Gaussian 09 GINC-KIMIK2152 CBGUSER 000153455 EM64L-G09RevD.01 1-Sep-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 322.5102999999998 0 1 AuxInfo=1/0/N:19,15,16,17,10,11,18,8,20,12,9,14,13,1,2,3,6,7,5,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:33ClClClO1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s6;s9;s4s7;s5s12s13;s9;s1s10;s2s11;s12;s15;s3s18s19;s8;s8;s10;s10;s11;s11;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20688.inp" -scrdir="/scratch/" chk=000153455.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000153455 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 35 35 35 16 16 14 14 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 34.9688527 34.9688527 34.9688527 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 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 16 17 20 13 14 8 10 11 8 9 13 21 22 12 15 16 23 24 17 25 26 14 18 14 19 27 28 29 30 31 20 32 20 33 1.7798 1.7798 1.7232 1.2121 1.2071 1.4647 1.4659 1.4648 1.4427 1.4074 1.3845 1.0938 1.0973 1.3934 1.3827 1.5208 1.098 1.093 1.5208 1.0986 1.0955 1.4603 1.3786 1.524 1.3999 1.0838 1.091 1.0946 1.0899 1.0946 1.3957 1.0843 1.409 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 8 8 9 6 6 6 7 7 21 7 7 12 6 6 6 16 16 23 6 6 6 17 17 25 9 9 14 4 4 7 5 5 12 9 9 19 1 1 1 10 10 28 2 2 2 11 11 30 12 12 20 15 15 20 3 3 18 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 9 13 13 7 21 22 21 22 22 12 15 15 16 23 24 23 24 24 17 25 26 25 26 26 14 18 18 7 14 14 12 13 13 19 27 27 10 28 29 28 29 29 11 30 31 30 31 31 20 32 32 20 33 33 18 19 19 111.6042 109.9772 109.6961 124.488 124.4896 111.0224 110.4309 112.6341 111.4276 104.9932 109.1354 107.9641 110.5327 129.0235 120.4439 109.9959 111.1596 111.839 110.3431 105.3703 107.9655 110.0012 110.9999 111.7348 110.3241 106.4912 107.1629 106.7864 123.0891 130.1245 132.3898 122.5351 105.075 129.0083 124.4081 106.5835 117.7301 122.4066 119.8614 110.2791 104.3218 107.7997 113.4243 111.7318 108.8929 110.2836 103.7044 107.7571 114.0506 111.653 108.9387 116.8275 121.2615 121.9111 121.065 118.7522 120.1828 119.6295 119.526 120.8444 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 9 9 9 13 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 12 12 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 9 9 18 18 9 9 14 14 4 4 7 7 9 9 27 27 12 12 32 32 15 15 33 33 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 20 7 21 22 7 21 22 16 23 24 16 23 24 17 25 26 17 25 26 6 21 22 6 21 22 12 15 12 15 4 14 4 14 14 18 14 18 19 27 19 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 5 13 5 13 20 32 20 32 5 12 5 12 20 33 20 33 3 19 3 19 3 18 3 18 178.5844 -64.3874 57.1197 56.6016 173.6298 -64.863 58.9412 -63.5749 175.6657 -178.9142 58.5697 -62.1897 -175.8148 61.7976 -57.7601 61.0756 -61.3119 179.1303 63.8746 -57.7881 -173.3123 -116.1194 122.2178 6.6937 179.9946 0.0044 -0.0107 179.9991 -0.0339 -179.9798 179.9714 0.0254 -0.01 179.9984 179.9812 -0.0104 179.9965 0.4968 0.0071 -179.4926 -179.3295 -62.7474 60.7959 -56.3326 60.2496 -176.2071 59.9682 176.5504 -59.9063 -179.3268 -63.1253 60.9008 -56.5406 59.6609 -176.313 59.4251 175.6266 -60.3473 179.9951 0.0248 -0.0141 -179.9844 -0.0007 179.9995 -179.9901 0.01 0.0446 -179.9833 179.9972 -0.0307 0.0066 -179.892 179.5195 -0.3791 179.985 0.0145 -0.0151 -179.9856 -179.9885 -0.0179 -0.0913 179.8793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 198 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 33 33 33 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= 12561 NPrTT= 61881 LenC2= 10624 LenP2D= 33329. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 4.76D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00355 0.00491 0.00538 0.00972 0.01012 0.01142 0.01431 0.01779 0.01839 0.01877 0.02019 0.02038 0.02072 0.02085 0.02217 0.02238 0.02268 0.02720 0.04200 0.04540 0.04868 0.05313 0.05539 0.05627 0.05733 0.05825 0.05901 0.06506 0.06748 0.08960 0.09311 0.10145 0.12523 0.12691 0.13394 0.15476 0.15918 0.15996 0.16002 0.16030 0.16063 0.16271 0.20289 0.20478 0.21522 0.21822 0.22251 0.22334 0.22605 0.23557 0.24216 0.24792 0.24936 0.25001 0.25003 0.25035 0.25568 0.26094 0.27242 0.27810 0.29491 0.30384 0.30614 0.32364 0.33736 0.33870 0.34087 0.34219 0.34290 0.34368 0.34485 0.34585 0.34786 0.34892 0.35046 0.35470 0.35537 0.35657 0.36682 0.37404 0.39657 0.40037 0.40455 0.42882 0.43692 0.44344 0.45890 0.47314 0.48135 0.49363 0.97166 1.00512 RFO step: Lambda=-8.55685581D-07. 