Gaussian 09 GINC-KIMIK2079 CBGUSER 000183594 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 337.0648063999998 0 1 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24250.inp" -scrdir="/scratch/" chk=000183594.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000183594 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 35 35 19 19 16 16 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 3 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 20 20 22 18 21 22 22 15 19 22 8 9 33 15 16 10 11 23 12 15 24 13 25 26 14 27 28 14 29 30 31 32 17 18 19 34 20 21 21 35 36 1.7165 1.7046 1.3409 1.3442 1.2048 1.381 1.4239 1.4395 1.5207 1.0399 1.4473 1.4331 1.5557 1.5379 1.1137 1.5293 1.528 1.1209 1.5294 1.1075 1.1112 1.531 1.1117 1.109 1.5321 1.1067 1.1074 1.1082 1.1069 1.4118 1.4113 1.3925 1.0929 1.4012 1.4118 1.3913 1.0951 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 8 8 9 7 7 15 7 7 7 10 10 11 9 9 9 12 12 15 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 5 5 8 8 8 17 16 16 19 1 1 16 6 6 17 18 18 21 2 2 19 3 3 3 4 4 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 9 33 33 15 16 16 10 11 23 11 23 23 12 15 24 15 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 8 10 10 17 18 18 19 34 34 16 20 20 17 21 21 21 35 35 19 20 20 4 6 36 6 36 36 118.9263 106.1508 107.4339 109.6807 111.6038 116.4983 124.5951 104.4607 107.0631 109.9371 114.7595 110.6028 109.774 116.1717 102.7437 109.2958 112.862 107.8944 107.5152 112.1389 109.2044 109.9688 110.7094 109.6877 104.8818 113.5218 109.0889 108.7113 109.7398 109.4604 106.0426 110.3134 110.5119 109.6945 110.2824 110.1001 105.8477 110.755 110.1035 109.7546 110.0607 110.2893 105.7616 123.5153 129.6258 106.761 119.1223 122.0214 118.753 119.5634 119.4615 120.975 122.0114 116.8009 121.1747 124.9862 113.5953 121.4006 119.8707 120.1128 120.0117 119.9494 120.8519 119.1982 103.9153 101.562 113.9719 105.0344 113.8408 116.9431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 19 19 19 9 9 33 33 8 8 8 33 33 33 7 7 16 16 7 7 15 15 7 7 7 11 11 11 23 23 23 7 7 7 10 10 10 23 23 23 9 9 9 15 15 15 24 24 24 9 9 12 12 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 8 8 18 18 8 8 17 17 16 16 34 34 1 1 16 16 6 6 17 17 18 18 35 35 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 22 22 22 8 8 8 8 9 9 9 9 9 9 15 15 15 15 16 16 16 16 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 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 17 21 3 4 36 15 16 15 16 10 11 23 10 11 23 5 10 5 10 17 18 17 18 12 15 24 12 15 24 12 15 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 5 8 5 8 5 8 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 19 34 19 34 1 20 1 20 6 21 6 21 21 35 21 35 2 20 2 20 2 19 2 19 16.4345 -165.0935 155.2451 -96.7489 30.552 9.4026 -142.2134 -107.8839 100.5002 -23.8379 98.2745 -142.5305 91.9377 -145.9499 -26.755 -173.9092 9.3788 -25.0284 158.2596 137.655 -46.0867 -9.8707 166.3875 152.3265 28.6175 -85.343 35.4133 -88.2957 157.7438 -89.4343 146.8567 32.8962 -159.6372 77.2706 -37.3067 -44.2192 -167.3114 78.1113 81.0626 -42.0295 -156.6068 -39.5318 -162.2439 82.5444 78.7596 -43.9526 -159.1642 -162.5968 74.691 -40.5206 160.0989 -23.4606 34.2174 -149.3421 -84.6468 91.7937 57.7885 -64.4301 179.2364 -179.9718 57.8097 -58.5238 -64.7017 173.0797 56.7462 52.5941 -69.3659 174.6071 174.9466 52.9866 -63.0404 -69.0652 168.9748 52.9478 -62.0533 59.9318 176.2473 60.3003 -177.7146 -61.3991 176.74 -61.2749 55.0406 176.2433 -3.8957 -0.1383 179.7227 0.7703 -177.8772 177.0418 -1.6056 179.9406 1.5812 0.0818 -178.2777 -176.7981 2.4086 1.917 -178.8763 0.4131 -179.8166 178.9465 -1.2832 179.3 -0.4681 0.0926 -179.6755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 12011 LenP2D= 37660. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.04D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00483 0.00528 0.00634 0.00759 0.00938 0.01360 0.01375 0.01506 0.01769 0.01889 0.02023 0.02040 0.02046 0.02082 0.02119 0.02141 0.02150 0.02291 0.02390 0.02575 0.03551 0.03695 0.03953 0.04063 0.04307 0.04687 0.04802 0.04993 0.05293 0.05468 0.05654 0.05911 0.06425 0.07502 0.07654 0.07963 0.08074 0.08210 0.08286 0.08323 0.09629 0.09801 0.12013 0.12072 0.14880 0.15758 0.15945 0.16020 0.17068 0.17385 0.19151 0.20037 0.22299 0.23067 0.23404 0.23647 0.24345 0.24610 0.24854 0.24979 0.24990 0.25243 0.26364 0.26541 0.27474 0.27942 0.28302 0.28454 0.28821 0.29178 0.29232 0.29884 0.31496 0.32278 0.32428 0.32518 0.32698 0.32814 0.32860 0.32881 0.32924 0.32966 0.32990 0.34038 0.34360 0.34534 0.36276 0.37070 0.37624 0.38689 0.40927 0.41290 0.42303 0.43981 0.44411 0.45597 0.46340 0.47250 0.49196 0.51836 0.56491 0.96435 RFO step: Lambda=-2.94634421D-07. 