Gaussian 09 GINC-KIMIK2033 CBGUSER 000102549 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1844.inp" -scrdir="/scratch/" chk=000102549.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000102549 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 7 29 8 30 5 7 13 14 6 8 15 16 9 17 18 10 19 20 11 21 12 22 23 24 25 26 27 28 12 1.4275 0.9729 1.4274 0.9727 1.5302 1.5325 1.0985 1.0979 1.5304 1.5317 1.0977 1.0988 1.5209 1.0961 1.0947 1.5209 1.0944 1.0961 1.4693 1.0954 1.4693 1.0957 1.0946 1.0945 1.0947 1.0947 1.0947 1.0946 1.2011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 5 5 5 7 7 13 6 6 6 8 8 15 3 3 3 9 9 17 4 4 4 10 10 19 1 1 1 3 3 11 2 2 2 4 4 12 5 5 5 23 23 24 6 6 6 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 29 30 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 3 11 21 11 21 21 4 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.0623 107.5843 113.0925 109.6082 109.6949 109.8831 108.7177 105.5659 113.1414 109.9372 109.4884 109.0451 109.4607 105.4822 111.3742 109.8483 110.5025 109.1163 108.5215 107.3764 111.3881 110.8529 109.7698 108.0069 109.3567 107.3601 108.6976 109.2818 106.9461 112.3968 109.6564 109.706 107.6343 109.3452 107.7851 112.0642 109.5662 110.3161 110.9874 110.2538 111.0134 108.0907 108.3217 108.0679 111.0176 110.9868 110.2564 108.3284 108.0757 108.0696 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 7 8 7 8 11 12 11 12 12 11 12 11 18 19 18 19 -1 -1 -2 -2 179.7846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.8158 180.1196 180.203 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 29 29 29 30 30 30 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 8 8 8 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 3 3 3 21 21 21 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 3 11 21 4 12 22 9 17 18 9 17 18 9 17 18 1 11 21 1 11 21 1 11 21 10 19 20 10 19 20 10 19 20 2 12 22 2 12 22 2 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 4 22 2 4 22 2 4 22 -57.6425 65.3514 -175.9603 174.8658 -63.1723 56.7657 176.773 55.7648 -62.5271 -60.2444 178.7474 60.4555 55.2286 -65.7796 175.9285 -175.755 63.1455 -59.1627 61.4149 -59.6846 178.0072 -53.6619 -174.7615 62.9304 -178.6507 -58.3554 60.0822 59.1736 179.4689 -62.0935 -56.2674 64.0279 -177.5345 178.6093 58.3506 -64.446 -58.7178 -178.9766 58.2269 56.2106 -64.0482 173.1553 60.2189 179.9584 -60.3139 -178.3456 -58.6061 61.1216 -61.6366 58.1029 177.8306 60.5378 -60.0059 -179.7203 -61.4202 178.0361 58.3217 -177.9545 61.5018 -58.2126 44.394 163.7255 -74.0613 165.183 -75.4856 46.7276 -72.6726 46.6589 168.8721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5457 LenP2D= 18079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.01D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00255 0.00299 0.00366 0.00374 0.00437 0.00463 0.00502 0.01230 0.02665 0.03303 0.03455 0.03609 0.03640 0.03745 0.03872 0.04077 0.04810 0.04832 0.04885 0.04907 0.05170 0.05422 0.05558 0.05568 0.05597 0.05608 0.06436 0.06774 0.07806 0.08276 0.08307 0.08496 0.08583 0.11287 0.12159 0.12183 0.12294 0.12341 0.15617 0.15960 0.16000 0.16001 0.16008 0.16087 0.16101 0.16740 0.17648 0.18263 0.19252 0.20265 0.21913 0.22026 0.22210 0.22748 0.29142 0.29243 0.29418 0.29668 0.30286 0.30906 0.33550 0.33824 0.33880 0.33946 0.33955 0.34132 0.34165 0.34193 0.34245 0.34271 0.34277 0.34284 0.34292 0.34295 0.34304 0.34372 0.35482 0.35814 0.37976 0.41860 0.52282 0.52963 1.05315 RFO step: Lambda=-2.50992940D-08. 1 2 0.00147483 0.00000100 0.00000055 0.00000029 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 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 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 2.80660 1.87510 2.80470 1.87432 2.92048 2.93024 2.09666 2.09212 2.91720 2.91791 2.09183 2.08982 2.91756 2.09561 2.09309 2.91776 2.09413 2.09622 2.79165 2.08897 2.79201 2.10424 2.09071 2.08843 2.09048 2.09032 2.09045 2.08862 2.33630 1.88556 1.89561 1.98716 1.91226 1.92091 1.90328 1.86474 1.87158 1.98326 1.92282 1.92737 1.86516 1.89074 1.87008 1.95912 1.90748 1.91023 1.91164 1.91510 1.85747 1.95603 1.91028 1.91275 1.91322 1.91027 1.85875 1.93600 1.94580 1.79303 1.96612 1.90597 1.90862 1.84399 1.95039 1.90282 1.98029 1.89983 1.88502 1.93862 1.94140 1.93987 1.88089 1.87902 1.88132 1.93660 1.93886 1.94371 1.87812 1.88225 1.88161 3.14118 3.16850 3.12797 3.14012 -1.19777 1.00855 3.05073 -2.93086 -0.76935 1.31300 3.10560 0.98109 -1.04676 -1.04120 3.11747 1.08963 1.01266 -1.11184 -3.13969 -3.00013 1.08804 -1.03623 1.14175 -1.05327 3.10564 -0.87577 -3.07079 1.08813 3.13685 -1.01994 1.01246 1.04463 -3.11215 -1.07975 -1.01773 1.10867 3.14107 -3.02052 1.12012 -0.97917 -0.89590 -3.03845 1.14545 1.11387 -1.02869 -3.12797 1.04928 -3.13884 -1.04240 -3.11177 -1.01671 1.07973 -1.07878 1.01628 3.11273 1.04578 -1.04275 -3.14044 -1.07894 3.11571 1.01803 -3.11160 1.08305 -1.01464 1.29315 -2.90539 -0.79037 -2.80427 -0.71962 1.39540 -0.67480 1.40985 -2.75832 0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00028 -0.00003 0.00011 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00008 -0.00005 