Gaussian 09 GINC-KIMIK2076 CBGUSER 000092493 EM64L-G09RevD.01 19-Jun-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 247.6122999999999 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,1,3,2/CRV:15.3,17.1/rA:47ClOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7670.inp" -scrdir="/scratch/" chk=000092493.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 000092493 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 16 18 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 46 47 1.7441 1.4222 1.3755 1.2276 1.5326 1.5308 1.097 1.097 1.5329 1.0975 1.0975 1.5305 1.0965 1.0965 1.5304 1.0968 1.0969 1.5326 1.0972 1.0972 1.5326 1.0967 1.097 1.5317 1.097 1.097 1.5326 1.0975 1.0975 1.5297 1.0967 1.097 1.5293 1.097 1.097 1.5227 1.0977 1.0975 1.521 1.0961 1.096 1.0962 1.0961 1.0947 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 2 2 2 14 14 43 15 15 15 45 45 46 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 14 43 44 43 44 44 45 46 47 46 47 47 2 3 3 116.4287 113.4753 108.804 108.9143 109.4037 109.2639 106.7601 115.7556 108.4161 108.734 108.5594 108.6429 106.3334 111.2732 109.5797 109.5715 109.5395 109.6018 107.1848 113.3755 109.1729 108.7749 109.3733 109.16 106.7711 113.4151 109.0997 109.3903 108.9775 108.9789 106.7644 113.2928 109.4541 109.085 109.2336 108.7801 106.7871 113.3615 109.2538 108.9344 108.9634 109.3267 106.792 115.6897 108.7609 108.4888 108.3591 108.807 106.3423 113.2738 109.3564 108.9345 109.2952 108.982 106.7931 113.5152 108.8822 108.838 109.4272 109.2226 106.7318 113.8143 109.7021 109.5937 108.7749 109.19 105.4236 111.4209 109.7551 109.7797 109.2561 109.2802 107.253 108.6914 109.5729 109.5023 109.9498 109.8996 109.2111 111.0018 111.0041 110.2414 108.3183 108.0881 108.0816 112.7856 124.3463 122.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 18 18 18 3 16 16 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 42 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 43 44 1 1 3 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 47 179.9989 -59.8308 59.9319 179.9785 179.9846 0.0061 178.8794 56.6632 -58.5452 -59.0811 178.7027 63.4943 56.939 -65.2772 179.5144 179.0206 57.7271 -59.613 57.3152 -63.9784 178.6816 -59.2338 179.4726 62.1326 -177.5897 60.2091 -55.9498 -55.4497 -177.6509 66.1902 59.7867 -62.4145 -178.5734 179.4699 -58.8632 57.5903 -59.2131 62.4538 178.9074 58.1212 179.7881 -63.7584 176.792 -61.0381 55.4702 -61.1184 61.0516 177.5599 55.3677 177.5377 -65.954 176.9415 55.2176 -61.0998 55.2063 -66.5176 177.165 -60.9498 177.3263 61.0089 -176.1415 -53.9651 61.3067 61.5658 -176.2579 -60.9861 -54.6485 67.5279 -177.2003 177.1376 -60.6975 55.6783 -60.9762 61.1887 177.5645 55.398 177.5629 -66.0613 -177.8192 60.0273 -55.9602 59.7909 -62.3626 -178.3501 -55.4362 -177.5896 66.4228 -176.4803 -54.3583 60.9394 61.3207 -176.5573 -61.2596 -55.0477 67.0743 -177.628 -179.7007 -58.5487 59.1002 -57.8502 63.3019 -179.0493 58.6546 179.8067 -62.5445 -178.9753 61.0884 -59.1553 58.3923 -61.544 178.2123 -56.1736 -176.1099 63.6464 -60.2607 60.2712 -179.998 178.2965 -61.1716 58.5591 61.2292 -178.2388 -58.5081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 282 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 70589 LenC2= 9752 LenP2D= 30037. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.07D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00302 0.00332 0.00335 0.00337 0.00343 0.00351 0.00361 0.00365 0.00370 0.00377 0.00438 0.00458 0.00489 0.01385 0.02016 0.03428 0.03430 0.03438 0.03442 0.03447 0.03450 0.03457 0.03460 0.03538 0.03544 0.03602 0.03710 0.04524 0.04714 0.04788 0.04798 0.04799 0.04800 0.04801 0.04802 0.04805 0.04809 0.04838 0.04846 0.04884 0.04963 0.05533 0.05582 0.05618 0.08144 0.08301 0.08415 0.08417 0.08421 0.08445 0.08450 0.08452 0.08454 0.08458 0.08463 0.08472 0.11015 0.12045 0.12180 0.12267 0.12270 0.12273 0.12287 0.12293 0.12294 0.12298 0.12298 0.12314 0.12340 0.13538 0.14692 0.15997 0.16001 0.16114 0.19677 0.21904 0.21906 0.21907 0.21909 0.21910 0.21910 0.21911 0.21921 0.21941 0.21987 0.22017 0.22733 0.24529 0.25735 0.26541 0.29136 0.29167 0.29184 0.29191 0.29268 0.29276 0.29351 0.29367 0.29393 0.29515 0.29805 0.30102 0.31191 0.33592 0.33949 0.33956 0.33961 0.33963 0.33966 0.33999 0.34005 0.34010 0.34013 0.34015 0.34016 0.34018 0.34020 0.34022 0.34030 0.34041 0.34045 0.34050 0.34063 0.34085 0.34106 0.34115 0.34121 0.34126 0.34268 0.34277 0.34284 0.34525 0.37245 0.47970 0.90520 RFO step: Lambda=-1.73851165D-08. 1 2 0.00130334 0.00000054 0.00000014 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.50791 2.86428 2.57813 2.32957 2.92031 2.92019 2.09801 2.09801 2.92031 2.09807 2.09808 2.92033 2.09791 2.09788 2.92034 2.09809 2.09811 2.91976 2.09781 2.09781 2.92058 2.09812 2.09811 2.92069 2.09709 2.09706 2.92049 2.09822 2.09820 2.92574 2.09701 2.09702 2.92146 2.09822 2.09822 2.88102 2.09066 2.09070 2.91801 2.09627 2.09625 2.08828 2.08830 2.09100 2.09101 2.08939 2.00987 1.97711 1.90681 1.90686 1.90739 1.90761 1.85402 1.97896 1.90704 1.90683 1.90662 1.90658 1.85364 1.97808 1.90658 1.90660 1.90714 1.90732 1.85402 1.97781 1.90709 1.90731 1.90686 1.90693 1.85374 1.97466 1.90675 1.90683 1.90839 1.90860 1.85478 1.97903 1.90685 1.90701 1.90662 1.90665 1.85347 1.97485 1.90754 1.90758 1.90719 1.90738 1.85550 1.97840 1.90713 1.90695 1.90682 1.90678 1.85362 1.96153 1.90546 1.90550 1.91505 1.91546 1.85791 1.97869 1.90813 1.90804 1.90562 1.90572 1.85345 1.94285 1.91747 1.91723 1.90791 1.90749 1.86939 1.97173 1.90476 1.90480 1.91234 1.91235 1.85413 1.85952 1.87988 1.87976 1.96807 1.96773 1.90432 1.93647 1.93642 1.94757 1.87758 1.88151 1.88151 1.87889 2.15007 2.25423 3.14148 -1.02578 1.02601 -3.14132 -3.14092 0.00040 -3.14097 1.01107 -1.01003 -1.01026 -3.14141 1.12068 1.01118 -1.11997 -3.14107 3.14099 1.01010 -1.01106 1.01060 -1.12029 -3.14145 -1.01158 3.14071 1.11955 3.14088 1.01017 -1.01134 -1.01092 3.14155 1.12004 1.00980 -1.12091 3.14077 -3.14056 -1.01028 1.01201 -1.00999 1.12029 -3.14060 1.01189 -3.14101 -1.11872 -3.14129 -1.01022 1.01067 -1.01046 1.12062 3.14151 1.01072 -3.14140 -1.12050 3.14156 1.01211 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0.00029 0.00024 0.00025 0.00023 0.00019 0.00020 0.00024 0.00020 0.00021 -0.00018 -0.00013 -0.00014 -0.00012 -0.00007 -0.00008 -0.00015 -0.00009 -0.00010 -0.00008 -0.00005 -0.00006 -0.00005 -0.00001 -0.00002 -0.00006 -0.00003 -0.00003 0.00026 0.00022 0.00023 0.00020 0.00016 0.00017 0.00021 0.00017 0.00018 0.00020 0.00018 0.00018 0.00017 0.00014 0.00015 0.00018 0.00015 0.00016 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00009 0.00007 0.00011 0.00007 0.00005 0.00010 0.00008 0.00006 0.00011 0.00009 0.00010 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00009 0.00002 0.00016 0.00009 0.00002 0.00016 0.00008 0.00001 0.00015 0.00003 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00009 0.00005 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 -0.00008 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00010 -0.00005 -0.00004 0.00008 0.00011 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00005 -0.00026 -0.00026 -0.00032 -0.00003 -0.00002 0.00001 -0.00010 -0.00007 -0.00008 -0.00010 -0.00007 -0.00007 -0.00007 -0.00003 -0.00004 0.00011 0.00010 0.00010 0.00009 0.00009 0.00009 0.00010 0.00009 0.00009 0.00001 -0.00002 -0.00004 -0.00003 -0.00005 -0.00008 -0.00003 -0.00005 -0.00008 -0.00012 -0.00013 -0.00012 -0.00012 -0.00014 -0.00012 -0.00011 -0.00012 -0.00011 -0.00012 -0.00008 -0.00009 -0.00007 -0.00004 -0.00004 -0.00007 -0.00004 -0.00004 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00012 0.00011 0.00007 0.00008 0.00009 0.00005 0.00007 0.00007 0.00003 0.00005 -0.00003 -0.00006 -0.00005 -0.00003 -0.00005 -0.00004 -0.00003 -0.00005 -0.00004 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00004 0.00002 0.00004 0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 -0.00007 -0.00007 -0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 -0.00018 -0.00009 -0.00022 -0.00016 -0.00007 -0.00021 -0.00019 -0.00010 -0.00023 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00012 -0.00006 -0.00001 0.00006 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00004 0.00003 0.00002 0.00000 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00005 0.00000 0.00003 -0.00005 0.00000 -0.00004 -0.00004 0.00006 -0.00002 0.00004 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00004 -0.00001 -0.00002 0.00006 -0.00002 0.00003 -0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00005 -0.00002 0.00005 -0.00001 0.00003 0.00000 -0.00005 0.00001 -0.00001 0.00002 0.00004 -0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00005 0.00008 -0.00008 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00004 -0.00001 -0.00023 -0.00021 -0.00030 -0.00019 -0.00011 0.00008 -0.00028 -0.00019 -0.00021 -0.00022 -0.00014 -0.00015 -0.00019 -0.00011 -0.00013 0.00041 0.00034 0.00035 0.00033 0.00026 0.00028 0.00035 0.00028 0.00029 0.00029 0.00023 0.00022 0.00020 0.00014 0.00012 0.00021 0.00015 0.00013 -0.00030 -0.00026 -0.00025 -0.00025 -0.00020 -0.00020 -0.00025 -0.00021 -0.00021 -0.00020 -0.00013 -0.00015 -0.00012 -0.00005 -0.00007 -0.00013 -0.00006 -0.00008 0.00017 0.00014 0.00013 0.00012 0.00009 0.00009 0.00010 0.00007 0.00006 0.00031 0.00025 0.00027 0.00026 0.00019 0.00021 0.00025 0.00018 0.00020 -0.00008 -0.00008 -0.00009 -0.00005 -0.00004 -0.00006 -0.00005 -0.00005 -0.00006 -0.00007 -0.00002 -0.00003 0.00000 0.00005 0.00004 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00005 0.00003 0.00001 0.00005 0.00001 -0.00001 0.00004 0.00016 0.00016 0.00014 0.00013 0.00013 0.00011 0.00012 0.00012 0.00010 -0.00008 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00010 -0.00009 -0.00008 -0.00002 -0.00004 -0.00003 -0.00002 -0.00004 -0.00003 0.00000 -0.00002 -0.00002 3.50779 2.86423 2.57811 2.32963 2.92030 2.92022 2.09803 2.09804 2.92032 2.09809 2.09810 2.92034 2.09793 2.09791 2.92038 2.09812 2.09813 2.91976 2.09783 2.09784 2.92059 2.09815 2.09813 2.92071 2.09711 2.09708 2.92048 2.09824 2.09823 2.92570 2.09704 2.09705 2.92149 2.09824 2.09824 2.88106 2.09068 2.09072 2.91804 2.09629 2.09627 2.08832 2.08833 2.09102 2.09103 2.08941 2.00987 1.97708 1.90686 1.90686 1.90742 1.90756 1.85401 1.97892 1.90700 1.90689 1.90659 1.90661 1.85364 1.97810 1.90659 1.90657 1.90718 1.90729 1.85401 1.97779 1.90715 1.90728 1.90689 1.90690 1.85373 1.97463 1.90678 1.90679 1.90842 1.90860 1.85478 1.97902 1.90687 1.90698 1.90667 1.90663 1.85347 1.97483 1.90756 1.90758 1.90721 1.90736 1.85550 1.97835 1.90711 1.90700 1.90680 1.90681 1.85363 1.96148 1.90547 1.90549 1.91508 1.91550 1.85789 1.97866 1.90813 1.90807 1.90561 1.90575 1.85344 1.94281 1.91748 1.91723 1.90790 1.90749 1.86942 1.97174 1.90476 1.90480 1.91234 1.91236 1.85412 1.85946 1.87988 1.87978 1.96811 1.96780 1.90424 1.93646 1.93640 1.94757 1.87758 1.88153 1.88152 1.87886 2.15011 2.25421 3.14125 -1.02599 1.02571 -3.14151 -3.14103 0.00048 -3.14125 1.01087 -1.01024 -1.01048 -3.14154 1.12053 1.01098 -1.12008 -3.14119 3.14139 1.01043 -1.01071 1.01093 -1.12003 -3.14117 -1.01124 3.14099 1.11984 3.14118 1.01040 -1.01112 -1.01072 -3.14149 1.12017 1.01001 -1.12076 3.14090 -3.14086 -1.01054 1.01176 -1.01023 1.12009 -3.14079 1.01164 -3.14122 -1.11892 -3.14150 -1.01036 1.01052 -1.01058 1.12056 3.14144 1.01059 -3.14146 -1.12058 -3.14146 1.01225 -1.01178 1.01232 -1.11716 -3.14119 -1.01191 -3.14139 1.11777 3.14088 -1.01128 1.00993 1.00963 3.14065 -1.12132 -1.01094 1.12008 3.14129 -3.14001 -1.01098 1.01358 -1.01034 1.11869 -3.13993 1.01337 -3.14078 -1.11622 3.14113 1.01069 -1.01147 1.00994 -1.12050 3.14052 -1.01100 -3.14144 1.11958 -3.14145 -1.02560 1.02657 1.01818 3.13403 -1.09700 -1.01755 1.09830 -3.13273 3.14099 -1.01026 1.00901 -1.01034 1.12158 3.14086 1.00912 3.14105 -1.12286 -3.13808 1.08646 -1.07972 1.02367 -1.03498 3.08203 -1.01722 -3.07588 1.04113 -1.04425 1.04189 3.14039 3.11127 -1.08578 1.01272 1.08349 -3.11356 -1.01505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000006 0.005997 0.001303 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.045601e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 16 18 18 5 6 19 20 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 43 44 45 46 47 1.8563 1.5157 1.3643 1.2328 1.5454 1.5453 1.1102 1.1102 1.5454 1.1103 1.1103 1.5454 1.1102 1.1102 1.5454 1.1103 1.1103 1.5451 1.1101 1.1101 1.5455 1.1103 1.1103 1.5456 1.1097 1.1097 1.5455 1.1103 1.1103 1.5482 1.1097 1.1097 1.546 1.1103 1.1103 1.5246 1.1063 1.1064 1.5441 1.1093 1.1093 1.1051 1.1051 1.1065 1.1065 1.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 5 5 5 6 6 19 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 12 12 31 9 9 9 13 13 33 10 10 10 14 14 35 11 11 11 15 15 37 12 12 12 16 16 39 13 13 13 17 17 41 2 2 2 14 14 43 15 15 15 45 45 46 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 12 31 32 31 32 32 13 33 34 33 34 34 14 35 36 35 36 36 15 37 38 37 38 38 16 39 40 39 40 40 17 41 42 41 42 42 14 43 44 43 44 44 45 46 47 46 47 47 2 3 3 115.157 113.2801 109.252 109.2552 109.2855 109.298 106.2274 113.386 109.2652 109.2532 109.2411 109.2387 106.2058 113.3359 109.2389 109.2399 109.2712 109.2815 106.2273 113.32 109.2682 109.2807 109.255 109.2593 106.2114 113.1398 109.2485 109.2532 109.3425 109.3547 106.2709 113.3903 109.2546 109.2636 109.2415 109.243 106.1961 113.1504 109.2939 109.2964 109.274 109.2847 106.3125 113.3538 109.2704 109.2602 109.2525 109.2502 106.2049 112.3873 109.1746 109.177 109.7245 109.748 106.4503 113.3706 109.3278 109.3229 109.1843 109.1896 106.195 111.3173 109.8627 109.8492 109.3149 109.2912 107.108 112.972 109.1348 109.1368 109.569 109.5696 106.2338 106.5427 107.7092 107.7025 112.762 112.7425 109.1092 110.9516 110.9487 111.5874 107.5773 107.8025 107.8025 107.6525 123.1898 129.