1 2 0.00053418 0.00000045 0.00000029 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.44034 3.40665 2.65332 2.71929 2.38073 2.67875 2.66218 2.78165 2.86650 1.96306 2.66640 2.68077 2.94097 2.91760 2.08815 2.91589 2.91343 2.10139 2.92046 2.08778 2.09457 2.92121 2.09060 2.09371 2.92214 2.09779 2.09010 2.09470 2.09057 2.68123 2.67657 2.65892 2.06342 2.65893 2.67312 2.65596 2.06490 2.08831 2.05470 1.79725 1.86929 1.93201 1.96716 2.10038 2.19588 1.81667 1.91273 1.88076 1.97230 1.94900 1.92699 2.03736 1.77048 1.90288 1.98851 1.89877 1.85475 1.95540 1.89844 1.89851 1.94758 1.90191 1.85895 1.97106 1.89209 1.89379 1.92700 1.90493 1.87212 1.92519 1.92165 1.91260 1.91295 1.92759 1.86295 1.93865 1.91428 1.90814 1.90778 1.93079 1.86265 2.19265 2.23215 1.85829 2.07793 2.14428 2.06093 2.10640 2.06807 2.10857 2.11338 2.04737 2.12150 2.14662 2.03889 2.09670 2.08662 2.10054 2.09548 2.10332 2.08751 2.09215 1.85761 1.85551 1.93064 1.92962 1.88440 2.00115 0.45120 -2.73757 2.81569 -1.45820 0.67676 0.29189 -2.64941 -1.74606 1.59583 -0.55056 1.56357 -2.62215 1.44231 -2.72675 -0.62929 -3.03192 0.09594 -0.10369 3.02417 2.28646 -0.86588 -0.62683 2.50402 2.77339 0.60172 -1.35039 0.69953 -1.47215 2.85893 -1.48551 2.62601 0.67390 -2.85825 1.26361 -0.75454 -0.84098 -3.00231 1.26273 1.35591 -0.80542 -2.82357 -0.72670 -2.86781 1.38759 1.32946 -0.81164 -2.83943 -2.88821 1.25387 -0.77392 2.69742 -0.43002 0.49316 -2.63428 -1.59737 1.55837 1.03014 -1.08327 -3.12727 -3.11948 1.05029 -0.99371 -1.07158 3.09819 1.05418 0.89128 -1.21955 3.02687 3.01279 0.90195 -1.13480 -1.21669 2.95566 0.91890 -1.05081 1.06385 3.10997 1.06778 -3.10075 -1.05463 3.11550 -1.05303 0.99309 3.11520 -0.04493 -0.01616 3.10689 -0.07490 3.11445 3.05605 -0.03779 -3.13224 0.05804 0.02833 -3.06458 -3.04619 0.05996 0.04937 -3.12765 0.02110 3.14095 3.11694 -0.04640 3.11338 -0.00666 0.00712 -3.11293 -0.00001 -0.00001 -0.00010 0.00034 0.00005 0.00005 -0.00005 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00003 0.00004 0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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-0.00003 -0.00012 0.00036 -0.00006 0.00024 -0.00018 -0.00029 0.00013 -0.00019 0.00023 3.44031 3.40653 2.65298 2.72043 2.38073 2.67888 2.66193 2.78166 2.86664 1.96303 2.66641 2.68071 2.94098 2.91759 2.08818 2.91595 2.91348 2.10144 2.92044 2.08776 2.09456 2.92121 2.09061 2.09370 2.92212 2.09774 2.09009 2.09465 2.09054 2.68115 2.67666 2.65893 2.06344 2.65883 2.67307 2.65592 2.06495 2.08829 2.05466 1.79713 1.86931 1.93195 1.96720 2.10037 2.19580 1.81676 1.91260 1.88070 1.97234 1.94905 1.92699 2.03733 1.77038 1.90292 1.98848 1.89884 1.85480 1.95545 1.89850 1.89848 1.94758 1.90180 1.85898 1.97095 1.89231 1.89377 1.92697 1.90486 1.87215 1.92517 1.92162 1.91256 1.91299 1.92756 1.86303 1.93862 1.91422 1.90816 1.90775 1.93078 1.86275 2.19260 2.23214 1.85835 2.07812 2.14410 2.06091 2.10638 2.06824 2.10842 2.11328 2.04750 2.12147 2.14652 2.03893 2.09677 2.08671 2.10049 2.09544 2.10333 2.08759 2.09206 1.85741 1.85574 1.93096 1.92954 1.88397 2.00130 0.45300 -2.73589 2.81548 -1.45855 0.67588 0.29197 -2.64915 -1.74586 1.59620 -0.55065 1.56352 -2.62232 1.44215 -2.72687 -0.62952 -3.03201 0.09585 -0.10395 3.02391 2.28604 -0.86638 -0.62706 2.50370 2.77329 0.60176 -1.35038 0.69950 -1.47204 2.85901 -1.48560 2.62605 0.67391 -2.85812 1.26366 -0.75454 -0.84079 -3.00220 1.26279 1.35619 -0.80522 -2.82342 -0.72690 -2.86805 1.38721 1.32908 -0.81207 -2.83999 -2.88850 1.25354 -0.77439 2.69747 -0.42998 0.49333 -2.63412 -1.59731 1.55843 1.03002 -1.08341 -3.12747 -3.11949 1.05026 -0.99380 -1.07163 3.09812 1.05406 0.89158 -1.21917 3.02716 3.01327 0.90252 -1.13433 -1.21623 2.95621 0.91935 -1.05096 1.06360 3.10981 1.06761 -3.10102 -1.05481 3.11544 -1.05319 0.99302 3.11510 -0.04511 -0.01617 3.10680 -0.07490 3.11451 3.05596 -0.03782 -3.13224 0.05816 0.02841 -3.06438 -3.04616 0.05991 0.04935 -3.12778 0.02146 3.14089 3.11718 -0.04658 3.11310 -0.00653 0.00693 -3.11270 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000027 0.002656 0.000534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.370007e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 16 16 17 17 18 19 20 20 22 18 21 22 22 15 19 22 8 9 33 15 16 10 11 23 12 15 24 13 25 26 14 27 28 14 29 30 31 32 17 18 19 34 20 21 21 35 36 1.8205 1.8027 1.4041 1.439 1.2598 1.4175 1.4088 1.472 1.5169 1.0388 1.411 1.4186 1.5563 1.5439 1.105 1.543 1.5417 1.112 1.5454 1.1048 1.1084 1.5458 1.1063 1.1079 1.5463 1.1101 1.106 1.1085 1.1063 1.4188 1.4164 1.407 1.0919 1.407 1.4146 1.4055 1.0927 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 19 8 8 9 7 7 15 7 7 7 10 10 11 9 9 9 12 12 15 9 9 9 13 13 25 10 10 10 14 14 27 11 11 11 14 14 29 12 12 12 13 13 31 5 5 8 8 8 17 16 16 19 1 1 16 6 6 17 18 18 21 2 2 19 3 3 3 4 4 6 6 7 7 7 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 9 33 33 15 16 16 10 11 23 11 23 23 12 15 24 15 24 24 13 25 26 25 26 26 14 27 28 27 28 28 14 29 30 29 30 30 13 31 32 31 32 32 8 10 10 17 18 18 19 34 34 16 20 20 17 21 21 21 35 35 19 20 20 4 6 36 6 36 36 117.7254 102.9751 107.1023 110.6963 112.7101 120.3427 125.8145 104.0874 109.5914 107.7597 113.0042 111.6693 110.4084 116.7322 101.4413 109.027 113.9334 108.7914 106.2691 112.0361 108.7727 108.7767 111.5882 108.9714 106.5102 112.9336 108.4089 108.5063 110.4088 109.1443 107.2644 110.3052 110.1022 109.584 109.604 110.4427 106.7394 111.0762 109.6801 109.3283 109.3077 110.6259 106.7222 125.6296 127.8928 106.4723 119.0566 122.858 118.0826 120.6876 118.4918 120.8119 121.0876 117.3057 121.5531 122.9925 116.82 120.1323 119.5545 120.3522 120.0622 120.5112 119.6057 119.8715 106.433 106.313 110.6177 110.5593 107.9682 114.6577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 19 19 19 9 9 33 33 8 8 8 33 33 33 7 7 16 16 7 7 15 15 7 7 7 11 11 11 23 23 23 