.11147 -1.00943 -1.02616 1.07574 -3.10541 3.10663 -1.07466 1.02737 -0.94402 -3.01891 1.08776 1.15132 -0.92357 -3.10009 -3.08547 1.12282 -1.05369 -1.11440 0.97646 3.07131 0.99933 3.09019 -1.09815 -3.10691 -1.01606 1.07879 2.04213 -1.08637 -2.10964 1.04504 -0.03147 3.12321 -1.07155 1.06510 3.08599 3.07176 -1.07478 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0.00015 0.00017 0.00013 0.00016 -0.00011 -0.00014 -0.00016 -0.00005 -0.00007 -0.00010 -0.00008 -0.00011 -0.00014 -0.00149 -0.00116 -0.00145 -0.00112 -0.00139 -0.00106 0.00017 0.00022 0.00022 0.00007 0.00012 0.00011 0.00009 0.00014 0.00013 -0.00018 -0.00014 -0.00013 -0.00017 -0.00013 -0.00012 -0.00023 -0.00019 -0.00017 0.00052 0.00061 0.00047 0.00056 0.00053 0.00062 0.00021 0.00034 0.00017 0.00030 0.00020 0.00033 0.00001 0.00004 -0.00008 -0.00005 -0.00003 0.00006 0.00006 0.00014 0.00011 -0.00001 -0.00003 -0.00014 0.00003 0.00004 0.00000 0.00001 0.00001 0.00001 -0.00008 -0.00008 0.00004 -0.00003 0.00003 -0.00004 -0.00006 0.00001 -0.00005 0.00001 0.00014 -0.00003 0.00007 0.00002 -0.00004 -0.00004 -0.00003 -0.00006 0.00000 0.00003 0.00000 -0.00002 0.00009 -0.00005 -0.00008 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00005 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00001 0.00002 0.00000 0.00010 -0.00007 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00010 0.00006 0.00001 -0.00001 0.00004 -0.00004 -0.00007 0.00005 -0.00003 -0.00006 0.00004 0.00002 -0.00003 -0.00009 0.00012 -0.00001 -0.00007 -0.00003 0.00008 0.00002 -0.00001 -0.00002 0.00006 -0.00003 0.00003 -0.00003 -0.00002 -0.00001 -0.00005 0.00006 0.00001 0.00003 -0.00003 -0.00002 0.00019 -0.00001 -0.00001 -0.00009 -0.00002 -0.00007 0.00020 -0.00002 -0.00002 0.00000 -0.00014 -0.00003 0.00005 -0.00007 0.00004 -0.00003 0.00002 -0.00001 0.00012 -0.00011 0.00000 0.00006 -0.00008 0.00002 -0.00001 0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00007 -0.00008 0.00000 -0.00002 0.00001 -0.00070 -0.00064 -0.00072 0.00055 0.00105 -0.00046 -0.00052 -0.00042 0.00008 -0.00047 0.00028 0.00018 0.00027 0.00034 0.00024 0.00033 0.00024 0.00014 0.00023 0.00017 0.00015 0.00014 0.00009 0.00008 0.00007 0.00014 0.00012 0.00012 -0.00020 -0.00016 -0.00013 -0.00014 -0.00010 -0.00008 -0.00018 -0.00014 -0.00011 0.00031 0.00029 0.00028 0.00039 0.00036 0.00036 0.00031 0.00028 0.00028 -0.00042 -0.00048 -0.00051 -0.00035 -0.00041 -0.00044 -0.00032 -0.00037 -0.00041 -0.00156 -0.00110 -0.00163 -0.00116 -0.00147 -0.00101 0.00007 0.00007 -0.00002 0.00002 0.00002 -0.00007 -0.00001 -0.00001 -0.00010 0.00018 0.00030 0.00025 0.00010 0.00022 0.00016 0.00007 0.00019 0.00014 0.00068 0.00077 0.00063 0.00072 0.00078 0.00088 0.00142 0.00137 0.00130 0.00125 0.00143 0.00138 0.00010 0.00016 0.00001 0.00007 -0.00011 -0.00015 -0.00002 -0.00006 -0.00009 -0.00014 -0.00003 -0.00009 0.00001 0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00005 0.00003 -0.00003 -0.00005 -0.00005 -0.00007 0.00001 0.00004 0.00003 0.00005 2.83651 2.67360 2.83331 2.45486 2.94206 2.93202 2.92143 2.90674 2.09347 2.09088 2.88747 2.09552 2.87981 2.95387 2.94914 2.08933 2.08987 2.08814 2.08624 2.08816 2.08980 2.08597 2.87483 2.08915 2.09378 2.85881 2.09244 2.09578 2.08644 2.08532 2.08898 2.68248 2.68079 2.56387 2.08118 2.66874 2.07425 2.67246 2.07281 2.67401 2.07149 2.67187 2.07195 2.07113 2.07429 2.07114 2.03348 2.10522 1.93035 1.88632 1.86352 1.95167 1.92100 1.90852 1.94975 1.90201 1.93042 1.89112 1.90661 1.88229 1.91825 1.84884 1.84895 1.99356 1.92410 1.92325 1.92623 1.93448 1.86971 1.91987 1.90623 1.90640 2.22516 1.93121 2.12672 1.93022 1.95160 1.91383 1.89374 1.89415 1.87870 1.93001 1.93519 1.91831 1.89417 1.88466 1.90043 1.97867 1.87821 1.87564 1.92736 1.92017 1.88036 1.98267 1.89888 1.86846 1.91568 1.91381 1.88126 1.92659 1.92952 1.92414 1.89002 1.89822 1.89450 2.10499 2.11259 2.06540 2.18509 2.02001 2.07804 2.11193 2.08260 2.08865 2.11029 2.07648 2.09641 2.09639 2.09315 2.09364 2.09726 2.09219 2.09371 2.12454 2.12142 2.03722 2.08510 2.09858 2.09949 0.56094 2.72269 -1.51749 -0.06612 3.08998 -0.34930 1.79247 -2.43920 -0.04623 3.07938 0.83887 -1.25015 2.96667 -1.26436 2.92981 0.86345 2.89385 0.80484 -1.26153 3.01048 -1.16019 0.92226 -1.14400 0.96852 3.05097 0.98814 3.10066 -1.10007 1.06962 -3.11163 -1.00957 -1.02630 1.07563 -3.10549 3.10645 -1.07480 1.02726 -0.94371 -3.01862 1.08804 1.15170 -0.92321 -3.09973 -3.08517 1.12311 -1.05342 -1.11482 0.97598 3.07080 0.99898 3.08978 -1.09859 -3.10723 -1.01643 1.07839 2.04057 -1.08747 -2.11127 1.04388 -0.03294 3.12221 -1.07148 1.06517 3.08597 3.07178 -1.07476 0.94604 0.97963 3.11628 -1.14611 1.08197 -3.06184 -1.03324 -3.06616 -0.92679 1.10181 -0.97412 1.16526 -3.08933 -1.33422 1.78475 2.83982 -0.32439 0.76643 -2.39778 2.12649 -1.02564 -0.00360 3.12746 -2.06708 1.06398 3.11738 -0.02635 -0.00219 3.13727 -3.11734 0.02858 0.00213 -3.13513 3.13392 -0.00673 0.00318 -3.13746 0.00004 3.13771 -3.13940 -0.00174 0.00006 -3.13406 3.13728 0.00315 0.00219 3.13691 -3.13547 -0.00075 -0.00225 -3.13696 3.13187 -0.00284 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.008543 0.002081 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.676210e-08 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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 5 7 3 7 4 8 9 5 21 22 12 23 7 10 11 24 25 26 27 28 29 30 13 31 32 14 33 34 35 36 37 15 16 19 38 17 39 18 40 20 41 20 42 43 44 45 1.5009 1.4148 1.4993 1.299 1.5569 1.5516 1.546 1.5382 1.1078 1.1064 1.528 1.1089 1.5239 1.5631 1.5607 1.1056 1.1059 1.105 1.104 1.105 1.1059 