Gaussian 09 GINC-KIMIK2103 CBGUSER 000005582 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 346.23499999999973 1 1 AuxInfo=1/0/N:17,25,26,27,14,16,21,20,12,10,9,18,13,22,23,11,24,15,19,7,8,4,6,5,1,2,3/E:(2,3)(7,8)(14,15)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:51OOONNN2NNC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s4s9;s6s11;s9;s5s7s11;s13s14;s10;s4;s5s6s8;s18;s18;s1s21;s2s20;s3s22s23;s1;s2;s3;s12;s12;s14;s16;s4;s17;s17;s17;s5;s20;s21;s7;s7;s8;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14809.inp" -scrdir="/scratch/" chk=000005582.chk nprocshared=8 mem=21GB #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 000005582 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 16 16 16 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R52 R53 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 22 25 23 26 24 27 12 18 32 15 19 36 13 19 15 39 40 19 41 42 10 12 14 11 17 13 15 28 29 16 16 30 31 33 34 35 20 21 23 37 22 38 24 24 43 44 45 46 47 48 49 50 51 1.3624 1.4262 1.3624 1.4262 1.3635 1.4256 1.4459 1.3845 1.0145 1.3374 1.3352 1.0182 1.3451 1.3484 1.3981 1.0114 1.0148 1.4062 1.011 1.0108 1.3917 1.4939 1.3901 1.404 1.4996 1.4117 1.3963 1.0943 1.0992 1.392 1.3977 1.087 1.0884 1.094 1.0942 1.0916 1.408 1.4079 1.395 1.0862 1.3949 1.0884 1.3949 1.3949 1.0946 1.0934 1.0945 1.0946 1.0934 1.0947 1.0945 1.0934 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 23 24 12 12 18 15 15 19 13 15 15 39 19 19 41 10 10 12 9 9 11 10 10 13 4 4 4 9 9 28 6 6 11 9 9 16 5 5 7 13 13 14 10 10 10 33 33 34 4 4 20 5 5 6 18 18 23 18 18 22 1 1 21 2 2 20 3 3 22 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 27 18 32 32 19 36 36 19 39 40 40 41 42 42 12 14 14 11 17 17 13 15 15 9 28 29 28 29 29 11 16 16 16 30 30 7 11 11 14 31 31 33 34 35 34 35 35 20 21 21 6 8 8 23 37 37 22 38 38 21 24 24 20 24 24 22 23 23 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 117.0227 117.0215 116.9879 123.6389 118.7979 117.4887 119.6233 120.2498 120.1269 116.2209 117.2119 116.0459 112.7014 119.1419 120.4744 120.3836 121.7024 119.6041 118.6935 120.1655 116.4978 123.3367 120.7046 121.7885 117.5069 110.8812 114.7217 107.9673 110.4757 108.8173 103.5615 121.9772 120.194 117.8288 120.0988 120.9399 118.9611 115.1456 119.6486 125.2058 121.5982 119.7999 118.6019 111.4199 110.8908 115.3219 112.3136 100.1909 106.2439 120.9135 120.9111 118.1753 125.0231 115.5329 119.444 120.9181 121.7435 117.3308 120.9079 119.657 119.4351 119.4094 120.5838 120.0068 119.4138 120.5927 119.9934 120.0045 119.9971 119.9984 110.4958 108.262 110.6304 108.6572 110.0897 108.6421 110.4972 108.2626 110.6271 108.6607 110.0856 108.6442 110.6195 108.2475 110.6241 108.6171 110.0547 108.6111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 22 22 22 26 26 23 23 23 27 27 24 24 24 18 18 18 32 32 32 12 12 32 32 19 19 36 36 15 15 36 36 19 19 13 13 39 39 40 40 41 41 42 42 12 12 14 14 10 10 10 14 14 14 10 10 12 12 9 9 17 17 9 9 9 11 11 11 10 10 15 15 10 10 13 13 6 6 11 11 9 9 30 30 4 4 21 21 4 4 20 20 18 18 37 37 18 18 38 38 1 1 21 21 2 2 20 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 25 25 25 23 23 26 26 26 24 24 27 27 27 12 12 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 13 13 19 19 15 15 15 15 19 19 19 19 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 24 21 24 43 44 45 20 24 46 47 48 22 23 49 50 51 9 28 29 9 28 29 20 21 20 21 7 11 7 11 6 8 6 8 11 16 5 8 5 11 5 11 5 6 5 6 11 17 11 17 4 28 29 4 28 29 16 30 16 30 13 15 13 15 33 34 35 33 34 35 6 16 6 16 5 7 5 7 14 31 14 31 13 31 13 31 23 37 23 37 22 38 22 38 2 24 2 24 1 24 1 24 3 23 3 23 3 22 3 22 89.9987 -89.993 -61.588 179.5314 60.5905 -90.0165 90.0008 61.5345 -179.5795 -60.6377 -89.9618 89.9999 -61.0942 -179.9894 61.1201 162.0233 36.0212 -78.8569 -21.1995 -147.2016 97.9203 -0.0124 -179.9916 -176.8288 3.192 179.9907 -0.0235 -0.0306 179.9552 0.0277 -179.9621 -179.951 0.0592 -0.0076 179.9904 -0.0116 179.9779 129.0866 -50.8983 -8.1624 171.8527 -179.9636 0.046 -0.0529 179.9567 -179.995 0.0254 0.0048 -179.9749 -90.002 38.332 151.391 89.9983 -141.6678 -28.6087 -0.004 179.8354 179.9957 -0.1649 -0.0093 179.9912 179.9689 -0.0306 130.2603 -103.8466 16.9395 -49.7186 76.1745 -163.0395 -179.9893 0.0126 0.0103 -179.9878 -179.9948 -0.0105 0.0056 179.9899 179.9899 0.0373 -0.012 -179.9646 0.0079 179.961 -179.8347 0.1185 -179.9744 1.048 0.0054 -178.9722 179.9846 -0.0543 0.0049 179.966 -179.9864 -0.0036 -0.9651 179.0177 179.9914 -0.0169 0.0302 -179.9781 -0.028 -179.9897 179.9804 0.0187 0.0123 179.974 -179.9703 -0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 306 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= 22155 NPrTT= 113214 LenC2= 17050 LenP2D= 51806. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 1.98D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00389 0.00494 0.00603 0.01025 0.01097 0.01297 0.01344 0.01362 0.01500 0.01570 0.01624 0.01632 0.01711 0.01754 0.01826 0.01962 0.01980 0.02017 0.02060 0.02074 0.02085 0.02109 0.02133 0.02149 0.02157 0.02181 0.02186 0.02211 0.02247 0.02292 0.02344 0.02393 0.02489 0.02617 0.02994 0.03273 0.03536 0.05461 0.06615 0.07009 0.07403 0.09948 0.10181 0.10215 0.10297 0.10793 0.10823 0.10856 0.13520 0.14985 0.15240 0.15387 0.15731 0.15894 0.15940 0.15970 0.15988 0.15996 0.15999 0.16001 0.16003 0.16014 0.16018 0.16025 0.16038 0.16061 0.16118 0.16155 0.16211 0.16237 0.16399 0.22285 0.22319 0.22609 0.23073 0.23409 0.23430 0.23888 0.24439 0.24567 0.24806 0.24894 0.24956 0.24991 0.25002 0.25050 0.25115 0.25500 0.27627 0.29012 0.29939 0.32717 0.33149 0.33762 0.33987 0.34092 0.34213 0.34283 0.34292 0.34295 0.34365 0.34411 0.34419 0.34433 0.34512 0.34578 0.34882 0.35001 0.35052 0.35153 0.35284 0.36639 0.37178 0.38609 0.38669 0.41677 0.42100 0.42234 0.42991 0.43247 0.43387 0.44552 0.44664 0.45071 0.45116 0.45202 0.45368 0.45588 0.45724 0.45819 0.45893 0.45966 0.46431 0.46919 0.47674 0.48127 0.49323 0.51049 0.51391 0.52104 0.52187 0.53683 0.55171 0.55368 0.58103 0.78664 RFO step: Lambda=-3.10129093D-08. 