1 2 3 0.00179339 0.00000206 0.00000000 0.00000170 0.00000113 0.00000113 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 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 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 3.57093 3.56868 3.43891 2.36476 2.36505 2.79379 2.80418 2.80454 2.76834 2.69341 2.67366 2.09044 2.10244 2.69563 2.65529 2.90223 2.10073 2.08612 2.90024 2.10021 2.08487 2.79160 2.65968 2.97110 2.68033 2.06279 2.08074 2.07808 2.08034 2.07724 2.66182 2.06680 2.67067 2.06786 1.98677 2.01108 2.01522 2.20456 2.14538 1.93268 1.96861 1.88520 1.96963 1.91044 1.83761 1.89059 1.92368 2.25138 2.10810 1.92689 1.96142 1.90375 1.91222 1.89948 1.85798 1.90866 1.95921 1.90650 1.91938 1.90258 1.86641 1.89033 2.12092 2.27193 2.20117 2.23579 1.84621 2.27304 2.17832 1.83181 2.05826 2.12673 2.09799 1.91081 1.83653 1.85572 1.96810 1.95220 1.93327 1.90993 1.83940 1.85797 1.96792 1.95127 1.93056 2.04521 2.10774 2.13023 2.10557 2.09116 2.08645 2.08134 2.07355 2.12829 -2.75910 -0.64538 1.44413 1.13833 -3.03113 -0.94162 1.59506 -0.54559 -2.60175 -2.30423 1.83831 -0.21785 -2.44877 1.69919 -0.36789 1.46113 -0.67410 -2.74118 1.17888 -0.92042 -2.94929 -2.00233 2.18156 0.15269 3.09409 -0.03982 -0.01195 3.13733 0.03627 -3.09880 -3.13945 0.00866 0.00991 -3.13043 -3.13864 0.00420 3.12505 -0.03844 -0.00815 3.11156 -3.13341 -1.09525 1.09747 -0.96423 1.07392 -3.01654 1.06081 3.09897 -0.99149 -3.10366 -1.06261 1.12558 -0.94476 1.09629 -2.99871 1.09623 3.13728 -0.95772 -3.14033 -0.00436 -0.00013 3.13583 0.00168 3.14069 -3.13836 0.00065 -0.00109 -3.13745 3.13381 -0.00255 0.00644 -3.14045 -3.11364 0.02266 3.13960 -0.00342 0.00062 3.14079 3.13952 -0.00066 0.00321 -3.13697 0.00002 -0.00002 -0.00020 -0.00031 -0.00018 0.00005 0.00008 0.00026 -0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 -0.00004 0.00001 -0.00003 -0.00002 0.00000 0.00017 -0.00004 -0.00005 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00002 0.00005 0.00002 0.00005 0.00001 -0.00003 -0.00007 0.00010 -0.00005 0.00005 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00001 -0.00019 0.00001 0.00009 0.00009 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00006 0.00002 0.00004 0.00007 -0.00009 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00005 0.00005 -0.00010 0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00002 -0.00006 0.00006 0.00001 0.00003 0.00000 -0.00004 -0.00002 0.00003 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00004 -0.00003 -0.00002 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00005 -0.00006 0.00004 0.00001 0.00000 0.00002 0.00001 0.00004 -0.00006 0.00006 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00010 0.00013 0.00002 -0.00007 -0.00004 0.00001 0.00009 0.00004 0.00000 0.00000 0.00000 0.00002 -0.00007 -0.00002 0.00002 -0.00008 -0.00001 -0.00003 -0.00006 -0.00004 0.00001 0.00000 0.00000 -0.00009 -0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00001 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0.00001 0.00013 0.00007 0.00017 -0.00176 0.00035 -0.00168 0.00043 0.00025 0.00008 0.00017 -0.00001 0.00046 -0.00151 0.00190 -0.00006 0.00017 -0.00001 0.00024 0.00006 -0.00012 -0.00011 0.00006 0.00007 -0.00009 -0.00010 0.00009 0.00009 0.00009 -0.00013 -0.00049 -0.00028 -0.00016 0.00010 0.00011 0.00051 0.00001 0.00003 -0.00006 -0.00008 0.00012 -0.00006 0.00002 0.00004 -0.00017 0.00007 -0.00006 -0.00003 -0.00002 0.00037 -0.00007 -0.00016 -0.00006 0.00005 0.00006 0.00002 0.00000 0.00006 0.00007 0.00003 0.00009 0.00002 0.00015 -0.00006 0.00048 -0.00012 0.00014 -0.00004 0.00006 -0.00032 0.00025 -0.00055 0.00037 0.00017 0.00012 -0.00008 -0.00004 -0.00060 -0.00044 0.00049 0.00024 0.00016 0.00021 0.00019 -0.00019 0.00007 -0.00009 -0.00006 0.00008 -0.00017 0.00006 0.00011 0.00024 -0.00031 0.00006 0.00000 -0.00002 0.00003 -0.00003 0.00017 -0.00014 0.00006 -0.00003 0.00025 0.00026 -0.00053 0.00003 -0.00007 0.00004 0.00007 0.00006 -0.00016 0.00007 0.00006 -0.00006 -0.00001 0.00013 -0.00008 -0.00005 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0.00002 0.00008 0.00001 0.00012 -0.00032 0.00040 -0.00006 0.00008 -0.00005 0.00004 -0.00012 0.00007 -0.00029 0.00014 0.00017 0.00013 -0.00005 -0.00007 -0.00076 -0.00039 0.00053 0.00041 0.00002 0.00023 0.00000 -0.00025 0.00011 0.00003 -0.00002 0.00013 -0.00019 0.00009 0.00010 0.00031 -0.00038 0.00008 -0.00001 -0.00002 0.00004 0.00000 0.00013 -0.00012 0.00003 -0.00018 0.00027 0.00041 -0.00062 0.00013 -0.00011 -0.00001 0.00005 0.00010 -0.00015 0.00012 0.00004 -0.00005 0.00000 0.00010 -0.00006 -0.00004 0.00013 0.00003 -0.00016 0.00105 0.00062 0.00079 0.00063 0.00021 0.00037 0.00260 0.00290 0.00250 0.00269 0.00299 0.00260 -0.00052 -0.00039 -0.00047 -0.00081 -0.00068 -0.00077 -0.00081 -0.00047 -0.00060 -0.00167 -0.00133 -0.00146 -0.00007 -0.00065 0.00070 0.00012 0.00202 0.00057 0.00128 -0.00017 -0.00095 -0.00075 -0.00042 -0.00022 0.00072 0.00103 0.00008 0.00039 -0.00145 -0.00141 -0.00142 -0.00218 -0.00214 -0.00215 -0.00166 -0.00162 -0.00163 -0.00158 -0.00160 -0.00148 -0.00187 -0.00190 -0.00178 -0.00170 -0.00173 -0.00161 -0.00195 0.00080 -0.00217 0.00058 0.00016 -0.00011 0.00040 0.00013 0.00068 -0.00187 0.00217 -0.00039 0.00011 -0.00016 -0.00020 -0.00046 0.00005 0.00003 0.00032 0.00031 -0.00019 -0.00017 0.00008 0.00010 3.57111 3.56869 3.43843 2.36441 2.36485 2.79390 2.80437 2.80510 2.76835 2.69344 2.67360 2.09037 2.10249 2.69556 2.65533 2.90220 2.10055 2.08616 2.90013 2.10014 2.08487 2.79197 2.65961 2.97085 2.68026 2.06279 2.08081 2.07811 2.08033 2.07729 2.66187 2.06682 2.67075 2.06787 1.98689 2.01076 2.01563 2.20450 2.14546 1.93263 1.96865 1.88507 1.96970 1.91015 1.83775 1.89075 1.92381 2.25133 2.10803 1.92613 1.96103 1.90428 1.91263 1.89950 1.85820 1.90866 1.95896 1.90661 1.91941 1.90256 1.86654 1.89014 2.12101 2.27204 2.20147 2.23541 1.84628 2.27303 2.17830 1.83186 2.05825 2.12687 2.09786 1.91084 1.83634 1.85599 1.96851 1.95158 1.93340 1.90981 1.83939 1.85802 1.96803 1.95112 1.93067 