1.1038 1.5213 1.1055 1.108 1.5128 1.1073 1.109 1.1041 1.1035 1.1054 1.4195 1.4186 1.3567 1.1013 1.4122 1.0976 1.4142 1.0969 1.415 1.0962 1.4139 1.0964 1.096 1.0977 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A82 A83 5 3 2 2 2 4 4 8 3 3 3 5 5 21 1 1 1 4 4 12 7 7 7 10 10 11 1 1 2 3 3 3 25 25 26 3 3 3 28 28 29 6 6 6 13 13 31 6 6 6 14 14 33 5 5 5 35 35 36 10 10 15 11 11 19 13 13 17 13 13 18 15 15 20 16 16 20 14 14 43 17 17 18 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 7 4 8 9 8 9 9 5 21 22 21 22 22 4 12 23 12 23 23 10 11 24 11 24 24 2 6 6 25 26 27 26 27 27 28 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 35 36 37 36 37 37 15 16 16 19 38 38 17 39 39 18 40 40 20 41 41 20 42 42 43 44 44 18 45 45 116.5045 120.6239 110.6034 108.0792 106.7724 111.8236 110.0657 109.3449 111.7086 108.9765 110.6055 108.3511 109.2426 107.8511 109.9044 105.9328 105.9403 114.2204 110.2417 110.196 110.3704 110.8302 107.1268 110.0046 109.2207 109.2245 127.4911 110.6506 121.8534 110.5901 111.8201 109.6529 108.5051 108.5283 107.6417 110.5845 110.8747 109.9105 108.5265 107.9852 108.8874 113.3589 107.6139 107.4664 110.435 110.0189 107.7406 113.5871 108.7991 107.0556 109.7606 109.6612 107.7902 110.3822 110.5575 110.2431 108.2917 108.7589 108.5475 120.6003 121.0489 118.3384 125.193 115.7426 119.0618 121.0054 119.3219 119.6725 120.9101 118.9753 120.1141 120.1133 119.9297 119.9566 120.1654 119.873 119.9603 121.7264 121.5446 116.7289 119.4672 120.2407 120.2909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 7 7 7 5 5 7 7 7 3 3 2 2 2 8 8 8 9 9 9 2 2 2 4 4 4 9 9 9 2 2 2 4 4 4 8 8 8 3 3 3 21 21 21 22 22 22 1 1 1 4 4 4 23 23 23 10 10 11 11 24 24 7 7 7 11 11 11 24 24 24 7 7 7 10 10 10 24 24 24 6 6 31 31 32 32 6 6 33 33 34 34 10 10 16 16 10 10 15 15 11 11 38 38 13 13 39 39 13 13 40 40 15 15 41 41 16 16 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 7 7 3 3 3 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 12 23 2 6 4 8 9 1 6 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 12 23 1 12 23 1 12 23 35 36 37 35 36 37 35 36 37 1 2 1 2 1 2 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 15 16 15 16 15 16 19 38 19 38 19 38 17 39 17 39 18 40 18 40 43 44 43 44 20 41 20 41 20 42 20 42 18 45 18 45 17 45 17 32.1794 156.0354 -86.9048 -3.8202 176.9825 -19.9873 102.7307 -139.7318 -2.6535 176.4621 48.0474 -71.6388 169.9623 -72.4619 167.852 49.4531 165.792 46.1058 -72.2931 172.4782 -66.4826 52.8336 -65.5518 55.4875 174.8037 56.6083 177.6475 -63.0363 61.2961 -178.2741 -57.8363 -58.7947 61.6351 -177.9271 177.9965 -61.5737 58.8641 -54.0884 -172.9706 62.324 65.9656 -52.9166 -177.622 -176.7846 64.3331 -60.3722 -63.8501 55.947 175.9731 57.2575 177.0546 -62.9193 -178.0129 -58.2158 61.8103 117.0054 -62.2447 -120.8736 59.8762 -1.803 178.9468 -61.3955 61.0258 176.8141 175.9986 -61.5801 54.2082 56.1292 178.5505 -65.6612 61.9818 -175.4481 -59.2145 -175.6839 -53.1138 63.1198 -55.8168 66.7533 -177.0131 -76.4843 102.2144 162.6738 -18.6275 43.8686 -137.4328 121.7574 -58.8432 -0.2808 179.1187 -118.5167 60.8828 178.6073 -1.5187 -0.126 179.748 -178.6039 1.6462 0.1235 -179.6264 179.5654 -0.3774 0.1843 -179.7585 0.0018 179.7753 -179.8718 -0.0983 0.0031 -179.5682 179.7502 0.1788 0.127 179.7343 -179.6465 -0.0392 -0.1294 -179.7366 179.4415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.19869999999986 AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.388185 0.000000 2.895198 1.484751 0.000000 2.472728 2.496779 1.556041 0.000000 1.468376 2.850161 2.545230 1.528696 0.000000 2.344472 2.505144 3.871373 4.249416 3.732979 0.000000 1.390229 1.285753 2.422661 2.765618 2.448427 1.518880 0.000000 3.684666 2.454767 1.539160 2.547025 3.163242 4.655640 3.310064 0.000000 4.202632 2.431689 1.537856 2.529122 3.872470 4.834899 3.556733 2.525936 0.000000 3.582293 2.995224 4.418323 4.997222 4.858364 1.541412 2.520274 5.395794 4.933104 0.000000 3.236173 3.229765 4.556308 5.148768 4.499167 1.542047 2.495164 4.875550 5.640861 2.540899 0.000000 2.348466 4.210985 3.908624 2.549471 1.520118 4.632874 3.611903 4.602620 5.030393 5.729524 5.529614 0.000000 3.853638 3.544835 4.712596 4.984697 4.994296 2.520890 3.089915 5.982800 4.988667 1.504699 3.872947 5.577402 0.000000 3.207730 3.930884 4.966192 5.287955 4.291232 2.530373 3.056770 5.020898 6.296914 3.877612 1.500332 5.181012 5.021993 0.000000 4.531620 4.787654 5.910899 5.932507 5.729434 3.302839 4.095572 7.193986 6.258905 2.522250 4.585937 6.001910 1.403418 5.572998 0.000000 4.141034 3.414081 4.251662 4.524257 4.940740 3.407395 3.376253 5.672938 4.145424 2.520959 4.802307 5.539019 1.403369 5.918384 2.425671 0.000000 5.337177 5.682609 6.593283 6.414051 6.336768 4.544358 5.078565 7.999892 6.760068 3.805973 5.917285 6.366474 2.426495 6.825886 1.397454 2.796569 0.000000 5.011156 4.588527 5.162702 5.143658 5.636274 4.620697 4.520202 6.669142 4.874906 3.804749 6.085921 5.934160 2.426275 7.110010 2.796862 1.396831 2.419788 0.000000 4.476882 5.151560 6.133812 6.495137 5.447625 3.772185 4.369490 5.967325 7.473813 4.981544 2.492251 6.276040 6.205229 1.331555 6.668647 7.174628 7.954138 8.381816 0.000000 5.551290 5.603965 6.275338 6.067923 6.298750 5.090105 5.259617 7.773210 6.167778 4.309499 6.562215 6.338139 2.804819 7.509379 2.424148 2.423827 1.398428 1.398786 8.730209 0.000000 2.809515 2.867915 2.187563 1.108140 2.171682 4.396776 3.058767 3.486418 2.628938 4.899541 5.550127 2.710289 4.558833 5.857742 5.417640 3.908268 5.693327 4.287125 7.133635 5.193160 0.000000 3.424508 3.446752 2.200577 1.103202 2.173293 5.318129 