1 2 0.00089383 0.00000072 0.00000051 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.66162 2.80377 2.64765 2.80089 2.67633 2.81120 2.77376 2.67272 1.93119 2.62428 2.66704 1.93612 2.63061 2.50040 2.57511 1.92225 1.92824 2.58634 1.92640 1.92240 2.67531 2.88143 2.69931 2.74595 2.88062 2.75953 2.72948 2.09364 2.10234 2.67818 2.63758 2.07023 2.06431 2.09349 2.09842 2.07611 2.67899 2.68725 2.67542 2.06520 2.65728 2.06935 2.69844 2.68959 2.09065 2.07883 2.08449 2.09134 2.07893 2.08017 2.08853 2.07959 2.08767 2.02970 2.06808 1.97965 2.13367 2.02652 2.02930 2.13838 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-0.00065 -0.00062 0.00003 0.00011 0.00019 0.00018 0.00016 -0.00042 -0.00040 -0.00040 -0.00045 -0.00043 -0.00043 0.00036 0.00034 0.00039 0.00037 -0.00003 0.00006 -0.00043 -0.00034 0.00017 0.00023 0.00057 0.00063 -0.00011 -0.00009 -0.00014 -0.00020 -0.00049 -0.00058 -0.00003 -0.00012 0.00000 0.00006 0.00048 0.00054 -0.00015 -0.00015 -0.00007 -0.00008 0.00000 -0.00003 -0.00001 -0.00007 -0.00010 -0.00009 0.00013 0.00001 0.00021 0.00008 -0.00007 -0.00023 -0.00006 -0.00022 0.00065 0.00059 0.00058 0.00064 0.00058 0.00057 0.00018 0.00016 0.00032 0.00030 -0.00013 -0.00004 -0.00028 -0.00018 -0.00012 -0.00006 -0.00010 -0.00004 -0.00005 -0.00011 0.00008 0.00002 -0.00010 -0.00003 -0.00008 -0.00001 0.00006 0.00015 0.00004 0.00013 -0.00009 0.00000 -0.00017 -0.00007 0.00012 0.00008 0.00004 0.00000 -0.00012 -0.00020 -0.00008 -0.00016 0.00014 0.00021 0.00004 0.00011 -0.00001 0.00002 -0.00004 -0.00002 0.00008 0.00007 -0.00001 0.00003 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00005 0.00002 0.00006 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 0.00021 -0.00007 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00004 0.00000 -0.00007 0.00008 0.00001 0.00000 -0.00002 0.00003 -0.00006 0.00005 0.00002 -0.00004 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00012 -0.00001 0.00005 0.00005 0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00016 0.00020 -0.00004 -0.00008 0.00009 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00006 -0.00005 0.00003 0.00003 -0.00012 0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00027 -0.00020 -0.00012 -0.00011 -0.00013 -0.00137 -0.00146 -0.00113 -0.00109 -0.00103 0.00025 0.00026 0.00040 0.00039 0.00039 -0.00064 -0.00064 -0.00063 -0.00073 -0.00073 -0.00072 0.00088 0.00086 0.00097 0.00095 -0.00018 -0.00016 -0.00082 -0.00080 0.00048 0.00048 0.00113 0.00113 -0.00022 -0.00015 -0.00028 -0.00028 -0.00037 -0.00039 -0.00010 -0.00012 0.00020 0.00020 0.00041 0.00041 -0.00005 -0.00003 -0.00001 0.00002 -0.00018 -0.00022 -0.00024 -0.00023 -0.00027 -0.00029 0.00016 0.00003 0.00021 0.00008 -0.00020 -0.00039 -0.00023 -0.00042 0.00094 0.00095 0.00095 0.00097 0.00098 0.00098 0.00034 0.00026 0.00051 0.00043 -0.00013 -0.00010 -0.00030 -0.00028 -0.00018 -0.00012 -0.00011 -0.00005 -0.00010 -0.00017 0.00003 -0.00004 -0.00004 -0.00005 -0.00002 -0.00004 0.00011 0.00020 0.00009 0.00018 -0.00022 -0.00011 -0.00021 -0.00010 0.00003 -0.00003 -0.00006 -0.00012 -0.00015 -0.00017 -0.00008 -0.00010 0.00025 0.00027 0.00016 0.00017 2.66161 2.80379 2.64761 2.80086 2.67641 2.81127 2.77374 2.67275 1.93119 2.62424 2.66704 1.93612 2.63062 2.50042 2.57512 1.92225 1.92825 2.58635 1.92640 1.92240 2.67529 2.88144 2.69932 2.74593 2.88060 2.75954 2.72950 2.09364 2.10236 2.67818 2.63759 2.07023 2.06431 2.09348 2.09841 2.07614 2.67895 2.68727 2.67547 2.06520 2.65725 2.06935 2.69848 2.68957 2.09065 2.07884 2.08449 2.09134 2.07893 2.08015 2.08853 2.07959 2.08766 2.02973 2.06829 1.97958 2.13368 2.02650 2.02928 2.13839 2.06685 2.07762 2.07293 2.09880 2.13357 2.05081 2.03629 2.17339 2.07333 2.13120 2.10306 2.04889 2.06415 2.07402 2.14496 2.09438 2.18236 2.00630 1.94153 1.89554 1.95724 1.91968 1.90019 1.84729 2.15911 2.03828 2.08578 2.12805 2.06854 2.08657 2.01219 2.06990 2.20093 2.08986 2.05854 2.13477 1.95389 1.96055 1.92886 1.91929 1.82788 1.86684 2.12526 2.07317 2.08386 2.11819 2.05225 2.11271 2.10108 2.14412 2.03728 2.09564 2.12458 2.06296 2.04102 2.12533 2.11377 2.01067 2.16434 2.10426 2.11362 2.10310 2.06595 1.91658 1.83376 1.93884 1.91852 1.92058 1.93393 1.91715 1.82703 1.93949 1.91893 1.91934 1.94010 1.92037 1.84147 1.92625 1.92292 1.92410 1.92727 2.20530 -1.01947 -1.13184 3.08892 0.99676 -2.40476 0.83166 1.09465 -3.12904 -1.03319 -1.25405 1.85256 -1.07651 3.13281 1.05072 2.99464 0.87950 -1.15578 -0.61591 -2.73105 1.51685 -0.18021 3.00692 -2.85216 0.33497 -3.10810 0.01570 0.00598 3.12978 0.02499 -3.12432 -3.08892 0.04495 -0.01750 3.12819 -0.02367 3.12591 3.11505 -0.00720 -0.02091 3.14001 -3.12877 0.00513 0.03338 -3.11590 -3.09922 0.05392 0.03206 -3.09799 -1.26131 0.83964 2.85642 1.89029 -2.29194 -0.27517 0.00518 3.13934 3.13693 -0.01209 -0.05095 3.07187 3.07860 -0.08176 2.19783 -1.91586 0.16754 -0.93165 1.23784 -2.96194 -3.10383 0.03355 0.05471 -3.09109 3.10822 -0.05328 -0.05130 3.07038 3.14152 -0.00417 0.00385 3.14135 -0.02361 3.12226 3.12549 -0.01182 -3.12933 0.05396 -0.03355 -3.13344 3.12758 -0.01049 0.03042 -3.10764 -3.05951 -0.00920 0.04286 3.09318 3.07447 0.01547 -0.07053 -3.12953 -0.00491 -3.11225 3.05006 -0.05728 -0.01171 3.09584 -3.05364 0.05391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000008 0.004417 0.000894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.226329e-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 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 16 17 17 17 18 18 20 20 21 21 22 23 25 25 25 26 26 26 27 27 27 22 25 23 26 24 27 12 18 32 15 19 36 13 19 15 39 40 19 41 42 10 12 14 11 17 13 15 28 29 16 16 30 31 33 34 35 20 21 23 37 22 38 24 24 43 44 45 46 47 48 49 50 51 1.4085 1.4837 1.4011 1.4822 1.4163 1.4876 1.4678 1.4143 1.0219 1.3887 1.4113 1.0245 1.3921 1.3232 1.3627 1.0172 1.0204 1.3686 1.0194 1.0173 