Gaussian 09 GINC-KIMIK2034 CBGUSER 000054458 EM64L-G09RevD.01 20-May-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 267.64829999999984 0 1 AuxInfo=1/0/N:17,13,11,20,18,9,5,8,6,4,16,14,7,19,12,10,15,1,3,2/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClNNCCCC3CC3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s6s7;s7;s8;s10;s11;s3s10;s3s12;s12;s13;s15;s1s16;s18s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s11;s13;s13;s14;s3;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6165.inp" -scrdir="/scratch/" chk=000054458.chk nprocshared=4 mem=7GB #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 000054458 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 35 14 14 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 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 20 19 4 6 8 14 15 35 5 21 22 7 23 24 9 25 26 9 10 11 27 28 29 12 14 13 30 31 15 16 17 32 33 34 18 19 36 37 38 39 20 40 20 41 1.7229 1.4668 1.4719 1.4613 1.3691 1.3767 1.0106 1.537 1.097 1.0985 1.5121 1.0982 1.0975 1.5042 1.0977 1.0952 1.3451 1.4403 1.5278 1.0979 1.0972 1.0841 1.4209 1.3741 1.529 1.0972 1.095 1.3966 1.4089 1.5203 1.0963 1.0962 1.0816 1.3994 1.3997 1.0852 1.0946 1.0947 1.0946 1.3979 1.0849 1.3934 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 14 14 15 2 2 2 5 5 21 4 4 4 7 7 23 2 2 2 9 9 25 5 5 9 2 2 2 11 11 27 6 6 7 7 7 12 8 8 8 13 13 30 10 10 15 11 11 11 17 17 32 3 3 10 3 3 12 12 12 19 13 13 13 37 37 38 15 15 20 1 1 16 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 6 8 8 15 35 35 5 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 9 10 10 11 27 28 27 28 28 7 29 29 12 14 14 13 30 31 30 31 31 15 16 16 17 32 33 32 33 33 10 34 34 12 18 18 19 36 36 37 38 39 38 39 39 20 40 40 16 20 20 19 41 41 110.7121 111.1306 110.696 110.1769 124.9599 124.8631 109.9946 110.5074 110.9243 108.0197 110.1142 107.2008 112.723 108.9518 107.6861 109.0023 110.7551 107.5775 113.8934 111.5768 109.6379 107.9832 105.279 108.144 120.3052 115.4503 124.2052 110.3271 111.2281 109.4879 110.247 108.3101 107.1411 122.5317 115.4917 121.9369 127.8195 124.2479 107.9326 111.1878 110.1329 111.5149 109.637 106.7322 107.5094 106.9604 134.269 118.7705 111.5096 109.9264 109.8361 109.0675 109.1742 107.2239 107.8144 119.8921 132.293 107.1157 130.2238 122.6605 119.2016 121.4811 119.2951 110.2422 111.05 111.0013 108.0468 108.0796 108.313 117.5506 121.4578 120.9917 119.5314 119.6875 120.7811 121.0357 118.5611 120.4032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 15 15 35 35 14 14 35 35 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 2 2 25 25 26 26 5 5 10 10 5 5 9 9 2 2 2 27 27 27 28 28 28 7 7 14 14 7 7 12 12 8 8 8 30 30 30 31 31 31 10 10 16 16 10 10 15 15 11 11 11 32 32 32 33 33 33 3 3 12 12 12 12 36 36 15 15 40 40 1 1 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 21 22 5 21 22 9 25 26 9 25 26 11 27 28 11 27 28 10 34 10 34 12 18 12 18 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 7 29 7 29 7 29 6 29 6 29 12 14 12 14 13 30 31 13 30 31 13 30 31 15 16 15 16 3 34 3 34 17 32 33 17 32 33 17 32 33 3 18 3 18 19 36 19 36 37 38 39 37 38 39 37 38 39 20 40 20 40 1 20 1 20 19 41 19 41 18 41 18 41 -63.337 177.4829 58.73 173.2137 54.0336 -64.7193 46.4491 -76.1196 164.1009 170.1485 47.5798 -72.1997 -175.1336 62.1955 -56.0242 61.408 -61.2629 -179.4827 -0.017 179.7447 -179.9522 -0.1905 0.002 -179.9924 179.9374 -0.057 47.1094 -74.0247 169.5748 167.7994 46.6654 -69.7351 -75.4372 163.4288 47.0283 -15.1076 162.706 105.9977 -76.1888 -135.8332 41.9803 -13.815 163.9337 110.7036 -71.5478 -133.9514 43.7972 -1.6041 -179.2094 -179.2168 3.1779 -147.7498 32.281 29.9677 -150.0015 179.1323 57.3978 -61.8744 -57.6238 -179.3584 61.3694 59.3093 -62.4253 178.3025 -179.9968 0.0145 -0.0235 179.9878 179.9992 0.2785 0.0248 -179.6959 178.5516 57.4627 -60.2864 -59.4254 179.4857 61.7366 56.7315 -64.3574 177.8935 0.0131 -179.9919 -179.9961 -0.0012 179.9902 1.7172 0.0025 -178.2704 179.7129 -60.5699 59.9859 -58.6989 61.0184 -178.4258 58.166 177.8833 -61.5609 179.988 -0.006 -0.0057 -179.9997 -179.9624 0.0032 -1.6512 178.3144 0.0115 179.9945 -179.9945 -0.0115 179.9551 -0.0276 -0.0104 -179.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 246 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11517 LenP2D= 36216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.32D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00361 0.00401 0.00479 0.00531 0.00853 0.00932 0.01358 0.01423 0.01770 0.01850 0.01935 0.01951 0.02037 0.02057 0.02078 0.02096 0.02107 0.02129 0.02134 0.02145 0.02161 0.02294 0.03402 0.03575 0.03602 0.03643 0.04279 0.04550 0.04662 0.04868 0.04880 0.05512 0.05549 0.05590 0.05631 0.06037 0.06656 0.08296 0.08392 0.08572 0.08917 0.09135 0.09517 0.10117 0.10504 0.12154 0.12234 0.12268 0.13028 0.15174 0.15880 0.15936 0.15997 0.16000 0.16000 0.16019 0.16038 0.16093 0.16468 0.18115 0.19602 0.20748 0.21915 0.22044 0.22503 0.23025 0.23408 0.24361 0.24715 0.24865 0.24960 0.25523 0.26965 0.27556 0.28319 0.29521 0.29769 0.30457 0.30615 0.31373 0.33809 0.33870 0.33924 0.33936 0.33970 0.34004 0.34006 0.34046 0.34101 0.34131 0.34241 0.34280 0.34283 0.34360 0.34483 0.35006 0.35168 0.35395 0.35428 0.35529 0.35940 0.36832 0.38486 0.38857 0.40037 0.40707 0.41768 0.44553 0.45352 0.45896 0.46111 0.46593 0.47818 0.50133 0.53379 0.55431 RFO step: Lambda=-4.17416701D-08. 