3.820660 2.716416 2.888817 6.086930 6.119301 2.885058 6.059027 6.129825 6.992214 5.504990 7.392154 6.009319 7.261253 6.950369 1.761058 0.000000 2.051400 3.216949 2.852952 2.197378 1.113281 4.117334 2.899085 2.890896 4.316680 5.394949 4.512030 2.194491 5.781878 4.030357 6.559873 5.829643 7.289719 6.642491 5.020523 7.330910 3.108652 2.531152 0.000000 2.322459 3.347977 4.547639 4.565051 3.786354 1.124182 2.147256 5.397705 5.570607 2.181959 2.185354 4.332510 2.680421 2.703179 2.988603 3.713926 4.152892 4.700831 3.886400 4.884920 4.606497 5.619265 4.254472 0.000000 4.477047 3.418831 2.190901 2.836464 3.650198 5.687067 4.278362 1.093274 2.772592 6.404571 5.955015 4.921555 6.871817 6.018053 8.072042 6.417898 8.772844 7.284022 6.923712 8.424907 3.753313 2.563923 3.343313 6.370934 0.000000 3.352808 2.757250 2.198083 2.797909 2.853432 4.477633 3.224913 1.094588 3.493983 5.485164 4.494661 4.276562 6.192173 4.336601 7.299381 6.102385 8.185817 7.142013 5.184405 8.120134 3.855958 2.999719 2.242571 5.114741 1.771488 0.000000 4.356588 2.671524 2.182293 3.506248 4.106461 4.814322 3.677834 1.098354 2.789509 5.382351 4.825788 5.593652 6.139706 5.137659 7.431678 5.867212 8.328208 6.971657 5.982064 8.130838 4.334633 3.759246 3.821540 5.711409 1.769044 1.759446 0.000000 4.269225 2.702990 2.193147 2.778901 4.095682 4.772737 3.633601 3.492393 1.095738 4.646737 5.816211 5.047086 4.395274 6.595119 5.599219 3.349164 5.937040 3.894272 7.844743 5.214875 2.424734 3.283185 4.772923 5.407144 3.793520 4.356116 3.792270 0.000000 4.909789 3.402427 2.189714 2.805111 4.278046 5.833592 4.470658 2.786635 1.092945 6.009034 6.609687 5.312841 5.999300 7.137664 7.221941 5.078070 7.619869 5.635650 8.283944 6.922122 2.934731 2.734042 4.646005 6.512807 2.585889 3.797350 3.155355 1.773768 0.000000 4.823749 2.660173 2.181264 3.493366 4.693288 5.007884 3.919368 2.778746 1.098291 4.922990 5.631175 5.964485 5.165005 6.432281 6.522519 4.377537 7.127817 5.242282 7.532744 6.582100 3.663861 3.884067 5.017878 5.894826 3.117164 3.792048 2.591232 1.758429 1.773067 0.000000 4.009807 2.688738 4.083403 4.974917 5.101458 2.182125 2.711874 4.969638 4.389402 1.113100 2.853287 6.171575 2.162087 4.275710 3.404057 2.654070 4.558813 4.030620 5.335752 4.810907 4.947135 6.008215 5.564517 3.102357 5.964467 5.215624 4.773529 4.193145 5.482216 4.165768 0.000000 4.444933 4.004422 5.462922 6.063667 5.805378 2.179469 3.468571 6.327868 5.986434 1.108894 2.678583 6.622262 2.153788 4.048644 2.697557 3.355770 4.057114 4.519968 4.944900 4.802416 5.989137 7.154146 6.267846 2.602227 7.369668 6.341819 6.224539 5.713842 7.070988 5.885572 1.766687 0.000000 4.194316 4.166508 5.564486 6.178675 5.533311 2.178615 3.450780 5.925118 6.533680 2.674160 1.109488 6.465539 4.041977 2.153821 4.556610 5.158044 5.944503 6.415717 2.711240 6.751078 6.489648 7.179109 5.590084 2.605729 7.012856 5.578145 5.787102 6.623521 7.545669 6.440010 3.072923 2.334873 0.000000 3.680756 2.966126 4.242254 5.136747 4.734195 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AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434441 0.000000 2.929229 1.499286 0.000000 2.488171 2.512881 1.556889 0.000000 1.500943 2.893286 2.561570 1.538216 0.000000 2.417572 2.469654 3.859192 4.256492 3.812899 0.000000 1.414822 1.299047 2.433033 2.765778 2.479901 1.523881 0.000000 3.740618 2.469632 1.551580 2.574360 3.190739 4.671786 3.336889 0.000000 4.244727 2.444505 1.545969 2.542740 3.902617 4.797705 3.572526 2.527167 0.000000 3.500179 3.072621 4.438438 4.882848 4.791344 1.563147 2.534555 5.528445 4.925996 0.000000 3.536590 3.061323 4.480334 5.222546 4.786383 1.560661 2.539547 4.863521 5.418473 2.558946 0.000000 2.417993 4.297537 3.943064 2.574743 1.527982 4.796501 3.697742 4.617751 5.089545 5.656422 5.940558 0.000000 3.582157 3.656936 4.704944 4.740282 4.716884 2.577492 3.058349 6.045039 5.058042 1.521292 3.934281 5.243223 0.000000 3.660008 3.642021 4.791149 5.427694 4.716068 2.571728 3.070551 4.768689 5.990450 3.928749 1.512825 5.849757 5.140936 0.000000 4.061753 4.810392 5.803004 5.558545 5.243929 3.306549 3.948020 7.111255 6.299545 2.554996 4.671558 5.419051 1.419534 5.720270 0.000000 3.971360 3.674862 4.361890 4.333715 4.724764 3.539335 3.469319 5.854900 4.347869 2.559854 4.881998 5.222090 1.418583 6.060806 2.437046 0.000000 4.800360 5.735928 6.481555 5.970173 5.727180 4.577107 4.938110 7.883051 6.859683 3.857910 6.019565 5.576427 2.464706 6.997456 1.412225 2.820626 0.000000 4.724483 4.821881 5.227992 4.847501 5.255046 4.749486 4.564371 6.769267 5.121313 3.862108 6.186031 5.384600 2.464446 7.280487 2.819106 1.414213 2.443309 0.000000 4.750263 4.996926 6.113642 6.673534 5.807390 3.669653 4.350159 5.977388 7.339239 4.939734 2.548583 6.793775 6.152092 1.356748 6.531531 7.207952 7.819865 8.395831 0.000000 5.098492 5.745063 6.234914 5.653464 5.734566 5.179416 5.201808 7.734039 6.352456 4.374470 6.674055 5.560663 2.853404 7.694135 2.449877 2.451238 1.415037 1.413878 8.670278 0.000000 2.763864 2.849105 2.184688 1.107815 2.160178 4.330451 3.003110 3.513145 2.662174 4.634363 5.517001 2.756783 4.180840 5.963829 4.962982 3.548738 5.194252 3.861474 7.225191 4.704135 0.000000 3.442891 3.467628 2.204667 1.106430 2.170737 5.335380 3.828098 2.752040 2.898352 5.982685 6.221686 2.858575 5.800406 6.294927 6.582362 5.283989 6.878709 5.645518 7.504441 6.449646 1.789669 0.000000 2.096840 3.228010 2.831169 2.185432 1.108914 4.207269 2.921062 2.878356 4.303738 5.404391 4.862663 2.175855 5.570572 4.466750 6.119060 5.685370 6.712001 6.318647 5.463940 6.806436 