2.04525 2.10770 2.13024 2.10567 2.09110 2.08640 2.08147 2.07358 2.12813 -2.75805 -0.64476 1.44492 1.13896 -3.03093 -0.94125 1.59766 -0.54269 -2.59925 -2.30153 1.84130 -0.21525 -2.44929 1.69880 -0.36836 1.46032 -0.67479 -2.74195 1.17808 -0.92089 -2.94988 -2.00400 2.18022 0.15123 3.09401 -0.04047 -0.01125 3.13745 0.03829 -3.09823 -3.13818 0.00849 0.00896 -3.13118 -3.13906 0.00398 3.12577 -0.03741 -0.00806 3.11195 -3.13486 -1.09666 1.09605 -0.96641 1.07179 -3.01868 1.05915 3.09735 -0.99312 -3.10524 -1.06421 1.12410 -0.94663 1.09439 -3.00048 1.09452 3.13555 -0.95933 3.14091 -0.00356 -0.00230 3.13642 0.00184 3.14058 -3.13796 0.00079 -0.00041 -3.13932 3.13598 -0.00294 0.00654 -3.14061 -3.11384 0.02219 3.13964 -0.00338 0.00094 3.14110 3.13934 -0.00083 0.00329 -3.13687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000052 0.006791 0.001793 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.168346e-06 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 1 2 3 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 15 15 16 16 17 17 18 18 19 19 16 17 20 13 14 8 10 11 8 9 13 21 22 12 15 16 23 24 17 25 26 14 18 14 19 27 28 29 30 31 20 32 20 33 1.8897 1.8885 1.8198 1.2514 1.2515 1.4784 1.4839 1.4841 1.4649 1.4253 1.4148 1.1062 1.1126 1.4265 1.4051 1.5358 1.1117 1.1039 1.5347 1.1114 1.1033 1.4772 1.4074 1.5722 1.4184 1.0916 1.1011 1.0997 1.1009 1.0992 1.4086 1.0937 1.4133 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 8 8 9 6 6 6 7 7 21 7 7 12 6 6 6 16 16 23 6 6 6 17 17 25 9 9 14 4 4 7 5 5 12 9 9 19 1 1 1 10 10 28 2 2 2 11 11 30 12 12 20 15 15 20 3 3 18 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 10 11 11 9 13 13 7 21 22 21 22 22 12 15 15 16 23 24 23 24 24 17 25 26 25 26 26 14 18 18 7 14 14 12 13 13 19 27 27 10 28 29 28 29 29 11 30 31 30 31 31 20 32 32 20 33 33 18 19 19 113.8333 115.2266 115.4638 126.312 122.9212 110.7343 112.7929 108.0138 112.8515 109.46 105.2875 108.3226 110.2187 128.9944 120.7854 110.4025 112.3813 109.0766 109.5621 108.8321 106.4542 109.3581 112.2544 109.2344 109.9723 109.01 106.9374 108.308 121.5197 130.1722 126.1176 128.1014 105.7798 130.2356 124.8084 104.9552 117.9293 121.8529 120.2059 109.4815 105.2252 106.3252 112.7638 111.8531 110.7684 109.4307 105.39 106.4537 112.7535 111.7997 110.6128 117.1817 120.7647 122.0534 120.6402 119.8146 119.5445 119.2522 118.8058 121.942 -DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001 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 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 9 9 9 13 13 13 8 8 13 13 8 8 9 9 7 7 15 15 7 7 12 12 6 6 6 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 9 9 18 18 9 9 14 14 4 4 7 7 9 9 27 27 12 12 32 32 15 15 33 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 19 19 19 19 20 20 20 20 20 20 20 7 21 22 7 21 22 16 23 24 16 23 24 17 25 26 17 25 26 6 21 22 6 21 22 12 15 12 15 4 14 4 14 14 18 14 18 19 27 19 27 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 5 13 5 13 20 32 20 32 5 12 5 12 20 33 20 33 3 19 3 19 3 18 3 -158.0849 -36.9776 82.7427 65.2216 -173.6711 -53.9509 91.3901 -31.2599 -149.0692 -132.0225 105.3276 -12.4817 -140.3041 97.3562 -21.0786 83.7164 -38.6233 -157.0581 67.5449 -52.736 -168.9817 -114.725 124.994 8.7483 177.278 -2.2814 -0.6847 179.7559 2.0783 -177.5483 -179.8774 0.496 0.5676 -179.3607 -179.8309 0.2408 179.0521 -2.2022 -0.4667 178.279 -179.5314 -62.7535 62.8803 -55.2466 61.5313 -172.8349 60.7801 177.558 -56.8082 -177.8266 -60.883 64.491 -54.1308 62.8128 -171.8132 62.8092 179.7529 -54.8732 180.0724 -0.2499 -0.0076 179.6701 0.0961 179.9484 -179.8148 0.0375 -0.0624 -179.7627 179.5543 -0.146 0.3689 -179.9346 -178.3984 1.2982 179.8856 -0.1957 0.0353 179.9541 179.8814 -0.0377 0.184 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 322.5102999999998 AuxInfo=1/0/N:19,15,16,17,10,11,18,8,20,12,9,14,13,1,2,3,6,7,5,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:33ClClClO1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s6;s9;s4s7;s5s12s13;s9;s1s10;s2s11;s12;s15;s3s18s19;s8;s8;s10;s10;s11;s11;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.917885 0.000000 10.194461 8.628739 0.000000 7.248369 5.760992 7.507207 0.000000 9.344520 6.837833 5.738637 2.858129 0.000000 4.030896 4.029947 7.112721 4.018240 5.643371 0.000000 5.910302 5.252424 5.882782 2.376705 3.468030 2.387878 0.000000 4.515401 5.109379 6.939116 3.032864 4.830047 1.464704 1.442681 0.000000 6.561242 5.673666 4.493314 3.493531 3.469861 3.065094 1.407396 2.522198 0.000000 2.712345 4.488012 8.386759 5.051387 7.008902 1.465926 3.695910 2.423928 4.441535 0.000000 5.106664 2.712463 7.386166 3.791715 5.346364 1.464754 2.787215 2.399337 3.500392 2.396206 0.000000 7.926693 6.217734 3.959598 3.547613 2.410126 4.289932 2.301773 3.685215 1.393448 5.717297 4.397408 0.000000 6.991309 5.549546 6.340113 1.212080 2.420499 3.473004 1.384514 2.502060 2.301232 4.719989 3.416233 2.392840 0.000000 8.217772 6.169217 5.272640 2.403906 1.207084 4.526392 2.310221 3.718586 2.291213 5.910511 4.390616 1.460337 1.524030 0.000000 6.277691 6.027535 4.020648 4.808630 4.741615 3.259015 2.518592 3.097040 1.382726 4.455167 3.972324 2.409602 3.646862 3.610879 0.000000 1.779769 5.945558 8.500185 5.798442 7.666764 