Gaussian 09 GINC-KIMIK2076 CBGUSER 000028102 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 313.6504999999998 0 1 AuxInfo=1/0/N:20,14,15,21,23,12,19,11,8,10,16,13,6,17,22,7,18,9,1,5,4,2,3/E:(2,3)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51ClOOO1NCC3CC3CCCC3CCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s7;s2s8;s5;s5;s7;s6;s6;s9;s16;s3s13s17;s1s11;s12;s17;s3s4;s22;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4999.inp" -scrdir="/scratch/" chk=000028102.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028102 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 35 16 16 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 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 20 21 21 21 22 23 23 23 19 9 10 18 22 22 8 11 12 7 14 15 24 9 13 10 25 26 16 27 28 19 29 30 20 31 32 18 33 34 35 36 37 38 39 17 40 18 21 41 42 43 44 45 46 47 48 23 49 50 51 1.7797 1.3705 1.4216 1.3625 1.404 1.2239 1.4623 1.4625 1.4625 1.4931 1.5399 1.5398 1.0968 1.3949 1.3949 1.5204 1.0938 1.0986 1.395 1.0934 1.0988 1.5208 1.0947 1.0987 1.5193 1.095 1.0975 1.3949 1.087 1.0954 1.0957 1.0952 1.0958 1.0954 1.0952 1.3949 1.0872 1.395 1.4932 1.0948 1.0924 1.0955 1.094 1.0963 1.0946 1.0954 1.0952 1.5 1.0927 1.0936 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 18 8 8 11 7 7 7 14 14 15 6 6 9 5 5 5 10 10 25 2 2 7 2 2 2 8 8 27 5 5 5 19 19 29 5 5 5 20 20 31 7 7 18 6 6 6 34 34 35 6 6 6 37 37 38 9 9 17 16 16 18 3 3 13 1 1 1 11 11 41 12 12 12 43 43 44 17 17 17 46 46 47 3 3 4 22 22 22 49 49 50 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 10 22 11 12 12 14 15 24 15 24 24 9 13 13 10 25 26 25 26 26 7 16 16 8 27 28 27 28 28 19 29 30 29 30 30 20 31 32 31 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 18 21 21 13 17 17 11 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 4 23 23 49 50 51 50 51 51 116.7995 114.0636 110.4615 110.4619 110.4514 112.4207 112.4138 109.9808 109.8863 105.8787 105.8507 120.7273 119.2771 119.9956 110.677 113.3759 111.7421 104.9417 110.6366 105.1485 120.7478 119.2392 120.013 108.7439 107.3157 110.6689 112.5737 109.3777 108.1534 110.005 111.9851 111.2036 106.868 110.8973 105.737 111.1806 110.2906 111.8922 106.7906 109.3718 107.1057 120.0043 120.9355 119.0602 110.5005 110.7463 112.0612 107.8361 107.6674 107.8669 110.7886 110.4962 112.0509 107.8446 107.8539 107.643 119.9813 119.9914 120.0255 120.0142 119.2728 120.7131 119.2528 120.7556 119.9916 110.2886 107.4218 106.3036 111.272 112.8565 108.434 111.9874 112.8806 109.286 109.1903 107.0933 106.0753 110.2601 111.7219 110.759 107.8869 109.1677 106.928 125.8142 109.9782 124.2075 109.7314 109.3798 109.7122 108.6781 110.6698 108.6404 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 22 22 18 18 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 14 14 15 15 24 24 7 7 7 15 15 15 24 24 24 7 7 7 14 14 14 24 24 24 6 6 13 13 6 6 9 9 5 5 5 25 25 25 26 26 26 2 2 7 7 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 33 33 9 9 40 40 16 16 21 21 16 16 16 18 18 18 3 3 3 4 4 4 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 22 9 9 10 10 10 18 18 22 22 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 7 16 8 27 28 13 17 4 23 10 25 26 10 25 26 19 29 30 19 29 30 20 31 32 20 31 32 9 13 9 13 9 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 16 2 16 18 33 18 33 2 27 28 2 27 28 2 27 28 17 40 17 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 3 17 3 17 18 21 18 21 3 13 3 13 46 47 48 46 47 48 49 50 51 49 50 51 -119.9761 60.0028 149.0795 -88.8874 28.9145 89.9992 -89.9379 -0.1228 179.9992 -75.7323 166.6634 48.0518 161.7691 44.1648 -74.4468 158.5781 39.8927 -78.1646 -78.9172 162.3975 44.3402 -59.9959 -178.2617 62.6251 177.4996 59.2338 -59.8795 117.6806 -62.3163 -117.6936 62.3095 -0.0261 179.977 -174.7886 -55.362 65.1362 59.2052 178.6318 -60.87 -54.6777 64.749 -174.7528 55.2462 174.7078 -65.2577 -178.7436 -59.2821 60.7524 -64.8429 54.6187 174.6531 -0.0041 -179.9828 179.9927 0.014 -179.9876 -0.0498 0.0155 179.9533 179.2603 60.4799 -59.7779 -58.081 -176.8614 62.8808 54.8431 -63.9372 175.805 179.9899 0.4652 -0.0311 -179.5558 -179.3289 -60.22 61.9446 -57.5457 61.5632 -176.2722 57.2346 176.3435 -61.4919 -44.2078 79.5141 -162.7052 76.1491 -160.129 -42.3482 -168.2713 -44.5494 73.2314 -179.9655 -0.028 0.0955 -179.9669 0.0186 -179.9949 179.5431 -0.4704 179.9475 0.0109 -0.0388 -179.9753 -107.2939 12.6714 131.7621 72.6924 -167.3423 -48.2515 61.2146 -179.6531 -60.5784 -118.6658 0.4665 119.5412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 306 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 51 51 51 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= 19701 NPrTT= 97586 LenC2= 16172 LenP2D= 48835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.75D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00210 0.00223 0.00252 0.00265 0.00378 0.00496 0.00558 0.00718 0.00781 0.00858 0.00912 0.01619 0.01644 0.01723 0.01843 0.01979 0.02092 0.02143 0.02174 0.02195 0.02305 0.02581 0.02624 0.02911 0.03919 0.04142 0.04431 0.04593 0.04776 0.04813 0.05266 0.05294 0.05489 0.05510 0.05555 0.05573 0.05609 0.05658 0.05679 0.05696 0.05744 0.05787 0.05916 0.06093 0.07182 0.07292 0.07384 0.07419 0.08902 0.09152 0.09561 0.11068 0.11872 0.12516 0.12981 0.13472 0.15055 0.15517 0.15783 0.15840 0.15970 0.15988 0.15997 0.15999 0.16002 0.16007 0.16018 0.16030 0.16041 0.16053 0.16093 0.16137 0.16203 0.16252 0.16519 0.16849 0.18137 0.19288 0.19657 0.20842 0.21337 0.21861 0.22535 0.22948 0.23281 0.23942 0.24317 0.24818 0.24982 0.25012 0.25123 0.25369 0.26650 0.27313 0.28516 0.28768 0.30219 0.30493 0.30629 0.31199 0.32531 0.32993 0.33310 0.33720 0.33799 0.33872 0.33906 0.33972 0.34087 0.34106 0.34183 0.34189 0.34193 0.34206 0.34209 0.34226 0.34253 0.34268 0.34271 0.34309 0.34330 0.34383 0.34416 0.34443 0.34492 0.34519 0.34546 0.34598 0.34693 0.34954 0.35360 0.35752 0.36743 0.37022 0.38657 0.39739 0.42911 0.43697 0.45221 0.46281 0.46791 0.47730 0.49616 0.50450 0.52490 0.93254 RFO step: Lambda=-4.72912081D-08. 