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 -0.00017 0.00000 0.00010 -0.00001 -0.00001 -0.00005 0.00002 -0.00006 0.00003 -0.00002 -0.00002 0.00003 0.00000 -0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00012 -0.00005 -0.00011 0.00016 0.00007 0.00003 -0.00001 -0.00005 -0.00009 0.00009 -0.00002 0.00006 0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00003 0.00005 0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 -0.00007 -0.00016 0.00003 -0.00038 -0.00031 -0.00035 -0.00057 -0.00049 -0.00049 0.00016 0.00015 0.00012 0.00015 0.00015 0.00012 0.00007 0.00006 0.00003 -0.00037 -0.00033 -0.00052 -0.00039 -0.00034 -0.00054 -0.00030 -0.00026 -0.00045 -0.00070 -0.00069 -0.00067 -0.00075 -0.00074 -0.00072 -0.00069 -0.00068 -0.00066 -0.00052 -0.00051 -0.00063 -0.00050 -0.00049 -0.00061 -0.00052 -0.00051 -0.00063 0.00014 0.00012 0.00010 0.00018 0.00016 0.00014 0.00018 0.00016 0.00014 -0.00044 -0.00048 -0.00046 -0.00044 -0.00048 -0.00045 -0.00045 -0.00049 -0.00046 0.00120 0.00128 0.00129 0.00104 0.00113 0.00113 0.00129 0.00137 0.00137 0.00003 0.00002 -0.00008 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00001 -0.00002 0.00003 0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00002 0.00003 0.00006 0.00003 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00004 0.00003 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00006 0.00004 -0.00009 0.00004 -0.00012 0.00003 0.00013 -0.00003 -0.00006 -0.00006 0.00003 0.00007 0.00001 -0.00001 -0.00003 -0.00002 0.00008 0.00001 0.00000 -0.00004 -0.00003 0.00003 0.00001 -0.00009 0.00011 -0.00002 -0.00005 0.00012 -0.00009 -0.00002 -0.00009 0.00000 0.00009 -0.00007 0.00002 -0.00004 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 -0.00004 0.00006 0.00008 0.00013 0.00025 -0.00040 -0.00076 -0.00059 -0.00070 -0.00019 -0.00028 -0.00024 -0.00051 -0.00051 -0.00052 -0.00043 -0.00042 -0.00044 -0.00054 -0.00053 -0.00055 0.00049 0.00038 0.00038 0.00043 0.00032 0.00032 0.00048 0.00037 0.00037 -0.00054 -0.00050 -0.00048 -0.00066 -0.00061 -0.00059 -0.00053 -0.00048 -0.00047 0.00009 0.00018 0.00013 0.00006 0.00014 0.00009 0.00004 0.00013 0.00008 0.00014 0.00019 0.00020 0.00014 0.00019 0.00020 0.00010 0.00015 0.00016 -0.00033 -0.00035 -0.00040 -0.00043 -0.00044 -0.00049 -0.00036 -0.00038 -0.00043 0.00014 -0.00007 0.00013 0.00047 0.00027 0.00046 0.00040 0.00019 0.00039 0.00031 -0.00001 0.00003 -0.00003 -0.00001 -0.00008 0.00001 0.00000 0.00000 -0.00006 0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00003 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00018 0.00004 0.00009 0.00001 -0.00003 0.00001 0.00006 -0.00015 0.00007 -0.00014 0.00002 0.00017 -0.00003 -0.00009 -0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00000 0.00000 0.00007 0.00001 0.00000 -0.00007 -0.00001 -0.00009 -0.00005 -0.00020 0.00026 0.00005 -0.00002 0.00012 -0.00014 -0.00011 0.00000 -0.00003 0.00015 -0.00004 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00005 0.00000 -0.00004 0.00001 -0.00007 0.00004 0.00006 0.00005 0.00008 -0.00037 -0.00114 -0.00090 -0.00105 -0.00076 -0.00077 -0.00074 -0.00035 -0.00035 -0.00040 -0.00028 -0.00027 -0.00032 -0.00047 -0.00047 -0.00052 0.00012 0.00005 -0.00014 0.00004 -0.00003 -0.00022 0.00018 0.00011 -0.00008 -0.00124 -0.00119 -0.00116 -0.00140 -0.00135 -0.00132 -0.00122 -0.00117 -0.00113 -0.00042 -0.00033 -0.00050 -0.00044 -0.00035 -0.00052 -0.00047 -0.00038 -0.00055 0.00028 0.00031 0.00030 0.00032 0.00035 0.00034 0.00028 0.00032 0.00030 -0.00078 -0.00083 -0.00085 -0.00087 -0.00092 -0.00094 -0.00081 -0.00087 -0.00089 0.00134 0.00121 0.00141 0.00152 0.00139 0.00159 0.00169 0.00156 0.00176 2.80691 1.87509 2.80473 1.87428 2.92047 2.93016 2.09668 2.09212 2.91720 2.91786 2.09185 2.08984 2.91758 2.09559 2.09309 2.91775 2.09408 2.09625 2.79159 2.08895 2.79202 2.10423 2.09071 2.08844 2.09048 2.09034 2.09043 2.08865 2.33630 1.88538 1.89565 1.98725 1.91227 1.92088 1.90329 1.86481 1.87143 1.98333 1.92268 1.92738 1.86533 1.89070 1.86999 1.95909 1.90754 1.91027 1.91163 1.91506 1.85747 1.95604 1.91035 1.91276 1.91322 1.91019 1.85874 1.93591 1.94575 1.79283 1.96638 1.90602 1.90860 1.84411 1.95025 1.90271 1.98029 1.89980 1.88517 1.93858 1.94142 1.93987 1.88093 1.87903 1.88130 1.93666 1.93886 1.94367 1.87814 1.88218 1.88165 3.14124 3.16856 3.12805 3.13976 -1.19891 1.00765 3.04967 -2.93162 -0.77012 1.31227 3.10525 0.98074 -1.04716 -1.04148 3.11720 1.08930 1.01219 -1.11232 -3.14021 -3.00001 1.08809 -1.03637 1.14179 -1.05330 3.10543 -0.87559 -3.07068 1.08805 3.13560 -1.02113 1.01131 1.04322 -3.11351 -1.08107 -1.01895 1.10750 3.13994 -3.02094 1.11979 -0.97967 -0.89634 -3.03880 1.14493 1.11339 -1.02907 -3.12853 1.04956 -3.13853 -1.04210 -3.11145 -1.01636 1.08007 -1.07849 1.01660 3.11303 1.04501 -1.04358 -3.14129 -1.07980 3.11479 1.01708 -3.11241 1.08219 -1.01552 1.29449 -2.90418 -0.78896 -2.80275 -0.71823 1.39699 -0.67312 1.41141 -2.75656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.005524 0.001475 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.409502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 7 