1 2 0.00105183 0.00000060 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.46255 2.79932 2.79756 2.80111 2.64128 2.64305 1.92216 2.90911 2.09023 2.11976 2.88616 2.09520 2.09418 2.85731 2.13003 2.09331 2.58304 2.78404 2.91564 2.12453 2.09414 2.06991 2.76680 2.65285 2.92151 2.09372 2.09444 2.72582 2.68721 2.91772 2.09689 2.09629 2.05613 2.66667 2.64904 2.06251 2.08919 2.09090 2.09058 2.66238 2.06962 2.68157 2.06634 1.94298 1.96493 1.96688 1.90547 2.18809 2.18962 1.92744 1.88871 1.95122 1.91837 1.90485 1.87234 1.94662 1.90233 1.90477 1.91557 1.91932 1.87368 1.98125 1.93834 1.89980 1.89662 1.89634 1.84622 2.07268 2.05041 2.15986 1.98168 1.94452 1.87442 1.90040 1.89378 1.86464 2.17108 2.00479 2.10612 2.27275 2.16508 1.84535 1.95786 1.89420 1.92785 1.91865 1.89710 1.86602 1.87648 2.34207 2.06404 1.96742 1.90940 1.90634 1.91039 1.91134 1.85558 1.92512 2.10751 2.25026 1.87222 2.26553 2.14531 2.05956 2.12949 2.09384 1.94607 1.93679 1.93675 1.88130 1.88219 1.87802 2.05893 2.12577 2.09847 2.06812 2.05764 2.15742 2.08083 2.10709 2.09523 -1.10793 3.07476 1.01656 2.94725 0.84675 -1.21145 0.71885 -1.42432 2.83315 2.94581 0.80264 -1.22308 -2.95408 1.17584 -0.86048 1.11378 -1.03949 -3.07581 0.01184 3.12976 -3.12975 -0.01183 -0.00273 3.12191 3.13886 -0.01968 0.90433 -1.21343 3.02844 2.98695 0.86919 -1.17212 -1.24732 2.91810 0.87679 -0.34943 2.81441 1.76062 -1.35873 -2.46510 0.69874 -0.16003 2.92918 2.00596 -1.18801 -2.27626 0.81295 -0.01849 -3.10482 3.09937 0.01304 -2.83891 0.30451 0.32614 -2.81363 3.00172 0.87837 -1.16205 -1.10425 3.05559 1.01517 0.91914 -1.20421 3.03856 -3.12639 0.05465 0.01363 -3.08851 3.12451 0.00907 -0.01563 -3.13107 3.10955 0.97971 -1.04477 -1.06434 3.08900 1.06453 0.97259 -1.15726 3.10146 -0.00684 -3.13292 3.10264 -0.02343 3.11902 0.00354 0.02014 -3.09534 3.13110 -1.05462 1.03252 -1.02280 1.07467 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-0.00005 0.00001 -0.00004 0.00004 -0.00002 0.00006 0.00000 -0.00006 0.00000 -0.00001 0.00005 0.00026 0.00013 0.00011 0.00011 -0.00004 -0.00006 -0.00001 -0.00012 -0.00001 0.00002 -0.00004 0.00000 0.00003 -0.00008 0.00003 -0.00002 0.00003 0.00002 -0.00007 0.00001 -0.00001 -0.00006 0.00012 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00004 -0.00002 -0.00028 -0.00019 -0.00012 -0.00002 -0.00002 0.00004 -0.00001 0.00000 -0.00011 0.00010 0.00006 -0.00002 0.00006 0.00016 -0.00003 -0.00007 -0.00003 -0.00010 -0.00008 -0.00013 -0.00001 0.00014 0.00011 -0.00002 0.00003 -0.00011 0.00007 -0.00002 -0.00009 -0.00004 0.00007 0.00005 0.00003 -0.00003 0.00008 -0.00006 0.00021 -0.00017 -0.00004 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00006 -0.00005 0.00010 -0.00005 0.00004 0.00000 -0.00003 0.00000 0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00004 -0.00006 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00005 -0.00003 -0.00008 0.00011 -0.00009 0.00011 -0.00002 -0.00039 -0.00050 -0.00041 0.00016 0.00005 0.00015 0.00082 0.00080 0.00090 0.00023 0.00021 0.00031 -0.00042 -0.00042 -0.00039 0.00023 0.00022 0.00026 -0.00028 -0.00019 -0.00054 -0.00045 0.00022 0.00019 0.00048 0.00045 -0.00021 -0.00028 -0.00023 -0.00016 -0.00023 -0.00018 -0.00010 -0.00017 -0.00012 0.00043 0.00070 0.00063 0.00090 0.00045 0.00072 -0.00074 -0.00088 -0.00086 -0.00100 -0.00075 -0.00089 0.00004 0.00018 -0.00026 -0.00012 -0.00125 -0.00105 -0.00096 -0.00076 -0.00008 -0.00009 -0.00005 -0.00016 -0.00017 -0.00013 -0.00006 -0.00007 -0.00003 0.00009 0.00018 -0.00008 0.00001 0.00006 -0.00004 0.00022 0.00012 0.00042 0.00039 0.00046 0.00046 0.00043 0.00049 0.00040 0.00037 0.00043 -0.00009 -0.00006 -0.00016 -0.00013 0.00001 0.00001 0.00011 0.00011 0.00007 0.00009 0.00006 0.00010 0.00011 0.00009 0.00007 0.00009 0.00006 0.00010 0.00006 0.00006 0.00003 0.00003 -0.00003 0.00003 -0.00003 0.00002 -0.00001 0.00006 0.00003 -0.00010 -0.00007 -0.00004 -0.00001 3.46281 2.79945 2.79767 2.80122 2.64124 2.64299 1.92215 2.90899 2.09022 2.11977 2.88612 2.09520 2.09421 2.85723 2.13007 2.09329 2.58307 2.78406 2.91557 2.12454 2.09413 2.06984 2.76691 2.65281 2.92149 2.09372 2.09443 2.72585 2.68723 2.91767 2.09689 2.09629 2.05612 2.66665 2.64899 2.06246 2.08918 2.09089 2.09057 2.66236 2.06962 2.68152 2.06632 1.94270 1.96474 1.96675 1.90546 2.18806 2.18966 1.92743 1.88871 1.95110 1.91847 1.90491 1.87232 1.94669 1.90249 1.90474 1.91550 1.91929 1.87358 1.98116 1.93821 1.89978 1.89677 1.89646 1.84620 2.07271 2.05030 2.15994 1.98167 1.94443 1.87439 1.90047 1.89383 1.86467 2.17105 2.00487 2.10607 2.27296 2.16491 1.84531 1.95785 1.89423 1.92786 1.91864 1.89712 1.86597 1.87643 2.34216 2.06398 1.96746 1.90940 1.90631 1.91040 1.91136 1.85555 1.92519 2.10750 2.25021 1.87226 2.26547 2.14533 2.05953 2.12956 2.09380 1.94607 1.93680 1.93674 1.88130 1.88220 1.87800 2.05897 2.12578 2.09842 2.06809 2.05756 2.15753 2.08074 2.10720 2.09521 -1.10832 3.07426 1.01615 2.94741 0.84680 -1.21130 0.71967 -1.42352 2.83405 2.94604 0.80284 -1.22277 -2.95450 1.17542 -0.86087 1.11401 -1.03927 -3.07555 0.01156 3.12957 -3.13029 -0.01227 -0.00251 3.12210 3.13934 -0.01924 0.90411 -1.21371 3.02821 2.98679 0.86897 -1.17230 -1.24742 2.91794 0.87667 -0.34901 2.81510 1.76124 -1.35783 -2.46466 0.69946 -0.16077 2.92830 2.00510 -1.18901 -2.27702 0.81206 -0.01845 -3.10464 3.09912 0.01292 -2.84017 0.30346 0.32517 -2.81439 3.00163 0.87828 -1.16210 -1.10441 3.05542 1.01504 0.91908 -1.20428 3.03853 -3.12630 0.05483 0.01355 -3.08850 3.12457 0.00903 -0.01541 -3.13095 3.10998 0.98010 -1.04431 -1.06389 3.08942 1.06501 0.97298 -1.15689 3.10188 -0.00692 -3.13298 3.10249 -0.02356 3.11903 0.00355 0.02024 -3.09523 3.13117 -1.05453 1.03258 -1.02270 1.07478 -3.12129 1.00512 3.10261 -1.09346 -3.11448 0.02272 0.00780 -3.13819 -3.13993 -0.00263 -0.02390 3.11339 0.01044 -3.13970 -3.12683 0.00622 3.12397 -0.00914 -0.01336 3.13672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000009 0.004767 0.001052 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.647811e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 11 12 12 13 13 13 14 15 16 16 17 17 17 18 18 19 20 19 4 