1.4157 1.5248 1.4284 1.4531 1.5244 1.4603 1.4444 1.1079 1.1125 1.4172 1.3957 1.0955 1.0924 1.1078 1.1104 1.0986 1.4177 1.422 1.4158 1.0929 1.4062 1.0951 1.428 1.4233 1.1063 1.1001 1.1031 1.1067 1.1001 1.1008 1.1052 1.1005 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 23 24 12 12 18 15 15 19 13 15 15 39 19 19 41 10 10 12 9 9 11 10 10 13 4 4 4 9 9 28 6 6 11 9 9 16 5 5 7 13 13 14 10 10 10 33 33 34 4 4 20 5 5 6 18 18 23 18 18 22 1 1 21 2 2 20 3 3 22 1 1 1 43 43 44 2 2 2 46 46 47 3 3 3 49 49 50 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 25 26 27 18 32 32 19 36 36 19 39 40 40 41 42 42 12 14 14 11 17 17 13 15 15 9 28 29 28 29 29 11 16 16 16 30 30 7 11 11 14 31 31 33 34 35 34 35 35 20 21 21 6 8 8 23 37 37 22 38 38 21 24 24 20 24 24 22 23 23 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 116.2931 118.4923 113.4255 122.2504 116.1108 116.2703 122.5203 118.4219 119.0402 118.7706 120.251 122.2449 117.5035 116.6714 124.5261 118.7925 122.1105 120.4965 117.3905 118.2672 118.8366 122.8926 119.9985 125.0402 114.9536 111.2398 108.6099 112.1388 109.9884 108.8754 105.8421 123.7085 116.784 119.5071 121.928 118.5188 119.5519 115.2888 118.5964 126.1059 119.741 117.9449 122.3136 111.949 112.3298 110.5221 109.968 104.7271 106.9591 121.7655 118.787 119.3967 121.3639 117.5848 121.0498 120.3812 122.8477 116.7307 120.0726 121.7301 118.197 116.9416 121.7746 121.108 115.2121 123.9957 120.5672 121.106 120.4935 118.371 109.8137 105.0675 111.0879 109.922 110.0404 110.8049 109.8416 104.6839 111.123 109.9447 109.9767 111.1561 110.028 105.5084 110.3664 110.1752 110.2434 110.4243 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 22 22 22 26 26 23 23 23 27 27 24 24 24 18 18 18 32 32 32 12 12 32 32 19 19 36 36 15 15 36 36 19 19 13 13 39 39 40 40 41 41 42 42 12 12 14 14 10 10 10 14 14 14 10 10 12 12 9 9 17 17 9 9 9 11 11 11 10 10 15 15 10 10 13 13 6 6 11 11 9 9 30 30 4 4 21 21 4 4 20 20 18 18 37 37 18 18 38 38 1 1 21 21 2 2 20 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 22 22 25 25 25 23 23 26 26 26 24 24 27 27 27 12 12 12 12 12 12 18 18 18 18 15 15 15 15 19 19 19 19 13 13 19 19 15 15 15 15 19 19 19 19 10 10 10 10 12 12 12 12 12 12 14 14 14 14 11 11 11 11 17 17 17 17 17 17 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 22 22 22 22 24 24 24 24 24 24 24 21 24 43 44 45 20 24 46 47 48 22 23 49 50 51 9 28 29 9 28 29 20 21 20 21 7 11 7 11 6 8 6 8 11 16 5 8 5 11 5 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2.4676 177.2315 176.1526 0.8883 -4.0377 -179.3019 -0.273 -178.3094 174.7604 -3.276 -0.6854 177.3635 -174.9699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.23499999999973 AuxInfo=1/0/N:17,25,26,27,14,16,21,20,12,10,9,18,13,22,23,11,24,15,19,7,8,4,6,5,1,2,3/E:(2,3)(7,8)(14,15)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:51OOONNN2NNC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s4s9;s6s11;s9;s5s7s11;s13s14;s10;s4;s5s6s8;s18;s18;s1s21;s2s20;s3s22s23;s1;s2;s3;s12;s12;s14;s16;s4;s17;s17;s17;s5;s20;s21;s7;s7;s8;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4583029 0.0656065 0.0645284 -14.16402 -14.13595 -14.10783 -10.17285 -10.17005 -10.08207 -10.06530 -10.05515 -10.03621 -10.03501 -10.03229 -10.02597 -10.02414 -10.02406 -10.02283 -10.01193 -10.01104 -9.99922 -9.99626 -9.98336 -9.96943 -9.96849 -1.13851 -1.05199 -1.04047 -1.03738 -1.02131 -0.99909 -0.97464 -0.96212 -0.92417 -0.86510 -0.84930 -0.84006 -0.80215 -0.78219 -0.76642 -0.76081 -0.74482 -0.73062 -0.70754 -0.70504 -0.69529 -0.68240 -0.67176 -0.66721 -0.64054 -0.63370 -0.62219 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0.26269 0.26738 0.27098 0.27767 0.27974 0.28408 0.28872 0.29183 0.29830 0.30075 0.30885 0.31223 0.31918 0.32616 0.32673 0.32979 0.33405 0.34201 0.34429 0.35398 0.36276 0.36889 0.37398 0.38182 0.38532 0.39254 0.39765 0.40096 0.41090 0.41156 0.42853 0.43251 0.44150 0.45523 0.46108 0.47022 0.48566 0.49342 0.51349 0.51767 0.52694 0.53586 0.54007 0.54354 0.55221 0.57105 0.57687 0.57823 0.58479 0.59715 0.60927 0.63309 0.64349 0.64612 0.66103 0.67645 0.68530 0.70285 0.71381 0.71453 0.72280 0.74693 0.75830 0.76759 0.78298 0.79401 0.80990 0.81601 0.82076 0.82700 0.83150 0.83340 0.85683 0.85950 0.86506 0.86719 0.87478 0.89240 0.89295 0.91085 0.92031 0.93103 0.94166 0.95242 0.95824 0.98213 0.98832 0.99870 1.00223 1.00958 1.01642 1.01840 1.03268 1.03443 1.05120 1.05585 1.05799 1.06878 1.08278 1.08769 1.10094 1.10887 1.13034 1.13899 1.14939 1.15588 1.16338 1.17312 1.22457 1.24130 1.28440 1.31004 1.33120 1.36016 1.38228 1.40678 1.49225 1.65668 1.72549 1.73832 22.17378 22.22349 22.29733 22.39128 22.46431 22.46896 22.47153 22.48965 22.49486 22.50614 22.52528 22.53401 22.55037 22.59514 22.60757 22.61279 22.65484 22.71420 22.74544 31.26332 31.31506 31.35469 31.42275 31.46209 41.48925 41.52454 41.53044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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0.00588 -0.00364 -0.01005 0.00148 0.00483 0.00171 0.00284 0.00116 -0.00755 0.00134 -0.00049 -0.00914 -0.01344 -0.05074 0.00653 -0.00019 -0.01602 0.01372 0.02657 -0.01951 -0.04322 -0.00002 -0.00672 -0.04294 -0.06810 -0.02902 -0.04881 0.00915 0.00466 0.00912 -0.01102 0.02089 -0.02596 -0.00133 -0.00163 -0.01816 0.00705 0.04768 0.06260 0.03341 0.00658 0.00330 -0.02421 0.04502 -0.03371 -0.00861 0.01039 -0.01829 0.00023 -0.04248 0.04730 0.01843 -0.00728 -0.00264 -0.02376 -0.00732 0.00404 0.02185 -0.03825 -0.00818 -0.00878 -0.02291 0.01107 -0.01095 -0.01543 -0.00734 -0.00324 0.00563 -0.00751 0.02497 -0.01177 -0.03766 0.02165 -0.00921 0.01414 -0.00089 -0.02071 0.03143 0.04838 -0.02795 -0.00095 -0.04119 -0.06783 0.00432 0.01330 0.05047 -0.06368 0.03361 0.03224 -0.01880 -0.02694 -0.06129 0.09208 -0.06264 0.04965 0.05112 -0.02729 0.03112 0.00725 0.01731 -0.00068 -0.00406 -0.03775 0.04090 -0.00766 -0.00890 0.02877 -0.03933 0.05897 0.05024 0.06014 0.02630 0.04402 -0.01009 0.08653 -0.06422 -0.21518 0.07212 -0.00894 -0.07340 0.01863 0.04839 0.22067 -0.07573 -0.03235 0.03803 -0.03697 0.21678 0.01331 -0.05089 0.08152 -0.04058 -0.02197 0.05105 0.00005 -0.02290 -0.09142 -0.15096 -0.12631 0.23629 -0.01132 -0.14480 -0.33046 -0.10253 -0.05670 0.58954 0.11670 0.09408 0.05461 -0.70835 -0.56691 0.26436 -0.05446 -0.05191 0.03568 0.19819 -0.41739 0.10287 -0.06811 0.30866 0.04830 0.38883 -0.03216 -0.01494 -0.03884 -0.02651 0.01060 0.03286 -0.06002 0.02521 0.01607 -0.10882 0.09119 0.01248 0.00450 0.00920 0.00021 -0.00020 -0.00236 -0.00951 -0.00689 0.02329 0.00119 0.00440 0.00198 -0.00012 0.00029 0.00015 -0.00064 0.00011 0.00167 -0.00003 -0.00408 0.00003 0.00001 0.00019 0.00005 0.00096 -0.00497 -0.00517 0.00188 -0.00017 -0.00033 -0.00040 0.00000 0.00001 0.00001 0.00000 0.00011 0.00000 0.00002 0.00001 0.00001 0.00003 -0.00006 0.00002 0.00002 0.00024 -0.00052 0.00025 0.00001 -0.00124 -0.00006 -0.00006 -0.00038 0.00444 0.00055 0.00037 -0.00006 0.00467 0.00203 0.00009 -0.01028 -0.00014 0.00021 -0.00181 0.00046 -0.00048 -0.00005 0.00074 0.00124 -0.00027 0.00308 0.00182 0.00249 -0.00248 -0.00111 0.00063 -0.00338 -0.00116 0.00462 0.00245 0.00032 -0.00101 0.01288 0.00447 0.00308 -0.00226 -0.00113 -0.00229 0.00927 -0.01450 0.00679 -0.04217 -0.01961 -0.00100 -0.01614 0.00763 -0.00253 0.00078 0.01049 0.00347 -0.00600 -0.00645 -0.01550 -0.01454 0.00373 0.00639 0.05736 0.01968 -0.08741 0.01235 -0.00867 -0.04405 -0.01550 0.00809 -0.00052 0.00474 0.01612 0.00046 -0.03006 -0.09228 0.00136 -0.03684 -0.00602 0.10035 0.05972 0.12634 0.03176 0.00681 0.00297 -0.00086 0.00040 0.00804 0.01303 0.00069 0.03984 -0.00290 -0.00185 -0.07059 0.01756 -0.13284 -0.01778 0.03945 0.03072 0.00550 0.03229 -0.02359 -0.05007 -0.02138 -0.00731 0.06392 0.26800 -0.10953 0.15454 0.10434 -0.03224 -0.00669 -0.01514 -0.14175 -0.15715 -1.21124 -0.09671 0.03568 -0.05667 -0.02259 0.57512 -0.20153 -0.54750 0.06303 -0.24151 -0.55073 -1.01344 -0.27806 -0.47046 0.09939 0.12351 0.07763 -0.07916 0.30154 -0.43764 0.07596 -0.08534 -0.34187 0.02287 0.41082 0.62646 0.24935 0.03161 -0.06893 -0.18891 0.43138 -0.19292 -0.17643 0.13040 -0.08030 0.04548 -0.34356 0.27716 0.15812 0.00027 -0.03588 -0.13697 -0.12445 0.05376 0.12385 -0.27097 -0.05716 -0.03157 -0.16859 0.05597 -0.07218 -0.03827 -0.03448 0.06344 0.03557 0.02483 0.06347 0.04610 -0.16967 0.09897 -0.03778 0.03606 -0.05061 -0.01352 0.11042 0.23605 -0.09719 -0.04098 -0.18475 -0.25828 0.06420 0.11956 0.12110 -0.17736 0.09677 0.07993 -0.07194 -0.05228 -0.16118 0.11335 -0.03187 0.10450 -0.01579 0.15170 0.24719 0.08003 -0.07244 0.04143 -0.01576 0.01306 0.05255 -0.02270 0.04370 0.01018 0.04573 -0.08019 -0.30364 0.15396 -0.00879 0.06745 -0.10925 0.05701 0.00070 -0.38648 0.02049 -0.07449 -0.19790 0.02317 -0.24524 -0.76689 -0.05750 0.26283 0.14648 0.34544 -1.10886 0.46498 0.11387 -0.12038 0.20868 0.18734 -0.86690 -0.02273 0.33167 0.07978 0.00191 -0.12489 -0.38049 0.04296 0.12071 0.50707 0.30496 0.08169 -1.01863 -0.23520 -0.25787 -0.24884 1.47174 1.13213 -0.54445 0.28143 0.12692 0.24989 -0.45134 0.07386 -0.38563 0.15293 0.17114 -0.05525 0.00988 0.10625 0.05090 0.00220 0.09972 -0.04936 -0.02916 0.12890 -0.07043 0.02234 0.14621 -0.19663 0.22416 -0.00402 -0.00424 0.00058 0.00049 0.01764 0.07044 0.04663 -0.18057 -0.01540 -0.04764 0.01720 0.01146 0.00866 -0.00196 0.04873 -0.01211 -0.01536 -0.00191 -0.01029 -0.00026 0.00008 -0.00061 0.00010 -0.00585 0.01385 0.00988 0.02997 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -20.2434 3.3098 -7.2140 21.7438 -10.5448 -141.0648 -130.2378 -8.0980 33.5610 -10.2765 83.4044 -47.1157 -36.2887 -8.0980 33.5610 -10.2765 -894.9679 27.7591 -24.9557 -12.1669 16.0403 -266.2886 -101.6586 -2.9758 -31.3098 53.9079 -9546.0435 -1591.7150 -1228.5763 145.5453 1677.8282 56.3515 -16.7999 145.9048 -61.0596 -3089.9162 -2567.5646 -452.9542 -178.1128 -61.6547 -163.6795 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.23499999999973 AuxInfo=1/0/N:17,25,26,27,14,16,21,20,12,10,9,18,13,22,23,11,24,15,19,7,8,4,6,5,1,2,3/E:(2,3)(7,8)(14,15)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:51OOONNN2NNC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s4s9;s6s11;s9;s5s7s11;s13s14;s10;s4;s5s6s8;s18;s18;s1s21;s2s20;s3s22s23;s1;s2;s3;s12;s12;s14;s16;s4;s17;s17;s17;s5;s20;s21;s7;s7;s8;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4811962 0.0603175 0.0595529 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 299 299 299 299 299 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 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= 22155 NPrTT= 113214 LenC2= 16600 LenP2D= 50531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.73D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 296 296 297 297 297 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1235.52022622493 -1235.25317315341 0.267053071522 -1229.31019765826 5.942975495144 -1234.45275051272 -5.142552854458 -1235.70079773912 -1.248047226394 -1235.01861421709 0.682183522026 -1235.92919141462 -0.910577197532 -1235.95063192587 -0.021440511247 -1235.96215649664 -0.011524570775 -1235.96453428628 -0.002377789634 -1235.96591717537 -0.001382889090 -1235.96934929554 -0.003432120171 -1235.95491429758 0.014434997954 -1235.96903175542 -0.014117457839 -1235.96728069664 0.001751058787 -1235.97079597988 -0.003515283243 -1235.97079129662 0.000004683262 -1235.97081641787 -0.000025121249 -1235.97092668912 -0.000110271249 -1235.97089070370 0.000035985413 -1235.97092584751 -0.000035143810 -1235.97092723638 -0.000001388872 -1235.97092780597 -0.000000569592 -1235.97092780912 -0.000000003140 -1235.97092780942 -0.000000000303 -1235.97092780953 -0.000000000111 -1235.97092780949 0.000000000035 -1235.97092781 27 1.232235853715e+03 -7.647564154615e+03 2.786620042596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 2818572288 MDV= 1531910532 LenX= 1531910532 LenY= 1531808967 