1 2 0.00096428 0.00000057 0.00000047 0.00000012 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 R49 R50 R51 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 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 3.58963 2.66463 2.77791 2.72484 2.67506 2.35433 2.79459 2.79671 2.80788 2.89169 2.94087 2.91992 2.09343 2.69831 2.66448 2.90202 2.08617 2.10513 2.67132 2.09795 2.09362 2.90138 2.08850 2.10168 2.91086 2.09027 2.11161 2.66111 2.06640 2.09048 2.08512 2.09011 2.08896 2.08889 2.09106 2.67873 2.06775 2.66737 2.86268 2.07747 2.07921 2.08612 2.08832 2.08975 2.08951 2.08429 2.08906 2.85911 2.08582 2.07724 2.08572 2.06319 2.08912 2.00802 2.01215 2.00078 1.92235 1.98442 1.86716 1.92948 1.86627 1.88901 2.09694 2.14643 2.03953 1.93132 1.90685 1.96466 1.89070 1.90235 1.86549 2.01372 2.15015 2.11929 1.85655 1.91774 1.93226 1.93715 1.92212 1.89813 1.89876 1.91953 1.96284 1.90396 1.91479 1.86317 1.97330 1.87635 1.93992 1.89774 1.91511 1.85686 2.11717 2.10085 2.06513 1.92752 1.93356 1.93058 1.89082 1.88835 1.89171 1.95056 1.91727 1.94910 1.88662 1.88785 1.86954 2.11858 2.10365 2.06095 2.03613 2.11474 2.13232 2.03404 2.11046 2.13558 1.91878 1.85180 1.84031 1.95384 1.96363 1.92867 1.92646 1.95020 1.92679 1.88383 1.89795 1.87689 1.92992 1.93866 1.94278 1.88951 1.87272 1.88797 2.15991 1.90675 2.21652 1.92004 1.91596 1.92187 1.91682 1.87024 1.91848 3.10272 -0.03116 -3.12487 -1.02673 1.07021 1.97486 -1.24926 0.01336 -3.12787 -1.42202 2.78093 0.71139 2.47245 0.39223 -1.67732 2.30861 0.22425 -1.84970 -1.58094 2.61789 0.54394 -1.28591 2.90255 0.87695 2.60544 0.51071 -1.51489 1.34558 -1.76905 -2.76109 0.40746 -0.67671 2.49184 -3.08465 -0.98963 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0.00021 0.00001 0.00005 0.00000 0.00001 -0.00004 -0.00006 -0.00006 -0.00007 -0.00009 -0.00009 0.00002 0.00003 0.00002 0.00004 0.00005 0.00005 -0.00001 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 0.00012 0.00023 0.00009 0.00020 0.00012 0.00023 0.00000 0.00002 0.00001 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00009 0.00009 0.00011 0.00001 0.00002 0.00003 0.00006 0.00006 0.00007 0.00012 0.00012 0.00002 0.00002 -0.00013 -0.00014 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 0.00004 0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00000 0.00006 0.00001 -0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00002 -0.00001 0.00004 0.00018 0.00018 0.00018 0.00016 0.00016 0.00016 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00015 0.00003 0.00003 0.00010 0.00001 -0.00001 0.00000 -0.00005 -0.00003 -0.00002 0.00000 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-0.00006 0.00004 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00007 -0.00001 -0.00004 0.00004 0.00002 -0.00008 0.00003 -0.00016 0.00060 0.00061 0.00065 -0.00039 -0.00043 -0.00013 -0.00004 -0.00078 -0.00085 -0.00086 -0.00105 -0.00112 -0.00113 0.00033 0.00043 0.00040 0.00060 0.00071 0.00067 0.00013 0.00015 0.00012 -0.00011 -0.00009 -0.00013 -0.00117 -0.00144 -0.00118 -0.00145 -0.00108 -0.00135 -0.00037 -0.00050 -0.00030 -0.00034 -0.00048 -0.00027 -0.00026 -0.00039 -0.00019 -0.00003 -0.00003 -0.00002 0.00004 0.00004 0.00005 -0.00019 -0.00019 -0.00018 -0.00023 -0.00004 0.00002 0.00021 0.00008 -0.00001 -0.00018 -0.00027 -0.00015 -0.00019 -0.00022 -0.00009 -0.00012 -0.00016 -0.00004 -0.00007 -0.00011 0.00012 -0.00006 -0.00008 -0.00027 0.00005 -0.00004 0.00009 -0.00006 -0.00015 -0.00002 -0.00002 -0.00011 0.00002 0.00033 0.00036 0.00034 0.00033 0.00036 0.00034 0.00036 0.00038 0.00036 -0.00004 0.00001 0.00005 0.00010 -0.00009 -0.00021 0.00009 -0.00003 0.00017 0.00013 0.00029 0.00025 0.00055 0.00055 0.00058 0.00043 0.00042 0.00045 -0.00131 -0.00121 -0.00135 -0.00121 -0.00112 -0.00125 0.00018 0.00002 0.00002 0.00011 0.00001 -0.00001 0.00000 -0.00006 -0.00003 -0.00003 0.00001 -0.00005 -0.00002 0.00006 -0.00006 -0.00003 0.00000 -0.00006 -0.00005 -0.00002 -0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 0.00005 -0.00003 0.00003 -0.00004 -0.00001 0.00001 -0.00005 0.00002 0.00004 -0.00002 -0.00010 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00014 0.00002 0.00010 0.00009 0.00004 -0.00005 0.00015 -0.00003 -0.00016 0.00005 -0.00016 0.00013 0.00003 -0.00016 0.00009 -0.00005 0.00010 0.00004 -0.00002 -0.00008 0.00008 0.00001 0.00005 0.00001 -0.00005 -0.00003 -0.00004 0.00006 -0.00003 -0.00006 0.00005 -0.00005 0.00005 0.00004 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00006 0.00005 0.00001 -0.00007 -0.00001 0.00007 -0.00005 -0.00006 0.00013 0.00002 0.00004 -0.00014 -0.00002 0.00005 0.00007 -0.00005 0.00008 -0.00003 0.00003 -0.00003 0.00000 -0.00003 -0.00001 0.00004 -0.00002 -0.00008 -0.00007 0.00003 0.00008 0.00005 -0.00003 0.00000 0.00002 0.00004 0.00000 -0.00003 -0.00007 0.00004 0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00006 0.00007 -0.00001 -0.00003 0.00004 0.00002 -0.00008 -0.00009 -0.00029 0.00082 0.00082 0.00086 -0.00038 -0.00038 -0.00013 -0.00002 -0.00083 -0.00091 -0.00092 -0.00113 -0.00121 -0.00122 0.00034 0.00046 0.00042 0.00064 0.00076 0.00072 0.00012 0.00013 0.00010 -0.00015 -0.00013 -0.00017 -0.00104 -0.00120 -0.00109 -0.00125 -0.00096 -0.00112 -0.00036 -0.00049 -0.00028 -0.00031 -0.00043 -0.00022 -0.00025 -0.00037 -0.00017 0.00006 0.00007 0.00008 0.00005 0.00006 0.00008 -0.00013 -0.00012 -0.00011 -0.00011 0.00008 0.00004 0.00023 -0.00005 -0.00015 -0.00020 -0.00030 -0.00014 -0.00016 -0.00019 -0.00006 -0.00008 -0.00011 -0.00001 -0.00003 -0.00006 0.00013 -0.00006 -0.00008 -0.00027 0.00006 -0.00004 0.00011 -0.00006 -0.00016 -0.00001 -0.00002 -0.00012 0.00004 0.00039 0.00042 0.00040 0.00039 0.00041 0.00039 0.00042 0.00044 0.00042 0.00001 0.00001 0.00011 0.00011 -0.00011 -0.00025 0.00008 -0.00006 0.00015 0.00014 0.00029 0.00029 0.00073 0.00072 0.00076 0.00058 0.00057 0.00061 -0.00132 -0.00123 -0.00136 -0.00121 -0.00112 -0.00125 3.58981 2.66465 2.77794 2.72494 2.67507 2.35431 2.79459 2.79666 2.80786 2.89166 2.94088 2.91987 2.09340 2.69838 2.66442 2.90199 2.08616 2.10507 2.67127 2.09793 2.09361 2.90136 2.08849 2.10166 2.91084 2.09026 2.11158 2.66117 2.06637 2.09050 2.08507 2.09010 2.08897 2.08885 2.09108 2.67878 2.06773 2.66727 2.86266 2.07747 2.07919 2.08611 2.08832 2.08975 2.08951 2.08429 2.08904 2.85912 2.08581 2.07724 2.08572 2.06321 2.08898 2.00804 2.01225 2.00088 1.92240 1.98437 1.86732 1.92945 1.86611 1.88906 2.09678 2.14655 2.03956 1.93117 1.90694 1.96461 1.89080 1.90240 1.86548 2.01364 2.15023 2.11929 1.85660 1.91774 1.93221 1.93712 1.92208 1.89819 1.89873 1.91947 1.96289 1.90391 1.91485 1.86321 1.97325 1.87637 1.93992 1.89774 1.91512 1.85688 2.11711 2.10089 2.06515 1.92745 1.93355 1.93066 1.89077 1.88829 1.89184 1.95058 1.91731 1.94895 1.88660 1.88789 1.86961 2.11854 2.10373 2.06091 2.03616 2.11471 2.13232 2.03401 2.11046 2.13562 1.91875 1.85172 1.84024 1.95387 1.96371 1.92872 1.92643 1.95020 1.92681 1.88386 1.89795 1.87687 1.92985 1.93869 1.94282 1.88952 1.87271 1.88795 2.15993 1.90679 2.21647 1.92011 1.91594 1.92183 1.91686 1.87026 1.91840 3.10263 -0.03145 -3.12405 -1.02591 1.07108 1.97448 -1.24964 0.01323 -3.12790 -1.42285 2.78002 0.71047 2.47133 0.39101 -1.67854 2.30895 0.22471 -1.84928 -1.58029 2.61865 0.54466 -1.28579 2.90268 0.87705 2.60529 0.51058 -1.51506 1.34454 -1.77025 -2.76218 0.40622 -0.67767 2.49073 -3.08502 -0.99012 1.10823 0.99051 3.08541 -1.09943 -1.06206 1.03285 3.13120 0.94569 3.03971 -1.17176 3.11837 -1.07080 1.00092 -1.12640 0.96761 3.03933 0.02770 -3.12126 -3.13909 -0.00487 3.10931 -0.04123 -0.00630 3.12634 3.09145 1.00590 -1.09709 -1.10170 3.09593 0.99294 0.92213 -1.16342 3.01677 -3.13999 0.00070 0.00956 -3.13294 3.09580 -1.13395 1.05054 -1.09346 0.95998 -3.13872 0.94185 2.99529 -1.10340 -1.03663 1.05983 -3.13547 1.04581 -3.14091 -1.05303 3.07018 -1.11655 0.97134 3.07118 0.01341 -0.06164 -3.11941 -0.00278 -3.14155 3.13970 0.00092 -3.06271 -0.00853 0.07604 3.13022 -1.85539 0.24290 2.34792 1.28917 -2.89572 -0.79070 1.03759 -3.13428 -1.01994 -2.10352 0.00779 2.12213 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004714 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.397809e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 19 19 20 20 20 21 21 21 22 23 23 23 19 9 10 18 22 22 8 11 12 7 14 15 24 9 13 10 25 26 16 27 28 19 29 30 20 31 32 18 33 34 35 36 37 38 39 17 40 18 21 41 42 43 44 45 46 47 48 23 49 50 51 1.8996 1.4101 1.47 1.4419 1.4156 1.2459 1.4788 1.48 1.4859 1.5302 1.5562 1.5452 1.1078 1.4279 1.41 1.5357 1.104 1.114 1.4136 1.1102 1.1079 1.5353 1.1052 1.1122 1.5404 1.1061 1.1174 1.4082 1.0935 1.1062 1.1034 1.106 1.1054 1.1054 1.1065 1.4175 1.0942 1.4115 1.5149 1.0994 1.1003 1.1039 1.1051 1.1059 1.1057 1.103 1.1055 1.513 1.1038 1.0992 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 A87 A88 A89 A90 A91 A92 9 18 8 8 11 7 7 7 14 14 15 6 6 9 5 5 5 10 10 25 2 2 7 2 2 2 8 8 27 5 5 5 19 19 29 5 5 5 20 20 31 7 7 18 6 6 6 34 34 35 6 6 6 37 37 38 9 9 17 16 16 18 3 3 13 1 1 1 11 11 41 12 12 12 43 43 44 17 17 17 46 46 47 3 3 4 22 22 22 49 49 50 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 10 22 11 12 12 14 15 24 15 24 24 9 13 13 10 25 26 25 26 26 7 16 16 8 27 28 27 28 28 19 29 30 29 30 30 20 31 32 31 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 17 40 40 18 21 21 13 17 17 11 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 4 23 23 49 50 51 50 51 51 118.2121 119.6978 115.051 115.2875 114.6364 110.1427 113.699 106.9807 110.5511 106.9297 108.2326 120.1456 122.9811 116.8563 110.6567 109.2543 112.5665 108.329 108.9969 106.8849 115.3778 123.1944 121.4263 106.3723 109.8783 110.7106 110.9907 110.1293 108.7547 108.7907 109.9809 112.4625 109.089 109.7096 106.7517 113.0616 107.5072 111.1495 108.7323 109.7279 106.3904 121.305 120.3697 118.3234 110.4389 110.7849 110.6143 108.336 108.1945 108.3868 111.7589 109.8517 111.675 108.0954 108.1656 107.1168 121.386 120.5304 118.0836 116.6615 121.1656 122.1727 116.542 120.9207 122.36 109.9378 106.1002 105.4419 111.947 112.5077 110.5048 110.3778 111.7384 110.3968 107.9355 108.7442 107.5381 110.5762 111.0768 111.313 108.2611 107.2991 108.1724 123.7539 109.2486 126.9975 110.0101 109.7762 110.1149 109.8255 107.1566 109.9211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 22 22 18 18 11 11 11 12 12 12 8 8 8 12 12 12 8 8 8 11 11 11 14 14 15 15 24 24 7 7 7 15 15 15 24 24 24 7 7 7 14 14 14 24 24 24 6 6 13 13 6 6 9 9 5 5 5 25 25 25 26 26 26 2 2 7 7 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 33 33 9 9 40 40 16 16 21 21 16 16 16 18 18 18 3 3 3 4 4 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 17 17 22 22 22 22 22 9 9 10 10 10 18 18 22 22 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 9 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 7 16 8 27 28 13 17 4 23 10 25 26 10 25 26 19 29 30 19 29 30 20 31 32 20 31 32 9 13 9 13 9 13 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 2 16 2 16 18 33 18 33 2 27 28 2 27 28 2 27 28 17 40 17 40 1 41 42 1 41 42 1 41 42 43 44 45 43 44 45 43 44 45 3 17 3 17 18 21 18 21 3 13 3 13 46 47 48 46 47 48 49 50 51 49 50 177.7727 -1.7852 -179.0418 -58.8274 61.3188 113.1511 -71.5774 0.7655 -179.214 -81.476 159.3357 40.7595 141.6612 22.4729 -96.1034 132.2736 12.8486 -105.9799 -90.5809 149.9941 31.1655 -73.6771 