29 8 30 5 7 13 14 6 8 15 16 9 17 18 10 19 20 11 21 12 22 23 24 25 26 27 28 12 1.4852 0.9923 1.4842 0.9918 1.5455 1.5506 1.1095 1.1071 1.5437 1.5441 1.107 1.1059 1.5439 1.1089 1.1076 1.544 1.1082 1.1093 1.4773 1.1054 1.4775 1.1135 1.1064 1.1051 1.1062 1.1061 1.1062 1.1053 1.2363 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 5 5 5 7 7 13 6 6 6 8 8 15 3 3 3 9 9 17 4 4 4 10 10 19 1 1 1 3 3 11 2 2 2 4 4 12 5 5 5 23 23 24 6 6 6 26 26 27 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 29 30 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 10 19 20 19 20 20 3 11 21 11 21 21 4 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 108.0344 108.6102 113.8559 109.5647 110.0601 109.05 106.8419 107.2335 113.6323 110.1697 110.4299 106.8661 108.3311 107.1476 112.2491 109.2906 109.4484 109.5291 109.7272 106.4253 112.0725 109.4509 109.5926 109.6194 109.4503 106.4983 110.9249 111.4862 102.733 112.6505 109.2038 109.3559 105.653 111.7488 109.0238 113.4624 108.852 108.0036 111.0745 111.2339 111.1466 107.7673 107.66 107.7917 110.9592 111.0885 111.3663 107.6085 107.8447 107.8085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 7 8 7 11 12 11 12 11 12 18 19 18 -1 -1 -2 179.9763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.5418 179.2193 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 29 29 29 30 30 30 7 7 7 13 13 13 14 14 14 5 5 5 13 13 13 14 14 14 8 8 8 15 15 15 16 16 16 6 6 6 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 1 1 1 3 3 3 21 21 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 3 11 21 4 12 22 9 17 18 9 17 18 9 17 18 1 11 21 1 11 21 1 11 21 10 19 20 10 19 20 10 19 20 2 12 22 2 12 22 2 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 2 4 22 2 4 22 2 4 -68.6272 57.7858 174.7937 -167.926 -44.0807 75.2296 177.9377 56.2124 -59.9747 -59.6566 178.6181 62.431 58.0213 -63.704 -179.8911 -171.8945 62.3401 -59.3715 65.4173 -60.3481 177.9403 -50.1778 -175.9431 62.3453 179.728 -58.4381 58.01 59.8527 -178.3133 -61.8653 -58.3118 63.5221 179.9701 -173.0628 64.178 -56.1023 -51.3312 -174.0904 65.6293 63.8198 -58.9394 -179.2196 60.1194 -179.8424 -59.7248 -178.2916 -58.2534 61.8642 -61.8095 58.2287 178.3463 59.9189 -59.7452 -179.9339 -61.8185 178.5173 58.3286 -178.2815 62.0543 -58.1343 74.0918 -166.4666 -45.285 -160.6726 -41.231 79.9506 -38.6634 80.7782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.194711 0.000000 2.405964 5.875696 0.000000 5.866661 2.389171 5.569524 0.000000 3.783519 6.186466 1.530202 5.267454 0.000000 6.113527 3.773660 5.190782 1.530426 4.533574 0.000000 1.427473 4.809863 1.532463 4.921490 2.555277 4.955913 0.000000 4.808140 1.427353 4.927792 1.531720 5.044293 2.555564 4.139726 0.000000 4.922452 7.521961 2.520139 6.453590 1.520913 5.486476 3.897702 6.289693 0.000000 7.406333 4.908498 6.331604 2.520534 5.417387 1.520914 6.156235 3.898428 6.231451 0.000000 2.362561 3.421807 2.494620 3.542078 3.057543 3.777181 1.469300 2.670444 4.467570 5.095054 0.000000 3.420564 2.363402 3.548298 2.489153 3.851971 3.005581 2.670432 1.469313 5.199354 4.400799 1.201139 0.000000 2.673141 5.876790 1.098477 5.678378 2.162485 5.283140 2.167980 4.881106 2.764033 6.543369 2.752540 3.623868 0.000000 2.594237 6.830918 1.097884 6.625446 2.163150 6.251383 2.152585 5.967394 2.725649 7.331506 3.422879 4.550484 1.749072 0.000000 6.832756 2.618099 6.614259 1.097739 6.312312 2.166326 5.966552 2.156047 7.434290 2.760673 4.550054 3.423327 6.646065 7.681586 0.000000 5.896069 2.605008 5.736059 1.098828 5.408485 2.161410 4.922050 2.162190 6.702121 2.731293 3.657085 2.773829 6.037753 6.722999 1.748265 0.000000 4.059414 6.445383 2.163755 5.460336 1.096077 4.786958 2.771620 5.405748 2.146258 5.470338 3.381375 4.204820 3.069879 2.533881 6.532074 5.384619 0.000000 4.145740 5.491303 2.171027 4.329845 1.094718 3.482003 2.833470 4.238712 2.137610 4.408072 2.768234 3.247700 2.506886 3.073957 5.337014 4.579869 1.765357 0.000000 5.371261 4.096846 4.227416 2.175374 3.471118 1.094373 4.107325 2.806872 4.477295 2.130704 3.128094 2.678398 4.432815 5.257339 3.079820 2.533671 3.694310 2.442820 0.000000 6.410162 4.102043 5.388831 2.162937 4.787718 1.096055 5.339640 2.804314 5.543892 2.149318 4.158272 3.361842 5.262621 6.468310 2.512022 3.068311 5.252913 3.699853 1.764876 0.000000 2.036934 5.188160 2.162793 5.185294 2.795056 5.243559 1.095400 4.625226 4.183281 6.258280 2.108115 3.209244 3.071580 2.499245 6.255505 4.956502 2.562548 3.184959 4.350951 5.810223 0.000000 5.201424 2.047744 5.201734 2.161201 5.357017 2.836103 4.633909 1.095684 6.432255 4.234280 3.218018 2.115967 4.923594 6.258257 2.471408 3.064698 5.901448 4.506352 3.202555 2.643371 5.299900 0.000000 5.099985 7.565223 2.780741 6.579092 2.168866 5.596044 4.226850 6.292174 1.094636 6.459950 4.657762 5.292057 2.572817 3.069900 7.493383 6.992979 3.065073 2.494974 4.692661 5.442135 4.750605 6.248056 0.000000 5.856436 7.941813 3.471393 6.568703 2.159550 5.424019 4.706050 6.652223 1.094506 5.917422 5.110986 5.704216 3.763878 3.736965 7.502647 6.791196 2.474066 2.461093 4.449627 5.502310 4.866882 6.813989 1.772071 0.000000 