7 7 7 10 10 10 23 23 23 9 9 9 15 15 15 24 24 24 9 9 12 12 24 24 9 9 9 25 25 25 26 26 26 10 10 10 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 8 8 18 18 8 8 17 17 16 16 34 34 1 1 16 16 6 6 17 17 18 18 35 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 19 19 22 22 22 8 8 8 8 9 9 9 9 9 9 15 15 15 15 16 16 16 16 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 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 17 21 3 4 36 15 16 15 16 10 11 23 10 11 23 5 10 5 10 17 18 17 18 12 15 24 12 15 24 12 15 24 13 25 26 13 25 26 13 25 26 14 27 28 14 27 28 14 27 28 5 8 5 8 5 8 14 29 30 14 29 30 14 29 30 13 31 32 13 31 32 13 31 32 12 31 32 12 31 32 12 31 32 19 34 19 34 1 20 1 20 6 21 6 21 21 35 21 35 2 20 2 20 2 19 2 25.8521 -156.851 161.3273 -83.5486 38.7753 16.7239 -151.7999 -100.0421 91.4342 -31.5448 89.586 -150.2383 82.6381 -156.2312 -36.0554 -173.7163 5.4968 -5.941 173.2721 131.0043 -49.6114 -35.9145 143.4698 158.9037 34.4761 -77.3716 40.0799 -84.3477 163.8046 -85.1132 150.4592 38.6115 -163.7654 72.3993 -43.2321 -48.1843 -172.0196 72.349 77.6879 -46.1474 -161.7788 -41.637 -164.3131 79.5033 76.1726 -46.5035 -162.6871 -165.4824 71.8415 -44.3421 154.5511 -24.6384 28.2562 -150.9333 -91.5227 89.2878 59.0229 -62.0668 -179.1796 -178.7331 60.1772 -56.9356 -61.3973 177.513 60.4002 51.0666 -69.8753 173.4271 172.62 51.6781 -65.0195 -69.7111 169.347 52.6494 -60.2068 60.954 178.1881 61.1794 -177.6597 -60.4256 178.5052 -60.334 56.9001 178.4879 -2.5744 -0.9259 178.0118 -4.2914 178.4449 175.0986 -2.1652 -179.464 3.3253 1.6231 -175.5876 -174.534 3.4357 2.829 -179.2013 1.2087 179.9629 178.5873 -2.6584 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 337.0648063999998 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.343992 0.000000 7.837062 4.464133 0.000000 7.270813 4.903668 2.114665 0.000000 5.273797 6.753303 5.617236 4.685626 0.000000 5.865091 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0.90802 0.89452 0.86494 0.18398 0.11551 0.12097 1.17426 0.81424 0.72191 0.64592 0.90832 0.86809 0.89511 0.18798 0.10754 0.11989 1.17427 0.81427 0.72212 0.62214 0.89523 0.86701 0.90725 0.15263 0.07099 0.15578 1.17427 0.81426 0.72242 0.62567 0.91817 0.89332 0.85628 0.21355 0.13643 0.05336 1.17454 0.81392 0.79209 0.26701 0.92010 0.81408 0.75956 0.07461 0.10815 0.15921 1.17432 0.81398 0.76277 0.26467 0.82488 0.93440 0.83074 -0.12429 -0.41149 0.16112 1.17422 0.81403 0.74261 0.56070 0.90024 0.94727 0.82457 0.06246 0.21279 0.24775 1.17428 0.81389 0.73886 0.70781 0.90994 0.82822 0.88242 0.19197 -0.04971 0.25378 1.17433 0.81389 0.77106 0.24804 0.90223 0.81823 0.85590 -0.08529 -0.20617 0.17042 1.17433 0.81402 0.75008 0.50203 0.89589 0.94213 0.79781 -0.00757 0.12321 0.19726 1.17426 0.81393 0.74004 0.69291 0.81564 0.95143 0.86472 -0.02833 0.17272 0.23741 1.17462 0.81402 0.81453 0.39732 0.78893 0.74551 0.88029 0.09090 0.07092 0.11146 0.51477 0.23456 0.50652 0.23435 0.51411 0.26109 0.51041 0.26982 0.50872 0.25342 0.51391 0.27862 0.51464 0.29297 0.51429 0.27527 0.51333 0.27548 0.51455 0.27093 0.50064 0.21789 0.50653 0.20166 0.50721 0.21669 0.50801 0.26538 5.9126 -1.7488 -1.0556 6.2555 -137.1219 -143.2226 -143.6501 4.1405 2.4305 0.5394 4.2096 -1.8911 -2.3186 4.1405 2.4305 0.5394 171.6345 85.0804 -4.0381 30.4016 -7.7265 -22.2052 18.1972 32.1555 -13.3025 20.9217 -7209.6325 -3150.9754 -752.9315 -12.8490 104.6763 -51.9945 -33.5393 134.1817 -0.9658 -1724.8198 -1301.2503 -660.5075 -10.1741 46.6460 -57.3211 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.0648063999998 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522104 0.000000 8.088268 4.728789 0.000000 7.248983 5.291637 2.277117 0.000000 5.162898 6.869224 5.787724 4.463604 0.000000 6.034446 2.983472 2.251052 2.340747 4.933169 0.000000 3.119594 6.937969 7.833324 6.232312 3.608036 6.083408 0.000000 3.149268 6.063090 6.559826 5.120916 2.376797 4.927532 1.471988 0.000000 4.584650 8.183475 8.370626 6.535494 3.597277 6.894426 1.516885 2.338879 0.000000 5.026731 8.352367 7.981746 6.282354 2.519907 6.789192 2.423264 2.366743 1.556297 0.000000 5.557632 8.313487 8.108816 6.042872 4.126059 6.750442 2.501042 3.120364 1.543925 2.585304 0.000000 6.553122 9.429676 8.325845 6.508647 3.026466 7.486190 3.835283 3.708016 2.638824 1.543025 3.010919 0.000000 6.969207 9.532054 8.649953 6.490162 4.542418 7.628678 3.867175 4.274442 2.561747 2.971774 1.545443 2.549502 0.000000 7.196416 9.469188 8.028344 5.980026 3.632451 7.298203 4.258037 4.189322 3.016201 2.574771 2.537347 1.545838 1.546331 0.000000 4.386118 6.967421 6.565020 5.050825 1.259827 5.349307 2.400288 1.411000 2.398095 1.541719 3.155729 2.586107 3.827288 3.275823 0.000000 2.825497 4.644850 5.644295 4.504499 2.979825 3.772438 2.507778 1.418605 3.642865 3.749715 4.135147 4.985356 5.365251 5.291100 2.519116 0.000000 4.127150 4.109736 4.259459 3.133361 2.983579 2.482199 3.653702 2.445540 4.496371 4.429805 4.618732 5.352775 5.646769 5.397024 3.025462 1.418844 0.000000 1.820550 4.090321 6.300635 5.507587 4.247432 4.220183 3.107980 2.489757 4.523372 4.817373 5.146052 6.193414 6.513939 6.589730 3.740215 1.416381 2.431314 0.000000 4.620162 2.800025 3.557906 3.103743 4.227934 1.417533 4.855503 3.739993 5.834317 5.827075 5.891853 6.745825 6.950134 6.732688 