166.3037 50.2454 149.2807 29.2615 -86.7968 77.096 -101.3591 -158.199 23.3459 -38.7727 142.7721 -176.7377 -56.7016 63.5134 56.7693 176.8054 -62.9797 -60.8369 59.1992 179.4142 54.1811 174.1588 -67.1415 178.6665 -61.3558 57.3439 -64.5305 55.4473 174.1469 1.5937 -178.8398 -179.8589 -0.2924 178.1531 -2.354 -0.3495 179.1435 177.1352 57.643 -62.8479 -63.1193 177.3885 56.8976 52.8345 -66.6577 172.8514 -179.9153 0.0436 0.5527 -179.4884 177.3728 -64.9678 60.1854 -62.6474 55.012 -179.8348 53.9649 171.6243 -63.2225 -59.417 60.6998 -179.672 59.8983 -179.9849 -60.3566 175.8841 -63.9991 55.6292 175.965 0.7675 -3.538 -178.7356 -0.1528 -179.9834 179.8873 0.0567 -175.4885 -0.4971 4.3403 179.3317 -106.3481 13.8756 134.4821 73.8308 -165.9455 -45.339 59.5248 -179.5107 -58.3605 -120.4538 0.5106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:20,14,15,21,23,12,19,11,8,10,16,13,6,17,22,7,18,9,1,5,4,2,3/E:(2,3)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51ClOOO1NCC3CC3CCCC3CCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s7;s2s8;s5;s5;s7;s6;s6;s9;s16;s3s13s17;s1s11;s12;s17;s3s4;s22;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3278591 0.0936475 0.0809409 -10.03618 -9.95174 -9.95109 -9.94504 -9.94354 -9.92760 -9.92203 -9.91953 -9.91177 -9.90637 -9.90276 -9.90003 -9.89759 -9.89537 -9.88720 -9.88538 -9.87573 -9.87467 -9.16788 -6.99323 -6.97979 -6.97955 -1.04014 -0.98230 -0.96410 -0.86818 -0.79407 -0.79227 -0.73961 -0.71555 -0.70324 -0.69440 -0.68707 -0.66432 -0.63603 -0.62351 -0.61184 -0.59234 -0.56881 -0.56390 -0.55755 -0.52707 -0.52322 -0.49284 -0.47300 -0.46126 -0.45486 -0.44536 -0.44157 -0.43453 -0.42696 -0.42145 -0.41726 -0.40361 -0.39532 -0.39075 -0.38867 -0.38416 -0.37820 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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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -0.9752 1.4855 -0.4256 1.8273 -135.3109 -144.5736 -154.7580 16.4664 -3.7751 -2.8982 9.5700 0.3072 -9.8772 16.4664 -3.7751 -2.8982 -334.7962 62.3675 9.8110 -114.4317 85.2059 -59.9673 -34.3805 12.8467 1.3099 7.6423 -12579.8571 -3494.5531 -1130.6399 1134.1751 6.9478 581.9569 40.4330 -57.4351 30.9644 -2920.7030 -2316.7305 -758.7567 63.5012 -25.2827 117.5144 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:20,14,15,21,23,12,19,11,8,10,16,13,6,17,22,7,18,9,1,5,4,2,3/E:(2,3)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51ClOOO1NCC3CC3CCCC3CCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s7;s2s8;s5;s5;s7;s6;s6;s9;s16;s3s13s17;s1s11;s12;s17;s3s4;s22;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094184 0.0867521 0.0758979 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= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 97586 LenC2= 15833 LenP2D= 47505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 275 276 276 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1441.25773016204 -1441.29939219662 -0.041662034578 -1441.57435306985 -0.274960873234 -1440.58997342340 0.984379646453 -1441.68182803696 -1.091854613554 -1441.77285146445 -0.091023427496 -1441.77609575668 -0.003244292226 -1441.77631194817 -0.000216191495 -1441.77636300047 -0.000051052303 -1441.77637091486 -0.000007914390 -1441.77620255279 0.000168362078 -1441.77620849477 -0.000005941986 -1441.77620703250 0.000001462273 -1441.77620877389 -0.000001741388 -1441.77620886361 -0.000000089720 -1441.77620886436 -0.000000000751 -1441.77620886453 -0.000000000171 -1441.77620886453 0.000000000001 -1441.77620886 18 1.437292211380e+03 -7.548059165828e+03 2.585758628519e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83665978e-01 5.84452455e-01 -1.67458533e-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 46 47 48 49 50 51 17 8 8 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 1 1 1 0.020004644 -0.030822490 0.022997825 0.006070407 0.032917267 0.019653996 -0.036735007 -0.010282722 -0.008381001 0.029016630 0.001190416 -0.016059131 -0.004579691 -0.000244485 -0.000274332 0.006121564 0.021446797 -0.002241006 0.000805377 0.017224769 -0.000758922 -0.014278211 -0.000629222 0.004463021 -0.011581470 -0.014616125 -0.001195628 0.010908640 -0.015376310 -0.008392886 0.000996284 -0.010310255 -0.001992787 -0.001759551 0.004195289 -0.016194945 -0.006511747 -0.004762549 0.001651722 0.001153035 -0.001623045 -0.002206628 -0.000040945 -0.000921436 0.003313451 -0.001656019 -0.001514978 0.000578713 0.002056123 -0.018042196 0.005537421 0.043102427 0.021964601 0.013974939 -0.010355215 0.017072480 -0.020386551 0.004703614 0.011818409 -0.007432676 -0.003289555 -0.006681548 0.003307681 -0.035369805 -0.006144346 0.001148999 -0.000603639 -0.001112727 -0.004480061 0.005544348 -0.005115029 0.002800243 0.002840712 0.003334297 -0.007145414 0.002904050 0.001302041 0.012726445 0.006420471 -0.010268792 0.000776895 -0.000704395 -0.001406448 -0.005962683 -0.006500320 -0.000566491 0.002030602 0.010320740 0.003253804 0.006822077 0.004258570 -0.006566536 -0.000836766 0.007302815 0.005409310 0.011086094 -0.002876195 0.004404613 -0.001807000 0.002287176 0.006557035 -0.000124977 0.002388730 -0.003691471 -0.005024762 -0.006806305 -0.000201408 -0.002052667 0.000049104 -0.001733592 0.006003029 0.002498967 0.006308071 -0.000795432 -0.007090263 -0.000022741 -0.001710108 0.002713836 -0.004171425 0.001710574 -0.004338218 0.000778307 -0.001509776 0.002464232 0.004077895 -0.003221171 -0.003677983 -0.004075303 -0.001780756 -0.004464735 0.003808094 0.002325316 0.004214321 0.003945575 -0.003815313 -0.003856522 -0.005416780 -0.005774928 0.004392925 -0.002316096 0.001009213 -0.007283344 -0.002178155 0.000329606 -0.006039493 0.002957625 0.005156344 -0.000005790 -0.000824147 -0.004226125 -0.005135322 -0.002327848 0.006380226 0.043102427 