2.446759 4.204179 2.875038 4.783572 1.520842 3.746204 6.154256 5.376433 6.512444 4.533509 0.000000 5.328564 1.779818 7.854606 5.254211 6.547671 2.445889 4.164134 3.746781 4.575642 2.860901 1.520845 5.449214 4.849423 5.631302 4.720539 4.240294 0.000000 8.931912 7.033324 2.700994 4.868964 3.110759 5.384898 3.617211 4.927293 2.437203 6.802190 5.493840 1.378648 3.751501 2.574527 2.846970 7.153338 6.336026 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3.109957 2.958992 4.499157 5.249750 4.480556 5.362597 0.000000 5.478113 5.477459 8.021710 2.458501 5.032855 2.168180 2.059928 1.112564 3.415050 2.973628 2.774952 4.365870 2.535669 4.043628 4.217430 4.067264 4.218551 5.719877 5.595672 6.205099 1.798698 0.000000 2.930172 5.678432 9.068502 5.176678 7.533402 2.166564 4.045677 2.604189 4.909780 1.111661 3.171526 6.238477 5.064359 6.399901 4.947375 2.176637 4.165669 7.375662 6.309884 7.374271 2.477978 2.763994 0.000000 2.968208 4.367618 9.117225 5.765703 7.910848 2.119298 4.556738 3.361791 5.245417 1.103929 2.513617 6.538067 5.575765 6.786959 5.165284 2.161452 2.956199 7.581184 6.424355 7.501525 3.613479 3.705974 1.774725 0.000000 5.287179 2.923605 9.066521 4.260160 6.544670 2.164958 3.888572 3.102528 4.878983 2.677031 1.111383 5.827483 4.366314 5.633743 5.372978 4.070369 2.180782 7.028153 6.648868 7.357814 3.968333 3.040158 3.096306 2.367495 0.000000 6.162813 2.987333 7.685232 2.986657 4.829929 2.120978 2.617765 2.532320 3.539269 3.410041 1.103266 4.234899 2.863997 3.951813 4.329102 4.543377 2.162338 5.448110 5.511167 5.967828 3.610158 2.636863 3.924713 3.569455 1.779547 0.000000 4.705340 6.064373 4.972276 5.259654 5.764654 2.971451 2.883967 2.974127 2.187417 3.548424 4.093176 3.461791 4.229862 4.540206 1.091579 2.980912 4.264498 3.972706 2.182021 3.447621 2.714634 4.077525 4.193642 4.399646 5.044314 4.352853 0.000000 2.424042 6.480515 7.318975 6.060781 7.518729 2.796144 4.036433 3.124782 4.127061 2.208998 4.197364 5.542562 5.415755 6.272180 3.463474 1.101078 4.618049 6.299005 4.554378 5.853999 2.478268 3.977789 2.561637 3.101008 4.718580 4.881922 2.427814 0.000000 2.438908 5.357005 7.469069 6.604865 7.955016 2.783070 4.604087 3.818356 4.596502 2.196642 3.728749 5.951440 5.944615 6.727219 3.859604 1.099672 3.567096 6.619856 4.806042 6.102666 3.660985 4.705004 3.103319 2.502512 4.258188 4.616263 2.866996 1.811172 0.000000 4.747845 2.425217 8.208140 5.988238 7.424690 2.760862 4.712204 4.191544 5.018492 2.999978 2.207776 6.039575 5.584796 6.401993 4.918803 3.520308 1.100871 6.860069 5.885430 6.765392 4.796838 4.756103 4.013492 2.489372 2.574667 3.101363 4.443503 4.367702 3.010944 0.000000 5.809108 2.439371 6.712197 5.110621 5.924949 2.774892 3.743593 3.813651 3.768217 3.736489 2.194704 4.533197 4.479326 4.960131 3.835518 4.165762 1.099227 5.253526 4.648064 5.277662 4.552282 4.505664 4.731637 3.710242 3.104426 2.491040 3.747198 4.649694 3.630923 1.808937 0.000000 9.704871 7.867636 2.953134 5.460955 3.062042 6.545894 4.518350 5.929080 3.464944 7.840718 6.810285 2.179874 4.368782 2.925952 3.975112 7.873801 6.945773 1.093702 3.465616 2.194414 6.216234 6.529746 8.368393 8.569712 7.837706 6.171828 5.066367 7.383420 7.690040 7.748131 6.065966 0.000000 6.690399 7.568134 2.901747 6.958585 6.342451 5.353519 4.714687 5.305708 3.415748 5.987365 6.209953 3.893766 5.745883 5.349321 2.180036 5.196357 5.994801 3.448230 1.094263 2.172520 5.074227 6.369920 6.688187 6.726845 7.260831 6.297432 2.511717 4.618829 4.771169 6.195297 5.137530 4.358593 0.000000 0.2498525 0.1414965 0.1187487 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= 229 230 230 231 231 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 61881 LenC2= 10589 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.40D-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= 230 230 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2141.71304454475 -2141.58592746118 0.127117083570 -2141.91980974744 -0.333882286259 -2141.93520202360 -0.015392276166 -2142.03004776903 -0.094845745429 -2142.03337244662 -0.003324677583 -2142.03439989208 -0.001027445467 -2142.03456065788 -0.000160765803 -2142.03459594067 -0.000035282780 -2142.03483714373 -0.000241203069 -2142.03483679196 0.000000351774 -2142.03483721886 -0.000000426895 -2142.03483753839 -0.000000319538 -2142.03483763949 -0.000000101093 -2142.03483764322 -0.000000003731 -2142.03483764351 -0.000000000290 -2142.03483764357 -0.000000000060 -2142.03483764353 0.000000000040 -2142.03483764 18 2.136295450403e+03 -8.852835817532e+03 2.675730503756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500328116. IVT= 210616 IEndB= 210616 NGot= 2818572288 MDV= 2326150673 LenX= 2326150673 LenY= 2326087732 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. -6.64422823e-01 -2.06619939e+00 -2.76877552e-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 17 17 17 8 8 7 7 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 -0.040491178 -0.010404909 -0.005072623 0.005409694 0.030125198 0.030127190 0.034995199 -0.023336863 0.013937209 -0.040676346 0.045827287 -0.019905554 0.046732387 0.055714976 0.000722892 0.003081073 -0.008135592 0.006282928 -0.015796647 0.004610093 -0.005084644 0.009074129 -0.005369491 -0.005665074 -0.007788065 -0.005959965 -0.000568911 0.000137391 -0.014955654 -0.010209049 0.000864950 -0.001534077 0.013648268 0.001716505 0.013606886 -0.002052152 0.029648944 -0.025550870 0.013316689 -0.015658352 -0.040024487 0.003577866 -0.009618691 -0.011361635 -0.002482960 0.023316654 0.002504594 -0.004419490 -0.005525810 -0.019345439 -0.010668008 0.010285753 -0.002833443 0.003296217 0.004300592 -0.005998735 0.001625335 -0.024753892 0.007638173 -0.007712002 -0.007774096 -0.008361834 -0.002332006 -0.001076976 0.011831157 -0.005318502 -0.008100505 0.009122570 -0.004365150 0.000347892 0.001030193 0.006586335 -0.005946609 0.010681486 -0.001469621 0.005337362 -0.000253826 -0.002743131 -0.005819094 -0.001724713 0.000959655 0.004669598 0.002396653 -0.003579401 0.003372784 -0.001980900 0.003252627 -0.004714489 -0.003270076 -0.004155698 0.003007702 -0.003851603 -0.001555604 0.005585944 0.003609379 0.000643277 0.001856200 -0.004444534 0.001383093 0.055714976 0.015286882 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2142.07205516391 -2142.07214920407 -0.000094040155 -2142.07214904690 0.000000157167 -2142.07210318257 0.000045864336 -2142.07210236493 0.000000817638 -2142.07210350300 -0.000001138072 -2142.07210357527 -0.000000072267 -2142.07210363510 -0.000000059832 -2142.07210363634 -0.000000001241 -2142.07210363672 -0.000000000381 -2142.07210363674 -0.000000000024 -2142.07210363682 -0.000000000077 -2142.07210364 12 2.134606153068e+03 -8.775327150939e+03 2.638028674738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500328116. IVT= 210616 IEndB= 210616 NGot= 2818572288 MDV= 2326150673 LenX= 2326150673 LenY= 2326087732 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.725552 -100.705425 -100.696438 -18.800197 -18.791420 -14.085991 -14.040337 -10.041367 -10.026919 -10.004369 -9.999530 -9.997579 -9.979391 -9.969623 -9.967223 -9.962369 -9.961205 -9.958653 -9.957374 -9.957199 -9.204495 -9.184026 -9.175051 -7.030461 -7.016399 -7.016084 -7.009796 -7.000827 -6.996188 -6.995948 -6.987203 -6.986973 -1.007721 -0.985147 -0.933934 -0.883424 -0.839563 -0.794546 -0.789995 -0.779552 -0.753377 -0.721544 -0.703390 -0.688887 -0.665197 -0.628572 -0.595364 -0.589652 -0.574297 -0.552173 -0.551060 -0.505645 -0.489424 -0.482204 -0.468914 -0.456563 -0.445885 -0.444557 -0.438773 -0.434581 -0.426928 -0.415147 -0.403325 -0.400703 -0.391191 -0.382419 -0.381152 -0.378202 -0.375563 -0.365365 -0.363933 -0.358537 -0.350535 -0.343644 -0.333843 -0.291512 -0.285782 -0.278021 -0.277467 -0.273207 -0.270484 -0.263776 -0.261312 -0.230367 -0.229725 -0.212931 -0.157628 -0.084000 -0.060915 -0.049467 -0.038106 -0.035662 0.000052 0.040581 0.047698 0.056162 0.059231 0.068168 0.082225 0.086021 0.093493 0.099571 0.102158 0.108879 0.115590 0.121346 0.124197 0.128497 0.134502 0.136951 0.151497 0.158976 0.169235 0.175644 0.179438 0.184757 0.189995 0.200726 0.210814 0.222118 0.225850 0.231105 0.249188 0.256414 0.267061 0.267314 0.269930 0.280697 0.288107 0.295450 0.296521 0.304191 0.313777 0.325802 0.326394 0.334918 0.339678 0.349586 0.353132 0.358687 0.374346 0.376210 0.378596 0.386289 0.389772 0.393948 0.400605 0.408997 0.411261 0.430669 0.438294 0.447143 0.455767 0.468630 0.478635 0.512208 0.517728 0.521303 0.540060 0.549994 0.571912 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0.06944 -0.05073 -0.05444 -0.00036 -0.09456 0.00683 -0.01677 -0.00875 0.00154 -0.05236 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 0.74383 1.22404 0.97405 1.01221 1.08228 0.92886 1.78740 1.79897 1.80095 0.22891 0.22806 0.22786 0.72390 0.87008 0.89614 0.66797 0.92000 0.93567 0.74383 1.22404 0.97399 1.01231 1.08223 0.92781 1.80265 1.79445 1.79025 0.22775 0.22836 0.22875 0.91751 0.81354 0.75914 0.97060 0.80990 0.74670 0.74384 1.22401 0.97476 1.01010 1.09074 0.92781 1.79098 1.79503 1.80136 0.22816 0.22780 0.22786 0.77433 0.82631 0.90087 0.73230 0.80574 0.95143 1.13256 0.85909 0.98278 0.85409 1.25405 1.10319 1.00470 0.37640 0.24666 0.34888 1.13259 0.85905 0.98737 0.85824 1.18127 1.21331 0.95242 0.30328 0.30897 0.32717 1.15930 0.83105 0.82010 0.72784 0.99512 1.09331 0.94519 0.15346 0.27935 0.10661 1.15917 0.83098 0.81825 0.73012 0.97848 0.96917 1.14358 0.12091 0.06201 0.42051 1.17433 0.81424 0.73784 0.67380 0.75929 0.99207 0.86544 0.05829 0.23774 0.11045 1.17437 0.81384 0.76546 0.34020 0.87508 0.90704 0.79668 -0.07144 -0.11154 0.18197 1.17433 0.81425 0.73513 0.61959 0.83036 0.85048 0.95447 0.11464 0.03177 0.20168 1.17433 0.81422 0.73502 0.62018 0.96929 0.86531 0.80019 0.22740 0.12536 -0.00844 1.17425 0.81388 0.74721 0.45371 0.90855 0.90526 0.83242 -0.14381 -0.09901 0.22430 1.17456 0.81394 0.79109 0.28523 0.89452 0.84033 0.74415 0.15320 0.08244 0.16342 1.17457 0.81372 0.78480 0.40078 0.87148 0.90530 0.70683 0.14364 0.07437 0.16992 1.17432 0.81406 0.75084 0.52209 0.93815 0.89998 0.79552 0.12991 0.02211 0.23947 1.17451 0.81405 0.73806 0.76672 0.76205 0.86568 0.94681 0.13874 0.10609 0.26682 1.17450 0.81406 0.73700 0.77306 0.97309 0.84315 0.76041 0.28115 0.14907 0.07695 1.17438 0.81399 0.75492 0.55680 0.95141 0.90595 0.75446 0.18124 0.02769 0.18579 1.17442 0.81405 0.75729 0.54637 0.88811 0.95609 0.75489 -0.06944 0.15043 0.20293 1.17446 0.81401 0.74548 0.66160 