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.96437015e+00 1.30217037e+00 -2.83822287e+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 8 8 8 7 7 7 7 7 6 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 0.018924502 -0.025590222 0.017653681 0.016656007 0.012558083 0.030118149 0.013584241 0.011774260 -0.034130708 -0.003379195 -0.001973874 -0.014010708 -0.006527556 0.006797851 -0.030086426 -0.046150663 -0.001957473 -0.020020342 -0.020581290 -0.001135423 0.009735565 0.032998445 0.008174479 0.002545979 0.007900612 0.005906891 -0.003582637 0.035481325 0.008714423 -0.004179998 0.009735120 0.013060766 -0.013093471 0.002481945 -0.001508914 0.019743013 0.014460143 -0.002665896 0.014967872 -0.018530772 -0.012818261 0.013105543 0.035297841 0.031686641 -0.032623339 0.006578138 -0.013045822 0.026175394 0.010263438 -0.005326628 -0.013643516 0.007767442 0.004660381 0.003301445 -0.069227635 -0.050680681 0.051819252 -0.008128106 0.009215386 0.003285995 -0.010276743 -0.008686691 -0.001463217 -0.022982070 0.002400518 0.002644587 -0.018904516 -0.009429866 -0.002739651 0.007746355 0.001026277 0.004317865 0.003651422 -0.001168364 -0.017379862 0.003330621 0.010982576 -0.013067218 0.014213001 -0.004249089 0.014914894 0.005867281 0.001688878 -0.008168835 -0.001793020 0.002840623 0.011046458 0.003283835 -0.000324128 0.004324962 -0.005418596 -0.001548263 0.000150846 -0.004296159 -0.003175130 0.000192992 -0.007759262 0.003723122 -0.006877940 -0.001559071 0.009308208 -0.005035380 0.004169174 -0.000963442 0.011013072 -0.002425416 0.002762550 -0.003434837 -0.001739191 0.004129593 0.003067349 -0.000253859 -0.006097396 -0.001433143 0.013319457 0.001144644 -0.001073938 -0.003938545 0.000007207 -0.009510019 -0.001542805 -0.003089871 0.005145677 -0.007685955 -0.000402888 -0.003473529 -0.008667135 -0.000323890 -0.005333919 0.003005281 -0.004268827 0.001733127 0.002620357 0.006725074 -0.004957688 -0.008972611 0.002658440 -0.004557978 0.002703476 0.002762959 0.003974157 0.002960411 -0.002164584 -0.007837744 -0.001115696 0.004340434 0.007517818 0.003347208 0.001546444 -0.004224878 -0.000491206 -0.008001086 0.003445228 0.069227635 0.014450344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.03167834552 -1236.03168827813 -0.000009932611 -1236.03168798228 0.000000295855 -1236.03168834911 -0.000000366826 -1236.03168834849 0.000000000612 -1236.03168837571 -0.000000027212 -1236.03168837680 -0.000000001098 -1236.03168837696 -0.000000000154 -1236.03168837692 0.000000000037 -1236.03168838 9 1.230157428851e+03 -7.546977925660e+03 2.738060599525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 2818572288 MDV= 1531910532 LenX= 1531910532 LenY= 1531808967 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= 50721 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841020 -18.840787 -18.840649 -14.225801 -14.193937 -14.165905 -14.129427 -14.101393 -10.179864 -10.170285 -10.087287 -10.072100 -10.063207 -10.041429 -10.037829 -10.034839 -10.028482 -10.026294 -10.026245 -10.023324 -10.021101 -10.015819 -9.994976 -9.993805 -9.990186 -9.966274 -9.965852 -1.104378 -1.037697 -1.026803 -1.013396 -0.999267 -0.977946 -0.975139 -0.945584 -0.908379 -0.849323 -0.839198 -0.828502 -0.788421 -0.766053 -0.754453 -0.749138 -0.735846 -0.717778 -0.699142 -0.694367 -0.681169 -0.675149 -0.667001 -0.663233 -0.640129 -0.631826 -0.613219 -0.604024 -0.598949 -0.590421 -0.573353 -0.568317 -0.557993 -0.545421 -0.538408 -0.519895 -0.513363 -0.511491 -0.499443 -0.497887 -0.490987 -0.489974 -0.483403 -0.476364 -0.471129 -0.465069 -0.460683 -0.457870 -0.453731 -0.445663 -0.436667 -0.436243 -0.431419 -0.425879 -0.423200 -0.408621 -0.403452 -0.399377 -0.386597 -0.365181 -0.363938 -0.359361 -0.357264 -0.356863 -0.322972 -0.320501 -0.315384 -0.281353 -0.279061 -0.255614 -0.240656 -0.228733 -0.184931 -0.149179 -0.124698 -0.105119 -0.096213 -0.090775 -0.088920 -0.067243 -0.049623 -0.036730 -0.033490 -0.021719 -0.017572 -0.012947 -0.003446 -0.002315 0.004471 0.006944 0.011992 0.019619 0.027263 0.028708 0.035571 0.043404 0.049378 0.055115 0.056673 0.059421 0.063619 0.065499 0.069761 0.080924 0.086085 0.089413 0.090870 0.101019 0.103124 0.106873 0.109543 0.114341 0.118011 0.119736 0.122273 0.127974 0.129128 0.130924 0.138283 0.147370 0.148147 0.152128 0.155917 0.160402 0.170812 0.173547 0.175976 0.179974 0.181778 0.185729 0.189927 0.193885 0.200074 0.202942 0.208704 0.218852 0.220092 0.224347 0.226089 0.232054 0.241713 0.244609 0.251112 0.254612 0.255306 0.257743 0.259514 0.266576 0.271213 0.272329 0.279176 0.284337 0.289740 0.295583 0.299071 0.301401 0.308711 0.313491 0.317202 0.324326 0.326869 0.335012 0.336713 0.341467 0.352897 0.362004 0.364137 0.365042 0.376316 0.377168 0.389939 0.395877 0.403175 0.408522 0.416641 0.427367 0.436817 0.443304 0.449929 0.462833 0.473460 0.486114 0.497968 0.505004 0.510767 0.517272 0.532361 0.541420 0.551358 0.558145 0.574728 0.576258 0.585963 0.597632 0.614997 0.624704 0.647849 0.657355 0.665050 0.673040 0.684637 0.704665 0.710200 0.716517 0.729660 0.738530 0.761007 0.762642 0.784328 0.788683 0.791440 0.798512 0.802422 0.820880 0.825079 0.833024 0.846517 0.854219 0.858554 0.865032 0.873965 0.881003 0.896432 0.906498 0.913050 0.934810 0.942744 0.950159 0.964902 0.972757 0.983777 0.996883 1.017516 1.022091 1.023726 1.031847 1.035486 1.045661 1.055624 1.058205 1.067283 1.075111 1.088431 1.094534 1.101358 1.116121 1.122187 1.127037 1.134450 1.149369 1.162230 1.175059 1.203023 1.233310 1.267922 1.301442 1.316456 1.352705 1.354859 1.388744 1.489951 1.653524 1.698249 1.723420 22.166981 22.221716 22.291003 22.383219 22.460718 22.462167 22.473166 22.480127 22.482302 22.497680 22.514295 22.518503 22.541552 22.568722 22.598772 22.601785 22.643019 22.675542 22.725037 31.261684 31.314011 31.355595 31.423552 31.465861 41.481994 41.502748 41.518502 29.117696 29.117363 29.117151 22.044151 22.044894 22.045821 22.044594 22.046419 15.957270 