3.087085 2.515415 0.000000 2.363896 3.330418 4.560532 4.635000 3.863067 1.105624 2.130011 5.348706 5.627115 2.191743 2.189607 4.554781 2.796008 2.790492 3.026859 3.934510 4.247056 4.937676 3.614074 5.070438 4.680213 5.686968 4.265498 0.000000 4.549924 3.437519 2.199387 2.875571 3.695216 5.715227 4.315561 1.105900 2.748200 6.507416 5.968313 4.939695 6.891627 5.838547 7.948981 6.538224 8.600350 7.313478 7.011226 8.315830 3.801529 2.614233 3.357178 6.357483 0.000000 3.413685 2.794637 2.214257 2.813931 2.865873 4.544981 3.271560 1.104993 3.506133 5.662652 4.653349 4.260294 6.233920 4.245706 7.152400 6.250301 7.964501 7.164157 5.341185 7.973052 3.866597 3.014862 2.217947 5.051867 1.794361 0.000000 4.389276 2.650498 2.185948 3.524351 4.123518 4.779504 3.674216 1.103987 2.786131 5.557785 4.669082 5.607765 6.292487 4.625613 7.457449 6.163221 8.352086 7.218018 5.806542 8.249814 4.345917 3.798141 3.804247 5.592944 1.793806 1.783034 0.000000 4.291697 2.703267 2.193695 2.781241 4.120553 4.706753 3.630668 3.497886 1.105005 4.531050 5.549781 5.122043 4.404739 6.331759 5.639025 3.481846 6.077555 4.148956 7.686940 5.446401 2.440723 3.283605 4.760657 5.499401 3.780891 4.370477 3.786994 0.000000 4.945534 3.423902 2.198031 2.809281 4.291408 5.810415 4.488858 2.791553 1.105868 5.992507 6.438136 5.334952 6.015066 6.885033 7.194535 5.195581 7.624774 5.771586 8.216012 6.994873 2.978145 2.727608 4.617913 6.576604 2.553253 3.800632 3.178201 1.794586 0.000000 4.865694 2.663728 2.184218 3.504488 4.718869 4.957449 3.934702 2.753633 1.103844 5.010025 5.302118 6.022752 5.394019 5.932551 6.732953 4.782647 7.431575 5.720267 7.258032 6.997241 3.693946 3.892469 4.993501 5.915288 3.062758 3.787025 2.554700 1.786829 1.797699 0.000000 3.977420 2.793566 4.128252 4.865414 5.076366 2.170591 2.754730 5.191735 4.346238 1.105526 2.775356 6.116835 2.170465 4.206474 3.449509 2.669851 4.624152 4.075360 5.316426 4.878282 4.644123 5.918403 5.644709 3.084591 6.139205 5.509378 5.066361 3.970716 5.441833 4.242242 0.000000 4.365865 4.066147 5.487636 5.958073 5.749784 2.170406 3.472608 6.480107 5.974383 1.107963 2.712496 6.553623 2.167010 4.116897 2.761116 3.369431 4.132486 4.563476 4.886633 4.873158 5.724443 7.061311 6.301708 2.530531 7.496791 6.549435 6.421047 5.584825 7.055581 5.964664 1.787800 0.000000 4.410093 4.058451 5.519745 6.229804 5.759246 2.185278 3.486004 5.956109 6.357626 2.724214 1.107266 6.803240 4.142019 2.155771 4.707659 5.258824 6.111791 6.548168 2.669957 6.914310 6.425327 7.258940 5.884887 2.555415 7.060420 5.756088 5.710433 6.387143 7.410849 6.187710 3.043610 2.408470 0.000000 3.989239 2.756406 4.145726 5.177103 5.047055 2.163539 2.738842 4.455084 4.868881 2.780845 1.109028 6.355804 4.212748 2.155824 5.202829 4.918476 6.521111 6.297387 3.247061 6.993270 5.494692 6.130281 5.107190 3.080128 5.541045 4.447197 4.054642 5.073128 5.899757 4.558928 2.537077 3.059057 1.790632 0.000000 2.690922 4.476732 4.220010 2.817489 2.174598 4.826585 3.851872 5.190425 5.139106 5.405262 6.161323 1.104094 4.713648 6.315715 4.781892 4.569449 4.724916 4.508709 7.301688 4.588853 2.542917 3.215159 3.094491 4.568961 5.529710 5.010785 6.139136 4.934008 5.424314 6.115557 5.903222 6.300906 6.940049 6.576388 0.000000 2.626365 4.857422 4.730857 3.523527 2.176372 4.888172 4.033158 5.268261 6.001536 5.890683 5.952334 1.103498 5.552993 5.692529 5.520532 5.781757 5.723703 5.976645 6.455080 5.949797 3.762011 3.863013 2.510003 4.422579 5.682254 4.719944 6.200680 6.055985 6.323661 6.863128 6.496368 6.661946 6.734293 6.531625 1.789278 0.000000 3.396937 4.982242 4.320422 2.859753 2.173842 5.800827 4.585133 4.808129 5.363593 6.657243 6.874258 1.105440 6.229147 6.696211 6.448849 6.054832 6.506722 6.115181 7.635311 6.343654 3.133548 2.700161 2.529477 5.623624 4.886582 4.471673 5.877071 5.486563 5.383849 6.350021 7.029742 7.593485 7.789023 7.209426 1.796112 1.793252 0.000000 3.251956 3.235637 4.116278 4.727659 4.017436 2.898825 2.814102 3.877829 5.432861 4.358845 2.224587 5.237574 5.425033 1.101311 6.085411 6.152142 7.260484 7.317893 2.122563 7.814052 5.419097 5.485063 3.591628 3.175571 4.903182 3.231600 3.829854 5.914016 6.220271 5.448018 4.545846 4.783494 3.119753 2.580007 5.840435 5.147477 5.970315 0.000000 4.309520 5.239177 6.364245 6.174876 5.639364 3.277735 4.229451 7.536231 7.020011 2.754276 4.446277 5.818103 2.178529 5.402210 1.097643 3.432757 2.175764 3.916738 6.015652 3.442061 5.723188 7.221142 6.390381 2.750798 8.446611 7.447815 7.833486 6.466981 7.956577 7.389548 3.794126 2.608190 4.293957 5.150011 5.308704 5.724730 6.896715 5.913324 0.000000 4.155353 3.205109 3.796571 4.069640 4.752696 3.680550 3.397708 5.270365 3.504117 2.756293 4.826831 5.489216 2.173268 6.022748 3.429838 1.096881 3.917496 2.181678 7.257431 3.445283 3.366504 4.972690 5.631797 4.334044 5.911927 5.824587 5.472898 2.606038 4.383616 3.821664 2.422032 3.660562 5.306510 4.620255 4.966175 6.167448 6.230171 6.031256 4.337148 0.000000 5.493086 6.688164 7.433432 6.820974 6.418497 5.337922 5.785686 8.791113 7.893750 4.731305 6.731118 6.076424 3.454376 7.614111 2.177327 3.916788 1.096180 3.438029 8.304722 2.180146 6.074751 7.694075 7.370277 4.827332 9.509204 8.787188 9.295425 7.134074 8.635417 8.491505 5.584399 4.852972 6.735131 7.341820 5.217893 6.069247 6.992711 7.922303 2.502533 5.013647 0.000000 5.376915 5.251542 5.400475 4.994858 5.657217 5.600131 5.212655 6.948362 5.027632 4.737287 6.994902 5.763534 3.454048 8.073292 3.915501 2.178711 3.438461 1.096428 9.251916 2.179349 3.931356 5.635344 6.725928 5.881991 