0.010044914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1441.81399555826 -1441.81401889167 -0.000023333411 -1441.81402276957 -0.000003877902 -1441.81400850585 0.000014263715 -1441.81402922408 -0.000020718227 -1441.81402902403 0.000000200052 -1441.81402998139 -0.000000957364 -1441.81402999550 -0.000000014107 -1441.81402999586 -0.000000000361 -1441.81402999591 -0.000000000050 -1441.81402999592 -0.000000000009 -1441.81403000 11 1.435589361498e+03 -7.440399817306e+03 2.533088569930e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 402653184 MDV= 402475067 LenX= 402475067 LenY= 402388190 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1.111932 1.128549 1.137201 1.144546 1.149295 1.159666 1.165942 1.176937 1.189209 1.203794 1.212677 1.235964 1.271102 1.287037 1.315581 1.324026 1.343527 1.354427 1.406312 1.446556 1.461062 1.512389 1.671771 1.736915 1.839342 5.909785 5.911360 5.928873 8.662597 22.318735 22.372796 22.470815 22.506581 22.525900 22.540891 22.587380 22.598767 22.606387 22.620006 22.629622 22.636160 22.642878 22.646661 22.689532 22.710861 22.736827 22.819100 31.513983 41.530716 41.538338 41.580067 217.535939 137.017172 29.115298 29.115943 29.116793 22.049799 15.958343 15.955287 15.958030 15.955178 15.957769 15.958305 15.957410 15.959512 15.954738 15.954234 15.954884 15.953145 15.952940 15.958955 15.957076 15.955556 15.956858 15.957056 21.398372 20.480124 20.497287 20.497576 2.501559 2.517629 2.811055 1.731255 1.569584 2.355552 1.476952 1.561872 1.558362 1.736308 1.495069 1.779509 1.759222 1.568902 1.357510 1.612975 1.570950 1.764773 1.467907 1.360891 1.434848 1.684982 1.411155 1.088208 1.241064 1.262294 1.562324 1.181155 1.477011 1.186536 1.627180 1.318377 1.144035 1.171114 1.160333 1.265085 1.164667 1.184813 1.302303 1.341638 1.325586 1.453146 1.428391 1.286734 1.345915 1.477729 1.467599 1.212836 1.305554 1.244187 1.482430 1.412637 1.337245 1.577508 1.282092 1.332780 1.893050 1.797974 2.085609 2.332920 2.292722 2.386517 1.275029 1.735616 1.752279 2.194321 1.474032 2.508850 1.758870 2.093566 1.928326 1.148940 1.167541 1.128345 1.047722 1.334159 1.373134 1.455189 1.516087 1.191197 1.542462 1.348626 1.471939 1.069975 1.199318 1.225765 1.088106 1.239686 1.243216 1.382562 1.063118 1.126605 1.209756 1.097514 1.278776 1.206861 1.101611 1.166295 1.209776 1.266038 1.274251 1.304848 1.313792 1.186965 1.315237 1.650740 1.330254 1.601332 1.589928 1.798815 1.453719 1.385348 1.378038 1.519475 1.371836 1.360358 1.274495 1.268489 1.262534 1.248901 1.485647 1.441172 1.520834 1.332550 1.482429 1.486850 1.527626 1.567987 1.388277 1.678775 1.514256 1.826722 1.733216 1.477844 1.838519 1.742910 1.554053 2.157886 2.095264 2.151386 1.973368 2.192033 1.848095 2.063849 2.378733 2.414993 2.312659 2.196623 2.270903 2.049335 2.142045 2.168291 2.068653 1.976967 2.333138 1.979430 2.081450 1.994428 1.889138 2.562563 2.600358 1.675642 1.878921 1.949008 1.884396 2.114513 2.521035 1.980419 2.704125 2.719124 3.233181 2.614493 2.056110 2.716266 2.701740 3.150669 2.491523 2.159436 2.583563 2.461902 2.385590 2.478836 2.526221 2.688067 2.791333 2.577022 2.968597 2.995170 3.019019 2.862871 2.763618 3.040322 3.064507 2.850712 2.927211 2.928566 2.941328 2.845284 2.872671 2.831555 2.881225 2.995127 2.872700 2.784000 2.616885 2.718424 2.818992 2.711086 2.780192 2.671345 2.642110 2.615623 2.590112 2.709670 2.679508 2.647997 2.681237 2.598131 2.690876 2.796065 2.718254 2.723618 2.707894 2.935002 2.796009 2.888191 2.979848 2.973803 2.843437 2.709206 2.811365 2.755345 2.762815 2.931051 3.072860 3.437031 3.585813 5.141980 5.320574 5.426289 16.522050 16.529900 16.561778 34.760203 57.407952 57.405524 57.406043 57.406762 57.407615 57.413651 57.402306 57.381484 57.387759 57.409701 57.381649 57.388422 57.390496 57.397807 57.387159 57.398159 57.397245 57.387427 80.072126 105.843311 105.845341 105.840584 561.707157 1.435589361498D+03 PT20789.800S 2017-04-29T22:54:42.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74380 1.22408 0.97357 1.01218 1.07947 0.92036 1.79896 1.79293 1.79700 0.22775 0.22818 0.22787 0.87400 0.79799 0.84958 0.87950 0.75479 0.83643 1.13214 0.85958 0.92861 0.89140 0.98308 1.28855 1.22235 0.14597 0.42092 0.39882 1.13227 0.85935 0.94433 0.89455 1.11457 1.26499 1.09073 0.26623 0.43996 0.24966 1.13251 0.85915 0.97806 0.84435 1.21472 1.02308 1.15199 0.31105 0.37065 0.30587 1.15938 0.83086 0.83280 0.75474 0.96216 0.96231 1.10295 0.10833 0.11217 0.25910 1.17423 0.81406 0.72089 0.59966 0.93295 0.86038 0.86183 0.19942 0.06511 0.03044 1.17430 0.81382 0.75349 0.39630 0.91516 0.91943 0.79335 -0.27074 -0.17015 0.15805 1.17424 0.81409 0.73162 0.63250 0.85087 0.90781 0.91135 0.05870 0.14110 0.15825 1.17433 0.81378 0.76733 0.32554 0.78904 0.95812 0.83229 -0.00180 0.04580 0.16741 1.17435 0.81407 0.74863 0.60350 0.82200 0.89712 0.89648 0.05655 0.12819 0.16635 1.17428 0.81415 0.73503 0.60020 0.91683 0.86354 0.88069 0.11536 0.06365 0.12591 1.17428 0.81420 0.73582 0.58936 0.87240 0.86393 0.92126 0.12343 0.08213 0.14531 1.17429 0.81389 0.74920 0.54531 0.93102 0.92477 0.79671 0.18413 0.20432 0.23760 1.17425 0.81428 0.72794 0.68394 0.92386 0.91677 0.87401 0.23410 0.22162 0.13846 1.17425 0.81429 0.72795 0.68337 0.90922 0.89992 0.90548 0.19675 0.19516 0.20134 1.17428 0.81391 0.74665 0.55699 0.92170 0.92745 0.80825 0.15507 0.21905 0.26114 1.17432 0.81386 0.75516 0.37302 0.91845 0.90628 0.79198 -0.17103 -0.12543 0.16634 1.17424 0.81381 0.76335 0.32129 0.76862 0.96323 0.87204 -0.03452 -0.02111 0.17443 1.17433 0.81408 0.73262 0.77259 0.92598 0.83408 0.88812 0.24323 0.14294 0.13897 1.17420 0.81432 0.72635 0.67795 0.91767 0.90539 0.90738 0.21961 0.18826 0.20275 1.17413 0.81428 0.72354 0.72301 0.94186 0.88286 0.93457 0.24556 0.16163 0.22954 1.17464 0.81400 0.81143 