4.400542 2.455727 1.407038 2.804039 0.000000 2.764848 2.780032 5.869703 5.496868 5.223414 3.708705 4.449261 3.775500 5.846627 6.134300 6.295301 7.438219 7.657591 7.720198 4.934859 2.464072 2.821457 1.407046 2.440636 0.000000 4.082418 1.802724 4.569545 4.453650 5.213986 2.412426 5.174188 4.260382 6.402795 6.558504 6.616213 7.675351 7.848817 7.782533 5.199783 2.842147 2.445202 2.430226 1.414555 1.405472 0.000000 6.845553 4.318318 1.404078 1.438986 4.523405 1.408763 6.432346 5.163983 6.978980 6.629670 6.770805 7.063818 7.389008 6.819511 5.208959 4.289920 2.891294 5.065739 2.419117 4.831073 3.659792 0.000000 4.924556 9.048006 9.465915 7.635653 4.549051 7.940266 2.131785 3.249227 1.105001 2.216548 2.189647 3.127252 2.964377 3.621767 3.345370 4.540103 5.520130 5.223733 6.826599 6.578444 7.277835 8.070931 0.000000 4.929582 8.779485 8.679231 7.148560 3.014229 7.449881 2.797961 2.830545 2.187928 1.112009 3.515059 2.173229 3.903243 3.507810 2.138700 4.192291 5.053951 5.050762 6.401828 6.412669 6.990657 7.337477 2.426271 0.000000 5.700658 8.576370 8.765262 6.697293 5.134152 7.265950 2.833958 3.774359 2.168449 3.521744 1.104808 4.025781 2.205771 3.511463 4.099459 4.643602 5.210779 5.442732 6.371347 6.534473 6.944234 7.440832 2.426100 4.315653 0.000000 5.382815 7.421952 7.066185 4.984980 3.716990 5.721057 2.600587 2.788034 2.171153 2.921696 1.108396 3.394833 2.175016 2.776991 2.928313 3.512885 3.738522 4.625440 4.953879 5.634436 5.773962 5.745162 3.076414 3.949359 1.773458 0.000000 6.931075 9.471584 8.004445 6.360426 2.696333 7.397143 4.516695 4.060407 3.544568 2.164021 3.966820 1.106300 3.508985 2.192313 2.718596 5.211968 5.423269 6.457777 6.763018 7.633950 7.764910 6.820470 4.104971 2.566420 5.029269 4.145486 0.000000 7.106586 10.409863 9.431906 7.608521 4.029151 8.565688 4.377880 4.515046 3.039158 2.166502 3.513340 1.107942 2.864891 2.177270 3.502508 5.870940 6.371208 6.981584 7.773505 8.287622 8.633943 8.168940 3.139801 2.388643 4.369994 4.150660 1.782968 0.000000 7.386699 10.435428 9.721447 7.584129 5.272363 8.655136 4.278472 4.914421 2.831684 3.294225 2.190894 2.800707 1.110103 2.185260 4.466856 6.122507 6.567878 7.178182 7.899116 8.399334 8.719030 8.443655 2.811394 3.994763 2.553827 3.098491 3.837836 2.669132 0.000000 7.706310 9.800408 8.705933 6.463677 5.270349 7.791335 4.662855 5.033330 3.513341 4.009820 2.181188 3.512298 1.106031 2.192978 4.670079 5.954084 6.053606 7.109460 7.257314 8.139862 8.206772 7.523177 3.925651 4.985855 2.523473 2.507595 4.357137 3.847471 1.778454 0.000000 7.067394 8.701857 6.970337 4.906964 3.146502 6.359461 4.323091 3.949088 3.384410 2.905259 2.778686 2.184588 2.180209 1.108465 3.050025 4.823234 4.667454 6.196408 5.931766 7.196849 7.084842 5.799716 4.221993 3.935260 3.788936 2.556931 2.476891 3.088977 3.097854 2.526119 0.000000 8.285055 10.443920 8.640742 6.600680 4.456645 8.131492 5.342718 5.271314 4.036881 3.517544 3.505002 2.178419 2.195499 1.106280 4.268481 6.357946 6.376167 7.676186 7.678857 8.787693 8.789704 7.521506 4.500013 4.316878 4.368966 3.780058 2.555470 2.456967 2.534947 2.523361 1.777139 0.000000 2.628125 7.243537 8.513369 7.070907 4.104169 6.707630 1.038808 2.035984 2.119870 2.822647 3.378671 4.325579 4.655589 5.005092 2.919483 2.960766 4.282016 3.196992 5.394480 4.575955 5.513512 7.123646 2.308983 2.783170 3.614368 3.619270 4.956303 4.707824 4.891676 5.528087 5.175109 6.052919 0.000000 4.988103 4.977098 4.036355 2.492283 2.483206 2.749885 3.865542 2.644069 4.343569 4.105373 4.266749 4.746466 5.047893 4.629347 2.747501 2.164138 1.091915 3.416618 2.178521 3.912466 3.439091 2.638000 5.433276 4.875122 4.998437 3.330114 4.748555 5.821737 6.036262 5.390848 3.782331 5.531382 4.630957 0.000000 2.875624 2.910620 6.712534 6.512142 6.217338 4.580879 5.153764 4.660786 6.622603 6.989762 7.141439 8.361251 8.560392 8.698983 5.873282 3.451653 3.914144 2.174301 3.432162 1.092698 2.169789 5.781415 7.245606 7.169263 7.280923 6.551072 8.584932 9.154870 9.243453 9.056351 8.227410 9.780258 5.119412 5.005123 0.000000 6.604517 4.758917 2.070123 2.067130 3.786551 2.122456 6.177146 4.794771 6.668600 6.101772 6.651283 6.514451 7.209116 6.467357 4.644354 4.063326 2.792194 4.926315 2.648678 4.876986 3.887842 1.105088 7.748523 6.713182 7.434580 5.715551 6.144592 7.605632 8.214705 7.478193 5.493982 7.156315 6.793006 2.465850 5.852232 0.000000 0.3094245 0.1561338 0.1138292 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= 253 254 254 254 255 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 14196 NPrTT= 71378 LenC2= 11959 LenP2D= 37382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 254 254 255 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1919.81511697253 -1919.78090414730 0.034212825235 -1920.07564968323 -0.294745535931 -1920.04302820433 0.032621478901 -1920.20154275789 -0.158514553563 -1920.20609160279 -0.004548844905 -1920.20761723625 -0.001525633461 -1920.20776765421 -0.000150417955 -1920.20777321893 -0.000005564725 -1920.20774422103 0.000028997908 -1920.20774656735 -0.000002346323 -1920.20774494779 0.000001619560 -1920.20774750943 -0.000002561638 -1920.20774760815 -0.000000098727 -1920.20774760926 -0.000000001107 -1920.20774760950 -0.000000000236 -1920.20774760951 -0.000000000012 -1920.20774760948 0.000000000028 -1920.20774761 18 1.914308139000e+03 -8.872174508258e+03 2.865929574935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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. 