7.350252 7.463684 7.417290 3.977608 5.516148 5.663868 4.763314 5.496575 7.429012 6.986038 4.868916 6.491399 6.336299 8.017004 5.013129 2.510655 4.346420 0.000000 5.226980 5.639915 6.579678 7.064548 6.096852 4.563456 5.021991 6.233480 7.893438 5.931574 3.545459 7.020822 7.075128 2.146122 7.411926 8.087314 8.642254 9.230789 1.095984 9.483536 7.727228 7.786922 5.577363 4.431012 7.189729 5.455582 6.103514 8.340481 8.682557 7.845764 6.306431 5.942541 3.763077 4.166025 7.656940 6.595246 7.767308 2.468241 6.893612 8.129793 9.085395 10.063693 0.000000 5.436930 5.658991 6.904091 7.478670 6.633478 3.984928 4.964723 6.899160 8.039909 5.017351 2.818998 7.558381 6.267035 2.145657 6.539647 7.440886 7.867658 8.634534 1.097656 8.826759 7.923491 8.374874 6.402223 3.863329 7.961630 6.339122 6.678590 8.288045 8.979959 7.911741 5.447161 4.718936 2.480729 3.562059 7.960563 7.189173 8.465999 3.111879 5.894573 7.556875 8.286694 9.549391 1.867669 0.000000 5.950583 6.700521 7.047176 6.322416 6.429618 6.238549 6.181420 8.551198 7.097893 5.470464 7.748987 6.050808 3.949397 8.725715 3.443956 3.445711 2.183048 2.182541 9.688258 1.096000 5.317345 7.001872 7.521888 6.076576 9.046927 8.799621 9.129966 6.160471 7.627849 7.806446 5.954465 5.948738 7.994591 8.075401 4.997903 6.444324 6.721385 8.807222 4.347692 4.352606 2.514391 2.514250 10.469746 9.853723 0.000000 0.3724555 0.2755181 0.2106105 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= 241 241 241 243 243 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 72885 LenC2= 13304 LenP2D= 42171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.01D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.289397401791 -829.419073879172 -0.129676477381 -829.646794909592 -0.227721030420 -828.876202125294 0.770592784298 -829.622196414445 -0.745994289151 -829.723629300579 -0.101432886135 -829.723849464882 -0.000220164302 -829.723990651072 -0.000141186190 -829.724000250578 -0.000009599506 -829.723667877452 0.000332373126 -829.723668115840 -0.000000238388 -829.723668422515 -0.000000306675 -829.723668790097 -0.000000367582 -829.723668826729 -0.000000036632 -829.723668828818 -0.000000002089 -829.723668828978 -0.000000000160 -829.723668828995 -0.000000000018 -829.723668829 17 8.261371315958e+02 -5.125692375645e+03 1.871474196752e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.45504272e-01 7.19209086e-01 3.79841411e-01 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 8 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 1 1 1 1 1 -0.005435759 -0.003796166 0.011342266 -0.000824554 -0.006095033 -0.015910053 -0.002658938 0.004918677 0.003944344 -0.000881270 0.004153040 -0.004582946 0.003980857 0.004948947 0.007534249 -0.004278926 -0.003930982 -0.003846240 -0.005528093 -0.004399345 0.006300567 0.001748826 -0.003958549 -0.004413763 0.000740115 -0.003504052 -0.004429650 0.001665518 -0.005384368 -0.011259590 -0.000784068 -0.004772163 -0.009761563 0.001523227 0.000910688 0.007349510 0.006138786 -0.007196699 -0.006770493 -0.007865894 0.012519644 -0.003548191 -0.000414491 -0.001988003 0.002347909 0.004330205 0.003718998 -0.004086644 -0.007454752 -0.003568303 0.007175108 -0.000767131 0.009660878 -0.003279403 0.014429162 -0.013890991 0.011245352 -0.007522007 0.006410826 0.001631664 -0.001281438 -0.003464020 0.000964789 0.003320166 -0.000085671 0.001308202 -0.001040865 0.006460678 0.000840654 0.005980635 0.001981127 -0.009405381 0.002326819 0.008115481 0.000088474 0.001635063 -0.003506646 0.005688888 -0.000728843 -0.002191294 -0.003737134 -0.005838252 0.000519142 0.002983277 0.003997897 0.007530540 0.001074396 0.002228665 -0.003106785 -0.002852147 0.000611620 0.001112920 0.005422041 0.000431623 -0.000154556 0.003715055 0.000007196 0.000705558 0.001436616 -0.003367054 0.002606255 0.000810278 -0.003102137 0.001089936 -0.004125669 0.002347311 -0.002866169 0.002292402 0.004131424 0.005722302 0.001477815 0.002601614 0.000398670 0.003644897 0.000655062 -0.006235590 0.001750888 0.002106618 -0.000799846 -0.002269991 -0.004305873 -0.001445193 0.003089047 -0.000589411 0.005137924 -0.002397759 0.006700513 0.003068600 0.010751443 -0.004135254 -0.008874286 -0.010544264 -0.004833912 0.003523878 0.001010750 0.015910053 0.005205961 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.735341461134 -829.735353355399 -0.000011894264 -829.735352815358 0.000000540040 -829.735353446987 -0.000000631629 -829.735353460959 -0.000000013972 -829.735353463611 -0.000000002652 -829.735353463869 -0.000000000257 -829.735353463862 0.000000000006 -829.735353463849 0.000000000013 -829.735353464 9 8.253206971501e+02 -5.112451008594e+03 1.865385149224e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784615 -13.973575 -9.976389 -9.959465 -9.941772 -9.908063 -9.907153 -9.900521 -9.900379 -9.899728 -9.899567 -9.898464 -9.897256 -9.896402 -9.894472 -9.893150 -9.889501 -9.885294 -9.884840 -9.880230 -0.963801 -0.826313 -0.772101 -0.752535 -0.722067 -0.696299 -0.687537 -0.666670 -0.660222 -0.624500 -0.617941 -0.602949 -0.585875 -0.541986 -0.539320 -0.527358 -0.508357 -0.490759 -0.468085 -0.451519 -0.446714 -0.425370 -0.412274 -0.406458 -0.400317 -0.398313 -0.391359 -0.383369 -0.376286 -0.367109 -0.364741 -0.360086 -0.353705 -0.345947 -0.344378 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15.955809 2.425271 2.003968 1.461644 1.439949 1.497900 1.510531 1.557683 1.602479 1.594444 1.400496 1.337024 1.514758 1.566857 1.544220 1.426858 1.515205 1.406128 1.259240 1.408091 1.020502 1.205041 1.105169 1.112237 1.264357 1.245862 1.225357 1.232610 