6 8 14 15 35 5 21 22 7 23 24 9 25 26 9 10 11 27 28 29 12 14 13 30 31 15 16 17 32 33 34 18 19 36 37 38 39 20 40 20 41 1.8323 1.4813 1.4804 1.4823 1.3977 1.3986 1.0172 1.5394 1.1061 1.1217 1.5273 1.1087 1.1082 1.512 1.1272 1.1077 1.3669 1.4733 1.5429 1.1243 1.1082 1.0953 1.4641 1.4038 1.546 1.1079 1.1083 1.4424 1.422 1.544 1.1096 1.1093 1.0881 1.4111 1.4018 1.0914 1.1056 1.1065 1.1063 1.4089 1.0952 1.419 1.0935 -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 4 4 6 14 14 15 2 2 2 5 5 21 4 4 4 7 7 23 2 2 2 9 9 25 5 5 9 2 2 2 11 11 27 6 6 7 7 7 12 8 8 8 13 13 30 10 10 15 11 11 11 17 17 32 3 3 10 3 3 12 12 12 19 13 13 13 37 37 38 15 15 20 1 1 16 18 18 19 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 6 8 8 15 35 35 5 21 22 21 22 22 7 23 24 23 24 24 9 25 26 25 26 26 9 10 10 11 27 28 27 28 28 7 29 29 12 14 14 13 30 31 30 31 31 15 16 16 17 32 33 32 33 33 10 34 34 12 18 18 19 36 36 37 38 39 38 39 39 20 40 40 16 20 20 19 41 41 111.3248 112.5823 112.6939 109.1756 125.3682 125.4562 110.4344 108.2151 111.7964 109.9146 109.1399 107.2774 111.5332 108.9955 109.1353 109.7539 109.9688 107.3541 113.5172 111.0589 108.8503 108.6685 108.6526 105.7804 118.7559 117.4799 123.751 113.5422 111.4128 107.3965 108.8849 108.5053 106.8362 124.3936 114.8659 120.6721 130.2192 124.0497 105.731 112.177 108.5294 110.4575 109.9304 108.696 106.9151 107.5143 134.1905 118.2607 112.7248 109.4008 109.2254 109.4576 109.5116 106.317 110.3015 120.7515 128.9303 107.2701 129.8054 122.9173 118.004 122.011 119.9681 111.5014 110.9697 110.9675 107.7904 107.8417 107.6028 117.9682 121.7977 120.2336 118.4945 117.8939 123.6112 119.2229 120.7273 120.048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 8 8 8 4 4 4 8 8 8 4 4 4 6 6 6 15 15 35 35 14 14 35 35 2 2 2 21 21 21 22 22 22 4 4 23 23 24 24 2 2 25 25 26 26 5 5 10 10 5 5 9 9 2 2 2 27 27 27 28 28 28 7 7 14 14 7 7 12 12 8 8 8 30 30 30 31 31 31 10 10 16 16 10 10 15 15 11 11 11 32 32 32 33 33 33 3 3 12 12 12 12 36 36 15 15 40 40 1 1 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 15 15 15 15 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 21 22 5 21 22 9 25 26 9 25 26 11 27 28 11 27 28 10 34 10 34 12 18 12 18 7 23 24 7 23 24 7 23 24 9 10 9 10 9 10 7 29 7 29 7 29 6 29 6 29 12 14 12 14 13 30 31 13 30 31 13 30 31 15 16 15 16 3 34 3 34 17 32 33 17 32 33 17 32 33 3 18 3 18 19 36 19 36 37 38 39 37 38 39 37 38 39 20 40 20 40 1 20 1 20 19 41 19 41 18 41 18 -63.4796 176.1708 58.2444 168.8648 48.5152 -69.4112 41.1872 -81.6075 162.3277 168.7825 45.9877 -70.0771 -169.2562 67.3708 -49.3018 63.8148 -59.5582 -176.2308 0.6785 179.3223 -179.3215 -0.6778 -0.1565 178.8722 179.8435 -1.1278 51.8142 -69.5245 173.517 171.1398 49.8011 -67.1574 -71.4662 167.1951 50.2365 -20.021 161.2536 100.8759 -77.8495 -141.2399 40.0346 -9.169 167.8298 114.9332 -68.068 -130.4204 46.5784 -1.0591 -177.8931 177.5809 0.7469 -162.6577 17.447 18.6862 -161.2091 171.9857 50.327 -66.5803 -63.2691 175.0722 58.1649 52.6627 -68.996 174.0967 -179.1289 3.1313 0.781 -176.9588 179.0212 0.5196 -0.8957 -179.3973 178.1642 56.133 -59.8607 -60.9823 176.9865 60.9928 55.7252 -66.306 177.7003 -0.3918 -179.5029 177.7684 -1.3427 178.7065 0.2028 1.1537 -177.35 179.3987 -60.4252 59.1589 -58.6022 61.5739 -178.8419 57.5852 177.7613 -62.6546 -178.452 1.2984 0.4431 -179.8065 -179.9066 -0.1491 -1.3712 178.3862 0.5971 -179.8907 -179.1574 0.3548 178.9955 -0.52 -0.7633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 267.64829999999984 AuxInfo=1/0/N:17,13,11,20,18,9,5,8,6,4,16,14,7,19,12,10,15,1,3,2/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClNNCCCC3CC3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s6s7;s7;s8;s10;s11;s3s10;s3s12;s12;s13;s15;s1s16;s18s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s11;s13;s13;s14;s3;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.971001 0.000000 5.842187 6.360347 0.000000 7.938430 1.466820 5.754461 0.000000 7.256000 2.460865 4.259114 1.537037 0.000000 6.716470 1.471871 6.048472 2.417665 2.917512 0.000000 5.894810 2.847228 3.605348 2.538566 1.512067 2.499661 0.000000 9.010247 1.461339 7.801706 2.415063 3.768371 2.412928 4.267985 0.000000 5.597670 2.494524 4.645857 2.816605 2.479593 1.504232 1.345130 3.769955 0.000000 5.306823 4.278735 2.216656 3.827101 2.496546 3.851271 1.440343 5.705950 2.462167 0.000000 9.436856 2.453716 8.632021 3.766311 4.904717 2.893360 5.113289 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2.801617 4.734117 5.091360 8.463339 6.101874 6.345362 6.802446 2.555042 2.440277 1.786157 0.000000 6.823541 2.159002 6.814516 2.909172 3.655221 1.127164 3.228582 2.648769 2.155872 4.520200 3.268943 5.136033 4.522650 5.751245 6.537780 5.005232 5.532882 7.595772 6.300861 7.486924 3.839244 2.752757 4.362502 4.434834 0.000000 7.082709 2.116213 6.765862 3.377861 3.811989 1.107732 3.296998 2.793041 2.141182 4.546361 2.772237 5.212219 4.262992 5.699273 6.551891 5.188722 4.966233 7.630174 6.473302 7.588424 4.199637 3.784004 4.098266 4.842845 1.782325 0.000000 9.237788 2.162847 8.353649 2.814955 4.265091 2.753729 4.697361 1.124253 4.094580 6.147290 2.183420 7.111058 2.830708 7.084767 8.398756 7.256191 4.245607 9.605237 8.603411 9.691929 3.047972 2.726649 4.773534 4.934839 2.455836 3.229127 0.000000 10.209978 2.099389 8.306530 2.603617 3.981016 3.398981 4.845142 1.108170 4.588115 6.279099 2.166540 7.483950 2.733193 6.938595 8.621780 7.923538 4.195621 9.942345 9.320672 10.253347 2.259721 3.076299 4.106960 4.667475 3.663642 3.777566 1.792674 0.000000 4.818089 3.469638 4.873019 3.881318 3.504166 2.208812 2.143754 4.666042 1.095347 2.758735 5.132879 2.931007 6.617648 4.125221 4.339687 2.725400 7.413922 5.284470 4.026590 5.148318 4.953668 4.016323 4.047395 