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 18 18 18 3 16 16 6 6 6 19 19 19 20 20 20 5 5 5 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 12 12 12 39 39 39 40 40 40 13 13 13 41 41 41 42 42 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 14 43 44 1 1 3 7 21 22 7 21 22 7 21 22 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 12 31 32 12 31 32 12 31 32 13 33 34 13 33 34 13 33 34 14 35 36 14 35 36 14 35 36 15 37 38 15 37 38 15 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 2 43 44 2 43 44 2 43 44 45 46 47 45 46 47 45 46 179.9934 -58.7727 58.7861 -179.9844 -179.9612 0.0232 -179.9645 57.9298 -57.8706 -57.8836 -179.9894 64.2103 57.9362 -64.1695 -179.9698 179.9653 57.8742 -57.9298 57.9031 -64.1879 -179.9919 -57.9593 179.9496 64.1456 179.9593 57.8786 -57.9454 -57.9215 -180.0022 64.1738 57.8573 -64.2234 179.9526 -179.941 -57.885 57.984 -57.8679 64.1881 -179.943 57.9772 -179.9668 -64.0978 -179.9828 -57.8814 57.9072 -57.8948 64.2066 179.9952 57.9099 -179.9887 -64.2001 -180.0021 57.9898 -57.9784 57.9945 -64.0136 -179.9818 -57.9839 -179.992 64.0398 179.9415 -57.9563 57.8497 57.8328 179.935 -64.259 -57.937 64.1651 179.9711 -179.9049 -57.9207 58.0793 -57.8856 64.0986 -179.9014 58.0649 -179.9509 -63.9509 179.9775 57.9097 -57.9515 57.8653 -64.2024 179.9363 -57.9251 -179.9929 64.1459 -179.9934 -58.7627 58.8149 58.3353 179.566 -62.8564 -58.3023 62.9283 -179.494 179.9565 -57.8931 57.8039 -57.8958 64.2546 179.9516 57.8113 179.9617 -64.3413 -179.7938 62.2532 -61.86 58.656 -59.2969 176.5899 -58.2766 -176.2295 59.6573 -59.8298 59.6981 179.9332 178.2636 -62.2085 58.0265 62.0799 -178.3923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.6122999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,1,3,2/CRV:15.3,17.1/rA:47ClOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.606163 0.000000 2.639068 2.287308 0.000000 11.398845 8.807093 10.201276 0.000000 12.630789 10.070530 11.595853 1.532572 0.000000 10.070002 7.509953 9.087834 1.530795 2.561490 0.000000 13.980653 11.395276 12.786492 2.596207 1.532911 3.954925 0.000000 8.893521 6.293921 7.692314 2.527044 3.910382 1.530529 5.123250 0.000000 15.185337 12.629038 14.134101 3.953188 2.560014 5.119786 1.530442 6.442211 0.000000 7.516472 4.949696 6.594256 3.909983 5.121014 2.560420 6.471365 1.532614 7.679836 0.000000 16.520272 13.941608 15.337238 5.152684 3.930691 6.466265 2.558575 7.678999 1.532644 9.007156 0.000000 6.385274 3.779285 5.161199 5.087056 6.441777 3.930194 7.683091 2.560595 8.989868 1.531681 10.239448 0.000000 17.768365 15.214369 16.699573 6.505022 5.151872 7.708795 3.950917 9.013956 2.595051 10.267387 1.532582 11.568301 0.000000 4.974230 2.393536 4.183685 6.425827 7.677525 5.117292 9.008644 3.928381 10.236513 2.556877 11.552857 1.529705 12.823233 0.000000 19.071566 16.496461 17.884779 7.711383 6.466446 9.014188 5.118388 10.236804 3.952879 11.560334 2.560871 12.797066 1.529346 14.107920 0.000000 3.937863 1.422170 2.685685 7.642183 8.984465 6.448468 10.238258 5.115417 11.537370 3.923512 12.793340 2.557237 14.116706 1.522662 15.349413 0.000000 20.282884 17.730459 19.200810 9.007681 7.671734 10.227611 6.432823 11.522916 5.115057 12.785202 3.902503 14.079787 2.520203 15.340300 1.521000 16.628455 0.000000 1.744088 1.375515 1.227581 10.007376 11.322212 8.770383 12.603145 7.480976 13.879610 6.216894 15.156361 4.926369 16.461969 3.676027 17.712183 2.378228 18.975708 0.000000 11.526169 8.927439 10.183379 1.096952 2.153105 2.159254 2.832866 2.741528 4.262111 4.182447 5.312468 5.173388 6.733651 6.585426 7.840029 7.702382 9.195474 10.072920 0.000000 11.510803 8.921960 10.187034 1.097035 2.154589 2.157525 2.818549 2.754702 4.229296 4.185107 5.251609 5.208669 6.645437 6.590693 7.754068 7.709305 9.091500 10.068254 1.760915 0.000000 12.635793 10.120685 11.746499 2.148525 1.097543 2.764856 2.150678 4.188599 2.756010 5.228309 4.174710 6.626125 5.214303 7.752185 6.599813 9.110789 7.694267 11.401689 3.051317 2.500456 0.000000 12.668900 10.143716 11.757773 2.152601 1.097492 2.784420 2.151720 4.193015 2.790971 5.244502 4.231212 6.613629 5.309305 7.765907 6.680863 9.120897 7.799343 11.422762 2.491329 3.055332 1.756869 0.000000 10.115821 7.607019 9.295872 2.161139 2.790387 1.096461 4.239301 2.160391 5.241486 2.799915 6.657184 4.209480 7.816607 5.248706 9.172345 6.638791 10.325125 8.900002 2.513871 3.063933 3.082640 2.563540 0.000000 10.086203 7.587377 9.282273 2.161060 2.804869 1.096495 4.237987 2.161213 5.228818 2.792435 6.619329 4.236295 7.754560 5.242377 9.110285 6.630879 10.246326 8.879871 3.065004 2.499482 2.558312 3.132627 1.764924 0.000000 14.127232 11.530780 12.817015 2.847181 2.158031 4.268641 1.096791 5.270555 2.158434 6.677346 2.810134 7.781905 4.263275 9.163956 5.257393 10.326252 6.641156 12.698784 2.643382 3.167859 3.055863 2.488413 4.455397 4.790046 0.000000 14.063329 11.475169 12.764136 2.809064 2.153023 4.230284 1.096947 5.229375 2.155816 6.632921 2.762254 7.754001 4.190294 9.118063 5.192888 10.278339 6.561581 12.641720 3.136556 2.586177 2.507048 3.053309 4.757198 4.417163 1.760842 0.000000 9.077545 6.484615 7.697120 2.749172 4.178118 2.155269 5.233861 1.097150 6.619043 2.155525 7.771487 2.760887 9.162431 4.208321 10.317517 5.232815 11.652027 7.593550 2.506414 3.084128 4.702792 4.356096 2.498478 3.062587 5.149614 5.404845 0.000000 9.052419 6.468850 7.683209 2.743509 4.186180 2.159008 5.227188 1.097166 6.606092 2.155554 7.733716 2.805494 9.106009 4.208468 10.256983 5.227421 11.578358 7.575508 3.048599 2.514540 4.379234 4.713929 3.064587 2.512422 5.433383 5.100565 1.761229 0.000000 15.252556 12.722285 14.300405 4.259349 2.812378 5.267153 2.159372 6.648740 1.096661 7.796431 2.158480 9.146550 2.857011 10.337343 4.256361 11.677554 5.266719 13.996167 4.465892 4.775524 3.106771 2.596077 5.157658 5.445003 2.491890 3.061393 6.761734 6.981816 0.000000 15.139664 12.620464 14.209700 4.199368 2.763608 5.185799 2.154886 6.573929 1.096992 7.707505 2.152889 9.077754 2.798148 10.245590 4.237805 11.588572 5.218879 13.895576 4.751165 4.387071 2.504898 3.088874 5.364404 5.061640 3.060145 2.516283 6.923023 6.690767 1.760956 0.000000 7.573439 5.092594 6.889818 4.192555 5.226984 2.765601 6.644165 2.158992 7.750940 1.097037 9.139439 2.154441 10.338549 2.801687 11.678095 4.234303 12.853770 6.401436 4.386668 4.712360 5.379041 5.118611 2.555469 3.077546 6.803070 6.976059 2.521990 3.060008 7.712665 7.809989 0.000000 7.508568 5.032993 6.817425 4.210591 5.272072 2.806158 6.668154 2.154826 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7.647067 3.135012 2.583874 4.445633 4.786643 3.095420 2.535004 5.463743 5.168330 1.776309 0.000000 15.275878 12.787502 14.477481 4.252747 2.810289 5.280311 2.180029 6.688734 1.110275 7.819617 2.179972 9.201203 2.810520 10.368684 4.253815 11.699933 5.275287 14.048116 4.445372 4.787635 3.133272 2.580777 5.160460 5.458595 2.535518 3.095568 6.812655 7.041903 0.000000 15.280960 12.791235 14.480577 4.253455 2.810633 5.281311 2.180146 6.690058 1.110275 7.821370 2.179991 9.203092 2.811359 10.371233 4.254148 11.702463 5.276360 14.051904 4.787599 4.446803 2.581739 3.132866 5.458347 5.162622 3.095602 2.535678 7.041557 6.815519 1.775694 0.000000 7.563773 5.112406 6.983607 4.250155 5.277545 2.807853 6.686406 2.179865 7.819848 1.109731 9.202622 2.180040 10.382168 2.794627 11.747929 4.208441 12.945765 6.399033 4.443312 4.786266 5.456495 5.157686 2.578004 3.131783 6.811026 7.040515 2.535468 3.095951 7.738458 7.941431 0.000000 7.568927 5.115892 