2.32617647e+00 -6.88041786e-01 -4.15309314e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 9 9 8 8 7 7 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 0.020679306 -0.044770988 -0.008940488 -0.047567269 -0.003743139 0.012599030 -0.050001738 0.033483825 -0.028403529 0.047955391 0.036559920 0.041601454 -0.032795310 0.065730007 -0.031747597 -0.000601029 -0.000737556 -0.010223492 0.020915076 -0.018397387 -0.003340792 -0.002032892 0.017081362 0.008258226 -0.002731901 -0.002643590 0.001282579 0.005069010 -0.006642943 -0.002305483 -0.000839594 -0.001317352 0.006413163 0.005365759 0.009822488 -0.008980965 0.002242619 0.004389270 0.009559261 0.001501258 0.007201203 0.002431815 0.020337037 -0.073035412 0.024407305 0.006386020 0.004660881 -0.010729369 0.002635868 0.004049983 0.000793917 -0.013951383 0.029085100 0.004782713 -0.002443351 -0.012347873 0.001572585 -0.000948655 -0.004474461 0.002077340 0.036332846 0.001345829 -0.008739728 -0.005164407 -0.041783792 -0.004876515 -0.006460005 0.001077779 0.000352194 -0.004464414 0.001287792 0.004451772 -0.000331345 -0.000793037 -0.002269665 0.001351305 0.000617263 -0.003626506 0.000115884 -0.002934145 0.000470164 -0.000272751 -0.000091385 0.001477797 0.001845768 -0.000227546 -0.001952745 -0.000220204 -0.000366225 -0.000003885 -0.000990445 -0.001177773 0.000781871 0.000355087 -0.000135432 -0.001208647 -0.000861970 0.001393131 0.002437225 -0.000090255 -0.002394451 0.000785698 0.000928984 0.000863094 -0.000590095 -0.001248301 -0.000634442 0.001403392 0.073035412 0.017758260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1920.24465961383 -1920.24468304857 -0.000023434736 -1920.24468239562 0.000000652948 -1920.24468324902 -0.000000853401 -1920.24468331039 -0.000000061365 -1920.24468331969 -0.000000009301 -1920.24468332142 -0.000000001726 -1920.24468332153 -0.000000000112 -1920.24468332152 0.000000000006 -1920.24468332 9 1.913055988210e+03 -8.806504533068e+03 2.833694248525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 230878 IEndB= 230878 NGot= 402653184 MDV= 402508907 LenX= 402508907 LenY= 402438770 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731150 -100.723182 -24.301078 -24.292220 -18.844829 -18.762469 -14.084692 -14.049479 -10.129732 -10.021444 -10.012761 -9.996227 -9.995039 -9.992630 -9.957650 -9.952786 -9.947798 -9.932990 -9.908004 -9.904671 -9.902809 -9.900187 -9.210116 -9.201961 -7.036037 -7.028294 -7.021930 -7.021850 -7.013882 -7.013128 -1.163701 -1.101653 -1.026571 -0.984019 -0.935713 -0.852253 -0.817200 -0.801774 -0.772582 -0.754080 -0.716326 -0.712796 -0.690500 -0.678651 -0.654594 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74384 1.22401 0.97480 1.00985 1.09033 0.92978 1.79853 1.78805 1.80082 0.22745 0.22844 0.22776 0.87116 0.73649 0.89559 0.87208 0.68085 0.93411 0.74385 1.22400 0.97491 1.00977 1.09528 0.92113 1.78140 1.80376 1.80202 0.22893 0.22685 0.22765 0.65243 0.94066 0.91094 0.54487 0.93982 0.95264 1.13103 0.86126 1.03171 0.90784 1.20062 1.29310 1.41716 0.38354 0.42890 0.49757 1.13104 0.86128 1.02786 0.92030 1.27240 1.35680 1.27500 0.43762 0.48329 0.42797 1.13252 0.85916 0.97534 0.85347 1.25886 1.07319 1.04562 0.38375 0.29267 0.34424 1.13231 0.85933 0.94876 0.88779 1.20548 0.96432 1.27822 0.37923 0.12199 0.43938 1.15972 0.83045 0.86667 0.84806 0.87926 0.91471 1.13254 0.11126 0.12806 0.37245 1.15922 0.83096 0.82093 0.74905 0.93140 1.01648 1.10729 0.11732 0.22940 0.36012 1.17440 0.81403 0.73178 0.61315 0.82506 0.86098 0.88867 0.09080 0.16468 0.04988 1.17428 0.81400 0.71819 0.63934 0.85421 0.89471 0.88936 0.09867 0.05030 0.09899 1.17429 0.81420 0.72446 0.61880 0.90295 0.88755 0.87292 0.16507 0.10780 0.13715 1.17428 0.81424 0.72270 0.64885 0.90113 0.86121 0.90034 0.17699 0.09496 0.13893 1.17429 0.81428 0.72184 0.63115 0.88904 0.86867 0.89919 0.15073 0.08983 0.13873 1.17429 0.81427 0.72210 0.63253 0.92263 0.88730 0.84782 0.21800 0.13811 0.05203 1.17458 0.81397 0.78957 0.27579 0.91139 0.80808 0.75051 0.09373 0.09561 0.16303 1.17431 0.81403 0.76211 0.26482 0.82777 0.92658 0.83770 -0.12908 -0.40467 0.15174 1.17428 0.81399 0.74869 0.56199 0.89960 0.94835 0.79949 0.07417 0.21494 0.23984 1.17443 0.81387 0.73754 0.75438 0.89546 0.80357 0.85035 0.16313 -0.03086 0.22987 1.17438 0.81395 0.76894 0.28424 0.89617 0.80697 0.84771 -0.09086 -0.18859 0.19066 1.17434 0.81405 0.75219 0.51433 0.89621 0.94059 0.79150 -0.00285 0.11957 0.19995 1.17440 0.81395 0.73568 0.74413 0.77525 0.93368 0.85376 -0.02572 0.11410 0.24462 1.17476 0.81403 0.80702 0.42687 0.72607 0.72623 0.90378 0.07794 0.06940 0.12673 0.51731 0.23145 0.51038 0.23314 0.51427 0.25939 0.51190 0.27890 0.50982 0.25246 0.51412 0.28200 0.51329 0.29768 0.51424 0.27547 0.51271 0.27127 0.51455 0.27397 0.49910 0.22044 0.50537 0.18331 0.50581 0.21003 0.50915 0.25639 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 Cl Cl F F O O N N 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 -0.033949 0.019095 -0.152736 -0.193553 -0.218829 -0.216799 -0.243183 -0.322180 -0.213439 -0.232073 -0.405185 -0.433641 -0.377738 -0.409073 0.123733 0.774687 -0.475353 -0.391749 0.496447 -0.199875 -0.363846 0.147167 0.251238 0.256480 0.226332 0.209201 0.237718 0.203876 0.189030 0.210285 0.216018 0.211484 0.280466 0.311312 0.284163 0.234465 0.00000 2.09882130e+00 -1.05529740e+00 -3.84549716e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.3347 -2.6823 -0.9774 6.0505 -135.4588 -145.1278 -145.6998 4.2633 4.5210 1.1179 6.6367 -3.0323 -3.6044 4.2633 4.5210 1.1179 174.4376 86.1916 13.6114 33.9055 -3.1006 -20.2698 20.7649 36.7312 -11.5397 20.9348 -7455.2947 -3270.4125 -759.2746 -119.1591 106.1016 -129.8699 -188.9769 97.9675 -163.8701 -1776.2292 -1356.7753 -684.0518 -69.4289 51.1476 -89.8973 0 -1920.2446833 7.41E-9 6.238E-5 4.9342033,-2.2544546,-2.6797487,3.1696787,3.3612325,0.8311588 C01 [X(C14H14Cl2F2N2O2)] 2.0988213 -1.0552974 -0.3845497 @ -0.000005537 0.000008984 -0.000009705 0.000011388 0.000004380 -0.000015296 0.000086694 -0.000056195 0.000023004 0.000217223 0.000132066 0.000231044 -0.000021250 0.000040987 -0.000025371 0.000004427 0.000087414 0.000040588 -0.000029326 -0.000033861 -0.000000703 0.000008729 -0.000021002 -0.000014602 -0.000022120 0.000006686 -0.000017533 0.000033133 -0.000018530 -0.000028856 0.000007654 -0.000024660 0.000009219 0.000000513 0.000054991 -0.000027214 0.000018013 0.000007399 0.000001405 -0.000006340 0.000001035 0.000014381 0.000016667 -0.000029566 0.000061519 0.000005874 0.000092417 0.000032294 0.000034878 -0.000042360 -0.000010653 -0.000041675 -0.000050207 -0.000011372 -0.000004701 -0.000071155 -0.000036889 0.000029194 0.000034151 -0.000010253 0.000021479 -0.000003728 0.000007787 -0.000365575 -0.000134663 -0.000284201 0.000005831 -0.000005330 0.000008122 0.000008978 0.000002743 -0.000004213 -0.000004077 0.000004808 -0.000000273 0.000007018 0.000003591 0.000002382 0.000004188 0.000010039 0.000007615 -0.000005710 -0.000002330 0.000016144 -0.000026374 0.000005513 0.000002594 -0.000007407 0.000000876 0.000005252 0.000010230 -0.000013383 0.000002099 -0.000004029 -0.000003042 0.000012985 0.000003398 0.000013256 0.000009256 -0.000010896 0.000006967 0.000000587 -0.000002579 -0.000008056 -0.000011443 0.000022084 -0.000000232 0.000020297 337.0648063999998 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000183594 EM64L-G09RevD.01 9-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H14Cl2F2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.0648063999998 0 1 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24912.inp" -scrdir="/scratch/" chk=000183594-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 000183594 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 35 35 19 19 16 16 14 14 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 34.9688527 34.9688527 18.9984033 18.9984033 15.9949146 15.9949146 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 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 3 1 1 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000346 0.000087 0.051473 0.016443 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.057345e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2139.5096447585 264 608 264 90 90 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 36 36 36 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 0 337.0648063999998 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.522104 0.000000 8.088268 4.728789 0.000000 7.248983 5.291637 2.277118 0.000000 5.162897 6.869224 5.787724 4.463604 0.000000 6.034446 2.983472 2.251053 2.340747 4.933168 0.000000 3.119594 6.937969 7.833324 6.232312 3.608036 6.083408 0.000000 3.149268 6.063090 6.559826 5.120916 2.376796 4.927531 1.471988 0.000000 4.584649 8.183474 8.370626 6.535494 3.597276 6.894425 1.516884 2.338879 0.000000 5.026731 8.352367 7.981747 6.282354 2.519907 6.789191 2.423264 2.366744 1.556297 0.000000 5.557632 8.313487 8.108817 6.042873 4.126058 6.750441 2.501042 3.120364 1.543925 2.585304 0.000000 6.553121 9.429675 8.325845 6.508646 3.026466 7.486189 3.835282 3.708015 2.638823 1.543024 3.010919 0.000000 6.969208 9.532055 8.649954 6.490162 4.542419 7.628678 3.867175 4.274443 2.561748 2.971775 1.545444 2.549503 0.000000 7.196416 9.469188 8.028344 5.980026 3.632451 7.298203 4.258036 4.189321 3.016201 2.574771 2.537347 1.545838 1.546331 0.000000 4.386118 6.967421 6.565021 5.050824 1.259828 5.349307 2.400287 1.411000 2.398094 1.541719 3.155728 2.586107 3.827288 3.275823 0.000000 2.825497 4.644851 5.644296 4.504499 2.979824 3.772438 2.507778 1.418604 3.642864 3.749715 4.135146 4.985355 5.365251 5.291100 2.519115 0.000000 4.127150 4.109736 4.259459 3.133361 2.983579 2.482198 3.653702 2.445540 4.496371 4.429806 4.618732 5.352774 5.646769 5.397024 3.025463 1.418845 0.000000 1.820550 4.090321 6.300635 5.507587 4.247432 4.220182 3.107980 2.489757 4.523371 4.817373 5.146052 6.193414 6.513939 6.589730 3.740215 1.416381 2.431314 0.000000 4.620162 2.800025 3.557907 3.103743 4.227933 1.417533 4.855502 3.739992 5.834316 5.827075 5.891853 6.745824 6.950134 6.732688 4.400542 2.455728 1.407038 2.804038 0.000000 2.764848 2.780032 5.869704 5.496868 5.223413 3.708704 4.449261 3.775500 5.846626 6.134301 6.295301 7.438218 7.657592 7.720198 4.934860 2.464072 2.821457 1.407046 2.440636 0.000000 4.082418 1.802724 4.569546 4.453650 5.213986 