4.247458 2.603846 2.463687 4.869107 5.535155 0.000000 9.932453 2.704236 8.686146 4.041271 4.938360 3.305312 5.247429 2.166691 4.580699 6.616949 1.107948 7.627111 2.187562 7.424957 8.823667 7.884101 2.832842 10.046347 9.212190 10.215628 4.149502 4.736466 4.800786 5.946011 3.842578 2.861926 3.092617 2.542485 5.211948 0.000000 9.094462 2.857505 8.886134 4.263526 5.285695 2.798417 5.260938 2.191860 4.252256 6.648102 1.108328 7.427551 2.171865 7.708953 8.770293 7.382478 2.772174 9.881198 8.655732 9.822826 4.675191 4.589359 5.495280 6.263004 2.847468 2.281999 2.511508 3.092098 4.675141 1.780592 0.000000 11.168091 4.199840 10.681613 5.175728 6.580041 4.709353 6.990879 2.775792 6.212174 8.457953 2.181986 9.384836 1.109628 9.400114 10.706003 9.420628 2.180958 11.888736 10.730794 11.894514 5.150928 5.278201 6.836279 7.347006 4.462534 4.614027 2.581891 3.009721 6.820533 3.100336 2.542981 0.000000 11.874259 4.136425 10.554060 5.052184 6.354643 5.049732 7.017637 2.802502 6.467007 8.469490 2.179475 9.573749 1.109307 9.209515 10.782370 9.842203 2.181416 12.055867 11.205646 12.245161 4.747548 5.469211 6.336948 7.137107 5.179732 4.930066 3.201403 2.511862 7.215526 2.522548 3.087730 1.775808 0.000000 7.458606 5.189012 2.166252 4.349154 2.828448 5.353383 2.936393 6.581612 4.263175 2.252606 7.598665 3.355705 8.974423 1.088059 3.303723 4.748457 10.094792 4.639369 5.713980 5.704782 4.738223 4.817981 2.665372 2.501079 6.106432 6.005592 7.087740 6.687202 4.813119 7.335859 7.836522 9.355757 8.985969 0.000000 6.720307 7.359659 1.017163 6.624378 5.113674 7.146234 4.634176 8.813154 5.761876 3.274729 9.747979 3.272252 11.203558 2.152679 2.154371 4.546490 12.240712 2.903392 4.895497 4.271045 7.167174 6.898854 5.110246 4.744868 7.786651 7.707087 9.224559 9.067800 5.877360 9.496245 9.797812 11.550307 11.335609 2.545022 0.000000 2.898573 5.322770 4.490943 5.383122 4.764398 4.103421 3.289073 6.503927 2.873713 3.023682 7.082742 2.204256 8.514942 4.289041 3.467156 1.091431 9.321816 3.973916 2.164439 3.462814 6.469930 5.238918 5.435668 5.132460 4.156343 4.449272 6.511245 7.351881 2.050621 7.244238 6.556778 8.585852 9.141999 5.260385 5.466772 0.000000 12.823000 6.030670 12.409709 7.202758 8.447581 6.491566 8.807785 4.761676 7.968946 10.239782 3.536833 11.152856 2.203958 11.139709 12.449632 11.175689 1.105552 13.616397 12.450092 13.610277 7.104094 7.538411 8.454878 9.331435 6.462944 6.031278 4.945629 4.863992 8.463836 3.841219 3.795766 2.531465 2.525730 11.054098 13.252812 10.347378 0.000000 11.285095 5.300145 11.418760 6.645141 7.763404 5.384145 7.832149 4.263924 6.816387 9.208728 2.843219 9.959160 2.197930 10.237700 11.299452 9.831757 1.106456 12.375424 11.039811 12.248667 6.819319 6.953976 7.852608 8.726543 5.316846 4.752449 4.432816 4.758966 7.138785 3.212426 2.588669 2.543062 3.107720 10.307407 12.313876 8.956845 1.787170 0.000000 11.975612 5.241571 11.287597 6.542627 7.563970 5.675516 7.845787 4.276434 7.039451 9.208344 2.833200 10.126512 2.197775 10.051368 11.360294 10.226450 1.106287 12.524548 11.491891 12.578628 6.514025 7.095881 7.410612 8.542446 5.926273 5.048830 4.819259 4.456764 7.506793 2.643646 3.117780 3.107528 2.550667 9.961281 12.100465 9.482255 1.787617 1.785627 0.000000 4.970075 8.865189 2.887274 8.359266 6.993098 8.196675 5.986241 10.312739 6.685108 4.535966 11.107126 3.503041 12.619448 4.206208 2.195329 3.978707 13.531280 1.095195 3.436775 2.176749 9.144612 8.431305 7.229999 6.775548 8.629612 8.632082 10.568340 10.814758 6.331952 10.958729 10.882896 12.873460 12.968747 5.052704 2.856860 5.068905 14.588861 13.380658 13.460450 0.000000 2.902856 9.265050 4.701268 9.014333 7.902668 8.250672 6.585096 10.606329 6.814575 5.380427 11.242164 3.948879 12.731943 5.686642 3.419567 3.462689 13.513911 2.180564 2.182472 1.093461 9.975162 8.926424 8.338246 7.875634 8.452843 8.559951 10.704044 11.316958 6.122714 11.228718 10.781839 12.877354 13.276188 6.723080 5.069703 4.343052 14.572192 13.163887 13.543528 2.519051 0.000000 0.5418821 0.1128480 0.0960052 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= 240 240 240 240 240 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 69117 LenC2= 11370 LenP2D= 35586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.95D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1228.40319747733 -1228.50725720288 -0.104059725554 -1228.74417295689 -0.236915754008 -1228.72889643197 0.015276524919 -1228.79685434494 -0.067957912975 -1228.79908834628 -0.002234001333 -1228.79928856898 -0.000200222701 -1228.79934133573 -0.000052766755 -1228.79934589226 -0.000004556522 -1228.79947688908 -0.000130996819 -1228.79947720889 -0.000000319812 -1228.79947717103 0.000000037861 -1228.79947747224 -0.000000301212 -1228.79947748180 -0.000000009566 -1228.79947748275 -0.000000000947 -1228.79947748280 -0.000000000053 -1228.79947748277 0.000000000033 -1228.79947748 17 1.224929004703e+03 -6.012674794224e+03 1.992541069749e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20614332e-01 1.45616356e+00 2.14228994e-03 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 17 7 7 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 0.003791819 -0.046021027 -0.009241104 0.003297162 0.004593610 0.000825188 0.026797489 0.019613986 0.006836075 0.008790784 0.007298132 0.010357033 -0.009319687 -0.001587778 -0.003301232 0.010840249 0.006174465 0.014002582 -0.004654643 0.009222703 -0.010221500 -0.003367147 0.000636856 0.016831328 -0.010724520 -0.005129265 -0.003716666 -0.025771991 -0.005774569 0.001067336 -0.010071027 -0.002103541 -0.008300583 -0.005729068 -0.023976854 -0.002622892 0.000432671 0.001201988 0.002942677 -0.001378954 0.016277351 0.000111667 0.026553648 0.005429038 0.004262481 -0.003691420 -0.007585321 -0.003525057 -0.006117332 -0.001838320 -0.000039831 0.001890637 0.002005308 0.000241482 -0.020230907 0.034040558 0.004528715 0.023915092 0.006633271 0.004236013 -0.006940776 0.002693730 -0.000082508 0.003571907 -0.005980659 -0.012775233 -0.001685549 0.005659991 0.003922572 0.006120141 0.002941588 -0.002752832 -0.004693416 -0.011637416 -0.011417848 -0.006851268 -0.004120020 0.002834202 -0.001428486 -0.008937236 -0.012965616 -0.001522579 0.006745272 -0.001230915 0.004723111 -0.005240209 0.003416964 0.002106604 0.004067818 0.004563149 0.005237459 -0.004879367 0.001554713 0.000545835 -0.002501109 -0.007794995 -0.003819369 0.006890903 -0.002908006 -0.005386138 0.001667474 -0.000041469 0.004340594 0.004196278 0.001414876 -0.004798925 -0.002372224 -0.000928659 -0.007527271 -0.002948324 0.000208097 0.003021085 -0.006496719 0.002105868 -0.000466395 0.002591898 0.006880807 0.006643959 0.002364367 0.001037205 0.003556623 -0.003816627 -0.000314083 0.046021027 0.009585647 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1228.82059368216 -1228.82060861662 -0.000014934451 -1228.82060840968 0.000000206936 -1228.82060871338 -0.000000303698 -1228.82060872323 -0.000000009848 -1228.82060872647 -0.000000003245 -1228.82060872688 -0.000000000412 -1228.82060872691 -0.000000000024 -1228.82060872688 0.000000000032 -1228.82060873 9 1.223504510372e+03 -5.946654231018e+03 1.960333609306e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.23710 0.51140 0.27280 0.51081 0.27973 0.51082 0.27739 0.51406 0.25147 0.51177 0.23670 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 Cl N N 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 -0.084264 -0.075292 -0.411404 -0.401095 -0.509444 -0.406653 0.332295 -0.332474 -0.411132 0.211942 -0.374554 0.152403 -0.350473 -0.391717 0.214292 -0.295187 -0.694192 -0.348916 -0.156145 -0.225271 0.212702 0.185569 0.220705 0.203716 0.184332 0.235599 0.165428 0.202320 0.207394 0.207265 0.202683 0.191825 0.192940 0.263910 0.308061 0.249785 0.215802 0.209455 0.211800 0.234464 0.251525 0.00000 -4.65297369e-02 1.67344044e+00 -2.20661033e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1183 4.2535 -0.0561 4.2555 -113.2564 -119.9483 -132.0286 19.1654 6.7456 0.5571 8.4881 1.7961 -10.2841 19.1654 6.7456 0.5571 48.9726 152.5982 5.8056 -2.1228 104.3958 17.4189 -17.7701 29.2078 9.9761 9.1893 -11238.8466 -2273.4971 -373.9765 502.8177 185.2353 454.1011 43.4036 11.5606 22.0494 -2347.8121 -2129.6613 -463.4857 39.7953 53.0959 83.2640 0 -1228.8206087 3.955E-9 1.843E-5 6.3106602,1.3353526,-7.6460128,14.2490331,5.0151866,0.4141838 C01 [X(C17H21Cl1N2)] -0.0465297 1.6734404 -0.0220661 @ 0.000005556 -0.000069985 -0.000016945 -0.000013554 0.000014783 0.000053500 -0.000005905 -0.000023933 -0.000001403 0.000029384 0.000027978 -0.000036493 -0.000008480 -0.000011290 0.000008544 0.000031441 -0.000030579 -0.000010551 0.000001198 0.000006830 -0.000003653 -0.000026971 -0.000010038 -0.000022170 -0.000014595 -0.000029587 0.000000574 0.000002799 0.000012293 -0.000021133 0.000007444 0.000013623 -0.000002555 0.000012561 0.000021102 0.000018782 -0.000002116 -0.000004692 0.000007359 0.000010266 -0.000017284 0.000011408 -0.000027020 0.000002772 0.000006022 -0.000000534 -0.000044734 -0.000013876 0.000004740 0.000009192 -0.000005211 -0.000005274 -0.000000398 0.000001222 -0.000005082 0.000120926 0.000017552 0.000001484 -0.000037276 -0.000008723 0.000004648 -0.000003205 0.000001612 -0.000007267 0.000001797 0.000013489 0.000008884 -0.000001467 0.000002514 -0.000002302 -0.000000736 0.000006269 -0.000004580 0.000018490 0.000000091 -0.000000737 0.000002054 -0.000011636 0.000005640 0.000013143 0.000013317 0.000004277 -0.000002425 0.000003179 -0.000006149 0.000021664 0.000003038 -0.000000566 -0.000004965 -0.000002495 -0.000007158 0.000005279 -0.000002984 -0.000002706 0.000006582 0.000005452 0.000002597 0.000000930 0.000000521 0.000006167 -0.000005857 0.000011344 0.000000788 -0.000005297 -0.000013093 0.000012939 0.000004916 -0.000001383 0.000005332 0.000003180 -0.000001002 -0.000003764 0.000006937 -0.000000511 -0.000002162 -0.000001103 -0.000005813 -0.000002709 -0.000006815 -0.000000369 -0.000008515 -0.000002804 -0.000003790 267.64829999999984 AuxInfo=1/0/N:17,13,11,20,18,9,5,8,6,4,16,14,7,19,12,10,15,1,3,2/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClNNCCCC3CC3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s6s7;s7;s8;s10;s11;s3s10;s3s12;s12;s13;s15;s1s16;s18s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s11;s13;s13;s14;s3;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000054458 EM64L-G09RevD.01 20-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21ClN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64829999999984 0 1 AuxInfo=1/0/N:17,13,11,20,18,9,5,8,6,4,16,14,7,19,12,10,15,1,3,2/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClNNCCCC3CC3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s6s7;s7;s8;s10;s11;s3s10;s3s12;s12;s13;s15;s1s16;s18s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s11;s13;s13;s14;s3;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6871.inp" -scrdir="/scratch/" chk=000054458-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000054458 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 35 14 14 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 34.9688527 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 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 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000046 0.087880 0.026098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.186793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1533.9955019285 250 576 250 77 77 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 