6.985282 4.250744 5.278269 2.807798 6.687608 2.179887 7.821273 1.109716 9.204374 2.180167 10.384268 2.796213 11.750124 4.209475 12.948342 6.402143 4.785794 4.445258 5.159939 5.455409 3.130184 2.579058 7.040000 6.814100 3.095850 2.535857 7.940952 7.741671 1.776165 0.000000 16.745603 14.168037 15.586093 5.285774 4.254625 6.692555 2.812604 7.829936 2.180388 9.207931 1.110331 10.390545 2.180113 11.745181 2.811569 12.917018 4.250869 15.335532 5.464712 5.168924 4.446592 4.787831 7.042194 6.815636 3.135866 2.584467 7.951692 7.752792 3.095695 2.535444 9.464096 9.297678 0.000000 16.740097 14.163757 15.582162 5.284233 4.253720 6.690949 2.811605 7.827820 2.180249 9.205569 1.110322 10.387883 2.180076 11.742029 2.811997 12.913734 4.250682 15.331097 5.166354 5.463856 4.787510 4.445705 6.813190 7.041832 2.583182 3.134656 7.748607 7.951496 2.535902 3.095607 9.293634 9.463500 1.775879 0.000000 6.718118 4.151738 5.305378 5.277656 6.684449 4.247515 7.822042 2.805873 9.201625 2.178722 10.385790 1.109692 11.747847 2.188179 12.957431 2.772389 14.301667 5.127263 5.160371 5.458507 7.036111 6.806978 4.439694 4.782246 7.743539 7.946417 2.578117 3.130822 9.289956 9.459971 2.533463 3.094199 10.480991 10.326714 0.000000 6.722045 4.154217 5.306356 5.279530 6.686181 4.248402 7.824504 2.807158 9.204095 2.178757 10.388791 1.109696 11.751014 2.188486 12.960878 2.772496 14.305343 5.129533 5.459872 5.163502 6.809465 7.036372 4.782363 4.440272 7.947424 7.747953 3.132840 2.579633 9.460536 9.293878 3.094141 2.532649 10.332409 10.481532 1.777717 0.000000 17.860548 15.368007 17.032361 6.693064 5.284106 7.826597 4.255415 9.209107 2.812489 10.385886 2.181087 11.750691 1.110328 12.943731 2.179673 14.263308 2.802463 16.624539 7.044586 6.818681 5.165847 5.461073 7.945712 7.746727 4.789309 4.448934 9.467533 9.301912 3.134256 2.584109 10.475238 10.325769 2.536680 3.096300 11.952646 11.822956 0.000000 17.855788 15.364431 17.029047 6.692104 5.283742 7.825590 4.254943 9.207596 2.812739 10.384158 2.181024 11.748643 1.110329 12.941237 2.179743 14.260651 2.801883 16.620788 6.815932 7.045038 5.462487 5.164243 7.743923 7.946876 4.447178 4.789567 9.297857 9.468376 2.583466 3.136047 10.321917 10.475732 3.096286 2.536183 11.817865 11.953746 1.775767 0.000000 5.018680 2.648585 4.678428 6.687698 7.819467 5.277556 9.203475 4.253111 10.381453 2.810115 11.748386 2.187449 12.952105 1.106329 14.307149 2.159643 15.520048 3.938637 7.041221 6.815426 7.738997 7.937928 5.453543 5.158132 9.463647 9.297974 4.789551 4.448872 10.469935 10.320713 3.130532 2.579089 11.823609 11.953276 3.103439 2.543638 12.904796 13.024098 0.000000 5.013752 2.644997 4.677035 6.686165 7.818070 5.276967 9.201343 4.252181 10.379326 2.810327 11.745701 2.187293 12.949281 1.106351 14.304000 2.159355 15.516701 3.935704 6.811153 7.041675 7.939579 7.735251 5.155582 5.455914 9.292752 9.464073 4.445853 4.789742 10.316010 10.470854 2.577592 3.133415 11.953736 11.817491 2.542614 3.103552 13.023977 12.899456 1.779918 0.000000 19.299182 16.729070 18.163237 7.827482 6.689926 9.207007 5.282704 10.390749 4.251880 11.750671 2.809657 12.959106 2.178266 14.300721 1.109296 15.489391 2.182286 17.906981 7.949631 7.749962 6.813246 7.040172 9.463069 9.296435 5.461932 5.165507 10.482971 10.333827 4.785589 4.444040 11.951316 11.820775 2.581041 3.133402 13.031602 12.913436 2.533057 3.093456 14.366432 14.472794 0.000000 19.294272 16.725240 18.159461 7.826037 6.689173 9.205642 5.281695 10.388789 4.251683 11.748612 2.808988 12.956631 2.178284 14.297921 1.109286 15.486329 2.182285 17.902910 7.747140 7.948998 7.040333 6.812311 9.293979 9.463341 5.163969 5.460683 10.329391 10.483126 4.444460 4.785707 11.816791 11.951448 3.131584 2.580787 12.907494 13.032532 3.093415 2.533753 14.473135 14.360429 1.774559 0.000000 4.389070 2.130160 2.765937 7.860814 9.236845 6.717363 10.425469 5.315483 11.784441 4.276942 12.997841 2.841683 14.345411 2.202088 15.574060 1.105072 16.907387 2.683090 7.987798 7.786325 9.322501 9.490897 7.064449 6.835115 10.521670 10.370723 5.501330 5.202529 11.983527 11.851497 4.804845 4.459689 12.955134 13.074999 3.175976 2.623024 14.402007 14.510196 2.532865 3.102223 15.536126 15.635740 0.000000 4.388516 2.130080 2.766283 7.855719 9.232289 6.713785 10.419745 5.311055 11.779053 4.274571 12.991544 2.838260 14.339257 2.201856 15.567278 1.105082 16.900652 2.683086 7.779195 7.983303 9.488627 9.317058 6.831749 7.062584 10.362318 10.517550 5.197002 5.496095 11.844491 11.980789 4.458484 4.803791 13.071331 12.945456 2.618997 3.170843 14.506796 14.393768 3.102407 2.534504 15.631641 15.526208 1.800544 0.000000 20.468830 17.975233 19.620177 9.241264 7.860322 10.421591 6.723820 11.785747 5.317123 12.988128 4.283643 14.340409 2.843080 15.549361 2.197879 16.859847 1.106510 19.228114 9.330179 9.500720 7.982808 7.779669 10.359348 10.513776 6.845476 7.074758 11.855496 11.991541 5.198895 5.496963 12.937339 13.062088 4.814595 4.472491 14.396186 14.509738 3.165141 2.615436 15.620330 15.514873 3.108352 2.547787 17.085230 16.984300 0.000000 20.472246 17.977639 19.622673 9.241503 7.859815 10.421644 6.723705 11.786450 5.316149 12.988837 4.283358 14.341597 2.842011 15.550782 2.197846 16.861595 1.106515 19.230801 9.499171 9.332926 7.780710 7.979909 10.510995 10.361592 7.073630 6.847341 11.989443 11.859495 5.493853 5.198971 13.059844 12.940635 4.473450 4.814197 14.507278 14.401215 2.614866 3.162499 15.519659 15.618344 2.548586 3.108350 16.992530 17.080319 1.785566 0.000000 21.373638 18.831868 20.360338 9.945631 8.672757 11.249369 7.363589 12.527224 6.099938 13.825746 4.782285 15.106186 3.540362 16.395162 2.205257 17.642935 1.105660 20.047079 10.022687 10.024223 8.790288 8.789176 11.337798 11.339685 7.467242 7.467860 12.588400 12.591077 6.265968 6.266409 13.896774 13.899218 4.939977 4.940443 15.155392 15.159066 3.818959 3.819128 16.465723 16.462334 2.530885 2.531711 17.772057 17.765075 1.787440 1.787444 0.000000 3.0336103 0.0403325 0.0399438 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= 203 207 207 208 208 MxSgAt= 47 MxSgA2= 47. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 70589 LenC2= 9701 LenP2D= 29754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 201 203 206 207 207 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1197.83088286736 -1197.59133770628 0.239545161081 -1198.16082346465 -0.569485758374 -1197.79244363855 0.368379826107 -1198.38091684119 -0.588473202641 -1198.41380414593 -0.032887304746 -1198.41502358109 -0.001219435154 -1198.41530514197 -0.000281560883 -1198.41532871343 -0.000023571460 -1198.41569371240 -0.000364998972 -1198.41569433119 -0.000000618788 -1198.41569398938 0.000000341811 -1198.41569455046 -0.000000561080 -1198.41569458089 -0.000000030427 -1198.41569458278 -0.000000001894 -1198.41569458284 -0.000000000057 -1198.41569458285 -0.000000000012 -1198.41569458 17 1.194223814330e+03 -5.326114129749e+03 1.675847749448e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203144 IEndB= 203144 NGot= 402653184 MDV= 402527443 LenX= 402527443 LenY= 402466486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28230511e+00 1.35751175e-01 5.02902685e-02 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 17 8 8 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 1 0.020056375 0.025166787 -0.000583328 0.032002342 0.038499614 -0.001053957 0.009975205 -0.019748236 -0.000475020 -0.006554848 0.001387507 0.000490308 -0.000328208 0.002949131 0.000175380 -0.000230421 -0.006088474 -0.000327913 0.003757292 -0.000364332 -0.000248263 0.004219678 0.003581311 0.000882606 -0.003148559 0.000288921 -0.001471690 0.000745224 -0.001027136 0.000610249 0.000288470 -0.002732352 0.000413696 0.002783337 -0.002237879 -0.001791860 0.007239315 -0.001671877 0.001605180 0.002675809 0.010337922 -0.000267665 0.003074263 0.003431252 -0.000171120 -0.032371929 -0.019809435 0.001970603 -0.005643188 -0.001960941 -0.000352959 -0.031629820 -0.018674968 0.000999181 0.001176765 -0.006083446 0.005818192 0.000582590 -0.005449789 -0.006365145 -0.000418120 0.006235311 -0.005876254 0.000114440 0.005597302 0.006454072 -0.000039584 0.005427966 0.006187602 -0.000262569 0.005876786 -0.005798123 -0.000432896 -0.006266463 0.005901546 -0.000550961 -0.005741695 -0.006472752 -0.000347846 -0.005695788 0.005869732 -0.000556424 -0.005313763 -0.006005653 0.000026634 0.005567201 0.006521411 0.000834337 0.006447174 -0.005820715 -0.000326846 0.005804341 0.005821609 0.000491187 0.005493039 -0.006058013 0.000983941 -0.005766699 -0.006316551 -0.000775272 -0.006131653 0.006009515 -0.000726788 -0.005503619 0.006309470 -0.000838216 -0.006411360 -0.005829873 -0.000639847 0.005678784 -0.006272046 -0.001456197 0.006011767 0.006074314 -0.000374630 0.003178026 -0.006215379 0.000778933 0.003337593 0.006112538 0.001495144 -0.006016931 -0.005504152 0.000922342 -0.005707660 0.005858700 0.001386178 -0.006648007 -0.003991406 0.001805038 -0.006868750 0.003882522 -0.001287996 0.005013328 0.005231722 -0.000577970 0.004826109 -0.005462556 -0.007895703 -0.002215919 -0.000467755 0.038499614 0.008078234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1198.42950400851 -1198.42951953420 -0.000015525693 -1198.42951948145 0.000000052751 -1198.42951957545 -0.000000094002 -1198.42951960734 -0.000000031889 -1198.42951960826 -0.000000000912 -1198.42951960830 -0.000000000041 -1198.42951961 7 1.193193242509e+03 -5.294554869917e+03 1.660753085772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203144 IEndB= 203144 NGot= 402653184 MDV= 402527443 LenX= 402527443 LenY= 402466486 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.712807 -18.841976 -18.802765 -10.084750 -9.977940 -9.914365 -9.908971 -9.899179 -9.894050 -9.890610 -9.888340 -9.886678 -9.886126 -9.885555 -9.884740 -9.884107 -9.883624 -9.877876 -9.191510 -7.017328 -7.004248 -7.002703 -1.049623 -0.976305 -0.779829 -0.747894 -0.731267 -0.720075 -0.703250 -0.681553 -0.655724 -0.626644 -0.595369 -0.563957 -0.541248 -0.534307 -0.520730 -0.514919 -0.508889 -0.506211 -0.466209 -0.461674 -0.435428 -0.435378 -0.425914 -0.415484 -0.402353 -0.391852 -0.386118 -0.381037 -0.376635 -0.366633 -0.360528 -0.357611 -0.345481 -0.341451 -0.330674 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74387 1.22397 0.97498 1.01043 1.09771 0.90998 1.79310 1.79240 1.80119 0.22811 0.22816 0.22788 0.79920 0.79010 0.89814 0.78648 0.76789 0.96644 1.13246 0.85920 0.96174 0.87593 0.96485 1.18090 1.25810 0.12537 0.37859 0.44877 1.13259 0.85909 0.98579 0.84429 1.26525 1.05664 1.04238 0.39087 0.20396 0.37513 1.17431 0.81421 0.72337 0.61968 0.85896 0.87768 0.91458 0.04988 0.14291 0.21109 1.17431 0.81421 0.72341 0.61936 0.85906 0.87760 0.91441 0.04960 0.14308 0.21069 1.17431 0.81421 0.72341 0.61991 0.85846 0.87785 0.91522 0.04925 0.14226 0.21071 1.17431 0.81421 0.72348 0.61903 0.85925 0.87756 0.91418 0.04971 0.14330 0.21023 1.17431 0.81421 0.72323 0.62092 0.85832 0.87802 0.91563 0.04925 0.14216 0.20893 1.17431 0.81421 0.72356 0.61865 0.85914 0.87748 0.91419 0.04891 0.14360 0.20782 1.17431 0.81422 0.72371 0.62096 0.85536 0.87844 0.91851 0.04516 0.13829 0.21092 1.17431 0.81422 0.72384 0.61791 0.85951 0.87746 0.91397 0.04679 0.14342 0.20175 1.17430 0.81424 0.72254 0.62531 0.85208 0.88051 0.92051 0.05898 0.13953 0.19585 1.17432 0.81423 0.72487 0.61184 0.85857 0.87676 0.91372 0.03980 0.13952 0.19964 1.17426 0.81422 0.72472 0.62117 0.84847 0.88601 0.93887 0.04484 0.12287 0.21395 1.17431 0.81428 0.72448 0.60709 0.85284 0.87939 0.91633 0.04796 0.14188 0.19834 1.17449 0.81408 0.75253 0.63907 0.74516 0.83599 0.98168 0.02886 0.09719 0.23371 1.17427 0.81436 0.72499 0.68412 0.88391 0.89880 0.91574 0.16898 0.19796 0.23327 1.17465 0.81418 0.81116 0.31347 0.81999 0.85037 0.76234 0.09843 0.08520 0.17502 0.51389 0.29180 0.51389 0.29172 0.51390 0.29207 0.51389 0.29216 0.51383 0.29110 0.51384 0.29099 0.51389 0.29286 0.51389 0.29279 0.51373 0.29099 0.51374 0.29091 0.51381 0.29415 0.51381 0.29408 0.51358 0.28783 0.51358 0.28771 0.51368 0.29682 0.51368 0.29686 0.51324 0.28816 0.51323 0.28808 0.51356 0.29873 0.51356 0.29876 0.51140 0.26564 0.51135 0.26573 0.51420 0.29101 0.51420 0.29100 0.51247 0.24486 0.51247 0.24495 0.51096 0.27938 0.51096 0.27939 0.51142 0.27339 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 Cl O O 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 H -0.040025 -0.185926 -0.155996 -0.386664 -0.385746 -0.385598 -0.385253 -0.384958 -0.381858 -0.379869 -0.373174 -0.383854 -0.353260 -0.389387 -0.356885 -0.302758 -0.696411 0.095176 0.194310 0.194393 0.194037 0.193950 0.195073 0.195169 0.193249 0.193321 0.195276 0.195358 0.192046 0.192117 0.198593 0.198705 0.189497 0.189460 0.198600 0.198687 0.187708 0.187682 0.222956 0.222923 0.194795 0.194798 0.242663 0.242578 0.209662 0.209646 0.215193 0.00000 -1.74997309e+00 -1.28431335e-01 -1.92131234e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4480 -0.3264 -0.0488 4.4602 -181.6876 -125.5840 -117.4978 0.3147 -0.6838 -0.0744 -40.0978 16.0058 24.0920 0.3147 -0.6838 -0.0744 -684.4248 -28.8028 -9.9099 -52.1121 1.1337 -10.4337 -17.5887 -11.2481 -3.7291 -0.2360 -39030.1965 -552.2972 -214.3897 112.1602 -197.5596 -255.8561 -4.8762 -122.3617 -4.9868 -5761.4261 -5278.0455 -114.4930 -1.9370 -44.4078 -108.0715 0 -1198.4295196 9.3E-9 9.608E-6 -29.8117274,11.8999054,17.911822,0.2339738,-0.5084087,-0.0553455 C01 [X(C15H29Cl1O2)] -1.7499731 -0.1284313 -0.0192131 @ -0.000019051 -0.000013098 -0.000006993 0.000006651 -0.000002133 -0.000013774 0.000009766 -0.000050556 -0.000004273 -0.000019703 -0.000001088 0.000000759 0.000004361 0.000003569 -0.000000132 0.000006428 -0.000003171 -0.000001656 0.000014707 -0.000002789 0.000000503 0.000009822 0.000001726 0.000002447 -0.000014153 0.000002583 -0.000002856 -0.000006489 0.000000453 -0.000000420 -0.000003980 -0.000003645 0.000001451 0.000018132 0.000003269 -0.000003094 0.000015543 0.000000876 0.000001109 -0.000011699 0.000017816 -0.000002185 -0.000001444 0.000002588 -0.000000557 -0.000006379 0.000009781 0.000006114 -0.000008402 -0.000003192 -0.000000240 -0.000007584 0.000066486 0.000015115 0.000001486 -0.000004628 0.000007772 0.000003389 -0.000005831 -0.000003181 0.000000842 0.000000672 -0.000006687 -0.000001687 0.000008769 0.000003864 -0.000001489 0.000006976 0.000004390 0.000000280 0.000004991 -0.000008676 -0.000002285 -0.000007237 0.000009160 -0.000000991 -0.000004162 -0.000002572 0.000000656 -0.000003706 0.000006954 -0.000003344 -0.000006014 -0.000004714 0.000002060 0.000009565 0.000006078 0.000000891 0.000001590 -0.000006277 0.000000189 0.000007708 0.000003513 0.000000987 0.000003372 -0.000008476 0.000001077 -0.000004360 -0.000002057 -0.000001448 -0.000005276 0.000008561 -0.000001109 -0.000005919 0.000007188 -0.000003362 -0.000007992 -0.000004022 -0.000001572 0.000003340 -0.000006353 0.000000104 0.000008880 0.000004643 0.000001568 0.000000096 -0.000008821 -0.000000229 0.000001940 0.000003402 0.000000927 -0.000008671 -0.000002498 -0.000000008 -0.000004807 0.000009479 0.000005466 -0.000012201 -0.000004868 0.000009381 -0.000011725 0.000002546 0.000002097 0.000006249 0.000005471 0.000001923 0.000002456 -0.000006247 -0.000002327 -0.000003548 0.000001110 247.6122999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,1,3,2/CRV:15.3,17.1/rA:47ClOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000092493 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H29ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.6122999999999 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,1,3,2/CRV:15.3,17.1/rA:47ClOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8345.inp" -scrdir="/scratch/" chk=000092493-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 000092493 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 35 16 16 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 1 34.9688527 15.9949146 15.9949146 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 1.0078250 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000013 0.054965 0.008990 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.764706e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.1790054387 246 560 246 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.6122999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,1,3,2/CRV:15.3,17.1/rA:47ClOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.615933 0.000000 2.733303 2.346267 0.000000 11.510475 8.928670 10.422022 0.000000 12.700913 10.166781 11.798998 1.545362 0.000000 10.127311 7.585630 9.250646 1.545298 2.581419 0.000000 14.069203 11.499518 12.998843 2.583044 1.545363 3.965322 0.000000 8.965776 6.367922 7.850450 2.582253 3.964861 1.545370 5.165296 0.000000 15.277582 12.748656 14.360264 3.965782 2.582078 5.163495 1.545378 6.511108 0.000000 7.560645 5.006882 6.731125 3.963214 5.160570 2.579155 6.508991 1.545072 7.742641 0.000000 16.635324 14.074815 15.578074 5.166283 3.965955 6.511623 2.583240 7.748532 1.545506 9.075761 0.000000 6.452487 3.837689 5.292731 5.161726 6.507284 3.961745 7.744765 2.579475 9.074131 1.545565 10.327997 0.000000 17.856376 15.331263 16.928768 6.512593 5.164844 7.746259 3.966340 9.078525 2.582767 10.325399 1.545457 11.648568 0.000000 5.011989 2.436724 4.298522 6.500230 7.731215 5.149827 9.066015 3.956930 10.313262 2.570708 11.639402 1.548233 12.896000 0.000000 19.206102 16.652673 18.158647 7.749683 6.512765 9.078886 5.166641 10.331930 3.966713 11.649901 2.583401 12.911390 1.545968 14.216460 0.000000 4.059268 1.515714 2.817931 7.698939 9.027938 6.461829 10.281970 5.116694 11.601771 3.919292 12.865193 2.537224 14.179424 1.524572 15.448579 0.000000 20.429411 17.907450 19.495369 9.074153 7.741217 10.322624 6.507578 11.646951 5.159145 12.901754 3.961616 14.220125 2.576384 15.472325 1.544144 16.752666 0.000000 1.856307 1.364286 1.232757 10.111323 11.404412 8.825800 12.692818 7.531491 13.984842 6.252181 15.274951 4.956619 16.566535 3.697293 17.857542 2.432441 19.142314 0.000000 11.661181 9.068058 10.428123 1.110219 2.179939 2.180318 2.811481 2.811158 4.253393 4.251825 5.284314 5.280454 6.691603 6.682068 7.828921 7.779703 9.204015 10.195833 0.000000 11.666069 9.071469 10.430561 1.110222 2.179983 2.180482 2.811943 2.811797 4.254140 4.252941 5.285287 5.281641 6.693037 6.684079 7.830270 7.781570 9.205855 10.199207 1.775970 0.000000 12.705346 10.220470 11.945423 2.180135 1.110250 2.810012 2.179822 4.252600 2.810376 5.278300 4.253170 6.686230 5.282547 7.808725 6.691352 9.157284 7.819497 11.486876 3.095516 2.535378 0.000000 12.700231 10.216843 11.942767 2.179983 1.110255 2.809362 2.179796 4.251732 2.809838 5.276826 4.252621 6.684774 5.281343 7.806413 6.690427 9.155150 7.817944 11.483303 2.535430 3.095443 1.775771 0.000000 10.128382 7.654558 9.435164 2.179674 2.809113 1.110165 4.251710 2.180156 5.279727 2.806789 6.688660 4.248956 7.822935 5.264092 9.205644 6.640324 10.378741 8.929413 2.535461 3.095576 3.132402 2.579685 0.000000 10.133423 7.657971 9.437168 2.179676 2.809557 1.110151 4.252375 2.180279 5.280837 2.807803 6.689886 4.249714 7.824700 5.265998 9.207291 6.641827 10.380926 8.932616 3.095456 2.535369 2.580885 3.132231 1.775869 0.000000 14.192931 11.608239 13.003867 2.811716 2.180184 4.253393 1.110264 5.283614 2.180025 6.688821 2.811820 7.824548 4.253853 9.197433 5.284660 10.342731 6.687396 12.760392 2.583174 3.135138 3.095484 2.535569 4.444863 4.787002 0.000000 14.198106 11.612050 13.007010 2.812438 2.180354 4.254321 1.110273 5.284965 2.180089 6.690562 2.812010 7.826455 4.254613 9.200003 5.285160 10.345287 6.688483 12.764261 3.135422 2.584458 2.535456 3.095590 4.787241 4.446219 1.775862 0.000000 9.158310 6.561747 7.858414 2.810411 4.252264 2.179824 5.283029 1.110115 6.690001 2.180781 7.827584 2.809133 9.207658 4.248756 10.391392 5.237216 11.748310 7.644421 2.582256 3.134564 4.786569 4.444201 2.535402 3.095459 5.165429 5.463492 0.000000 9.162671 6.564547 7.859878 2.811259 4.253215 2.179884 5.284516 1.110114 6.691689 2.180939 7.829611 2.809241 9.210035 4.249902 10.393843 5.238065 11.751152 7.647067 3.135012 2.583874 4.445633 4.786644 3.095420 2.535005 5.463743 5.168330 1.776308 0.000000 15.275879 12.787503 14.477481 4.252748 2.810290 5.280311 2.180030 6.688735 1.110276 7.819617 2.179972 9.201204 2.810520 10.368684 4.253816 11.699933 5.275288 14.048116 4.445373 4.787635 3.133272 2.580777 5.160461 5.458595 2.535518 3.095568 6.812656 7.041904 0.000000 15.280961 12.791235 14.480578 4.253456 2.810633 5.281311 2.180147 6.690059 1.110275 7.821370 2.179991 9.203092 2.811360 10.371234 4.254148 11.702464 5.276360 14.051904 4.787599 4.446803 2.581740 3.132866 5.458348 5.162622 3.095602 2.535678 7.041557 6.815519 1.775695 0.000000 7.563773 5.112406 6.983607 4.250155 5.277545 2.807853 6.686405 2.179865 7.819847 1.109731 9.202622 2.180040 10.382169 2.794628 11.747929 4.208441 12.945766 6.399033 4.443312 4.786266 5.456494 5.157687 2.578004 3.131783 6.811026 7.040515 2.535468 3.095951 7.738458 7.941431 0.000000 7.568927 5.115892 6.985281 4.250744 5.278269 2.807798 6.687608 2.179886 7.821273 1.109715 9.204374 2.180167 10.384269 2.796213 11.750125 4.209475 12.948343 6.402142 4.785794 4.445259 5.159939 5.455409 3.130184 2.579058 7.040001 6.814100 3.095850 2.535857 7.940953 7.741671 1.776164 0.000000 16.745603 14.168037 15.586093 5.285775 4.254625 6.692554 2.812604 7.829936 