15.958262 15.954347 15.953189 15.955295 15.954076 15.956974 15.954030 15.955820 15.955863 15.953090 15.956860 15.954677 15.955176 15.958472 15.958454 15.958382 15.953254 15.953265 1.856373 1.933415 2.408451 2.541793 2.654454 2.073475 1.905769 1.780631 1.651640 1.670869 1.568189 1.676397 1.626018 1.651626 1.705182 1.721745 1.617129 1.559070 1.599546 1.547389 1.549972 1.627915 1.666931 1.589149 1.600094 1.517058 1.585550 1.555978 1.668144 1.600978 1.387790 1.226669 1.505070 1.551305 1.385491 1.616780 1.404780 1.232316 1.501616 1.344911 1.496113 1.401797 1.293985 1.409097 1.239617 1.220886 1.154198 1.215852 1.262345 1.476173 1.277631 1.416508 1.360865 1.289122 1.406544 1.358446 1.638100 1.282616 1.420739 1.310054 1.499199 1.817535 1.932291 1.842029 1.670088 1.925182 2.115122 2.047408 2.125119 1.837256 1.734292 1.737433 1.752231 1.640399 1.268431 1.968259 1.621860 1.521359 1.659952 1.586001 1.643423 1.943046 1.619768 1.745665 1.339654 1.307108 1.835303 1.564026 1.944497 1.451534 1.501243 1.439530 1.730647 1.731477 1.574023 1.326520 1.426219 1.395975 1.541442 1.390323 1.428498 1.243423 1.382700 1.503301 1.394995 1.507942 1.558798 1.383840 1.341868 1.175805 1.674892 1.550991 1.577729 1.775461 1.157853 1.505797 1.390992 1.154894 1.566978 1.577547 1.712978 2.206593 1.761821 1.575001 1.945713 1.697027 1.259610 1.497507 1.479011 1.483058 1.583749 1.782733 1.406707 1.685667 1.914401 1.820761 1.629107 1.920158 1.738365 1.633087 1.875121 1.969441 2.065973 1.802707 1.910786 2.073786 1.856200 1.762800 1.666937 1.660803 1.744726 1.897557 2.345511 1.877440 2.020817 2.046461 1.739571 1.732135 2.092872 2.395414 1.956522 2.174390 1.969548 2.371058 2.044884 2.264792 2.627367 2.068309 1.927773 2.281178 2.037145 2.426415 1.958656 1.920156 1.868737 2.218293 1.739717 2.297233 1.872454 1.951675 1.956363 2.043392 2.839873 2.557514 2.680259 2.617590 2.150559 3.219147 2.239990 2.138874 2.399260 2.096759 2.164795 2.318647 2.822047 2.354642 2.361501 2.322220 2.432828 2.595279 2.547814 2.607952 2.632089 2.591267 2.378835 2.596726 2.711275 2.569707 2.806431 2.654775 2.791533 2.922329 3.069315 2.718994 2.947683 2.692686 2.908886 2.815190 2.947774 2.804225 2.879452 2.953769 2.812568 2.731035 2.753420 2.743181 2.738148 2.765195 2.806229 2.727639 2.704346 2.715131 2.627625 2.761273 2.888405 2.681414 2.681779 2.898253 2.662371 2.917834 2.795930 2.846437 2.809092 2.778872 2.704134 2.729069 2.733465 2.877050 2.884910 2.708001 2.873483 3.116026 2.908971 3.282296 2.928036 3.181239 3.147521 3.691255 3.123336 3.660844 3.919313 5.381357 5.377230 5.453076 57.409602 57.408309 57.399434 57.404807 57.392393 57.411851 57.391670 57.408991 57.392320 57.404536 57.398489 57.406438 57.400202 57.389623 57.398527 57.399041 57.398485 57.385553 57.384382 80.071968 80.072700 80.073101 80.070026 80.070989 105.843463 105.840505 105.840190 1.230157428851D+03 PT16360.500S 2017-04-14T03:05:55.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13215 0.85961 0.92987 0.88916 1.29305 1.17608 1.02150 0.42349 0.34365 0.20135 1.13214 0.85961 0.92976 0.88933 1.31911 1.02026 1.15149 0.43928 0.17225 0.35573 1.13214 0.85962 0.92859 0.88725 0.97599 1.36102 1.15473 0.14108 0.45042 0.36255 1.15903 0.83122 0.81176 0.72716 0.97422 0.97607 1.18942 0.15385 0.17393 0.43336 1.15899 0.83114 0.83694 0.66772 1.01985 1.13231 1.04482 0.12254 0.33367 0.21765 1.15966 0.83033 0.88420 0.74291 0.98469 0.97232 1.00569 0.00123 0.27513 0.13390 1.15916 0.83115 0.83072 0.77440 1.11564 1.04235 0.97298 0.35769 0.32235 0.19658 1.15904 0.83139 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85941 0.94085 0.91533 1.20902 1.12263 1.09472 0.35951 0.36546 0.30427 1.13232 0.85942 0.94200 0.90566 1.19060 1.07343 1.16574 0.34045 0.27644 0.40366 1.13233 0.85943 0.93765 0.92486 0.97770 1.26027 1.18804 0.21664 0.41736 0.39622 1.15913 0.83115 0.81346 0.76333 0.96341 0.97432 1.16874 0.16950 0.17482 0.42174 1.15908 0.83120 0.82595 0.72836 0.98498 1.13893 1.01661 0.14181 0.39756 0.22018 1.15965 0.83038 0.87982 0.73757 0.94379 0.95857 1.06146 -0.01259 0.29230 0.17846 1.15903 0.83133 0.81886 0.76308 1.03448 1.13588 0.99228 0.27852 0.42724 0.20059 1.15902 0.83140 0.81927 0.73432 0.96079 1.17082 1.03399 0.17058 0.46920 0.25781 1.17438 0.81383 0.75130 0.45216 0.90344 0.78286 0.89685 -0.09871 0.18845 -0.19309 1.17441 0.81375 0.75184 0.45994 0.88389 0.77185 0.90540 -0.15491 0.17669 -0.01561 1.17422 0.81388 0.74117 0.48663 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-0.289719 -0.310507 -0.439589 -0.444639 -0.029394 -0.641284 -0.607197 0.328514 0.232745 0.148663 -0.553066 0.066746 -0.390743 0.328362 -0.369025 -0.900552 0.574205 0.151490 -0.541236 -0.634034 0.322938 0.261893 0.021087 -0.527344 -0.520435 -0.524317 0.226013 0.248375 0.266570 0.286274 0.296512 0.233831 0.230922 0.337077 0.329529 0.259962 0.250602 0.395926 0.346142 0.381343 0.340404 0.219213 0.237141 0.262254 0.214232 0.235564 0.268960 0.234645 0.236198 0.252283 1.00000 -7.86727397e+00 6.49725161e-01 -2.72893301e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -19.9966 1.6514 -6.9363 21.2298 32.3193 -151.2673 -127.2235 -2.1268 32.9683 -9.7559 114.3765 -69.2101 -45.1663 -2.1268 32.9683 -9.7559 -928.0021 -4.9595 -28.2194 15.8259 -44.2100 -252.6429 -102.3320 -5.9376 -13.1622 47.5986 -7992.4966 -1464.0913 -1244.8746 289.0695 1621.5596 14.7403 -67.5448 319.0784 -135.3358 -3320.5725 -2787.9661 -467.4027 -192.3474 17.5744 -196.3105 0 -1236.0316884 7.971E-9 1.156E-5 85.0361173,-51.4560424,-33.5800749,-1.5812259,24.511145,-7.2532515 C01 [X(C19H24N5O3)] -7.9565504 0.5120842 -2.5813914 @ -0.000021891 -0.000005488 0.000019085 -0.000008915 -0.000008244 0.000026490 -0.000023837 0.000013444 -0.000013051 -0.000006698 0.000000303 -0.000005780 0.000039149 -0.000015843 -0.000012288 -0.000011356 -0.000000249 0.000009975 0.000004166 -0.000023889 -0.000014058 -0.000006974 0.000000281 -0.000002367 0.000004113 0.000009711 0.000006215 -0.000017838 -0.000003498 -0.000010946 0.000033163 -0.000008021 0.000004277 -0.000003359 -0.000004306 -0.000018743 0.000004999 0.000003482 0.000008264 0.000005239 0.000011855 -0.000008038 -0.000048489 0.000015370 0.000006776 -0.000015560 0.000001716 -0.000005178 0.000015442 0.000000304 0.000005474 0.000002654 0.000015658 -0.000006974 0.000003609 0.000003371 -0.000012468 -0.000004739 -0.000014687 -0.000001498 0.000005727 -0.000000378 -0.000003354 -0.000009408 -0.000002382 0.000010578 -0.000007578 -0.000008896 -0.000014489 0.000017982 0.000011746 0.000006900 0.000027767 0.000002021 -0.000039611 0.000021280 0.000021329 -0.000028221 0.000019036 -0.000019765 0.000022062 0.000004931 -0.000000860 0.000001771 -0.000005783 -0.000003957 0.000002951 -0.000001450 -0.000000088 0.000000177 0.000003247 0.000003321 0.000001567 0.000007608 -0.000005729 0.000018738 -0.000001107 0.000004808 0.000002537 -0.000000600 0.000000258 0.000002319 0.000003166 -0.000005535 0.000009475 -0.000007390 0.000022932 0.000009038 0.000004289 0.000002699 0.000001631 -0.000001137 0.000000282 -0.000002015 -0.000008686 0.000005953 0.000001646 -0.000001367 0.000002968 0.000000298 0.000000926 0.000002757 0.000001491 0.000002706 -0.000003830 -0.000000729 -0.000001798 -0.000003371 0.000008165 -0.000003492 -0.000002787 0.000006227 -0.000006915 -0.000001798 0.000001581 0.000001467 -0.000006946 0.000000370 -0.000002233 -0.000003417 -0.000000691 -0.000002151 -0.000003098 0.000004794 -0.000002203 -0.000002373 -0.000004627 -0.000000925 -0.000000775 0.000001981 0.000001211 0.000003641 0.000002277 346.23499999999973 AuxInfo=1/0/N:17,25,26,27,14,16,21,20,12,10,9,18,13,22,23,11,24,15,19,7,8,4,6,5,1,2,3/E:(2,3)(7,8)(14,15)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:51OOONNN2NNC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s4s9;s6s11;s9;s5s7s11;s13s14;s10;s4;s5s6s8;s18;s18;s1s21;s2s20;s3s22s23;s1;s2;s3;s12;s12;s14;s16;s4;s17;s17;s17;s5;s20;s21;s7;s7;s8;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000005582 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H24N5O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23499999999973 1 1 AuxInfo=1/0/N:17,25,26,27,14,16,21,20,12,10,9,18,13,22,23,11,24,15,19,7,8,4,6,5,1,2,3/E:(2,3)(7,8)(14,15)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:51OOONNN2NNC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s4s9;s6s11;s9;s5s7s11;s13s14;s10;s4;s5s6s8;s18;s18;s1s21;s2s20;s3s22s23;s1;s2;s3;s12;s12;s14;s16;s4;s17;s17;s17;s5;s20;s21;s7;s7;s8;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16911.inp" -scrdir="/scratch/" chk=000005582-Freq.chk nprocshared=8 mem=21GB #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 000005582 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 16 16 16 14 14 14 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000146 0.000039 0.117039 0.024134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.906434e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2342.7282293675 318 744 318 98 98 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 C19H24N5O3(1+) 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 0 346.23499999999973 AuxInfo=1/0/N:17,25,26,27,14,16,21,20,12,10,9,18,13,22,23,11,24,15,19,7,8,4,6,5,1,2,3/E:(2,3)(7,8)(14,15)(25,26)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2/rA:51OOONNN2NNC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s10;s4s9;s6s11;s9;s5s7s11;s13s14;s10;s4;s5s6s8;s18;s18;s1s21;s2s20;s3s22s23;s1;s2;s3;s12;s12;s14;s16;s4;s17;s17;s17;s5;s20;s21;s7;s7;s8;s8;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4811963 0.0603175 0.0595529 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= 22155 NPrTT= 113214 LenC2= 16600 LenP2D= 50531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.73D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 294 295 295 295 296 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1235.63198745993 -1235.56353303474 0.068454425190 -1233.24484518452 2.318687850211 -1235.65012389132 -2.405278706791 -1235.32146169878 0.328662192533 -1235.98843119308 -0.666969494295 -1236.01675094455 -0.028319751470 -1236.02511435670 -0.008363412156 -1236.02818567649 -0.003071319791 -1236.02967743257 -0.001491756072 -1236.03072860860 -0.001051176036 -1236.03162025456 -0.000891645957 -1236.03164719218 -0.000026937621 -1236.03166923576 -0.000022043583 -1236.03174854090 -0.000079305134 -1236.03172388883 0.000024652070 -1236.03174940639 -0.000025517566 -1236.03175043692 -0.000001030531 -1236.03175051333 -0.000000076403 -1236.03175053948 -0.000000026153 -1236.03175054122 -0.000000001739 -1236.03175054155 -0.000000000327 -1236.03175054158 -0.000000000029 -1236.03175054159 -0.000000000018 -1236.03175054 24 1.230157070721e+03 -7.546976999725e+03 2.738059949094e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893005. IVT= 327004 IEndB= 327004 NGot= 2818572288 MDV= 1531910004 LenX= 1531910004 LenY= 1531808439 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= 50721 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= 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= 2818571456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302581193. 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= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 3.50D+04 1.85D+02. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 2.08D+03 6.10D+00. 153 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 6.98D+00 1.97D-01. 153 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.68D-03 3.66D-03. 100 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 1.85D-07 4.65D-05. 8 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.03D-11 4.38D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 6.40D-15 4.47D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 723 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 421.