0.83437 0.87473 0.83416 -0.02618 -0.01490 0.23554 0.51497 0.24112 0.50749 0.22499 0.51148 0.24878 0.51290 0.24018 0.51084 0.24988 0.51348 0.22478 0.51368 0.22328 0.51306 0.23337 0.50970 0.21907 0.51224 0.22595 0.50973 0.21597 0.50627 0.19694 0.50974 0.22789 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 Cl Cl Cl O O N N 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 -0.051191 -0.053820 -0.033426 -0.162409 -0.123660 -0.111336 -0.233167 -0.423500 0.328348 -0.326694 -0.322863 0.183262 0.057122 -0.045410 -0.286459 -0.579530 -0.582446 -0.306615 -0.175131 -0.133288 0.243905 0.267523 0.239736 0.246919 0.239277 0.261731 0.263040 0.253570 0.271233 0.261809 0.274304 0.296791 0.262375 0.00000 -6.69579662e-01 -1.69389781e+00 -6.56410924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7019 -4.3055 -1.6684 4.9211 -152.4179 -159.2281 -146.4013 -9.7416 2.4616 -2.8515 0.2645 -6.5456 6.2811 -9.7416 2.4616 -2.8515 123.0488 42.6650 -125.3990 22.3746 73.2436 -19.6551 56.1751 26.2595 -11.1137 28.7132 -7382.7975 -3395.4610 -2060.4092 -164.2264 31.6123 -101.8642 -188.3420 190.8973 -279.7832 -1972.9052 -1580.8162 -881.4143 -160.9311 6.5434 54.3705 0 -2142.0721036 5.288E-9 9.877E-5 0.1966558,-4.8665157,4.6698599,-7.2426529,1.830106,-2.1200124 C01 [X(C13H13Cl3N2O2)] -0.6695797 -1.6938978 -0.6564109 @ -0.000013199 -0.000003543 -0.000009865 0.000012475 -0.000000455 -0.000020161 -0.000151230 0.000117391 -0.000048766 0.000175608 -0.000242135 0.000121607 -0.000157705 -0.000112827 0.000087538 0.000035258 -0.000262927 -0.000151986 -0.000043833 0.000043978 0.000112578 0.000017266 0.000054861 -0.000061754 0.000059484 0.000051977 -0.000036965 -0.000218097 -0.000008642 -0.000046475 0.000047328 0.000212493 0.000241536 0.000042396 -0.000208908 0.000141259 -0.000154478 0.000170333 -0.000113983 0.000122893 0.000308221 -0.000316142 -0.000013595 -0.000026073 0.000037249 0.000058499 -0.000008217 -0.000011664 -0.000033217 0.000015130 0.000009477 -0.000097659 0.000053601 0.000006187 -0.000062600 0.000063658 -0.000042017 0.000250440 -0.000194941 0.000067369 0.000022246 -0.000004256 0.000020040 -0.000018705 0.000034074 -0.000003433 0.000060889 0.000011303 0.000034678 -0.000021054 -0.000023965 0.000000829 0.000008566 -0.000031037 -0.000022246 0.000002701 -0.000001710 0.000007963 -0.000002356 -0.000029648 -0.000023623 0.000020676 -0.000028549 -0.000014657 0.000019063 0.000053803 0.000048280 -0.000003276 0.000004335 -0.000005021 0.000025073 -0.000008766 -0.000010620 0.000015336 0.000010306 -0.000009883 -0.000005191 -0.000008862 0.000012671 322.5102999999998 AuxInfo=1/0/N:19,15,16,17,10,11,18,8,20,12,9,14,13,1,2,3,6,7,5,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:33ClClClO1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s6;s9;s4s7;s5s12s13;s9;s1s10;s2s11;s12;s15;s3s18s19;s8;s8;s10;s10;s11;s11;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000153455 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H13Cl3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.5102999999998 0 1 AuxInfo=1/0/N:19,15,16,17,10,11,18,8,20,12,9,14,13,1,2,3,6,7,5,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:33ClClClO1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s6;s9;s4s7;s5s12s13;s9;s1s10;s2s11;s12;s15;s3s18s19;s8;s8;s10;s10;s11;s11;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20220.inp" -scrdir="/scratch/" chk=000153455-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 000153455 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 35 35 35 16 16 14 14 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 34.9688527 34.9688527 34.9688527 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 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 3 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000110 0.101751 0.029955 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.421636e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.6202296833 250 568 250 86 86 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 33 33 33 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 0 322.5102999999998 AuxInfo=1/0/N:19,15,16,17,10,11,18,8,20,12,9,14,13,1,2,3,6,7,5,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:33ClClClO1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s6;s9;s4s7;s5s12s13;s9;s1s10;s2s11;s12;s15;s3s18s19;s8;s8;s10;s10;s11;s11;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.054682 0.000000 9.509630 8.911635 0.000000 7.814400 5.807537 7.725722 0.000000 9.676681 7.040124 5.902717 3.059127 0.000000 4.154922 4.142990 7.419862 3.946086 5.835194 0.000000 6.109696 5.354758 6.024965 2.378010 3.583876 2.451488 0.000000 4.916515 5.228864 7.120099 2.957014 4.952507 1.478409 1.464941 0.000000 6.405712 5.801924 4.616394 3.543107 3.578816 3.207051 1.425293 2.578843 0.000000 2.804495 4.869486 8.394109 5.180028 7.253134 1.483905 3.750563 2.482058 4.422843 0.000000 5.197194 2.801799 7.960325 3.864910 5.783623 1.484099 3.046422 2.501699 3.870250 2.509624 0.000000 7.830018 6.378730 4.088054 3.639581 2.477300 4.458342 2.339144 3.755342 1.426467 5.774154 4.829777 0.000000 7.402775 5.657358 6.492939 1.251379 2.506937 3.535446 1.414838 2.529967 2.336897 4.884311 3.676318 2.419289 0.000000 