0.22525 0.92747 0.72700 0.79047 0.07339 0.14551 0.08798 1.17413 0.81430 0.72866 0.70417 0.86665 0.94024 0.95716 0.14776 0.21051 0.21509 0.51900 0.23732 0.51946 0.24436 0.51835 0.27599 0.52693 0.27098 0.51647 0.26054 0.51977 0.24802 0.51729 0.26861 0.52297 0.26537 0.52036 0.28960 0.51746 0.22679 0.51558 0.27035 0.51495 0.25904 0.51636 0.26870 0.51449 0.25292 0.51560 0.27010 0.51646 0.27316 0.51835 0.23659 0.51188 0.20896 0.51739 0.21386 0.51094 0.25083 0.51742 0.26122 0.51414 0.26099 0.51227 0.24201 0.51504 0.25575 0.51151 0.24984 0.50734 0.24344 0.50812 0.24315 0.50739 0.24345 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O 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 H H H -0.018464 -0.271425 -0.256655 -0.191419 -0.084794 -0.258959 0.517006 -0.380534 0.128157 -0.307251 -0.289649 -0.322111 -0.561234 -0.709237 -0.707714 -0.584495 0.397050 0.204610 -0.666944 -0.733882 -0.830989 0.222856 -0.758668 0.243680 0.236181 0.205665 0.202087 0.222993 0.232211 0.214101 0.211656 0.190041 0.255753 0.214064 0.226009 0.214943 0.232591 0.214302 0.210387 0.245061 0.279154 0.268744 0.238222 0.221357 0.224870 0.245712 0.229209 0.238654 0.249215 0.248725 0.249162 0.00000 -10.03430 -9.96122 -9.95735 -9.95504 -9.95417 -9.93984 -9.93498 -9.93447 -9.92017 -9.91050 -9.91046 -9.90512 -9.90369 -9.90354 -9.89300 -9.89033 -9.88046 -9.87569 -9.16099 -6.98649 -6.97330 -6.97309 -1.00896 -0.96846 -0.93787 -0.85455 -0.78412 -0.76415 -0.73211 -0.71004 -0.69776 -0.69143 -0.68263 -0.66201 -0.63874 -0.62038 -0.60909 -0.58633 -0.56819 -0.55593 -0.55374 -0.52527 -0.52239 -0.48655 -0.46831 -0.45724 -0.45192 -0.44104 -0.43813 -0.42453 -0.41628 -0.41222 -0.40804 -0.39597 -0.39323 -0.39054 -0.38519 -0.38443 -0.37463 -0.37044 -0.36230 -0.35963 -0.35888 -0.35232 -0.34729 -0.34177 -0.33689 -0.33420 -0.33175 -0.32992 -0.32748 -0.32013 -0.31738 -0.30978 -0.30695 -0.30143 -0.29099 -0.28368 -0.27555 -0.26969 -0.25895 -0.25102 -0.24896 -0.23032 -0.21699 -0.18725 -0.17879 -0.05020 -0.03329 -0.02462 -0.02316 0.04273 0.06245 0.06738 0.07357 0.08200 0.08405 0.09098 0.09556 0.10013 0.10743 0.10979 0.11471 0.11719 0.12132 0.12550 0.12684 0.13315 0.13404 0.13668 0.14202 0.14659 0.15053 0.15525 0.15853 0.15962 0.16551 0.16979 0.17070 0.17115 0.17360 0.17715 0.17996 0.18424 0.18538 0.18777 0.19172 0.19772 0.20121 0.20956 0.21232 0.21521 0.21666 0.22620 0.23239 0.23387 0.23738 0.24489 0.25198 0.25379 0.25816 0.26529 0.26782 0.27489 0.28149 0.28687 0.28881 0.29236 0.29455 0.30185 0.31075 0.31499 0.32696 0.32751 0.33150 0.33472 0.34098 0.35432 0.35651 0.36629 0.36962 0.37330 0.38364 0.38440 0.39300 0.39832 0.40006 0.40926 0.41162 0.41681 0.42867 0.43200 0.43753 0.44980 0.45494 0.45814 0.46351 0.46700 0.47191 0.47592 0.48319 0.49361 0.50753 0.51464 0.53098 0.54916 0.55676 0.57478 0.58326 0.59035 0.60981 0.61937 0.63271 0.64382 0.65292 0.69513 0.70612 0.71060 0.71297 0.72597 0.73803 0.76275 0.76863 0.78097 0.79916 0.83184 0.84050 0.84561 0.86504 0.86815 0.87627 0.88641 0.89795 0.90779 0.92524 0.92707 0.93699 0.94871 0.95381 0.96217 0.97618 0.99145 1.00231 1.00936 1.02278 1.03984 1.04779 1.05041 1.05928 1.06127 1.06944 1.07649 1.07933 1.08131 1.09226 1.09576 1.10992 1.11193 1.12855 1.13720 1.14455 1.14929 1.15967 1.16594 1.17694 1.18921 1.20379 1.21268 1.23596 1.27110 1.28704 1.31558 1.32403 1.34353 1.35443 1.40631 1.44656 1.46106 1.51239 1.67177 1.73691 1.83934 5.90979 5.91136 5.92887 8.66260 22.31874 22.37280 22.47081 22.50658 22.52590 22.54089 22.58738 22.59877 22.60639 22.62001 22.62962 22.63616 22.64288 22.64666 22.68953 22.71086 22.73683 22.81910 31.51398 41.53072 41.53834 41.58007 217.53594 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.68236 -18.80764 -18.79256 -18.76380 -14.00671 -10.03430 -9.96122 -9.95735 -9.95504 -9.95417 -9.93984 -9.93498 -9.93447 -9.92017 -9.91050 -9.91046 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0.26267 0.10727 0.14862 1.17426 0.81435 0.72725 0.67706 0.91679 0.92639 0.86239 0.21197 0.22858 0.12122 1.17417 0.81429 0.72155 0.73664 0.93822 0.86620 0.93405 0.24894 0.15819 0.23300 1.17472 0.81401 0.81348 0.24095 0.87455 0.72661 0.81252 0.08224 0.14709 0.07112 1.17417 0.81432 0.72721 0.71195 0.86353 0.93182 0.94958 0.14847 0.21022 0.21682 0.51336 0.25937 0.51498 0.25729 0.51190 0.26583 0.51540 0.27744 0.51296 0.26479 0.51443 0.25337 0.51190 0.25539 0.51747 0.27004 0.51341 0.28305 0.51332 0.22783 0.51166 0.28151 0.51095 0.24825 0.51006 0.27672 0.51068 0.26424 0.51102 0.27050 0.51181 0.28401 0.51677 0.23186 0.51069 0.22195 0.51183 0.22610 0.50908 0.26624 0.51190 0.27495 0.50892 0.27838 0.50494 0.22692 0.51206 0.26523 0.50781 0.26165 0.50288 0.24628 0.50559 0.24815 0.50295 0.24725 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O 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 H H H -0.082428 -0.275947 -0.297140 -0.219460 -0.112256 -0.172659 0.374576 -0.419354 0.171897 -0.278829 -0.329834 -0.342024 -0.544092 -0.698297 -0.725291 -0.565825 0.383919 0.241058 -0.571787 -0.660265 -0.825255 0.242726 -0.748095 0.227267 0.227724 0.222270 0.207154 0.222256 0.232204 0.232705 0.212486 0.203537 0.258847 0.206828 0.240803 0.213220 0.225077 0.218483 0.204188 0.251363 0.267357 0.262072 0.224685 0.213153 0.212705 0.268133 0.222707 0.230542 0.250835 0.246262 0.249803 0.00000 1.88295762e-01 5.60808625e-01 -9.49737567e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4786 1.4254 -0.2414 1.5229 -134.8325 -146.1753 -157.3648 16.1614 -18.2961 5.1428 11.2917 -0.0511 -11.2406 16.1614 -18.2961 5.1428 -281.8313 42.0148 -13.4592 -108.2638 68.6642 -47.4108 -22.5856 25.7881 -20.8022 30.5599 -13015.0658 -3542.2114 -1287.9262 1061.1397 -725.9706 511.0345 99.6616 -291.6474 27.1827 -3041.3970 -2746.2144 -820.6028 155.1743 -174.8740 