41 41 41 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 0 267.64829999999984 AuxInfo=1/0/N:17,13,11,20,18,9,5,8,6,4,16,14,7,19,12,10,15,1,3,2/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClNNCCCC3CC3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s6s7;s7;s8;s10;s11;s3s10;s3s12;s12;s13;s15;s1s16;s18s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s11;s13;s13;s14;s3;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.196492 0.000000 5.973160 6.512727 0.000000 8.262614 1.481336 5.848157 0.000000 7.568718 2.481243 4.367186 1.539437 0.000000 6.902542 1.480406 6.201123 2.445594 2.957241 0.000000 6.095585 2.890784 3.711097 2.535435 1.527291 2.547453 0.000000 9.314296 1.482283 7.974737 2.465340 3.811343 2.466167 4.340157 0.000000 5.750652 2.502834 4.786010 2.797139 2.491910 1.512024 1.366884 3.816300 0.000000 5.444115 4.356210 2.299103 3.871487 2.565079 3.917883 1.473252 5.811958 2.505290 0.000000 9.765307 2.530738 8.890580 3.845515 4.982298 3.047696 5.271931 1.542890 4.499860 6.709749 0.000000 4.108300 5.470458 2.287948 5.132014 3.966536 4.708006 2.664541 6.884303 3.199137 1.464125 7.670877 0.000000 11.152512 3.890939 10.362247 5.008071 6.297254 4.505664 6.730237 2.563468 5.988798 8.187253 1.545997 9.169090 0.000000 6.379087 5.210396 1.397703 4.502694 2.994534 5.070300 2.541107 6.661058 3.776243 1.403830 7.624736 2.286682 9.067109 0.000000 4.595502 6.672404 1.398640 6.185393 4.843342 6.054760 3.791041 8.121237 4.550927 2.344235 8.946738 1.442443 10.449362 2.279032 0.000000 2.788040 5.868735 3.619598 5.753806 4.865495 4.802462 3.408762 7.165679 3.397217 2.658625 7.818152 1.422012 9.291279 3.695904 2.458689 0.000000 11.807279 5.100470 11.389153 6.362478 7.531697 5.486534 7.808483 3.944821 6.941671 9.221540 2.572594 10.110862 1.543990 10.141661 11.404801 10.134130 0.000000 4.111170 7.952891 2.544513 7.521653 6.227030 7.201173 5.098149 9.381896 5.690960 3.699011 10.150362 2.506841 11.660614 3.661086 1.411143 2.883539 12.559677 0.000000 1.832302 7.264932 4.142554 7.140720 6.207985 6.158334 4.779109 8.545949 4.782415 3.853148 9.152292 2.420561 10.619185 4.626531 2.763491 1.401810 11.404872 2.439389 0.000000 2.793526 8.207125 3.765694 7.936183 6.810914 7.239024 5.498499 9.566489 5.779566 4.288075 10.236870 2.855952 11.732454 4.648801 2.416819 2.486155 12.553132 1.408869 1.419025 0.000000 9.344134 2.107645 6.492514 1.106102 2.180210 3.390046 3.486252 2.610406 3.862269 4.719112 4.013841 6.063865 4.945864 5.113409 7.002214 6.789885 6.363770 8.373186 8.167646 8.890315 0.000000 8.033881 2.164857 6.094254 1.121727 2.181859 2.722090 2.876509 2.835798 3.034956 4.111037 4.301873 5.206189 5.343427 4.843757 6.302272 5.679273 6.753839 7.565162 7.025231 7.878722 1.794084 0.000000 8.192379 2.802170 4.478119 2.170318 1.108733 3.472192 2.169459 4.087431 3.090024 2.981430 5.079938 4.427976 6.385911 3.093189 5.141818 5.447753 7.533356 6.546536 6.754037 7.248968 2.440958 3.087563 0.000000 7.796007 3.430289 4.105842 2.171728 1.108191 3.908716 2.171804 4.625155 3.322345 2.719126 5.924611 4.073737 7.151152 2.801617 4.734117 5.091359 8.463339 6.101874 6.345362 6.802445 2.555041 2.440278 1.786157 0.000000 6.823540 2.159002 6.814516 2.909172 3.655222 1.127164 3.228582 2.648769 2.155872 4.520201 3.268943 5.136033 4.522649 5.751246 6.537781 5.005232 5.532883 7.595771 6.300861 7.486924 3.839244 2.752757 4.362503 4.434834 0.000000 7.082708 2.116213 6.765862 3.377860 3.811989 1.107731 3.296997 2.793042 2.141181 4.546361 2.772238 5.212219 4.262992 5.699273 6.551891 5.188721 4.966234 7.630174 6.473302 7.588423 4.199636 3.784003 4.098265 4.842844 1.782325 0.000000 9.237788 2.162847 8.353649 2.814955 4.265091 2.753730 4.697361 1.124253 4.094580 6.147291 2.183420 7.111058 2.830707 7.084767 8.398756 7.256191 4.245608 9.605237 8.603411 9.691929 3.047973 2.726648 4.773534 4.934839 2.455837 3.229128 0.000000 10.209978 2.099389 8.306531 2.603617 3.981017 3.398981 4.845142 1.108170 4.588115 6.279100 2.166539 7.483950 2.733192 6.938595 8.621781 7.923538 4.195621 9.942345 9.320672 10.253347 2.259722 3.076300 4.106960 4.667476 3.663642 3.777566 1.792674 0.000000 4.818089 3.469638 4.873020 3.881318 3.504166 2.208811 2.143755 4.666042 1.095347 2.758736 5.132879 2.931007 6.617648 4.125222 4.339688 2.725400 7.413922 5.284470 4.026590 5.148318 4.953667 4.016323 4.047395 4.247458 2.603846 2.463687 4.869107 5.535155 0.000000 9.932452 2.704236 8.686146 4.041271 4.938360 3.305312 5.247429 2.166691 4.580699 6.616949 1.107947 7.627111 2.187562 7.424957 8.823667 7.884100 2.832843 10.046347 9.212190 10.215627 4.149502 4.736466 4.800786 5.946010 3.842577 2.861926 3.092617 2.542485 5.211948 0.000000 9.094462 2.857504 8.886134 4.263526 5.285695 2.798416 5.260938 2.191860 4.252255 6.648102 1.108328 7.427551 2.171866 7.708952 8.770293 7.382477 2.772175 9.881197 8.655731 9.822825 4.675191 4.589358 5.495279 6.263003 2.847467 2.281999 2.511508 3.092097 4.675140 1.780591 0.000000 11.168091 4.199840 10.681613 5.175728 6.580041 4.709353 6.990879 2.775792 6.212174 8.457954 2.181986 9.384836 1.109628 9.400114 10.706003 9.420628 2.180958 11.888736 10.730794 11.894514 5.150928 5.278201 6.836279 7.347006 4.462534 4.614028 2.581892 3.009720 6.820533 3.100336 2.542981 0.000000 11.874259 4.136425 10.554061 5.052184 6.354644 5.049732 7.017637 2.802502 6.467007 8.469491 2.179475 9.573749 1.109306 9.209515 10.782370 9.842203 2.181416 12.055867 11.205646 12.245161 4.747549 5.469211 6.336948 7.137107 5.179732 4.930066 3.201402 2.511862 7.215526 2.522548 3.087730 1.775807 0.000000 7.458605 5.189012 2.166252 4.349155 2.828447 5.353383 2.936393 6.581612 4.263175 2.252605 7.598665 3.355705 8.974422 1.088058 3.303723 