1.136203 1.183158 1.211264 1.211571 1.234199 1.147008 1.171930 1.128949 1.170788 1.233951 1.228690 1.174225 1.300702 1.160678 1.267917 1.421315 1.282187 1.369262 1.346376 1.313631 1.665628 1.622302 1.151765 1.170570 1.580905 1.581349 1.932803 1.385207 1.399251 1.832246 1.477832 1.824509 1.396270 1.119779 1.339481 1.235028 1.346008 1.189352 1.229637 1.086017 1.179166 1.168996 1.303821 1.116446 1.080243 1.510657 1.170397 1.102203 1.183190 1.283050 1.344117 1.225243 1.390749 0.966179 1.137991 1.035307 1.119744 1.290928 1.378616 1.197819 1.211079 1.192341 1.504253 1.389139 1.431777 1.376627 1.355957 1.364406 1.315270 1.172781 1.306616 1.428749 1.581692 1.329209 1.283235 1.358057 1.284549 1.414460 1.526877 1.492038 1.516921 1.406751 1.574603 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57.400348 57.395334 57.376746 57.393592 57.392369 57.380756 57.396589 57.382319 80.068192 105.842193 8.253206971501D+02 PT6649.600S 2018-04-23T15:58:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O 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 H H H H H -0.260087 -0.081547 0.238991 -0.490505 -0.014572 -0.126963 0.129484 -0.737632 -0.746363 -0.638712 -0.526741 -0.735207 0.506690 -0.015145 -0.427619 -0.416418 -0.235188 -0.243332 -0.634467 -0.253972 0.225657 0.214857 0.224818 0.255933 0.212006 0.224538 0.239734 0.224106 0.206307 0.235023 0.237428 0.202879 0.219077 0.238201 0.235077 0.236665 0.212424 0.250350 0.237951 0.259983 0.225034 0.226168 0.216687 0.219378 0.229024 0.00000 -9.90806 -9.90715 -9.90052 -9.90038 -9.89973 -9.89957 -9.89846 -9.89726 -9.89640 -9.89447 -9.89315 -9.88950 -9.88529 -9.88484 -9.88023 -0.96380 -0.82631 -0.77210 -0.75254 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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 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85922 0.95307 0.90807 1.23414 1.07586 1.09571 0.42661 0.28214 0.28934 1.15974 0.83029 0.87345 0.78118 0.91483 0.94155 1.07119 0.20669 0.10312 0.21635 1.17443 0.81399 0.73421 0.48923 0.86318 0.79003 0.88111 -0.01279 0.00179 0.03506 1.17426 0.81415 0.72225 0.64731 0.92324 0.88744 0.86514 0.20672 0.18670 0.05633 1.17448 0.81401 0.74528 0.54162 0.89924 0.72586 0.90695 0.11625 0.04536 0.03777 1.17433 0.81398 0.72566 0.62067 0.85761 0.84586 0.91756 0.04801 0.02313 0.12302 1.17456 0.81390 0.78816 0.35964 0.81172 0.89170 0.78345 0.16245 -0.03243 0.11222 1.17427 0.81426 0.72661 0.69440 0.85540 0.92262 0.92540 0.13176 0.23124 0.24431 1.17427 0.81422 0.72673 0.69946 0.91909 0.90752 0.87612 0.23604 0.20464 0.16490 1.17427 0.81411 0.72064 0.71641 0.86725 0.90805 0.89806 0.12168 0.20650 0.18410 1.17428 0.81416 0.72541 0.67896 0.87054 0.89573 0.90498 0.09058 0.18650 0.16254 1.17423 0.81429 0.72604 0.69680 0.91260 0.91438 0.89269 0.20133 0.20321 0.18191 1.17442 0.81392 0.75698 0.40267 0.85106 0.88232 0.83994 -0.02626 -0.14589 -0.05921 1.17450 0.81409 0.76262 0.44731 0.83402 0.92790 0.80276 0.10713 0.02165 0.11054 1.17439 0.81403 0.75125 0.55607 0.86001 0.90516 0.84653 0.11120 0.21462 0.16697 1.17440 0.81401 0.75318 0.55652 0.86703 0.88536 0.85714 0.17488 0.09385 0.24225 1.17442 0.81414 0.75533 0.52109 0.86523 0.88633 0.85148 0.15343 0.01801 0.19262 1.17442 0.81414 0.75469 0.51936 0.85445 0.90365 0.84518 0.07118 0.17600 0.12142 1.17445 0.81427 0.75257 0.59738 0.86386 0.91456 0.83133 0.26255 0.15070 0.25215 1.17442 0.81418 0.75415 0.53544 0.86770 0.89339 0.84210 0.16601 0.09018 0.11119 0.51000 0.26276 0.51136 0.27936 0.51789 0.26638 0.51311 0.22373 0.51044 0.28289 0.51302 0.27301 0.50864 0.25422 0.51162 0.27055 0.51099 0.28934 0.50929 0.25941 0.51088 0.25933 0.51255 0.27767 0.51321 0.28509 0.50707 0.26617 0.50784 0.25920 0.50860 0.25522 0.50851 0.28458 0.51575 0.26618 0.51653 0.25484 0.51572 0.24724 0.51651 0.26199 0.51662 0.26068 0.51338 0.27372 0.51320 0.27222 0.51627 0.25852 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 O 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 H H H H H -0.256585 -0.098395 0.229745 -0.483524 -0.006813 -0.149826 0.134611 -0.720260 -0.722991 -0.611064 -0.503672 -0.717474 0.510034 -0.002531 -0.400232 -0.418612 -0.232066 -0.234480 -0.613824 -0.248759 0.227240 0.209288 0.215729 0.263163 0.206667 0.213970 0.237147 0.217825 0.199668 0.231293 0.229791 0.209775 0.201698 0.226761 0.232960 0.236176 0.206908 0.218076 0.228623 0.237046 0.221502 0.222700 0.212907 0.214589 0.225213 0.00000 2.27800791e-01 7.86501312e-01 3.67818752e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5790 1.9991 0.9349 2.2816 -119.7748 -111.8396 -122.5478 4.6314 -0.3885 -0.0163 -1.7207 6.2145 -4.4938 4.6314 -0.3885 -0.0163 -46.7209 -6.8708 10.0602 -23.8173 24.7613 34.8524 -10.9651 4.1400 5.9324 4.8552 -4056.3267 -2776.4699 -1274.1990 68.5791 -136.4164 146.5415 67.7002 -54.4874 100.3350 -1136.0775 -877.9797 -686.2597 -16.8672 12.9520 36.0383 0 -829.7353535 2.628E-9 1.1E-5 -1.2792972,4.6202974,-3.3410002,3.4432967,-0.2888287,-0.0121105 C01[X(C18H25N1O1)] 0.2278008 0.7865013 0.3678188 @ 0.000002965 -0.000006815 -0.000009210 0.000017808 0.000006636 -0.000012683 -0.000004835 -0.000012961 -0.000017567 -0.000000690 -0.000004596 0.000014482 -0.000005749 0.000017904 -0.000010153 -0.000015107 -0.000046248 -0.000034373 0.000010025 0.000012011 0.000027200 -0.000015554 -0.000000364 0.000003067 0.000004894 0.000005477 0.000011211 0.000031951 0.000007026 0.000022858 -0.000023822 0.000028765 0.000009950 -0.000004061 0.000008695 -0.000001541 -0.000011509 -0.000013568 0.000013396 0.000032314 -0.000018669 -0.000000590 0.000020390 0.000003036 -0.000015931 -0.000012966 0.000020051 -0.000012111 -0.000006345 0.000007654 -0.000003591 0.000005744 -0.000004871 -0.000009780 -0.000005265 0.000030059 -0.000015465 -0.000000756 -0.000013737 0.000010096 -0.000002618 0.000000851 -0.000001303 0.000001664 0.000005230 0.000000051 -0.000002169 0.000006711 0.000000901 0.000000585 -0.000001319 0.000001030 0.000004754 0.000005787 0.000001779 -0.000001813 0.000000381 0.000006196 0.000003795 0.000002365 0.000000046 -0.000004667 -0.000003014 0.000000968 -0.000000706 0.000004317 -0.000005107 -0.000000884 0.000000656 -0.000002953 0.000002877 0.000002253 0.000002135 -0.000004143 -0.000006150 -0.000005733 -0.000007226 0.000000184 0.000003707 0.000006602 -0.000003099 0.000003185 -0.000003811 -0.000000733 0.000001894 -0.000002515 -0.000003775 0.000000100 -0.000000270 0.000000958 0.000000382 -0.000011292 0.000003998 0.000007037 -0.000002597 -0.000005377 0.000004410 0.000001750 -0.000007862 0.000000788 -0.000001314 -0.000002804 0.000000037 -0.000000472 -0.000000903 -0.000001974 0.000006064 -0.000008008 0.000007135 0.000002296 -0.000013550 0.000008290 -0.000003321 -0.000002581 -0.000002266 246.19869999999986 AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000293646 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C18H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27241.inp" -scrdir="/scratch/" chk=000293646-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 000293646 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 16 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 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 (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| 0.000270 0.000061 0.084992 0.025798 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.690275e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1592.0097606570 250 580 250 74 74 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 45 45 45 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 0 246.19869999999986 AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434441 0.000000 2.929229 1.499287 0.000000 2.488171 2.512882 1.556889 0.000000 1.500943 2.893286 2.561570 1.538216 0.000000 2.417572 2.469654 3.859192 4.256492 3.812899 0.000000 1.414822 1.299047 2.433033 2.765779 2.479902 1.523881 0.000000 3.740618 2.469633 1.551580 2.574360 3.190739 4.671786 3.336890 0.000000 4.244727 2.444506 1.545969 2.542740 3.902617 4.797705 3.572526 2.527167 0.000000 3.500180 3.072621 4.438438 4.882848 4.791344 1.563147 2.534554 5.528445 4.925996 0.000000 3.536590 3.061323 4.480333 5.222546 4.786382 1.560660 2.539546 4.863521 5.418472 2.558946 0.000000 2.417992 4.297536 3.943064 2.574743 1.527982 4.796500 3.697742 4.617750 5.089544 5.656422 5.940557 0.000000 3.582157 3.656937 4.704944 4.740282 4.716884 2.577493 3.058349 6.045039 5.058041 1.521293 3.934281 5.243222 0.000000 3.660008 3.642021 4.791149 5.427694 4.716067 2.571727 3.070550 4.768689 5.990450 3.928749 1.512825 5.849757 5.140936 0.000000 4.061753 4.810392 5.803004 5.558546 5.243930 3.306550 3.948020 7.111256 6.299545 2.554997 4.671558 5.419050 1.419534 5.720271 0.000000 3.971360 3.674862 4.361890 4.333715 4.724764 3.539335 3.469319 5.854900 4.347868 2.559854 4.881998 5.222090 1.418582 6.060805 2.437047 0.000000 4.800361 5.735929 6.481555 5.970174 5.727180 4.577107 4.938111 7.883052 6.859683 3.857911 6.019565 5.576428 2.464705 6.997456 1.412224 2.820627 0.000000 4.724483 4.821882 5.227992 4.847501 5.255047 4.749487 4.564371 6.769267 5.121312 3.862109 6.186031 5.384600 2.464446 7.280488 2.819106 1.414215 2.443310 0.000000 4.750263 4.996926 6.113642 6.673534 5.807390 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6.899160 8.039909 5.017350 2.818999 7.558380 6.267036 2.145658 6.539647 7.440886 7.867658 8.634534 1.097656 8.826759 7.923491 8.374874 6.402223 3.863329 7.961631 6.339123 6.678590 8.288046 8.979959 7.911741 5.447160 4.718936 2.480729 3.562059 7.960562 7.189173 8.466000 3.111878 5.894573 7.556875 8.286694 9.549391 1.867669 0.000000 5.950583 6.700522 7.047176 6.322416 6.429619 6.238550 6.181420 8.551198 7.097893 5.470464 7.748987 6.050808 3.949397 8.725715 3.443956 3.445712 2.183048 2.182541 9.688259 1.096000 5.317345 7.001872 7.521888 6.076576 9.046927 8.799621 9.129965 6.160470 7.627849 7.806446 5.954465 5.948738 7.994591 8.075401 4.997903 6.444324 6.721385 8.807222 4.347692 4.352606 2.514392 2.514250 10.469746 9.853723 0.000000 C18H25NO 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 0 246.19869999999986 AuxInfo=1/0/N:19,12,8,9,14,20,17,18,11,15,16,10,4,5,13,6,7,3,2,1/E:(3,4)(7,8)(10,11)/CRV:1.3,5.3,6.3,7.3,8.3,10.3,11.3,15.3,17.3,19.2/rA:45ON2CCCCC3CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s1s4;;s1s2s6;s3;s3;s6;s6;s5;s10;s11;s13;s13;s15;s16;s14;s17s18;s4;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s16;s17;s18;s19;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3724555 0.2755181 0.2106105 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= 14535 NPrTT= 72885 LenC2= 13304 LenP2D= 42171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 1.01D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 244 244 244 244 244 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -829.323964056191 -829.442202295792 -0.118238239600 -829.656325352501 -0.214123056710 -828.824018254143 0.832307098359 -829.623991199680 -0.799972945537 -829.734460683416 -0.110469483737 -829.734814537518 -0.000353854101 -829.734971766861 -0.000157229343 -829.734983691579 -0.000011924718 -829.735282154852 -0.000298463273 -829.735281608098 0.000000546754 -829.735282718382 -0.000001110284 -829.735282820713 -0.000000102331 -829.735282870152 -0.000000049439 -829.735282872892 -0.000000002740 -829.735282872950 -0.000000000058 -829.735282873007 -0.000000000058 -829.735282873 17 8.253210192703e+02 -5.112451294532e+03 1.865385231731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130579. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 2.85D+02 6.21D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 6.35D+01 1.51D+00. 135 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 1.75D-01 3.38D-02. 135 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 2.89D-05 3.42D-04. 65 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 5.04D-09 8.06D-06. 3 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 4.57D-13 6.94D-08. 2 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.22D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 610 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.245 -18.023 212.448 13.357 16.416 171.417 324.114 -34.997 375.637 41.358 55.243 321.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4909.700S 2018-04-23T16:19:30.000+02:00 -18.78460 -13.97358 -9.97637 -9.95947 -9.94177 -9.90805 -9.90715 -9.90053 -9.90038 -9.89973 -9.89957 -9.89846 -9.89725 -9.89641 -9.89446 -9.89314 -9.88950 -9.88529 -9.88484 -9.88023 -0.96379 -0.82631 -0.77209 -0.75253 -0.72207 -0.69630 -0.68754 -0.66667 -0.66022 -0.62450 -0.61794 -0.60295 -0.58587 -0.54199 -0.53932 -0.52736 -0.50836 -0.49075 -0.46808 -0.45151 -0.44671 -0.42537 -0.41227 -0.40645 -0.40032 -0.39831 -0.39136 -0.38336 -0.37628 -0.36711 -0.36474 -0.36009 -0.35371 -0.34595 -0.34438 -0.33361 -0.32914 -0.32620 -0.32120 -0.31933 -0.31090 -0.30533 -0.30018 -0.29688 -0.29182 -0.28659 -0.28293 -0.27538 -0.26920 -0.21956 -0.21953 -0.21213 -0.20658 -0.19604 -0.03292 -0.03069 -0.01642 -0.01408 0.05686 0.07522 0.08612 0.09284 0.09532 0.09841 0.10238 0.11459 0.11660 0.12086 0.12370 0.12668 0.13169 0.13392 0.13511 0.14034 0.14141 0.14644 0.15123 0.15905 0.16194 0.16992 0.17186 0.17488 0.18143 0.18434 0.18650 0.19091 0.19716 0.20219 0.20704 0.20807 0.21006 0.21974 0.22155 0.22865 0.23402 0.24065 0.24485 0.25052 0.25992 0.26216 0.26914 0.27003 0.27793 0.28921 0.29968 0.30438 0.30653 0.31416 0.31696 0.32612 0.32731 0.33233 0.33734 0.33941 0.34778 0.34969 0.35634 0.35900 0.36244 0.36820 0.37437 0.37742 0.38256 0.38953 0.39520 0.39940 0.40458 0.41686 0.41848 0.42094 0.42360 0.42780 0.43907 0.44448 0.44931 0.46463 0.48370 0.48608 0.49488 0.51270 0.51907 0.52501 0.53318 0.54831 0.55453 0.57081 0.58101 0.58751 0.60371 0.60931 0.62061 0.62794 0.64036 0.66020 0.67349 0.69101 0.69623 0.71992 0.73219 0.76321 0.78248 0.79609 0.83430 0.84877 0.86231 0.88145 0.88760 0.90744 0.92067 0.92767 0.93462 0.94920 0.97012 0.97359 0.98605 0.99368 1.01887 1.03013 1.03554 1.03835 1.04854 1.07139 1.08014 1.09089 1.10516 1.11118 1.12265 1.12303 1.14264 1.14965 1.16401 1.17773 1.18308 1.18856 1.19791 1.21893 1.25005 1.26717 1.27714 1.28513 1.29605 1.32811 1.33869 1.38203 1.39572 1.43910 1.45460 1.51717 1.59233 1.80848 22.32388 22.42956 22.47623 22.51085 22.55105 22.56309 22.57149 22.62996 22.63655 22.64679 22.65238 22.65534 22.67133 22.68658 22.69496 22.69824 22.71435 22.78971 31.60369 41.57215 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 O 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 H H H H H -0.256597 -0.098583 0.229546 -0.483155 -0.007229 -0.149889 0.135117 -0.720094 -0.723000 -0.611179 -0.503706 -0.717405 0.509978 -0.002503 -0.400261 -0.418429 -0.232034 -0.234477 -0.613783 -0.248805 0.227175 0.209234 0.215800 0.263238 0.206638 0.213935 0.237123 0.217811 0.199678 0.231318 0.229817 0.209767 0.201677 0.226790 0.232949 0.236180 0.206908 0.217986 0.228621 0.236994 0.221488 0.222683 0.212890 0.214567 0.225223 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 O N C C C C C C C C C C C C C C C C C C -0.256597 -0.098583 0.229546 -0.046746 0.208572 0.113349 0.135117 -0.062397 -0.074193 -0.171595 -0.075240 -0.041368 0.509978 0.215483 -0.171640 -0.181435 -0.010546 -0.011794 -0.186326 -0.023582 0.00000 -1.17370364e-01 -7.76623755e-01 4.34768216e-01 2.08245229e+02 -1.80233487e+01 2.12448167e+02 1.33566922e+01 1.64155098e+01 1.71416854e+02 -15.8784 -10.2051 -0.0007 -0.0006 0.0006 6.3865 14.3587 21.7284 41.2066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3899 20.0955 41.0607 43.9582 52.7831 79.9841 85.5873 102.7420 136.3250 143.8672 162.3608 181.3202 204.5104 214.8220 237.5321 255.0250 262.0869 307.8428 321.5281 325.0891 343.5400 383.8897 404.1168 408.0489 433.0512 451.3394 483.9342 490.6228 508.6217 526.9229 577.8116 597.0674 616.7586 636.2457 702.3018 705.6447 759.4681 775.1319 791.0296 806.3229 823.0887 852.5445 873.2574 884.0806 901.7063 918.5696 923.8833 932.7325 936.3191 941.1853 969.4284 974.4278 990.0684 991.3302 992.8917 995.2477 1006.7991 1020.3713 1026.9065 1036.3908 1038.7784 1082.5770 1083.7316 1116.5015 1126.1836 1143.5293 1169.0045 1172.0813 1176.3871 1186.6994 1203.4258 1214.7160 1216.4509 1228.9968 1254.0700 1259.8466 1284.1724 1295.9999 1305.3465 1309.6812 1319.4076 1332.3254 1357.4028 1364.2148 1373.3414 1382.5871 1390.6554 1394.0866 1425.7488 1438.9159 1440.0089 1454.4498 1454.6858 1461.3031 1466.3981 1470.1120 1471.0108 1477.4555 1482.3154 1485.8233 1591.7991 1613.3295 1630.0704 1658.5873 2971.7318 2977.8037 2978.9246 2983.0868 2985.4373 2988.6449 2990.7692 3022.9738 3038.6837 3050.8183 3057.5263 3073.6184 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