130.5194 0 -1441.81403 3.581E-9 1.463E-5 8.3950937,-0.0380091,-8.3570846,12.015587,-13.6026681,3.8235829 C01 [X(C18H28Cl1N1O3)] 0.1882958 0.5608086 -0.0949738 @ 0.000009324 -0.000018958 0.000018146 0.000007057 0.000013990 -0.000013069 -0.000037172 -0.000012829 0.000025246 -0.000006465 -0.000003637 0.000006516 0.000002898 -0.000003749 0.000036836 0.000014432 -0.000026970 0.000021876 -0.000065725 0.000012365 -0.000012805 -0.000009494 0.000011232 -0.000001175 0.000005231 -0.000037326 0.000019620 0.000017532 -0.000011370 0.000003725 0.000008554 0.000015078 -0.000009226 -0.000003925 -0.000010440 -0.000015202 0.000007558 0.000036068 -0.000000781 0.000003007 -0.000022705 -0.000015989 0.000014268 0.000014605 0.000013370 0.000026166 0.000011131 0.000003257 -0.000041469 0.000014214 0.000012734 0.000064093 -0.000023014 -0.000028525 -0.000010590 0.000028320 -0.000040188 -0.000004317 -0.000003174 0.000007105 0.000002374 0.000004091 0.000002599 0.000015879 -0.000002963 -0.000014648 -0.000007465 0.000021790 -0.000004855 -0.000003002 0.000011929 -0.000016410 0.000006531 0.000008211 0.000011914 -0.000001014 -0.000013818 -0.000008367 0.000000119 -0.000000736 -0.000004194 0.000002295 0.000011952 -0.000002984 -0.000006241 -0.000009400 -0.000010077 -0.000004254 -0.000000317 0.000003617 -0.000000240 0.000001210 -0.000002714 -0.000003192 -0.000006907 0.000000357 0.000004975 -0.000004231 0.000005999 -0.000001469 0.000009792 0.000007569 0.000000498 0.000008984 0.000018975 0.000001727 0.000011472 0.000002750 0.000000126 -0.000002928 0.000005276 -0.000000242 -0.000018803 0.000008461 -0.000001405 -0.000008514 -0.000013896 -0.000010767 0.000001458 -0.000005546 -0.000000456 -0.000005625 0.000003507 -0.000000968 -0.000005623 0.000003565 0.000001594 0.000003947 0.000002123 0.000003838 0.000005583 0.000001930 0.000000146 0.000001909 0.000000942 0.000001733 0.000006449 -0.000005950 -0.000002814 -0.000001842 0.000001045 -0.000000882 0.000001327 -0.000013073 0.000002000 -0.000007141 0.000005366 -0.000000711 0.000003930 -0.000002249 0.000000323 -0.000008018 -0.000012503 313.6504999999998 AuxInfo=1/0/N:20,14,15,21,23,12,19,11,8,10,16,13,6,17,22,7,18,9,1,5,4,2,3/E:(2,3)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51ClOOO1NCC3CC3CCCC3CCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s7;s2s8;s5;s5;s7;s6;s6;s9;s16;s3s13s17;s1s11;s12;s17;s3s4;s22;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000028102 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C18H28ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.6504999999998 0 1 AuxInfo=1/0/N:20,14,15,21,23,12,19,11,8,10,16,13,6,17,22,7,18,9,1,5,4,2,3/E:(2,3)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51ClOOO1NCC3CC3CCCC3CCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s7;s2s8;s5;s5;s7;s6;s6;s9;s16;s3s13s17;s1s11;s12;s17;s3s4;s22;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5657.inp" -scrdir="/scratch/" chk=000028102-Freq.chk nprocshared=4 mem=3GB #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 000028102 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 35 16 16 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 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 0 0 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 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000246 0.000046 0.100583 0.024241 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.049252e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2029.9078711547 294 676 294 92 92 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 51 51 51 1.00e+00 60 F C18H28ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.6504999999998 AuxInfo=1/0/N:20,14,15,21,23,12,19,11,8,10,16,13,6,17,22,7,18,9,1,5,4,2,3/E:(2,3)/CRV:11.3,12.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:51ClOOO1NCC3CC3CCCC3CCC3C3C3CCCC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s2s7;s2s8;s5;s5;s7;s6;s6;s9;s16;s3s13s17;s1s11;s12;s17;s3s4;s22;s6;s8;s8;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s20;s20;s20;s21;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094184 0.0867521 0.0758979 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= 19701 NPrTT= 97586 LenC2= 15833 LenP2D= 47505. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.09D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 275 275 275 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1441.32670155720 -1441.33483208020 -0.008130522997 -1441.60204958735 -0.267217507152 -1440.72218712544 0.879862461913 -1441.73559822120 -1.013411095763 -1441.80955825042 -0.073960029220 -1441.81382320648 -0.004264956059 -1441.81401972252 -0.000196516044 -1441.81406242732 -0.000042704793 -1441.81399920878 0.000063218538 -1441.81400351282 -0.000004304045 -1441.81400109357 0.000002419257 -1441.81400439764 -0.000003304074 -1441.81400457858 -0.000000180944 -1441.81400458103 -0.000000002444 -1441.81400458117 -0.000000000144 -1441.81400458124 -0.000000000071 -1441.81400458 17 1.435589598639e+03 -7.440400227630e+03 2.533088753255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 402653184 MDV= 402474575 LenX= 402474575 LenY= 402387698 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652376 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= 680000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 3.38D+02 9.32D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.09D+02 2.47D+00. 153 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 2.53D-01 3.33D-02. 153 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 9.45D-05 6.37D-04. 78 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 7.46D-09 1.27D-05. 