5.040620 8.294981 2.781933 7.380159 2.169275 6.494293 4.194388 7.140901 1.094748 7.229365 5.056130 5.937921 3.133068 2.533415 8.394674 7.551541 2.501709 3.058603 5.454330 6.603020 4.364108 7.329171 1.774854 1.771907 0.000000 7.413574 5.045862 6.449307 2.784159 5.518715 2.169293 6.137175 4.206166 6.446668 1.094700 5.166405 4.570236 6.830511 7.387309 3.126175 2.540838 5.357268 4.621584 2.486091 3.067501 6.049408 4.776766 6.841833 6.118478 7.360724 0.000000 8.216513 5.062834 7.279270 2.779470 6.440594 2.168900 7.038806 4.216753 7.238152 1.094690 5.864183 5.016647 7.411875 8.308898 2.567594 3.078817 6.541206 5.402906 3.053253 2.507347 7.187099 4.432939 7.386263 6.928300 8.259030 1.774935 0.000000 7.799192 5.845139 6.407641 3.471805 5.304313 2.159617 6.484445 4.706914 5.872067 1.094551 5.578230 5.033886 6.600264 7.360081 3.762297 3.741140 5.381348 4.317740 2.454505 2.475268 6.598646 4.926811 6.086303 5.398327 6.882329 1.771991 1.771915 0.000000 0.972857 5.209399 2.540771 5.960858 3.993190 6.175813 1.960939 4.768425 4.980478 7.562043 2.571391 3.478398 2.382802 2.809960 6.868161 6.160915 4.499001 4.267458 5.500194 6.308136 2.843030 4.957810 4.945241 5.965041 5.158195 7.705377 8.320562 7.929400 0.000000 4.866337 0.972660 5.836306 3.234484 6.372297 4.490710 4.740526 1.955060 7.683935 5.741989 3.450663 2.548798 5.732728 6.735141 3.486403 3.520218 6.715783 5.770760 4.711433 4.687475 5.235455 2.261525 7.650832 8.218723 8.398927 5.931138 5.926924 6.621311 4.770928 0.000000 0.9363029 0.4886585 0.3354768 -9.89957 -9.89701 -9.89176 -9.89010 -9.88764 -9.88083 -9.87682 -0.95143 -0.95054 -0.73957 -0.73136 -0.69883 -0.66984 -0.64399 -0.59253 -0.57292 -0.53387 -0.52954 -0.49048 -0.47017 -0.45359 -0.43601 -0.41097 -0.40256 -0.40051 -0.39461 -0.35860 -0.35836 -0.33705 -0.32602 -0.32430 -0.31335 -0.30352 -0.29634 -0.28968 -0.28782 -0.28525 -0.28188 -0.24899 -0.23685 -0.22494 -0.21653 -0.00790 0.01320 0.05156 0.07133 0.08248 0.09090 0.09810 0.10707 0.11996 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0.07595 0.22087 0.13790 0.01909 0.01101 -0.00579 -0.04415 -0.03642 0.30835 0.06560 0.07768 0.00703 0.21151 0.27346 -0.28209 -0.27230 -0.22814 -0.25757 0.03305 -0.15146 -0.01418 0.01325 -0.04255 0.00946 -0.02006 -0.02663 0.00745 0.01593 0.01714 -0.05551 0.00140 -0.01778 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13229 0.85949 0.94480 0.90269 1.30124 1.10584 1.05676 0.50048 0.35827 0.24901 1.13231 0.85946 0.94610 0.90725 1.23491 0.96664 1.25911 0.45997 0.19403 0.44718 1.17429 0.81418 0.72960 0.60886 0.90391 0.86896 0.90138 0.17074 0.07286 0.15854 1.17427 0.81419 0.72857 0.60593 0.90011 0.85772 0.91886 0.15666 0.03609 0.18568 1.17424 0.81426 0.72491 0.59590 0.91083 0.85686 0.91325 0.15957 0.05092 0.17059 1.17424 0.81426 0.72465 0.59634 0.91126 0.85850 0.91061 0.16553 0.05745 0.16336 1.17435 0.81406 0.74692 0.55118 0.84832 0.78001 0.96535 0.05688 0.01016 0.23225 1.17435 0.81407 0.74662 0.56578 0.84586 0.80036 0.94771 0.10321 0.01386 0.18019 1.17421 0.81434 0.72626 0.67256 0.90708 0.90318 0.91384 0.19373 0.18189 0.20661 1.17422 0.81434 0.72653 0.67211 0.91126 0.89938 0.91315 0.20085 0.17646 0.20681 1.17449 0.81366 0.74888 0.29709 0.95514 0.80253 0.81855 0.01285 0.19797 0.18164 1.17449 0.81364 0.74801 0.32958 0.95243 0.80649 0.81661 0.02305 0.23023 0.15219 0.51687 0.29064 0.51497 0.26011 0.51550 0.26748 0.51345 0.26492 0.51862 0.27754 0.51930 0.25661 0.51967 0.25542 0.51943 0.28258 0.51771 0.22337 0.52146 0.25806 0.51542 0.27217 0.51567 0.26290 0.51533 0.27245 0.51509 0.26831 0.51548 0.27266 0.51584 0.26564 0.49772 0.16860 0.49818 0.15823 -0.7254 1.9234 2.4623 3.2076 -78.7489 -77.8313 -71.1800 -0.9215 0.8225 -7.8590 -2.8288 -1.9112 4.7401 -0.9215 0.8225 -7.8590 -11.8174 -34.6385 -2.4972 11.6376 15.7682 14.0773 -1.5474 -16.1586 20.8750 4.2300 -2840.8865 -1393.1428 -173.9092 28.3959 19.5023 -57.3444 -53.8535 18.9784 3.8466 -775.0591 -474.8518 -261.2027 -44.1572 3.5750 3.8697 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513485 0.000000 2.501034 6.006850 0.000000 6.033285 2.413233 5.522373 0.000000 3.889395 6.173384 1.545454 5.230933 0.000000 6.263683 3.824414 5.269111 1.543714 4.847588 0.000000 1.485189 4.922959 1.550617 5.027919 2.594462 5.202116 0.000000 4.920630 1.484186 5.003134 1.544094 5.140543 2.584244 4.190709 0.000000 5.059618 7.549354 2.564945 6.308423 1.543907 5.609529 3.962986 6.398573 0.000000 7.627521 4.968139 6.331187 2.560933 5.592774 1.544013 6.443609 3.952219 6.105719 0.000000 2.448546 3.531083 2.520136 3.627960 3.098388 3.977301 1.477276 2.713545 4.528530 5.319156 0.000000 3.535960 2.451691 3.603375 2.526612 3.918238 3.120274 2.713536 1.477470 5.277709 4.534298 1.236319 0.000000 2.789795 6.117329 1.109507 5.483226 2.183537 5.020438 2.181395 4.949574 2.807731 6.138480 2.775336 3.669050 0.000000 2.633091 6.960466 1.107105 6.611941 2.188117 6.371260 2.150547 6.037567 2.801488 7.399834 3.437803 4.600933 1.784522 0.000000 6.972820 2.531047 6.610954 1.106951 6.334403 2.187876 6.053790 2.145084 7.383099 2.812770 4.616013 3.440202 6.534967 7.699317 0.000000 6.114962 