2.180389 9.207931 1.110332 10.390545 2.180114 11.745181 2.811570 12.917018 4.250869 15.335532 5.464712 5.168923 4.446592 4.787831 7.042195 6.815636 3.135866 2.584467 7.951692 7.752792 3.095695 2.535443 9.464095 9.297678 0.000000 16.740097 14.163757 15.582162 5.284234 4.253720 6.690949 2.811606 7.827820 2.180249 9.205569 1.110321 10.387884 2.180076 11.742030 2.811998 12.913735 4.250683 15.331097 5.166355 5.463855 4.787510 4.445705 6.813190 7.041831 2.583182 3.134656 7.748608 7.951496 2.535903 3.095607 9.293634 9.463500 1.775879 0.000000 6.718118 4.151738 5.305378 5.277656 6.684449 4.247515 7.822041 2.805872 9.201625 2.178723 10.385790 1.109692 11.747847 2.188178 12.957432 2.772389 14.301668 5.127263 5.160371 5.458508 7.036111 6.806979 4.439694 4.782246 7.743539 7.946417 2.578117 3.130822 9.289956 9.459971 2.533462 3.094199 10.480990 10.326714 0.000000 6.722045 4.154217 5.306356 5.279530 6.686180 4.248402 7.824504 2.807157 9.204094 2.178757 10.388791 1.109696 11.751014 2.188485 12.960878 2.772496 14.305344 5.129532 5.459872 5.163503 6.809465 7.036372 4.782363 4.440272 7.947425 7.747953 3.132840 2.579633 9.460536 9.293878 3.094140 2.532648 10.332409 10.481532 1.777717 0.000000 17.860548 15.368007 17.032361 6.693064 5.284106 7.826597 4.255415 9.209107 2.812490 10.385886 2.181086 11.750691 1.110328 12.943731 2.179673 14.263308 2.802463 16.624538 7.044586 6.818681 5.165847 5.461073 7.945712 7.746727 4.789308 4.448934 9.467533 9.301912 3.134256 2.584109 10.475238 10.325769 2.536680 3.096299 11.952646 11.822956 0.000000 17.855788 15.364432 17.029047 6.692105 5.283742 7.825590 4.254944 9.207597 2.812739 10.384158 2.181024 11.748643 1.110329 12.941238 2.179743 14.260651 2.801883 16.620788 6.815933 7.045038 5.462487 5.164243 7.743924 7.946876 4.447178 4.789568 9.297857 9.468376 2.583466 3.136048 10.321917 10.475732 3.096286 2.536183 11.817865 11.953746 1.775767 0.000000 5.018680 2.648585 4.678428 6.687698 7.819468 5.277556 9.203475 4.253111 10.381453 2.810115 11.748387 2.187450 12.952106 1.106329 14.307150 2.159643 15.520049 3.938636 7.041221 6.815426 7.738997 7.937928 5.453543 5.158132 9.463648 9.297975 4.789551 4.448873 10.469936 10.320714 3.130532 2.579089 11.823610 11.953277 3.103439 2.543638 12.904796 13.024099 0.000000 5.013753 2.644997 4.677035 6.686165 7.818070 5.276966 9.201342 4.252181 10.379325 2.810327 11.745701 2.187293 12.949281 1.106352 14.304000 2.159355 15.516701 3.935704 6.811153 7.041675 7.939578 7.735251 5.155581 5.455913 9.292752 9.464073 4.445853 4.789742 10.316010 10.470854 2.577591 3.133414 11.953736 11.817491 2.542614 3.103551 13.023977 12.899456 1.779918 0.000000 19.299182 16.729070 18.163237 7.827483 6.689926 9.207007 5.282704 10.390749 4.251881 11.750671 2.809657 12.959106 2.178266 14.300721 1.109297 15.489391 2.182286 17.906981 7.949631 7.749962 6.813247 7.040172 9.463069 9.296435 5.461932 5.165507 10.482971 10.333826 4.785590 4.444039 11.951316 11.820775 2.581041 3.133402 13.031602 12.913436 2.533057 3.093457 14.366433 14.472794 0.000000 19.294273 16.725241 18.159461 7.826038 6.689174 9.205643 5.281696 10.388790 4.251684 11.748613 2.808988 12.956631 2.178284 14.297922 1.109287 15.486329 2.182286 17.902910 7.747141 7.948998 7.040334 6.812312 9.293980 9.463341 5.163969 5.460684 10.329392 10.483126 4.444461 4.785707 11.816792 11.951449 3.131585 2.580787 12.907494 13.032532 3.093416 2.533754 14.473136 14.360429 1.774560 0.000000 4.389070 2.130159 2.765937 7.860814 9.236846 6.717363 10.425469 5.315483 11.784441 4.276942 12.997841 2.841684 14.345411 2.202088 15.574060 1.105073 16.907388 2.683089 7.987798 7.786325 9.322502 9.490897 7.064449 6.835116 10.521671 10.370723 5.501331 5.202530 11.983528 11.851497 4.804846 4.459689 12.955135 13.074999 3.175976 2.623024 14.402008 14.510197 2.532865 3.102224 15.536126 15.635740 0.000000 4.388516 2.130079 2.766283 7.855719 9.232289 6.713785 10.419745 5.311055 11.779053 4.274571 12.991544 2.838260 14.339258 2.201855 15.567278 1.105082 16.900652 2.683086 7.779195 7.983303 9.488627 9.317058 6.831749 7.062584 10.362318 10.517551 5.197002 5.496095 11.844492 11.980789 4.458484 4.803790 13.071331 12.945457 2.618997 3.170843 14.506797 14.393768 3.102407 2.534504 15.631641 15.526208 1.800544 0.000000 20.468830 17.975233 19.620177 9.241264 7.860322 10.421591 6.723821 11.785747 5.317124 12.988128 4.283642 14.340409 2.843080 15.549361 2.197878 16.859847 1.106511 19.228114 9.330179 9.500719 7.982808 7.779668 10.359348 10.513776 6.845476 7.074758 11.855496 11.991541 5.198895 5.496963 12.937339 13.062088 4.814595 4.472491 14.396186 14.509738 3.165140 2.615436 15.620331 15.514872 3.108352 2.547787 17.085231 16.984300 0.000000 20.472246 17.977639 19.622673 9.241504 7.859815 10.421644 6.723706 11.786451 5.316150 12.988838 4.283359 14.341597 2.842011 15.550782 2.197846 16.861596 1.106515 19.230801 9.499172 9.332926 7.780710 7.979909 10.510996 10.361592 7.073630 6.847341 11.989443 11.859495 5.493853 5.198971 13.059844 12.940635 4.473451 4.814197 14.507278 14.401215 2.614866 3.162499 15.519659 15.618344 2.548586 3.108350 16.992531 17.080320 1.785566 0.000000 21.373639 18.831868 20.360338 9.945631 8.672758 11.249369 7.363589 12.527224 6.099939 13.825746 4.782286 15.106186 3.540362 16.395162 2.205257 17.642935 1.105660 20.047079 10.022687 10.024223 8.790289 8.789176 11.337798 11.339685 7.467241 7.467861 12.588400 12.591077 6.265968 6.266409 13.896774 13.899218 4.939978 4.940443 15.155392 15.159066 3.818959 3.819129 16.465723 16.462334 2.530886 2.531711 17.772058 17.765075 1.787440 1.787444 0.000000 C15H29ClO2 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 0 247.6122999999999 AuxInfo=1/0/N:17,15,13,11,9,7,5,4,6,8,10,12,14,16,18,1,3,2/CRV:15.3,17.1/rA:47ClOO1CCCCCCCCCCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s2s14;s15;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.0336101 0.0403325 0.0399438 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 70589 LenC2= 9701 LenP2D= 29754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.10D-03 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 200 202 206 207 207 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1197.88636862987 -1197.60075432274 0.285614307125 -1198.19772516877 -0.596970846026 -1197.87801626685 0.319708901922 -1198.39369044528 -0.515674178432 -1198.42765929657 -0.033968851287 -1198.42875451280 -0.001095216233 -1198.42898992211 -0.000235409312 -1198.42902215689 -0.000032234777 -1198.42952087994 -0.000498723056 -1198.42952114584 -0.000000265891 -1198.42952143321 -0.000000287375 -1198.42952163317 -0.000000199963 -1198.42952169964 -0.000000066470 -1198.42952170025 -0.000000000604 -1198.42952170025 -0.000000000006 -1198.42952170028 -0.000000000030 -1198.42952170 17 1.193193210626e+03 -5.294554750775e+03 1.660753013010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203560 IEndB= 203560 NGot= 402653184 MDV= 402527027 LenX= 402527027 LenY= 402466070 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652464 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= 560000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.87D+02 4.93D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 1.45D+02 5.45D+00. 