4.748457 10.094792 4.639369 5.713979 5.704781 4.738222 4.817981 2.665372 2.501079 6.106432 6.005591 7.087740 6.687203 4.813119 7.335858 7.836521 9.355757 8.985969 0.000000 6.720307 7.359660 1.017164 6.624379 5.113674 7.146234 4.634176 8.813155 5.761877 3.274729 9.747979 3.272253 11.203558 2.152679 2.154371 4.546491 12.240713 2.903392 4.895497 4.271044 7.167174 6.898854 5.110246 4.744868 7.786652 7.707087 9.224560 9.067801 5.877361 9.496245 9.797812 11.550308 11.335610 2.545023 0.000000 2.898573 5.322769 4.490942 5.383121 4.764397 4.103420 3.289073 6.503926 2.873713 3.023682 7.082742 2.204256 8.514941 4.289041 3.467156 1.091431 9.321816 3.973916 2.164439 3.462814 6.469929 5.238917 5.435667 5.132459 4.156343 4.449271 6.511244 7.351881 2.050620 7.244237 6.556777 8.585852 9.141999 5.260384 5.466772 0.000000 12.823000 6.030670 12.409709 7.202758 8.447581 6.491566 8.807785 4.761677 7.968946 10.239782 3.536833 11.152856 2.203959 11.139709 12.449632 11.175689 1.105552 13.616397 12.450093 13.610277 7.104094 7.538411 8.454878 9.331435 6.462944 6.031279 4.945629 4.863992 8.463836 3.841219 3.795767 2.531465 2.525730 11.054099 13.252813 10.347378 0.000000 11.285095 5.300145 11.418760 6.645140 7.763404 5.384144 7.832149 4.263924 6.816387 9.208728 2.843219 9.959160 2.197931 10.237700 11.299452 9.831757 1.106456 12.375424 11.039811 12.248667 6.819319 6.953975 7.852608 8.726543 5.316846 4.752449 4.432816 4.758965 7.138785 3.212426 2.588669 2.543062 3.107720 10.307406 12.313877 8.956844 1.787170 0.000000 11.975611 5.241570 11.287597 6.542626 7.563970 5.675515 7.845787 4.276435 7.039450 9.208344 2.833200 10.126511 2.197776 10.051368 11.360294 10.226450 1.106286 12.524548 11.491891 12.578628 6.514025 7.095880 7.410612 8.542446 5.926272 5.048831 4.819259 4.456763 7.506793 2.643646 3.117780 3.107528 2.550666 9.961280 12.100466 9.482254 1.787618 1.785627 0.000000 4.970075 8.865189 2.887274 8.359267 6.993098 8.196675 5.986241 10.312739 6.685108 4.535966 11.107126 3.503041 12.619447 4.206209 2.195329 3.978707 13.531280 1.095195 3.436775 2.176748 9.144612 8.431305 7.230000 6.775548 8.629612 8.632081 10.568340 10.814758 6.331952 10.958729 10.882896 12.873460 12.968747 5.052704 2.856860 5.068905 14.588861 13.380657 13.460450 0.000000 2.902856 9.265050 4.701268 9.014333 7.902668 8.250672 6.585096 10.606329 6.814575 5.380427 11.242164 3.948879 12.731943 5.686642 3.419567 3.462690 13.513912 2.180564 2.182472 1.093461 9.975162 8.926424 8.338247 7.875634 8.452843 8.559950 10.704045 11.316959 6.122714 11.228718 10.781839 12.877354 13.276189 6.723080 5.069703 4.343052 14.572192 13.163887 13.543528 2.519051 0.000000 C17H21ClN2 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 0 267.64829999999984 AuxInfo=1/0/N:17,13,11,20,18,9,5,8,6,4,16,14,7,19,12,10,15,1,3,2/CRV:4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:41ClNNCCCC3CC3C3CC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s2;s5;s2;s6s7;s7;s8;s10;s11;s3s10;s3s12;s12;s13;s15;s1s16;s18s19;s4;s4;s5;s5;s6;s6;s8;s8;s9;s11;s11;s13;s13;s14;s3;s16;s17;s17;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5418821 0.1128480 0.0960052 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= 13861 NPrTT= 69117 LenC2= 11370 LenP2D= 35586. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.95D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 239 239 239 239 239 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1228.46623037704 -1228.55183985592 -0.085609478875 -1228.75745955849 -0.205619702574 -1228.70873971566 0.048719842828 -1228.81737854823 -0.108638832571 -1228.82006713789 -0.002688589660 -1228.82043212709 -0.000364989200 -1228.82051322510 -0.000081098008 -1228.82051950368 -0.000006278579 -1228.82053542625 -0.000015922571 -1228.82053540399 0.000000022263 -1228.82053567129 -0.000000267305 -1228.82053589324 -0.000000221951 -1228.82053591402 -0.000000020777 -1228.82053591563 -0.000000001608 -1228.82053591578 -0.000000000148 -1228.82053591580 -0.000000000025 -1228.82053591582 -0.000000000014 -1228.82053592 18 1.223504724867e+03 -5.946654275192e+03 1.960333512481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129667. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 5.56D+02 1.13D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.51D+02 2.06D+00. 123 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 1.37D+00 1.71D-01. 123 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 9.21D-04 2.94D-03. 72 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.47D-07 2.85D-05. 8 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.78D-11 3.33D-07. 2 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 2.77D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 574 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.330 0.155 233.411 -8.349 7.912 119.172 440.252 -14.038 504.688 -19.975 32.441 198.