5 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 9.48D-13 1.48D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 9.26D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 698 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.521 -10.568 236.474 -1.701 -2.863 177.585 414.889 -13.571 390.349 -5.876 -13.000 315.422 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7541.100S 2017-04-29T23:26:18.000+02:00 -100.68236 -18.80763 -18.79255 -18.76380 -14.00671 -10.03429 -9.96122 -9.95735 -9.95504 -9.95417 -9.93983 -9.93498 -9.93447 -9.92017 -9.91050 -9.91046 -9.90512 -9.90370 -9.90353 -9.89300 -9.89033 -9.88046 -9.87570 -9.16099 -6.98649 -6.97330 -6.97308 -1.00896 -0.96846 -0.93787 -0.85455 -0.78412 -0.76414 -0.73211 -0.71004 -0.69776 -0.69143 -0.68263 -0.66201 -0.63874 -0.62038 -0.60909 -0.58633 -0.56819 -0.55593 -0.55374 -0.52527 -0.52239 -0.48655 -0.46831 -0.45724 -0.45192 -0.44104 -0.43813 -0.42453 -0.41628 -0.41222 -0.40804 -0.39597 -0.39323 -0.39054 -0.38519 -0.38443 -0.37463 -0.37044 -0.36230 -0.35963 -0.35888 -0.35232 -0.34728 -0.34177 -0.33689 -0.33420 -0.33175 -0.32992 -0.32748 -0.32013 -0.31738 -0.30978 -0.30695 -0.30143 -0.29098 -0.28368 -0.27555 -0.26969 -0.25894 -0.25102 -0.24896 -0.23031 -0.21699 -0.18725 -0.17879 -0.05020 -0.03329 -0.02462 -0.02316 0.04274 0.06245 0.06739 0.07357 0.08201 0.08405 0.09098 0.09556 0.10013 0.10744 0.10979 0.11472 0.11719 0.12133 0.12551 0.12683 0.13316 0.13404 0.13668 0.14202 0.14659 0.15053 0.15525 0.15853 0.15962 0.16551 0.16979 0.17070 0.17115 0.17360 0.17715 0.17996 0.18424 0.18538 0.18777 0.19172 0.19771 0.20121 0.20956 0.21232 0.21521 0.21666 0.22620 0.23239 0.23387 0.23739 0.24489 0.25197 0.25377 0.25817 0.26528 0.26782 0.27489 0.28149 0.28690 0.28881 0.29236 0.29455 0.30186 0.31073 0.31500 0.32697 0.32752 0.33150 0.33474 0.34099 0.35434 0.35653 0.36630 0.36963 0.37330 0.38363 0.38441 0.39302 0.39835 0.40006 0.40925 0.41163 0.41683 0.42868 0.43200 0.43754 0.44982 0.45494 0.45815 0.46352 0.46701 0.47192 0.47593 0.48319 0.49362 0.50753 0.51466 0.53096 0.54914 0.55677 0.57478 0.58325 0.59036 0.60981 0.61938 0.63271 0.64383 0.65292 0.69514 0.70611 0.71057 0.71295 0.72600 0.73804 0.76274 0.76864 0.78099 0.79920 0.83184 0.84051 0.84562 0.86504 0.86815 0.87627 0.88641 0.89797 0.90780 0.92524 0.92709 0.93700 0.94873 0.95383 0.96218 0.97618 0.99146 1.00231 1.00936 1.02277 1.03985 1.04779 1.05042 1.05930 1.06127 1.06944 1.07649 1.07934 1.08132 1.09226 1.09576 1.10993 1.11194 1.12855 1.13720 1.14454 1.14929 1.15967 1.16594 1.17693 1.18921 1.20380 1.21271 1.23597 1.27110 1.28706 1.31558 1.32403 1.34353 1.35443 1.40632 1.44658 1.46108 1.51240 1.67178 1.73692 1.83934 5.90976 5.91135 5.92889 8.66260 22.31874 22.37280 22.47081 22.50658 22.52590 22.54089 22.58738 22.59877 22.60639 22.62001 22.62962 22.63616 22.64288 22.64666 22.68954 22.71086 22.73683 22.81910 31.51398 41.53072 41.53835 41.58007 217.53594 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O O 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 H H H -0.082455 -0.275898 -0.297142 -0.219486 -0.112275 -0.172511 0.374842 -0.419028 0.171655 -0.278974 -0.329725 -0.341946 -0.544151 -0.698460 -0.725297 -0.565903 0.383899 0.241021 -0.571867 -0.660300 -0.825215 0.242757 -0.748112 0.227243 0.227629 0.222215 0.207173 0.222289 0.232165 0.232682 0.212456 0.203516 0.258848 0.206872 0.240829 0.213247 0.225065 0.218479 0.204172 0.251410 0.267380 0.262076 0.224694 0.213147 0.212704 0.268120 0.222700 0.230542 0.250849 0.246269 0.249801 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 Cl O O O N C C C C C C C C C C C C C C C C C C -0.082455 -0.275898 -0.297142 -0.219486 -0.112275 0.054732 0.374842 0.030816 0.171655 0.150488 0.135122 0.074025 -0.285302 -0.037513 -0.077581 -0.314493 0.383899 0.241021 -0.042410 -0.009755 -0.103852 0.242757 -0.001193 0.00000 -1.51282253e-01 5.73246168e-01 8.66633372e-02 2.79521005e+02 -1.05684264e+01 2.36473804e+02 -1.70094060e+00 -2.86331576e+00 1.77585110e+02 -4.7264 0.0006 0.0014 0.0015 2.0322 3.6464 13.7523 15.5726 25.3776 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4829 15.5111 25.3644 36.9239 40.3305 42.4165 48.3942 54.7459 67.6888 81.8108 85.7626 91.8185 97.8848 133.0240 145.1526 148.6755 159.7594 183.7480 199.5737 202.5544 224.4873 230.7730 235.6328 261.7973 269.6131 273.7740 286.8983 307.5923 318.9402 340.2219 364.5543 404.2813 411.5899 429.9024 454.1973 470.8063 479.9888 510.9975 526.0967 558.5542 592.4215 597.8604 645.8914 657.6162 699.8766 727.4875 742.6646 763.6990 769.4505 794.8228 800.0561 812.7100 854.6336 861.2695 885.2973 900.1541 915.0454 954.1817 958.0246 968.8738 990.0674 1006.1732 1010.6095 1037.0521 1039.5618 1047.3241 1049.4350 1065.7920 1077.3172 1087.5487 1096.2664 1101.5910 1116.4405 1119.1324 1132.3814 1162.0101 1169.9727 1183.4978 1200.2079 1222.9599 1236.0608 1253.4981 1254.7880 1279.2087 1283.6987 1294.5766 1296.2250 1304.5592 1326.7791 1336.9009 1359.8841 1368.2850 1370.3129 1381.4591 1384.1434 1385.3703 1389.3762 1392.8697 1395.4329 1400.1893 1450.8625 1453.0979 1453.4794 1461.0563 1463.5330 1466.3694 1468.5586 1471.1539 1473.6925 1481.4785 1484.3211 1484.9817 1486.8539 1488.4561 1490.5411 1501.9604 1583.8651 1623.7039 1670.5072 2883.0982 2920.6910 2940.9426 2955.2930 2973.5797 2976.5321 2980.5470 2983.8117 2992.9056 3008.6463 3023.1895 3025.5758 3046.0649 3061.0941 3062.4983 3064.0217 3064.5098 3072.1497 3076.6557 3077.4062 3088.3523 3090.3487 3092.2335 3096.2540 3144.6161 3148.5289 3151.1040 3165.5522 6.5877 4.9700 4.4074 1.5540 2.5424 3.8760 3.6982 3.2618 2.7045 2.3550 3.1252 3.4835 3.3226 2.1559 1.2664 2.5464 1.8892 4.2532 2.5237 3.6139 3.4239 1.3439 1.5462 2.5343 1.2337 2.7624 2.8754 3.7396 3.7000 3.2821 3.3320 3.1994 2.9912 3.8716 3.4882 3.2685 2.9305 3.5650 4.3334 3.0920 5.0209 4.5958 4.9560 5.5049 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