2.412425 5.174189 4.260382 6.402794 6.558505 6.616213 7.675351 7.848817 7.782533 5.199783 2.842148 2.445203 2.430226 1.414556 1.405472 0.000000 6.845553 4.318317 1.404079 1.438986 4.523405 1.408763 6.432346 5.163983 6.978980 6.629671 6.770804 7.063818 7.389008 6.819511 5.208959 4.289921 2.891293 5.065738 2.419117 4.831072 3.659792 0.000000 4.924556 9.048005 9.465915 7.635653 4.549051 7.940265 2.131784 3.249227 1.105001 2.216549 2.189647 3.127252 2.964378 3.621767 3.345370 4.540102 5.520130 5.223732 6.826598 6.578444 7.277835 8.070930 0.000000 4.929582 8.779486 8.679232 7.148561 3.014229 7.449881 2.797961 2.830546 2.187928 1.112008 3.515059 2.173228 3.903244 3.507809 2.138700 4.192291 5.053952 5.050763 6.401828 6.412669 6.990657 7.337477 2.426272 0.000000 5.700658 8.576370 8.765263 6.697293 5.134152 7.265950 2.833959 3.774360 2.168449 3.521744 1.104808 4.025780 2.205771 3.511463 4.099458 4.643602 5.210780 5.442733 6.371346 6.534473 6.944235 7.440832 2.426100 4.315653 0.000000 5.382815 7.421952 7.066186 4.984981 3.716990 5.721057 2.600587 2.788034 2.171152 2.921696 1.108396 3.394833 2.175016 2.776991 2.928313 3.512885 3.738522 4.625440 4.953879 5.634436 5.773962 5.745162 3.076414 3.949358 1.773457 0.000000 6.931075 9.471584 8.004445 6.360426 2.696333 7.397142 4.516694 4.060407 3.544568 2.164021 3.966820 1.106301 3.508986 2.192314 2.718595 5.211968 5.423268 6.457777 6.763018 7.633949 7.764910 6.820470 4.104971 2.566419 5.029269 4.145486 0.000000 7.106585 10.409862 9.431907 7.608521 4.029151 8.565688 4.377879 4.515046 3.039158 2.166502 3.513340 1.107942 2.864891 2.177270 3.502507 5.870939 6.371208 6.981584 7.773504 8.287622 8.633943 8.168940 3.139801 2.388642 4.369994 4.150660 1.782969 0.000000 7.386699 10.435428 9.721447 7.584129 5.272363 8.655135 4.278472 4.914422 2.831685 3.294226 2.190894 2.800706 1.110103 2.185259 4.466855 6.122507 6.567878 7.178182 7.899116 8.399335 8.719030 8.443654 2.811395 3.994763 2.553827 3.098491 3.837836 2.669132 0.000000 7.706310 9.800408 8.705934 6.463678 5.270349 7.791335 4.662855 5.033330 3.513341 4.009821 2.181189 3.512298 1.106031 2.192978 4.670078 5.954085 6.053607 7.109460 7.257314 8.139862 8.206772 7.523177 3.925651 4.985855 2.523473 2.507596 4.357137 3.847472 1.778454 0.000000 7.067393 8.701857 6.970337 4.906963 3.146502 6.359460 4.323091 3.949088 3.384410 2.905259 2.778687 2.184587 2.180210 1.108466 3.050024 4.823234 4.667453 6.196407 5.931766 7.196849 7.084841 5.799715 4.221993 3.935259 3.788937 2.556931 2.476891 3.088977 3.097854 2.526120 0.000000 8.285055 10.443920 8.640742 6.600681 4.456645 8.131492 5.342718 5.271314 4.036881 3.517544 3.505001 2.178419 2.195498 1.106280 4.268481 6.357946 6.376166 7.676186 7.678857 8.787693 8.789704 7.521506 4.500013 4.316877 4.368966 3.780058 2.555470 2.456967 2.534946 2.523361 1.777139 0.000000 2.628125 7.243536 8.513370 7.070907 4.104170 6.707630 1.038808 2.035984 2.119870 2.822647 3.378671 4.325579 4.655590 5.005092 2.919483 2.960765 4.282016 3.196992 5.394479 4.575955 5.513512 7.123646 2.308983 2.783170 3.614368 3.619270 4.956304 4.707824 4.891676 5.528087 5.175109 6.052919 0.000000 4.988103 4.977098 4.036355 2.492283 2.483206 2.749884 3.865543 2.644069 4.343568 4.105374 4.266749 4.746466 5.047893 4.629347 2.747501 2.164138 1.091915 3.416617 2.178521 3.912466 3.439091 2.637999 5.433276 4.875123 4.998438 3.330114 4.748556 5.821737 6.036262 5.390848 3.782331 5.531382 4.630958 0.000000 2.875625 2.910620 6.712535 6.512142 6.217339 4.580879 5.153764 4.660787 6.622603 6.989763 7.141440 8.361251 8.560393 8.698984 5.873282 3.451654 3.914145 2.174302 3.432162 1.092699 2.169789 5.781415 7.245605 7.169264 7.280924 6.551072 8.584933 9.154870 9.243454 9.056351 8.227411 9.780258 5.119412 5.005123 0.000000 6.604517 4.758917 2.070124 2.067130 3.786551 2.122456 6.177146 4.794770 6.668600 6.101773 6.651283 6.514450 7.209116 6.467358 4.644354 4.063327 2.792194 4.926315 2.648679 4.876987 3.887843 1.105088 7.748523 6.713183 7.434580 5.715551 6.144592 7.605632 8.214705 7.478193 5.493982 7.156315 6.793007 2.465851 5.852233 0.000000 C14H14Cl2F2N2O2 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 0 337.0648063999998 AuxInfo=1/0/N:14,13,12,11,20,17,10,18,21,9,16,19,15,22,1,2,3,4,7,8,5,6/E:(17,18)/CRV:5.3,6.3,8.3,9.3,11.3,12.3,13.3,21.1/rA:36ClClFFO1ONNCCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s9;s9;s10;s11;s12s13;s5s8s10;s8;s16;s1s16;s6s17;s18;s2s19s20;s3s4s6;s9;s10;s11;s11;s12;s12;s13;s13;s14;s14;s7;s17;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094246 0.1561338 0.1138292 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= 14196 NPrTT= 71378 LenC2= 11959 LenP2D= 37382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 3.52D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 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= 253 254 254 255 255 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1919.85204675929 -1919.18178136657 0.670265392721 -1919.80775657699 -0.625975210417 -1920.13943917676 -0.331682599776 -1920.21390448386 -0.074465307096 -1920.23854182359 -0.024637339733 -1920.24327314564 -0.004731322043 -1920.24433942349 -0.001066277852 -1920.24444023494 -0.000100811454 -1920.24445385351 -0.000013618568 -1920.24445546767 -0.000001614155 -1920.24452162476 -0.000066157093 -1920.24452486572 -0.000003240960 -1920.24452326953 0.000001596192 -1920.24452515069 -0.000001881166 -1920.24452518797 -0.000000037278 -1920.24452518970 -0.000000001728 -1920.24452518974 -0.000000000042 -1920.24452518969 0.000000000054 -1920.24452518971 -0.000000000018 -1920.24452519 20 1.913056649815e+03 -8.806505609689e+03 2.833694789926e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 231310 IEndB= 231310 NGot= 402653184 MDV= 402508475 LenX= 402508475 LenY= 402438338 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652556 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= 750000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.57D-14 1.00D-09 XBig12= 4.29D+02 9.