8.445732 6.334069 5.408005 2.542826 1.251529 4.683164 2.384021 3.805388 2.353922 6.082894 4.795914 1.477249 1.572241 0.000000 5.771348 6.163410 4.123345 4.866490 4.866789 3.436007 2.554644 3.178520 1.405119 4.331661 4.338125 2.461894 3.705620 3.690585 0.000000 1.889654 5.753046 7.884502 6.210376 7.857420 2.479840 4.332604 3.292776 4.564555 1.535796 3.675786 5.981382 5.665772 6.621542 3.998203 0.000000 5.430359 1.888466 7.727721 5.085893 6.424720 2.463324 3.988217 3.707442 4.356917 3.223057 1.534741 5.235123 4.689972 5.463395 4.518322 3.952291 0.000000 8.619881 7.227196 2.793005 5.006105 3.195831 5.585927 3.672292 5.015994 2.472831 6.827739 5.975417 1.407443 3.810535 2.616414 2.881454 6.797493 6.122180 0.000000 6.790273 7.031067 2.790586 5.948260 5.253793 4.793810 3.791119 4.583042 2.419316 5.646866 5.574611 2.799714 4.717255 4.256091 1.418372 5.120808 5.509622 2.467339 0.000000 8.133659 7.503762 1.819792 5.992526 4.570329 5.691831 4.206161 5.318361 2.796892 6.741958 6.264435 2.403381 4.745780 3.833546 2.460136 6.401980 6.215612 1.408575 1.413258 0.000000 4.440818 6.159125 7.103268 3.763725 5.555768 2.102596 2.109389 1.106214 2.850503 2.554330 3.425489 4.120633 3.269828 4.383432 3.109957 2.958992 4.499157 5.249750 4.480556 5.362597 0.000000 5.478112 5.477460 8.021710 2.458501 5.032855 2.168180 2.059928 1.112564 3.415050 2.973627 2.774952 4.365871 2.535669 4.043628 4.217430 4.067264 4.218551 5.719877 5.595672 6.205099 1.798698 0.000000 2.930172 5.678432 9.068501 5.176678 7.533402 2.166564 4.045678 2.604189 4.909781 1.111661 3.171526 6.238477 5.064360 6.399901 4.947375 2.176637 4.165669 7.375662 6.309884 7.374271 2.477978 2.763994 0.000000 2.968208 4.367618 9.117225 5.765704 7.910848 2.119298 4.556738 3.361792 5.245418 1.103930 2.513617 6.538068 5.575766 6.786960 5.165284 2.161451 2.956198 7.581184 6.424355 7.501525 3.613479 3.705975 1.774726 0.000000 5.287178 2.923606 9.066520 4.260160 6.544670 2.164958 3.888572 3.102528 4.878982 2.677030 1.111383 5.827483 4.366314 5.633743 5.372977 4.070369 2.180782 7.028153 6.648867 7.357814 3.968332 3.040158 3.096306 2.367495 0.000000 6.162813 2.987333 7.685232 2.986657 4.829929 2.120978 2.617766 2.532321 3.539270 3.410041 1.103266 4.234899 2.863998 3.951813 4.329102 4.543377 2.162339 5.448110 5.511168 5.967828 3.610158 2.636863 3.924713 3.569455 1.779547 0.000000 4.705340 6.064373 4.972276 5.259654 5.764654 2.971451 2.883968 2.974127 2.187419 3.548424 4.093176 3.461792 4.229862 4.540206 1.091580 2.980912 4.264498 3.972706 2.182022 3.447622 2.714634 4.077525 4.193642 4.399646 5.044314 4.352854 0.000000 2.424041 6.480516 7.318975 6.060781 7.518729 2.796144 4.036434 3.124782 4.127062 2.208998 4.197364 5.542563 5.415755 6.272180 3.463475 1.101078 4.618049 6.299005 4.554379 5.854000 2.478268 3.977789 2.561637 3.101008 4.718579 4.881922 2.427814 0.000000 2.438908 5.357006 7.469069 6.604866 7.955017 2.783071 4.604088 3.818356 4.596503 2.196642 3.728750 5.951441 5.944616 6.727219 3.859605 1.099671 3.567096 6.619857 4.806043 6.102667 3.660985 4.705004 3.103319 2.502511 4.258188 4.616264 2.866996 1.811173 0.000000 4.747845 2.425217 8.208139 5.988238 7.424691 2.760862 4.712204 4.191545 5.018493 2.999977 2.207776 6.039576 5.584797 6.401993 4.918803 3.520308 1.100871 6.860069 5.885431 6.765392 4.796838 4.756104 4.013492 2.489371 2.574667 3.101364 4.443503 4.367702 3.010944 0.000000 5.809108 2.439371 6.712197 5.110621 5.924949 2.774892 3.743593 3.813651 3.768217 3.736488 2.194703 4.533197 4.479326 4.960131 3.835518 4.165761 1.099226 5.253526 4.648064 5.277663 4.552281 4.505664 4.731637 3.710241 3.104425 2.491040 3.747198 4.649694 3.630924 1.808937 0.000000 9.704871 7.867636 2.953134 5.460955 3.062042 6.545894 4.518351 5.929081 3.464944 7.840717 6.810285 2.179874 4.368782 2.925952 3.975112 7.873801 6.945774 1.093702 3.465615 2.194413 6.216234 6.529746 8.368394 8.569713 7.837706 6.171829 5.066368 7.383421 7.690041 7.748131 6.065967 0.000000 6.690400 7.568134 2.901747 6.958585 6.342452 5.353519 4.714687 5.305709 3.415749 5.987364 6.209952 3.893767 5.745884 5.349321 2.180036 5.196356 5.994801 3.448230 1.094263 2.172521 5.074227 6.369921 6.688187 6.726845 7.260831 6.297432 2.511717 4.618830 4.771170 6.195298 5.137531 4.358594 0.000000 C13H13Cl3N2O2 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 0 322.5102999999998 AuxInfo=1/0/N:19,15,16,17,10,11,18,8,20,12,9,14,13,1,2,3,6,7,5,4/E:(3,4)(5,6)(14,15)/CRV:1.3,2.3,7.3,9.3,10.3,11.3,12.3,13.3,19.1,20.1/rA:33ClClClO1O1NNCC3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s6;s6;s9;s4s7;s5s12s13;s9;s1s10;s2s11;s12;s15;s3s18s19;s8;s8;s10;s10;s11;s11;s15;s16;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2498525 0.1414965 0.1187487 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= 12561 NPrTT= 61881 LenC2= 10589 LenP2D= 33034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 5.40D-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= 231 231 231 231 231 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -2141.75520313668 -2141.51377453765 0.241428599033 -2141.96107541676 -0.447300879109 -2141.96187212158 -0.000796704827 -2142.06656590016 -0.104693778578 -2142.07060653956 -0.004040639397 -2142.07171141108 -0.001104871525 -2142.07194922851 -0.000237817428 -2142.07200064818 -0.000051419673 -2142.07200483656 -0.000004188380 -2142.07209864940 -0.000093812834 -2142.07210083208 -0.000002182686 -2142.07209983744 0.000000994644 -2142.07210100286 -0.000001165420 -2142.07210108329 -0.000000080428 -2142.07210108526 -0.000000001974 -2142.07210108571 -0.000000000444 -2142.07210108572 -0.000000000016 -2142.07210108567 0.000000000055 -2142.07210109 19 2.134606186249e+03 -8.775327148473e+03 2.638028631455e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 209524 IEndB= 209524 NGot= 402653184 MDV= 402523051 LenX= 402523051 LenY= 402460110 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652600 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= 760000000 NMat= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.11D+02 1.23D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.51D+02 2.06D+00. 99 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 6.18D-01 8.47D-02. 99 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.84D-04 2.70D-03. 84 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 1.66D-07 4.17D-05. 14 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 1.70D-11 3.78D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 3.23D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 496 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 227.915 1.162 215.300 -24.688 26.339 138.748 391.583 17.958 446.418 -58.203 86.426 238.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3841.900S Fri Sep 1 10:54:48 2017 -100.72556 -100.70542 -100.69644 -18.80020 -18.79142 -14.08599 -14.04031 -10.04137 -10.02692 -10.00436 -9.99953 -9.99758 -9.97939 -9.96963 -9.96721 -9.96238 -9.96121 -9.95865 -9.95738 -9.95721 -9.20450 -9.18402 -9.17505 -7.03047 -7.01640 -7.01609 -7.00979 -7.00083 -6.99618 -6.99594 -6.98720 -6.98697 -1.00772 -0.98515 -0.93394 -0.88342 -0.83957 -0.79455 -0.78999 -0.77955 -0.75338 -0.72155 -0.70339 -0.68889 -0.66520 -0.62857 -0.59537 -0.58965 -0.57430 -0.55218 -0.55106 -0.50564 -0.48942 -0.48221 -0.46892 -0.45657 -0.44589 -0.44455 -0.43877 -0.43458 -0.42693 -0.41515 -0.40333 -0.40070 -0.39119 -0.38242 -0.38116 -0.37820 -0.37556 -0.36536 -0.36394 -0.35854 -0.35053 -0.34364 -0.33384 -0.29151 -0.28579 -0.27803 -0.27747 -0.27320 -0.27048 -0.26378 -0.26131 -0.23037 -0.22972 -0.21292 -0.15763 -0.08400 -0.06092 -0.04946 -0.03811 -0.03566 0.00005 0.04059 0.04770 0.05616 0.05923 0.06817 0.08223 0.08602 0.09349 0.09957 0.10217 0.10888 0.11560 0.12136 0.12420 0.12849 0.13451 0.13695 0.15151 0.15898 0.16925 0.17565 0.17945 0.18476 0.19000 0.20073 0.21082 0.22209 0.22584 0.23112 0.24919 0.25643 0.26706 0.26732 0.26995 0.28070 0.28807 0.29547 0.29652 0.30420 0.31379 0.32583 0.32643 0.33491 0.33968 0.34959 0.35309 0.35871 0.37435 0.37621 0.37857 0.38629 0.38977 0.39396 0.40060 0.40901 0.41126 0.43066 0.43831 0.44715 0.45577 0.46864 0.47863 0.51221 0.51772 0.52131 0.54009 0.55000 0.57191 0.58330 0.59554 0.60325 0.61317 0.62478 0.64461 0.65724 0.67123 0.67903 0.68818 0.69672 0.69884 0.70786 0.72142 0.73033 0.75155 0.76692 0.78096 0.78410 0.79247 0.81862 0.82860 0.83574 0.84590 0.86544 0.87498 0.88626 0.91209 0.91729 0.92336 0.94904 0.95784 0.97477 0.99501 0.99916 1.02387 1.03711 1.05008 1.06196 1.06997 1.08817 1.09592 1.11161 1.12878 1.14503 1.15747 1.19278 1.22283 1.23238 1.29407 1.31353 1.36146 1.40699 1.47249 1.53086 1.65741 1.70160 5.85370 5.88594 5.88803 5.88841 5.88998 5.89651 5.89918 5.90724 5.91615 8.64144 8.67205 8.79703 22.22607 22.43665 22.44391 22.47282 22.48080 22.51384 22.53387 22.56643 22.57940 22.60207 22.64420 22.67047 22.74950 31.48354 31.50497 41.50426 41.52662 217.51371 217.54937 217.70101 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 Cl Cl Cl O O N N 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 -0.051211 -0.053824 -0.033443 -0.162394 -0.123661 -0.111354 -0.233374 -0.423421 0.328628 -0.326685 -0.322980 0.183312 0.057151 -0.045416 -0.286507 -0.579507 -0.582450 -0.306559 -0.175213 -0.133216 0.243877 0.267502 0.239729 0.246920 0.239330 0.261748 0.262929 0.253565 0.271218 0.261826 0.274294 0.296790 0.262396 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 Cl Cl O O N N C C C C C C C C C C C C C -0.051211 -0.053824 -0.033443 -0.162394 -0.123661 -0.111354 -0.233374 0.087959 0.328628 0.159964 0.178098 0.183312 0.057151 -0.045416 -0.023578 -0.054724 -0.046330 -0.009769 0.087183 -0.133216 0.00000 5.89513161e-01 1.84218184e+00 -8.33120350e-02 2.27915228e+02 1.16172632e+00 2.15299698e+02 -2.46880558e+01 2.63390260e+01 1.38747544e+02 -5.4264 -2.6691 -0.0006 0.0019 0.0023 5.5201 12.8517 22.9384 31.0532 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5835 22.9362 31.0379 33.1589 63.5562 76.0418 83.0641 84.9695 110.9012 133.6983 145.0105 172.8373 192.3857 214.3058 228.2224 246.5936 297.3446 306.6256 330.9482 350.9868 366.7317 368.3391 399.3355 425.3163 460.4250 473.1674 524.9031 552.2209 573.0768 642.1137 676.2776 681.8952 696.7888 708.1363 723.5519 775.2743 780.8856 801.0937 816.1629 826.4918 859.7804 912.0019 939.5572 945.9970 990.4219 1003.1420 1017.4348 1042.6084 1057.0522 1062.6475 1066.1169 1090.9177 1107.2024 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