2.659984 5.469397 1.105884 4.973566 2.190398 4.960238 2.163633 6.102585 2.804153 3.675683 2.760781 5.638704 6.518362 1.780497 0.000000 4.137290 6.329481 2.179577 5.581587 1.108949 5.428916 2.811036 5.505373 2.181304 6.091417 3.422332 4.276431 3.096784 2.542401 6.665834 5.121520 0.000000 4.241028 5.411200 2.180628 4.209869 1.107618 3.777285 2.842223 4.307581 2.182864 4.498224 2.773908 3.274994 2.529407 3.099503 5.303215 3.969861 1.775168 0.000000 5.511198 4.184350 4.250690 2.179541 3.788525 1.108166 4.376059 2.820480 4.519142 2.181977 3.338258 2.786931 4.007281 5.340876 3.099417 2.546464 4.452926 2.738806 0.000000 6.467898 4.111328 5.658155 2.182193 5.461251 1.109270 5.599754 2.819817 6.145775 2.180618 4.367221 3.476513 5.210472 6.745314 2.534875 3.103215 6.171861 4.463397 1.776709 0.000000 2.037521 5.168434 2.180374 5.442080 2.834069 5.790312 1.105433 4.679246 4.252169 6.923621 2.118209 3.256974 3.091869 2.486143 6.450279 5.162724 2.598770 3.190739 5.001155 6.332823 0.000000 5.157296 2.126062 5.385915 2.176073 5.699481 2.795061 4.653562 1.113518 6.848648 4.231106 3.236471 2.107088 5.113540 6.406438 2.502460 3.081382 6.219461 4.897331 3.120495 2.572115 5.318775 0.000000 5.256101 7.677324 2.832954 6.302496 2.199111 5.398076 4.293112 6.395490 1.106357 5.913793 4.719330 5.364675 2.622670 3.163387 7.342830 6.279009 3.108450 2.549090 4.312462 5.761093 4.821775 6.677595 0.000000 6.004524 7.900757 3.528680 6.449826 2.200209 5.702699 4.786232 6.780511 1.105148 5.923981 5.187896 5.797457 3.821370 3.817951 7.481362 6.129263 2.525697 2.527935 4.679038 6.350108 4.950596 7.310480 1.786503 0.000000 5.170278 8.352947 2.830898 7.295874 2.199928 6.666145 4.270859 7.260542 1.106232 7.207988 5.128501 6.031218 3.175307 2.614709 8.385735 7.068073 2.548138 3.109638 5.567830 7.174175 4.448427 7.704736 1.786156 1.786679 0.000000 7.712469 5.138855 6.288419 2.825155 5.347556 2.197585 6.408141 4.270020 5.873134 1.106147 5.375403 4.698679 6.277547 7.318503 3.178450 2.615969 5.672049 4.269230 2.546067 3.106881 6.726102 4.793175 5.864699 5.546245 6.959606 0.000000 8.426309 5.077084 7.319415 2.825795 6.645204 2.199278 7.303047 4.268466 7.207824 1.106220 6.071333 5.139352 7.111561 8.404507 2.625572 3.160926 7.108608 5.542509 3.108713 2.547574 7.771997 4.453407 7.006578 7.021899 8.308641 1.785390 0.000000 8.015432 5.926372 6.497065 3.526409 5.712961 2.202051 6.846539 4.777740 5.953609 1.105252 5.856096 5.203269 6.186637 7.522505 3.826823 3.822384 6.327542 4.679950 2.529332 2.526041 7.404461 4.921419 5.613881 5.722858 7.055037 1.787297 1.786944 0.000000 0.992259 5.536897 2.737963 5.963704 4.195379 6.065601 2.025547 4.804726 5.240160 7.487983 2.615738 3.527112 2.614897 2.985429 6.864797 6.220107 4.665883 4.439771 5.344934 6.104095 2.867842 4.829729 5.227031 6.230135 5.419597 7.712153 8.259586 7.808739 0.000000 5.024401 0.991846 5.920644 3.277821 6.303141 4.579770 4.666030 2.031288 7.741253 5.832853 3.401885 2.535232 6.062498 6.784496 3.492862 3.499710 6.427965 5.680978 4.788052 4.793757 4.880736 2.483685 7.894030 8.200110 8.449550 6.006240 6.008816 6.742467 5.070492 0.000000 0.8875252 0.4721962 0.3247977 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5429 LenP2D= 17937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.165007946590 -541.261686800944 -0.096678854354 -541.488446739535 -0.226759938591 -541.496928625744 -0.008481886209 -541.500900634461 -0.003972008717 -541.501047384141 -0.000146749679 -541.501078062894 -0.000030678753 -541.501081834303 -0.000003771409 -541.501023404004 0.000058430299 -541.501023593750 -0.000000189746 -541.501023591296 0.000000002453 -541.501023617376 -0.000000026079 -541.501023618376 -0.000000001000 -541.501023618449 -0.000000000073 -541.501023618481 -0.000000000032 -541.501023618 15 5.395065152324e+02 -2.655583062596e+03 8.780003987959e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.85402073e-01 7.56719704e-01 9.68745227e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016128564 -0.030201242 -0.015349072 0.025504777 -0.016628374 -0.014785066 0.002351755 0.009353719 -0.004401708 -0.001227773 0.001954861 -0.001474443 -0.002532135 -0.000530509 0.003044385 0.002267827 -0.001548652 -0.000857660 0.007382925 0.013745204 0.006770740 -0.007305313 0.013255561 -0.003837666 -0.000939749 0.005381424 -0.000461362 0.001486800 0.004913965 0.000794181 -0.055329027 0.005190157 -0.019009397 0.054877759 0.006481098 0.020877415 0.003189051 -0.001587933 0.007448125 -0.005172241 -0.002321376 -0.004579698 0.005238173 -0.001686402 0.004378691 -0.002788086 -0.003141362 -0.004826799 0.001062297 -0.000213985 -0.008011261 0.008317631 -0.001403916 0.000474140 -0.008273262 -0.002980290 -0.000504995 -0.001055114 0.001027508 0.008333607 -0.002003787 -0.002343201 -0.005774720 -0.003092334 0.007382085 0.011730827 -0.000620341 0.000118314 0.007389785 0.000424512 0.007614457 -0.000361797 -0.007295245 0.000162636 -0.001041425 0.000497544 -0.000404839 -0.007114517 0.007471106 0.001022752 0.000700201 -0.001169533 0.007524253 0.000272644 0.000068376 -0.004151029 0.015623079 -0.005208030 -0.015984883 0.004553764 0.055329027 0.011483145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.514335779563 -541.514367894432 -0.000032114868 -541.514367468031 0.000000426401 -541.514420381025 -0.000052912994 -541.514420429893 -0.000000048869 -541.514420451406 -0.000000021513 -541.514420479222 -0.000000027816 -541.514420489993 -0.000000010771 -541.514420490349 -0.000000000356 -541.514420490347 0.000000000003 -541.514420490 10 5.386405500771e+02 -2.629135160252e+03 8.652992075066e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.764533 -18.761925 -9.977163 -9.976147 -9.916247 -9.914646 -9.902835 -9.898345 -9.895830 -9.895447 -9.886700 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0.940973 0.953256 0.968121 0.982828 1.005221 1.014026 1.028941 1.056461 1.067171 1.071419 1.074287 1.085155 1.100938 1.115190 1.132898 1.165557 1.196056 1.202942 1.220999 1.265622 1.277557 1.310745 1.386362 1.401363 1.684374 1.703238 22.348572 22.512203 22.528037 22.585499 22.610752 22.636183 22.641048 22.659915 22.664032 22.863816 41.504559 41.516724 29.118350 29.118232 15.960413 15.960608 15.945707 15.957779 15.957400 15.958731 15.957390 15.958652 15.957718 15.957734 2.511410 2.513937 1.569701 1.451262 1.593229 1.547798 1.581002 1.503598 1.579818 1.300084 1.284556 1.479914 1.616727 1.144105 1.244995 1.144011 1.066248 1.112912 1.119270 1.128150 1.119344 1.276351 1.113038 1.335791 1.605801 1.242568 1.630582 1.454859 1.748170 1.066059 1.086018 1.569051 1.573006 2.121416 2.076779 1.696967 1.576310 1.256086 1.396783 1.094452 1.185051 1.179313 1.308071 1.359417 1.049090 1.311245 1.155410 1.029391 1.838801 1.337933 1.716219 1.437038 1.398663 0.902306 1.262453 0.912348 1.279043 1.403719 1.336490 1.423628 1.278563 1.179159 1.485343 1.815893 1.683890 1.238208 1.335187 1.858344 1.654487 1.349641 1.176833 1.438062 1.417387 1.368542 1.545947 1.473010 1.518188 1.620660 1.603061 1.429689 1.703445 2.015119 2.241556 2.105926 2.356428 2.349552 2.127392 2.143941 2.005177 1.732180 1.785895 1.704242 1.961555 2.166017 2.214173 2.126835 2.233070 2.324180 2.614099 2.530676 2.965830 2.978897 3.100595 3.321350 3.546233 3.034620 2.847941 2.986494 2.941671 2.709428 3.032645 2.675549 2.870083 2.843302 2.550648 2.699256 2.608422 2.592760 2.654074 2.575205 2.591814 2.725515 2.587029 2.601723 2.942030 2.767901 2.974085 3.254028 2.876945 2.945007 4.774434 4.798940 57.388773 57.415159 57.408315 57.404888 57.399391 57.387283 57.380008 57.367894 57.373937 57.448998 105.849354 105.848351 5.386405500771D+02 PT1704S 2017-07-26T21:12:35.000+02:00 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H 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137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76453 -18.76193 -9.97716 -9.97615 -9.91625 -9.91465 -9.90283 -9.89835 -9.89583 -9.89545 -9.88670 -9.88371 -0.93109 -0.92849 -0.73703 -0.72755 -0.69602 -0.66816 -0.64120 -0.59127 -0.57145 -0.53262 -0.52735 -0.48702 -0.46340 -0.44229 -0.42658 -0.40467 -0.39690 -0.39511 -0.38978 -0.35525 -0.35360 -0.33688 -0.32628 -0.32254 -0.31395 -0.30146 -0.29787 -0.29421 -0.29113 -0.28914 -0.28373 -0.24653 -0.24083 -0.22527 -0.21928 -0.01940 -0.01163 0.05411 0.06221 0.07635 0.09189 0.09309 0.10172 0.11739 0.12383 0.13157 0.13739 0.13888 0.14441 0.15202 0.15925 0.16271 0.16618 0.17066 0.17415 0.18132 0.18567 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13241 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0.26965 0.51117 0.27120 0.51328 0.28869 0.51338 0.26924 0.51384 0.27192 0.51384 0.29266 0.51238 0.24085 0.51188 0.27678 0.51070 0.27818 0.51098 0.26895 0.51062 0.27789 0.51063 0.27532 0.51064 0.27757 0.51122 0.27179 0.48871 0.17824 0.48692 0.16859 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.425495 -0.436873 -0.376052 -0.365320 -0.354457 -0.362153 -0.171198 -0.145920 -0.688086 -0.688379 -0.021485 -0.058252 0.190957 0.221197 0.219577 0.217629 0.198031 0.217377 0.214241 0.193502 0.246770 0.211344 0.211122 0.220068 0.211484 0.214046 0.211792 0.216991 0.333049 0.344493 0.00000 -1.80607111e-01 7.14449264e-01 6.66248466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4591 1.8159 1.6934 2.5251 -80.9109 -77.3201 -71.8739 -2.9197 3.5758 -3.2506 -4.2093 -0.6185 4.8277 -2.9197 3.5758 -3.2506 -3.9504 -32.2291 1.6695 21.8663 23.7730 8.0116 -10.2043 -15.7337 1.4833 -4.2348 -2927.7645 -1474.1465 -190.4005 -20.6151 77.5376 -111.7767 13.3855 17.7662 -6.4770 -808.6400 -495.1932 -263.2470 -15.9567 14.9557 17.5391 0 -541.5144205 7.793E-9 1.476E-5 -3.1294907,-0.4598076,3.5892982,-2.1707352,2.6585008,-2.4167367 C01 [X(C10H18O2)] -0.1806071 0.7144493 0.6662485 @ -0.000042363 -0.000034842 0.000008523 -0.000037061 -0.000007078 0.000021772 0.000001509 -0.000015897 -0.000026574 -0.000026251 -0.000016453 0.000030169 -0.000002680 -0.000018924 -0.000007989 -0.000009285 0.000001265 -0.000015587 0.000028390 0.000066201 0.000009657 0.000033437 0.000004579 -0.000023773 -0.000004323 0.000012742 0.000000903 0.000020803 -0.000013641 0.000008568 -0.000009935 -0.000010084 -0.000010967 0.000004221 -0.000001285 0.000000826 -0.000006882 