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 845.836 -14.798 202.453 -6.441 14.504 215.913 2317.261 -48.907 387.780 -75.377 50.967 457.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5226.500S 2017-04-14T03:17:00.000+02:00 -18.84106 -18.84079 -18.84066 -14.22580 -14.19393 -14.16591 -14.12944 -14.10138 -10.17987 -10.17030 -10.08730 -10.07211 -10.06321 -10.04143 -10.03783 -10.03484 -10.02849 -10.02631 -10.02625 -10.02332 -10.02110 -10.01582 -9.99499 -9.99380 -9.99018 -9.96628 -9.96586 -1.10438 -1.03770 -1.02681 -1.01340 -0.99928 -0.97795 -0.97515 -0.94558 -0.90838 -0.84933 -0.83920 -0.82850 -0.78842 -0.76606 -0.75446 -0.74914 -0.73585 -0.71778 -0.69915 -0.69437 -0.68117 -0.67515 -0.66700 -0.66323 -0.64013 -0.63183 -0.61322 -0.60403 -0.59895 -0.59043 -0.57335 -0.56832 -0.55800 -0.54542 -0.53841 -0.51990 -0.51337 -0.51149 -0.49945 -0.49789 -0.49099 -0.48998 -0.48340 -0.47637 -0.47113 -0.46507 -0.46069 -0.45787 -0.45373 -0.44567 -0.43668 -0.43624 -0.43142 -0.42588 -0.42320 -0.40862 -0.40345 -0.39938 -0.38660 -0.36518 -0.36394 -0.35937 -0.35727 -0.35687 -0.32297 -0.32050 -0.31539 -0.28136 -0.27908 -0.25562 -0.24066 -0.22874 -0.18494 -0.14918 -0.12470 -0.10512 -0.09622 -0.09078 -0.08893 -0.06725 -0.04963 -0.03675 -0.03350 -0.02172 -0.01757 -0.01295 -0.00345 -0.00232 0.00446 0.00695 0.01198 0.01962 0.02726 0.02870 0.03557 0.04340 0.04937 0.05509 0.05666 0.05941 0.06361 0.06548 0.06974 0.08092 0.08606 0.08939 0.09085 0.10101 0.10310 0.10683 0.10951 0.11430 0.11800 0.11974 0.12225 0.12796 0.12913 0.13089 0.13828 0.14737 0.14812 0.15211 0.15589 0.16038 0.17081 0.17351 0.17595 0.17996 0.18177 0.18570 0.18991 0.19385 0.19999 0.20295 0.20868 0.21882 0.22005 0.22432 0.22608 0.23208 0.24169 0.24461 0.25110 0.25461 0.25529 0.25773 0.25951 0.26657 0.27123 0.27230 0.27915 0.28432 0.28972 0.29558 0.29907 0.30140 0.30867 0.31350 0.31718 0.32432 0.32685 0.33501 0.33670 0.34146 0.35289 0.36199 0.36413 0.36503 0.37630 0.37716 0.38996 0.39587 0.40319 0.40855 0.41665 0.42735 0.43684 0.44328 0.44992 0.46283 0.47344 0.48615 0.49796 0.50499 0.51076 0.51726 0.53239 0.54142 0.55133 0.55812 0.57471 0.57625 0.58600 0.59764 0.61498 0.62468 0.64782 0.65735 0.66506 0.67304 0.68463 0.70468 0.71020 0.71650 0.72964 0.73854 0.76101 0.76263 0.78430 0.78866 0.79142 0.79850 0.80241 0.82086 0.82508 0.83300 0.84651 0.85419 0.85855 0.86501 0.87396 0.88100 0.89643 0.90649 0.91305 0.93481 0.94272 0.95014 0.96490 0.97275 0.98375 0.99689 1.01752 1.02208 1.02369 1.03183 1.03551 1.04565 1.05563 1.05817 1.06724 1.07511 1.08842 1.09451 1.10136 1.11613 1.12215 1.12702 1.13444 1.14936 1.16225 1.17500 1.20306 1.23329 1.26790 1.30146 1.31645 1.35272 1.35485 1.38873 1.49000 1.65354 1.69827 1.72341 22.16698 22.22171 22.29099 22.38321 22.46071 22.46217 22.47317 22.48012 22.48230 22.49768 22.51429 22.51850 22.54155 22.56872 22.59877 22.60178 22.64301 22.67554 22.72503 31.26168 31.31400 31.35559 31.42354 31.46587 41.48198 41.50272 41.51849 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 O O O N N N N N C 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 -0.303482 -0.289611 -0.310379 -0.439730 -0.444566 -0.029268 -0.641301 -0.607084 0.328467 0.232862 0.148675 -0.553025 0.066537 -0.390661 0.328369 -0.369025 -0.900442 0.574552 0.151287 -0.541056 -0.634170 0.322628 0.261651 0.020953 -0.527317 -0.520467 -0.524476 0.226012 0.248356 0.266539 0.286267 0.296504 0.233810 0.230891 0.337014 0.329533 0.260032 0.250660 0.395898 0.346151 0.381340 0.340407 0.219227 0.237136 0.262244 0.214233 0.235568 0.269000 0.234701 0.236232 0.252320 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N N N N C C C C C C C C C C C C C C C C C C C -0.303482 -0.289611 -0.310379 -0.143226 -0.115033 -0.029268 0.100748 0.114664 0.328467 0.232862 0.148675 -0.078656 0.066537 -0.124122 0.328369 -0.082759 -0.098727 0.574552 0.151287 -0.281024 -0.383509 0.322628 0.261651 0.020953 0.191290 0.198335 0.198777 1.00000 -7.92060021e+00 1.42053744e+00 2.34058735e+00 8.45836339e+02 -1.47980641e+01 2.02453432e+02 -6.44050417e+00 1.45035378e+01 2.15912513e+02 -0.0011 -0.0005 0.0006 1.9404 3.3762 9.4084 16.1474 21.0468 24.2495 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 16.0925 21.0404 24.2200 53.3979 54.1784 63.0959 76.8151 85.3775 98.4895 111.6989 115.4256 136.2970 153.9204 157.4974 167.7097 174.6205 190.0336 214.2208 220.3466 239.8585 250.6848 262.2197 280.3709 285.9932 306.7086 312.6588 324.1333 334.5054 352.2488 371.8328 381.0074 392.6644 412.3362 421.9639 448.7170 460.8429 471.1843 498.0605 509.4211 514.3255 527.3984 560.7188 571.7617 583.9300 598.7487 601.4455 606.8629 612.4442 634.9360 645.5864 659.6336 672.0730 688.0673 715.2197 740.9959 749.1491 775.2038 791.7126 827.6988 848.1323 855.0975 868.5225 871.0510 909.0241 932.7542 944.6649 971.2484 992.2234 997.9938 1010.8632 1037.5700 1041.7299 1053.7986 1086.0883 1088.7156 1092.8431 1110.9314 1112.7974 1114.0535 1143.6587 1150.1073 1156.6612 1158.9389 1163.5520 1187.1539 1198.5183 1201.8974 1219.0071 1254.9245 1301.0395 1321.3527 1330.1701 1354.2217 1357.7078 1364.0637 1371.6460 1377.5203 1399.2286 1399.8958 1420.6816 1428.8685 1435.2751 1437.8808 1454.5338 1457.1381 1460.3788 1464.3167 1474.5015 1479.6525 1484.0686 1487.6159 1488.2678 1496.9716 1510.6138 1528.7686 1549.0586 1572.4056 1586.6357 1600.2876 1611.4962 1625.0078 1655.5111 1676.2612 2928.7542 2948.7721 2979.0053 2980.1030 2982.9646 2992.8322 3031.3627 3080.2617 3082.6817 3093.7814 3115.2745 3125.9033 3131.3865 3137.8750 3147.1512 3149.2181 3172.7381 3188.3641 3500.9716 3522.3058 3538.9312 3544.0635 3658.9110 3686.7946 4.8669 4.6620 5.3401 3.0131 2.7041 3.2101 2.7434 4.0676 2.7785 2.4620 5.0747 1.9638 1.1949 3.3605 1.1089 3.0214 4.0851 3.3524 4.3496 3.9895 5.1545 2.9728 1.4956 3.1766 2.5732 1.5564 4.6743 2.2331 3.4855 4.8210 2.9453 1.9748 1.5711 3.9730 3.4557 2.1173 3.1146 3.9885 4.6201 3.7468 6.3153 3.8218 3.1289 1.5015 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