141 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.43D+00 1.74D-01. 139 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 1.29D-03 6.35D-03. 56 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.47D-08 2.06D-05. 6 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 4.03D-12 2.20D-07. 2 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 1.09D-15 4.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 626 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.842 -8.130 160.593 -0.059 -0.022 133.121 297.236 -16.561 298.456 -0.167 -0.004 234.342 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2900.100S 2017-06-19T23:59:09.000+02:00 -100.71281 -18.84198 -18.80277 -10.08475 -9.97794 -9.91437 -9.90897 -9.89918 -9.89405 -9.89061 -9.88834 -9.88668 -9.88613 -9.88556 -9.88474 -9.88411 -9.88362 -9.87788 -9.19151 -7.01733 -7.00425 -7.00270 -1.04962 -0.97631 -0.77983 -0.74789 -0.73127 -0.72007 -0.70325 -0.68155 -0.65572 -0.62664 -0.59537 -0.56396 -0.54125 -0.53431 -0.52073 -0.51492 -0.50889 -0.50621 -0.46621 -0.46167 -0.43543 -0.43538 -0.42591 -0.41548 -0.40235 -0.39185 -0.38612 -0.38104 -0.37663 -0.36663 -0.36053 -0.35761 -0.34548 -0.34145 -0.33067 -0.32506 -0.32117 -0.31738 -0.30786 -0.30216 -0.29458 -0.29184 -0.28968 -0.28934 -0.28445 -0.28247 -0.28111 -0.28041 -0.27723 -0.27540 -0.27242 -0.27009 -0.26191 -0.25139 -0.06561 -0.04875 0.03784 0.07183 0.07478 0.08267 0.08447 0.08940 0.09274 0.10118 0.10756 0.11915 0.12190 0.12514 0.13916 0.14187 0.14263 0.14625 0.14844 0.15316 0.15452 0.15531 0.16854 0.16914 0.17447 0.17718 0.17962 0.18092 0.18409 0.18601 0.19007 0.19306 0.19720 0.19792 0.19957 0.20736 0.21030 0.21268 0.21852 0.22306 0.23415 0.23570 0.23638 0.24001 0.24613 0.24793 0.25427 0.27201 0.27504 0.28033 0.28310 0.28652 0.29916 0.30448 0.30550 0.30699 0.30891 0.31208 0.32228 0.33169 0.33247 0.33356 0.34320 0.35872 0.36060 0.36419 0.37479 0.38582 0.38741 0.39597 0.40959 0.41739 0.43510 0.43640 0.45609 0.46132 0.46432 0.47662 0.48047 0.48878 0.49959 0.50306 0.51172 0.51971 0.52299 0.54100 0.54995 0.55579 0.57139 0.59286 0.60569 0.62195 0.63990 0.64133 0.68044 0.70963 0.71141 0.76091 0.80382 0.80905 0.81880 0.83609 0.85081 0.86771 0.88241 0.90100 0.92687 0.94014 0.94529 0.95027 0.95886 0.97046 0.97405 0.98305 0.98866 0.99879 1.00097 1.02389 1.02460 1.03275 1.07294 1.08194 1.08845 1.09001 1.10644 1.10842 1.12334 1.13723 1.14387 1.14658 1.15089 1.16561 1.17175 1.17853 1.17872 1.18012 1.19003 1.21128 1.22011 1.25486 1.31429 1.34728 1.37615 1.43792 1.50397 1.56912 1.58166 1.66864 5.86662 5.87927 5.89315 8.73307 22.30652 22.46285 22.50046 22.53629 22.56260 22.58440 22.60522 22.62490 22.64157 22.65482 22.66664 22.67758 22.68674 22.69172 22.69400 41.45845 41.46478 217.62365 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 Cl O O 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 H -0.040026 -0.185930 -0.156004 -0.386666 -0.385746 -0.385599 -0.385254 -0.384960 -0.381857 -0.379870 -0.373178 -0.383852 -0.353252 -0.389393 -0.356900 -0.302748 -0.696407 0.095187 0.194309 0.194394 0.194036 0.193952 0.195074 0.195169 0.193248 0.193323 0.195276 0.195360 0.192046 0.192115 0.198594 0.198705 0.189499 0.189460 0.198600 0.198687 0.187706 0.187682 0.222958 0.222925 0.194798 0.194799 0.242658 0.242575 0.209663 0.209646 0.215194 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 Cl O O C C C C C C C C C C C C C C C -0.040026 -0.185930 -0.156004 0.002038 0.002242 0.004644 0.001317 0.005676 0.002305 0.017430 0.005781 0.013435 0.022136 0.056490 0.032698 0.182485 -0.061904 0.095187 0.00000 -1.75214551e+00 9.65714135e-02 4.51433536e-03 2.58842045e+02 -8.12993381e+00 1.60592534e+02 -5.94638585e-02 -2.24488919e-02 1.33121121e+02 -2.8206 -0.0016 0.0010 0.0016 5.1858 13.7510 14.9162 17.3316 29.4496 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.8572 14.9177 29.2567 43.3440 43.5050 51.8360 66.8831 80.2397 84.0365 90.0252 110.2842 116.8147 116.9234 136.6384 136.9516 142.9189 157.6761 161.7706 174.3907 197.8632 226.0368 231.8255 266.9192 329.8538 347.3627 405.4782 416.2768 435.0522 465.7832 496.0620 506.5302 615.8495 722.5142 723.7348 726.8197 733.8298 746.9948 766.8502 768.1196 794.1940 831.1868 860.2042 874.2260 887.2230 920.1582 965.1838 976.7747 984.2176 1005.6180 1006.3244 1022.9757 1036.3041 1037.5570 1059.1193 1061.2649 1071.9485 1079.5280 1081.9015 1082.6156 1083.5765 1105.7368 1125.4203 1145.1365 1181.4003 1197.3627 1201.8304 1218.6157 1227.4060 1240.9501 1250.7954 1261.6768 1272.9282 1277.0176 1279.6438 1285.7611 1287.9014 1294.7374 1295.6195 1296.6065 1302.2370 1303.0532 1315.7651 1333.7817 1347.6157 1354.1674 1355.8164 1357.6216 1359.7100 1370.1016 1389.2493 1460.8379 1460.9240 1463.2018 1463.7060 1465.3277 1467.4733 1467.9235 1471.0367 1475.0459 1476.5026 1479.2560 1483.4525 1487.2134 1489.9861 1491.2807 1693.9466 2950.1731 2950.3534 2951.8069 2952.3109 2953.6665 2955.9892 2958.4339 2961.1081 2964.8980 2968.9758 2969.8293 2972.2179 2983.1984 2985.6740 2989.1835 2993.8473 2999.0298 2999.4199 3006.0999 3011.0654 3014.4219 3023.5780 3032.2874 3039.8070 3045.1968 3057.8059 3068.8412 3070.7913 3090.4464 5.7772 5.3440 4.4802 4.8389 2.7370 3.1719 1.7335 2.4808 4.7196 1.8199 1.9311 2.2574 6.3377 4.3540 1.8025 2.3956 1.9494 2.1647 2.8258 4.0679 1.1342 5.1250 3.7247 4.1054 3.7355 3.6718 11.3778 4.0637 3.4776 3.1675 3.1320 11.7485 1.0584 1.0643 1.0735 1.0893 1.1086 1.1359 10.6170 1.1740 1.2105 9.0371 1.2284 1.9052 1.2242 1.1944 5.4070 4.8948 1.1363 4.3529 3.8679 1.0571 3.6749 3.6421 3.8598 3.3297 2.1825 2.3770 2.2757 2.6100 2.7250 3.2773 1.3544 1.9021 1.6255 1.2612 1.4615 1.2989 1.3589 1.2955 1.2805 1.2933 1.1718 1.0241 1.0818 1.0857 1.3056 1.0916 1.1129 1.1053 1.1123 1.3376 1.3871 1.4604 1.6819 1.6067 1.6387 1.6085 1.4908 1.2173 1.0731 1.0730 1.0727 1.0692 1.0712 1.0829 1.0709 1.0829 1.0836 1.0423 1.0862 1.0910 1.0948 1.0965 1.1003 11.9065 1.0584 1.0585 1.0589 1.0590 1.0592 1.0593 1.0591 1.0592 1.0588 1.0587 1.0584 1.0367 1.0960 1.0968 1.0979 1.0993 1.0599 1.1009 1.1027 1.0562 1.1041 1.1049 1.1050 1.1048 1.1045 1.1045 1.1007 1.0993 1.1095 0.0007 0.0007 0.0023 0.0054 0.0031 0.0050 0.0046 0.0094 0.0196 0.0087 0.0138 0.0181 0.0510 0.0479 0.0199 0.0288 0.0286 0.0334 0.0506 0.0938 0.0341 0.1623 0.1564 0.2632 0.2656 0.3557 1.1616 0.4532 0.4445 0.4592 0.4735 2.6253 0.3255 0.3285 0.3341 0.3456 0.3645 0.3936 3.6907 0.4363 0.4927 3.9399 0.5531 0.8836 0.6107 0.6556 3.0395 2.7936 0.6770 2.5972 2.3848 0.6689 2.3309 2.4071 2.5613 2.2542 1.4986 1.6393 1.5715 1.8055 1.9630 2.4457 1.0464 1.5642 1.3730 1.0733 1.2787 1.1529 1.2330 1.1942 1.2010 1.2346 1.1259 0.9880 1.0537 1.0610 1.2895 1.0796 1.1024 1.1043 1.1128 1.3643 1.4538 1.5626 1.8172 1.7402 1.7796 1.7521 1.6488 1.3843 1.3493 1.3493 1.3531 1.3496 1.3551 1.3740 1.3595 1.3807 1.3891 1.3388 1.4004 1.4146 1.4266 1.4343 1.4417 20.1296 5.4277 5.4285 5.4360 5.4381 5.4447 5.4536 5.4617 5.4720 5.4841 5.4982 5.5001 5.3958 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