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.57D-14 1.00D-09 XBig12= 1.17D+02 1.74D+00. 108 vectors produced by pass 2 Test12= 1.57D-14 1.00D-09 XBig12= 6.52D-01 1.14D-01. 108 vectors produced by pass 3 Test12= 1.57D-14 1.00D-09 XBig12= 1.01D-03 3.33D-03. 86 vectors produced by pass 4 Test12= 1.57D-14 1.00D-09 XBig12= 2.73D-07 3.87D-05. 21 vectors produced by pass 5 Test12= 1.57D-14 1.00D-09 XBig12= 2.98D-11 5.44D-07. 3 vectors produced by pass 6 Test12= 1.57D-14 1.00D-09 XBig12= 8.88D-15 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 542 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.389 1.851 203.205 10.528 5.237 120.519 428.143 -17.012 387.008 29.749 24.446 204.954 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5389.200S Mon Oct 9 10:25:42 2017 -100.73114 -100.72317 -24.30108 -24.29220 -18.84483 -18.76247 -14.08469 -14.04949 -10.12973 -10.02144 -10.01275 -9.99623 -9.99503 -9.99263 -9.95764 -9.95278 -9.94779 -9.93300 -9.90800 -9.90466 -9.90279 -9.90018 -9.21011 -9.20195 -7.03603 -7.02828 -7.02192 -7.02184 -7.01387 -7.01311 -1.16370 -1.10165 -1.02657 -0.98402 -0.93571 -0.85225 -0.81720 -0.80177 -0.77257 -0.75407 -0.71633 -0.71279 -0.69050 -0.67865 -0.65459 -0.61140 -0.59325 -0.57469 -0.56776 -0.55499 -0.52110 -0.51615 -0.51240 -0.50362 -0.48933 -0.47286 -0.46182 -0.44912 -0.44523 -0.42735 -0.42518 -0.40560 -0.40330 -0.39574 -0.39032 -0.38158 -0.37981 -0.37399 -0.36936 -0.36533 -0.36284 -0.35471 -0.35159 -0.34560 -0.34312 -0.33843 -0.32680 -0.31990 -0.31839 -0.30197 -0.29780 -0.29298 -0.28747 -0.28469 -0.28277 -0.27219 -0.25129 -0.23305 -0.22640 -0.20063 -0.08304 -0.07293 -0.05512 -0.04218 -0.02141 0.02783 0.02894 0.04068 0.05513 0.05948 0.07068 0.07831 0.09161 0.09318 0.09805 0.10258 0.10509 0.11858 0.12366 0.12578 0.13931 0.14737 0.15419 0.15831 0.16091 0.16743 0.17316 0.17805 0.18952 0.19396 0.20637 0.20957 0.21232 0.21974 0.22211 0.22534 0.23570 0.24005 0.24729 0.26509 0.26841 0.27444 0.27906 0.28175 0.28686 0.29514 0.30295 0.31292 0.31375 0.32493 0.33106 0.34121 0.34489 0.35301 0.35372 0.36457 0.36859 0.37506 0.37719 0.38364 0.38469 0.38794 0.39406 0.40830 0.41757 0.42807 0.43494 0.43812 0.45491 0.46213 0.48039 0.48505 0.49098 0.50008 0.51073 0.52150 0.52992 0.53934 0.55640 0.56589 0.57629 0.58438 0.60780 0.61754 0.63855 0.65669 0.66052 0.67655 0.69054 0.69828 0.70162 0.70748 0.72859 0.73170 0.74210 0.76401 0.76881 0.78983 0.81573 0.82087 0.83418 0.85106 0.85757 0.86924 0.88476 0.90418 0.91271 0.92326 0.93877 0.94384 0.95987 0.97146 0.97920 0.98465 0.99399 1.00109 1.01866 1.03549 1.05041 1.05877 1.07022 1.08279 1.08914 1.10733 1.11093 1.11677 1.11978 1.14945 1.16107 1.17852 1.19058 1.21443 1.25032 1.29377 1.36544 1.37003 1.39866 1.42838 1.50457 1.55494 1.68651 1.70671 1.79443 1.97790 5.85591 5.86389 5.88527 5.89225 5.89494 5.92577 8.78433 8.85550 22.22762 22.31678 22.42352 22.48629 22.49102 22.56038 22.58559 22.60732 22.63636 22.65227 22.65928 22.66496 22.67331 22.75058 31.47163 31.50760 41.50754 41.54740 52.89384 52.97407 217.68188 217.76917 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 Cl Cl F F O O N N 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 -0.033953 0.019142 -0.152730 -0.193559 -0.218817 -0.216864 -0.243177 -0.322181 -0.213488 -0.232330 -0.405126 -0.433372 -0.377492 -0.409086 0.123776 0.774550 -0.475412 -0.391697 0.496654 -0.199824 -0.363964 0.147185 0.251298 0.256544 0.226312 0.209134 0.237692 0.203809 0.188922 0.210242 0.215966 0.211461 0.280460 0.311343 0.284149 0.234433 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl F F O O N N C C C C C C C C C C C C C C -0.033953 0.019142 -0.152730 -0.193559 -0.218817 -0.216864 0.037283 -0.322181 0.037810 0.024214 0.030320 0.008130 0.021672 0.018341 0.123776 0.774550 -0.164069 -0.391697 0.496654 0.084325 -0.363964 0.381618 0.00000 -2.06172765e+00 1.18031761e+00 -1.51549507e-01 2.59389285e+02 1.85082771e+00 2.03204774e+02 1.05284108e+01 5.23701879e+00 1.20518502e+02 -12.7164 -9.0185 -1.0303 -0.0021 -0.0020 -0.0006 23.9032 28.9416 43.1938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4609 28.9133 43.1790 53.9306 59.8896 72.9844 103.2511 122.3304 131.0852 154.0721 170.5063 187.9080 200.1051 239.7023 257.8592 284.7750 299.4599 311.0331 327.6606 356.4194 382.3151 403.8888 417.8605 441.0874 459.1818 462.7680 487.8701 526.5350 538.7162 549.0343 611.4200 622.2747 643.3495 660.6822 676.6447 700.0602 727.0695 746.9868 781.8915 801.2991 820.2483 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