0.000001585 0.000004261 -0.000005011 0.000009261 0.000008317 0.000009319 0.000020501 -0.000002874 0.000001072 -0.000005096 -0.000007412 0.000007511 0.000003389 0.000001649 -0.000000772 0.000005215 -0.000000721 0.000012097 0.000006618 0.000005139 0.000002278 -0.000000503 0.000013374 0.000002227 -0.000014201 0.000002265 0.000011735 -0.000005523 0.000002956 0.000002606 -0.000005759 -0.000001704 -0.000001640 0.000003313 -0.000009692 -0.000002114 -0.000003095 -0.000003411 -0.000001122 0.000004245 -0.000008364 -0.000005726 -0.000001752 0.000004430 -0.000012039 0.000008318 0.000000753 0.000016165 0.000000405 -0.000007958 0.000013837 0.000006495 0.000003462 152.1058 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000102549 EM64L-G09RevD.01 26-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15364.inp" -scrdir="/scratch/" chk=000102549-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000102549 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000062 0.000025 0.082130 0.031553 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.210600e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.6809992573 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513485 0.000000 2.501035 6.006849 0.000000 6.033285 2.413233 5.522372 0.000000 3.889395 6.173384 1.545453 5.230933 0.000000 6.263682 3.824413 5.269110 1.543713 4.847588 0.000000 1.485189 4.922958 1.550617 5.027919 2.594462 5.202115 0.000000 4.920630 1.484185 5.003133 1.544094 5.140543 2.584244 4.190708 0.000000 5.059618 7.549353 2.564945 6.308423 1.543907 5.609529 3.962986 6.398572 0.000000 7.627522 4.968139 6.331187 2.560933 5.592774 1.544013 6.443609 3.952219 6.105719 0.000000 2.448546 3.531082 2.520136 3.627960 3.098388 3.977301 1.477276 2.713544 4.528530 5.319157 0.000000 3.535960 2.451690 3.603375 2.526612 3.918238 3.120274 2.713535 1.477470 5.277709 4.534298 1.236319 0.000000 2.789795 6.117329 1.109506 5.483225 2.183536 5.020438 2.181395 4.949574 2.807730 6.138480 2.775336 3.669050 0.000000 2.633091 6.960466 1.107105 6.611940 2.188116 6.371260 2.150548 6.037567 2.801488 7.399834 3.437803 4.600933 1.784522 0.000000 6.972820 2.531047 6.610955 1.106952 6.334404 2.187877 6.053790 2.145085 7.383100 2.812770 4.616013 3.440202 6.534967 7.699318 0.000000 6.114962 2.659983 5.469398 1.105884 4.973567 2.190398 4.960238 2.163633 6.102585 2.804153 3.675684 2.760781 5.638704 6.518362 1.780497 0.000000 4.137290 6.329481 2.179578 5.581587 1.108950 5.428916 2.811036 5.505373 2.181304 6.091418 3.422332 4.276432 3.096784 2.542401 6.665835 5.121520 0.000000 4.241028 5.411199 2.180628 4.209869 1.107618 3.777285 2.842223 4.307580 2.182864 4.498224 2.773909 3.274993 2.529406 3.099503 5.303215 3.969861 1.775168 0.000000 5.511197 4.184350 4.250689 2.179540 3.788525 1.108166 4.376059 2.820480 4.519142 2.181978 3.338257 2.786931 4.007280 5.340875 3.099417 2.546464 4.452925 2.738805 0.000000 6.467898 4.111328 5.658155 2.182193 5.461251 1.109269 5.599754 2.819817 6.145775 2.180618 4.367221 3.476512 5.210472 6.745313 2.534875 3.103215 6.171861 4.463397 1.776709 0.000000 2.037520 5.168434 2.180375 5.442080 2.834070 5.790312 1.105433 4.679246 4.252169 6.923621 2.118209 3.256974 3.091869 2.486143 6.450280 5.162725 2.598771 3.190739 5.001155 6.332823 0.000000 5.157295 2.126062 5.385915 2.176074 5.699481 2.795061 4.653561 1.113518 6.848648 4.231107 3.236470 2.107088 5.113540 6.406438 2.502460 3.081382 6.219461 4.897330 3.120495 2.572116 5.318774 0.000000 5.256101 7.677324 2.832953 6.302495 2.199111 5.398076 4.293112 6.395489 1.106357 5.913793 4.719330 5.364675 2.622669 3.163386 7.342830 6.279009 3.108450 2.549090 4.312462 5.761093 4.821775 6.677595 0.000000 6.004524 7.900756 3.528679 6.449825 2.200209 5.702699 4.786233 6.780510 1.105148 5.923981 5.187897 5.797456 3.821369 3.817950 7.481362 6.129263 2.525696 2.527934 4.679037 6.350108 4.950596 7.310479 1.786503 0.000000 5.170278 8.352946 2.830897 7.295873 2.199927 6.666144 4.270859 7.260541 1.106232 7.207988 5.128502 6.031218 3.175306 2.614709 8.385736 7.068073 2.548137 3.109637 5.567829 7.174175 4.448427 7.704735 1.786156 1.786679 0.000000 7.712470 5.138855 6.288419 2.825155 5.347557 2.197586 6.408142 4.270020 5.873135 1.106147 5.375404 4.698679 6.277547 7.318503 3.178451 2.615969 5.672049 4.269230 2.546067 3.106881 6.726102 4.793176 5.864700 5.546245 6.959606 0.000000 8.426308 5.077083 7.319415 2.825795 6.645204 2.199278 7.303047 4.268465 7.207823 1.106220 6.071333 5.139351 7.111561 8.404506 2.625573 3.160926 7.108608 5.542509 3.108713 2.547574 7.771997 4.453407 7.006578 7.021898 8.308640 1.785389 0.000000 8.015433 5.926372 6.497065 3.526409 5.712962 2.202052 6.846539 4.777740 5.953610 1.105253 5.856097 5.203270 6.186637 7.522506 3.826824 3.822384 6.327543 4.679950 2.529333 2.526042 7.404462 4.921420 5.613882 5.722858 7.055037 1.787297 1.786944 0.000000 0.992258 5.536897 2.737963 5.963704 4.195378 6.065601 2.025546 4.804726 5.240160 7.487983 2.615738 3.527113 2.614897 2.985429 6.864798 6.220107 4.665883 4.439771 5.344934 6.104095 2.867841 4.829729 5.227031 6.230135 5.419596 7.712153 8.259586 7.808740 0.000000 5.024401 0.991846 5.920643 3.277821 6.303141 4.579770 4.666029 2.031289 7.741253 5.832854 3.401885 2.535232 6.062498 6.784496 3.492863 3.499711 6.427966 5.680977 4.788052 4.793757 4.880736 2.483685 7.894030 8.200110 8.449549 6.006241 6.008817 6.742468 5.070491 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:9,10,5,6,3,4,11,12,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:7.2,8.2/rA:30OOCCCCCCCCC2C2HHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8875252 0.4721962 0.3247977 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= 5886 NPrTT= 29226 LenC2= 5429 LenP2D= 17937. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.06D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 153 153 153 153 153 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.202160301526 -541.281532232927 -0.079371931402 -541.496066878959 -0.214534646032 -541.508431764761 -0.012364885801 -541.514147532005 -0.005715767244 -541.514331044872 -0.000183512867 -541.514346677530 -0.000015632658 -541.514354327353 -0.000007649823 -541.514424242682 -0.000069915328 -541.514424243314 -0.000000000633 -541.514424334794 -0.000000091480 -541.514424341501 -0.000000006707 -541.514424343238 -0.000000001737 -541.514424343700 -0.000000000462 -541.514424343711 -0.000000000011 -541.514424343717 -0.000000000005 -541.514424344 16 5.386405343243e+02 -2.629135194510e+03 8.652992365847e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931985. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.91D+02 4.90D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 1.32D+02 2.17D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 6.04D-01 7.25D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 6.92D-05 7.15D-04. 38 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 5.05D-09 8.04D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 1.71D-13 4.10D-08. 1 vectors produced by pass 6 Test12= 5.51D-15 1.08D-09 XBig12= 1.27D-16 1.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.896 1.063 116.866 -0.370 -0.401 89.734 241.854 3.727 160.698 3.155 0.354 149.706 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1162.900S 2017-07-26T21:17:48.000+02:00 -18.76453 -18.76193 -9.97716 -9.97615 -9.91625 -9.91464 -9.90284 -9.89835 -9.89583 -9.89545 -9.88670 -9.88371 -0.93110 -0.92849 -0.73703 -0.72755 -0.69602 -0.66816 -0.64120 -0.59127 -0.57145 -0.53262 -0.52735 -0.48702 -0.46340 -0.44229 -0.42658 -0.40467 -0.39690 -0.39511 -0.38978 -0.35525 -0.35360 -0.33688 -0.32628 -0.32254 -0.31395 -0.30146 -0.29787 -0.29421 -0.29113 -0.28914 -0.28373 -0.24653 -0.24083 -0.22527 -0.21928 -0.01941 -0.01163 0.05411 0.06221 0.07635 0.09189 0.09309 0.10172 0.11739 0.12383 0.13157 0.13739 0.13889 0.14441 0.15202 0.15926 0.16271 0.16618 0.17066 0.17415 0.18132 0.18567 0.20536 0.20840 0.21023 0.21203 0.22193 0.22716 0.24269 0.25189 0.26596 0.27126 0.27649 0.27873 0.28074 0.29490 0.30759 0.30929 0.31470 0.32639 0.33756 0.34039 0.36983 0.37846 0.38519 0.39499 0.40365 0.41802 0.44003 0.44826 0.46056 0.47894 0.48594 0.52230 0.52895 0.53817 0.57625 0.60312 0.61363 0.65255 0.68747 0.71861 0.73980 0.80009 0.83011 0.84758 0.85770 0.87098 0.87780 0.89023 0.93450 0.94097 0.95326 0.96812 0.98284 1.00522 1.01405 1.02894 1.05646 1.06717 1.07142 1.07429 1.08516 1.10094 1.11519 1.13290 1.16556 1.19606 1.20294 1.22100 1.26564 1.27754 1.31074 1.38637 1.40137 1.68437 1.70324 22.34857 22.51220 22.52804 22.58550 22.61075 22.63618 22.64105 22.65991 22.66403 22.86382 41.50456 41.51672 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 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.425493 -0.436860 -0.376053 -0.365304 -0.354426 -0.362194 -0.171228 -0.145867 -0.688096 -0.688339 -0.021415 -0.058364 0.190956 0.221192 0.219572 0.217628 0.198022 0.217370 0.214255 0.193504 0.246785 0.211330 0.211123 0.220070 0.211485 0.214034 0.211781 0.216984 0.333052 0.344495 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.092441 -0.092365 0.036095 0.071896 0.060966 0.045565 0.075558 0.065463 -0.045418 -0.045539 -0.021415 -0.058364 0.00000 -1.75670880e-01 7.06085266e-01 6.76380300e-01 1.43895672e+02 1.06325262e+00 1.16866388e+02 -3.69617135e-01 -4.01225468e-01 8.97337393e+01 -9.7240 -5.1386 -0.0010 -0.0007 -0.0004 3.7905 14.0877 30.4646 65.2478 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2068 30.3954 65.0806 73.3871 81.1933 118.5328 120.5865 144.2923 166.5984 200.3669 204.9005 236.1659 237.7066 295.4206 299.4276 330.3900 365.7871 380.3355 399.1986 498.5542 520.8426 553.2075 569.4004 694.2845 751.3325 759.5943 861.2765 888.6547 892.6588 897.1596 908.3654 943.1248 980.2322 1018.5792 1051.5121 1070.7438 1088.8682 1092.6262 1103.4941 1116.0426 1160.7519 1205.8334 1211.1348 1223.9387 1241.2005 1277.4096 1284.5193 1285.4502 1286.5723 1303.0534 1311.8195 1347.7958 1349.7726 1353.6167 1364.0260 1390.1491 1390.7495 1463.1928 1466.3028 1475.3263 1475.9182 1476.9716 1478.2817 1487.1546 1488.4978 2253.7821 2929.1432 2969.5767 2971.1406 2975.0403 2975.2711 2979.3902 3000.3920 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