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3342.100S 2017-05-20T14:21:22.000+02:00 -100.69103 -14.05235 -13.98153 -9.95640 -9.94705 -9.93842 -9.91862 -9.91666 -9.91564 -9.91446 -9.91440 -9.91225 -9.91176 -9.90846 -9.90725 -9.89367 -9.89078 -9.88916 -9.88424 -9.87896 -9.17006 -6.99575 -6.98205 -6.98190 -0.90646 -0.83781 -0.79654 -0.75075 -0.74330 -0.71524 -0.69890 -0.67790 -0.66573 -0.66097 -0.64009 -0.59337 -0.57353 -0.56294 -0.54623 -0.53792 -0.51704 -0.51049 -0.49919 -0.45300 -0.44559 -0.43585 -0.42605 -0.41482 -0.40426 -0.40285 -0.39814 -0.39363 -0.38500 -0.37789 -0.36990 -0.36568 -0.36348 -0.35128 -0.33780 -0.33484 -0.32982 -0.32688 -0.32523 -0.31694 -0.30944 -0.29934 -0.28619 -0.27854 -0.27463 -0.27322 -0.26769 -0.26333 -0.25846 -0.22000 -0.20162 -0.17379 -0.15638 -0.05685 -0.02886 -0.01726 -0.00671 0.04307 0.05284 0.07966 0.08918 0.09116 0.09950 0.10158 0.10778 0.11306 0.11711 0.12284 0.13209 0.13693 0.14217 0.14843 0.14941 0.15457 0.16065 0.16187 0.16718 0.17125 0.17909 0.18196 0.18409 0.18643 0.19230 0.19406 0.19737 0.20637 0.20694 0.21299 0.21981 0.22784 0.23459 0.24146 0.25024 0.25288 0.26572 0.26993 0.27399 0.28089 0.28646 0.28974 0.29518 0.30522 0.31005 0.31490 0.31889 0.32235 0.32578 0.33178 0.33917 0.34372 0.35049 0.35455 0.35827 0.36424 0.37378 0.37506 0.38332 0.38695 0.39316 0.40087 0.40236 0.41103 0.41287 0.42121 0.42252 0.43061 0.43541 0.43833 0.44704 0.46645 0.47598 0.48592 0.49300 0.50201 0.50583 0.51393 0.52460 0.54810 0.55132 0.55775 0.56923 0.58198 0.59232 0.60879 0.62968 0.63302 0.64764 0.65981 0.66568 0.67050 0.68951 0.69960 0.70454 0.74000 0.78553 0.79293 0.81550 0.82957 0.84195 0.84596 0.85445 0.86594 0.87896 0.90522 0.91533 0.93220 0.94256 0.95004 0.96311 0.96801 0.98704 1.00560 1.01650 1.02231 1.03125 1.04623 1.08248 1.08691 1.09142 1.10032 1.11032 1.11591 1.12059 1.13622 1.14719 1.16963 1.18057 1.18651 1.19653 1.21432 1.21662 1.23412 1.27735 1.28234 1.30181 1.33717 1.36564 1.41448 1.44174 1.47543 1.48929 1.61396 5.88674 5.92012 5.92369 8.83106 22.30544 22.47844 22.51945 22.54704 22.56267 22.58973 22.59654 22.60270 22.62537 22.65158 22.67423 22.68110 22.69363 22.69750 22.73182 22.78387 22.79824 31.49516 31.56262 217.73461 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 Cl N N 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 -0.084290 -0.075294 -0.411399 -0.401183 -0.509431 -0.406694 0.332385 -0.332432 -0.411223 0.212027 -0.374497 0.152297 -0.350437 -0.391728 0.214282 -0.295230 -0.694176 -0.348864 -0.156059 -0.225273 0.212717 0.185567 0.220689 0.203707 0.184326 0.235607 0.165422 0.202312 0.207424 0.207238 0.202667 0.191805 0.192922 0.263927 0.308063 0.249808 0.215797 0.209448 0.211791 0.234464 0.251515 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl N N C C C C C C C C C C C C C C C C C -0.084290 -0.075294 -0.103336 -0.002899 -0.085035 0.013239 0.332385 0.035302 -0.203799 0.212027 0.035408 0.152297 0.034290 -0.127801 0.214282 -0.045422 -0.057140 -0.114399 -0.156059 0.026242 0.00000 -1.37858669e-01 -1.66857710e+00 -7.60397232e-03 2.92330388e+02 1.54889202e-01 2.33411256e+02 -8.34945965e+00 7.91211248e+00 1.19172314e+02 -16.8472 -6.1912 0.0016 0.0023 0.0026 3.3864 13.2690 24.3812 42.7389 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.0615 24.3285 42.7226 53.3026 71.6570 94.3768 115.7540 126.2487 137.3178 185.7895 205.0128 216.1584 223.1895 231.9730 269.9057 288.2413 322.7999 335.5725 348.8232 351.8337 370.9079 419.9705 447.4943 472.3283 508.6229 518.0939 540.4709 574.9386 576.7592 600.6645 643.9117 689.6733 736.4746 744.2769 748.1329 771.7941 783.3964 794.5233 796.6748 808.1805 823.6471 871.1052 873.2263 896.6353 903.7109 927.9040 931.0979 958.9309 976.0902 989.4636 1019.4470 1048.2599 1059.2739 1070.8728 1079.6545 1101.1708 1110.3621 1121.1777 1129.6586 1144.0956 1148.5882 1181.2587 1197.3153 1223.5278 1229.7171 1241.7220 1252.5136 1257.6785 1278.8287 1283.2817 1286.6109 1296.9935 1305.2876 1318.6087 1334.0572 1345.7815 1360.1346 1368.8627 1388.6979 1393.1801 1396.8746 1423.2972 1448.1826 1449.5655 1460.2711 1462.2419 1462.8756 1468.5985 1474.7671 1476.5074 1481.9179 1489.1341 1537.7723 1570.1974 1626.2653 1670.7651 2775.2015 2812.9669 2841.9635 2962.4655 2968.4559 2972.4799 2976.1042 2994.5476 2999.1138 3006.0926 3021.7938 3026.4522 3043.8298 3069.6406 3071.5626 3140.6390 3147.5894 3173.6067 3186.8388 3229.7190 3614.7137 2.5832 4.5790 4.1882 1.8422 4.0007 4.0620 3.9694 3.4443 2.8981 3.9406 5.0932 2.1454 1.9153 1.4754 3.7609 4.3242 3.6901 2.7886 9.3568 3.3833 4.3265 2.8416 2.8917 2.7204 2.8709 1.5008 3.9512 4.3411 2.9514 6.4234 3.2007 6.4525 1.1170 3.6644 3.4066 3.5717 1.7829 1.5669 1.2099 1.6932 1.4686 1.9156 3.0974 1.7880 4.0341 1.3307 1.3073 2.3193 2.1262 1.8995 2.9153 2.3234 2.0301 2.6196 2.2960 1.9571 2.2898 2.0772 1.9429 1.3209 1.8595 1.7696 1.3849 1.3745 1.3364 1.5325 1.6140 1.4926 1.2533 2.0519 1.1178 2.0917 1.7180 1.4042 1.3089 1.5592 2.0712 1.5281 1.2428 4.6774 1.5344 2.3941 3.8932 1.1136 1.0846 1.0841 4.3244 1.0676 1.0786 1.0428 1.0795 1.0900 5.3396 6.7486 7.2330 7.0378 1.0716 1.0702 1.0710 1.0586 1.0594 1.0380 1.0598 1.0817 1.0861 1.0992 1.0954 1.0929 1.1033 1.1007 1.0994 1.0897 1.0899 1.0960 1.0921 1.0975 1.0810 0.0000 0.0016 0.0045 0.0031 0.0121 0.0213 0.0313 0.0323 0.0322 0.0801 0.1261 0.0591 0.0562 0.0468 0.1614 0.2117 0.2265 0.1850 0.6708 0.2468 0.3507 0.2953 0.3412 0.3576 0.4376 0.2374 0.6800 0.8455 0.5785 1.3655 0.7819 1.8083 0.3570 1.1960 1.1234 1.2535 0.6447 0.5828 0.4524 0.6516 0.5870 0.8565 1.3916 0.8469 1.9411 0.6750 0.6677 1.2566 1.1935 1.0957 1.7851 1.5042 1.3421 1.7699 1.5768 1.3982 1.6634 1.5384 1.4608 1.0187 1.4454 1.4548 1.1697 1.2124 1.1907 1.3922 1.4919 1.3910 1.2076 1.9909 1.0902 2.0731 1.7245 1.4385 1.3724 1.6638 2.2575 1.6870 1.4121 5.3489 1.7641 2.8575 4.8106 1.3786 1.3627 1.3658 5.4525 1.3567 1.3822 1.3394 1.3967 1.4241 7.4395 9.8033 11.2707 11.5750 4.8626 4.9895 5.0965 5.4737 5.5000 5.4036 5.5307 5.7153 5.7558 5.8521 5.8934 5.8978 6.0225 6.1109 6.1113 6.3328 6.3621 6.5038 6.5345 6.7453 8.3217 0.1215 0.7801 0.2846 0.1401 0.3947 0.2007 0.3042 1.2162 3.7511 0.8023 0.0342 0.5652 0.9138 0.9562 1.0577 1.3585 0.6110 8.0610 3.8209 1.6835 0.1495 11.8833 5.8919 6.3624 18.8380 63.8212 5.4898 7.8334 20.6283 11.2504 0.3486 18.4263 5.4343 4.9431 4.4521 18.7805 39.4489 37.8797 3.5246 19.6228 4.8432 22.4844 35.0292 7.4133 15.2276 0.5821 5.2124 22.2509 3.7947 3.3363 4.2191 13.4306 2.9694 5.5751 2.1357 30.7142 40.5103 33.5336 10.1214 3.8463 15.6009 6.7989 12.1397 2.2591 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