Gaussian 09 GINC-KIMIK2031 CBGUSER 000190118 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 346.5283999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1134.inp" -scrdir="/scratch/" chk=000190118.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000190118 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 14 14 14 9 15 8 29 12 22 8 10 11 14 23 10 12 24 13 25 13 26 16 27 28 17 18 19 30 20 31 21 32 21 33 34 35 36 37 1.7501 1.7644 1.7547 1.3884 1.4585 1.4138 0.9873 1.3662 1.4529 1.5063 1.3994 1.4039 1.5573 1.1225 1.3974 1.4183 1.0904 1.3912 1.0912 1.4095 1.0903 1.5034 1.1037 1.1082 1.4025 1.4025 1.3975 1.0911 1.3977 1.0887 1.3986 1.0896 1.3986 1.0889 1.0888 1.0951 1.0962 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 8 12 8 8 10 5 5 5 7 7 14 4 4 10 7 7 9 7 7 13 6 6 9 11 11 12 1 1 1 2 2 3 4 4 4 16 16 27 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 6 6 6 35 35 36 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 29 22 10 11 11 7 14 23 14 23 23 10 12 12 9 24 24 13 25 25 9 13 13 12 26 26 2 3 8 3 8 8 16 27 28 27 28 28 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 35 36 37 36 37 37 116.4416 112.1471 118.3454 120.9139 119.1021 119.9805 114.7509 107.0121 102.5009 110.1912 112.5777 109.3929 121.4883 118.269 120.1001 120.0564 120.6603 119.281 120.4907 120.1414 119.3653 127.9427 112.7321 119.3056 120.062 121.2566 118.6788 108.0698 109.0486 110.1478 108.6161 110.1744 110.7226 111.0152 109.8696 100.1159 112.5924 113.3036 109.2443 120.1989 120.021 119.7801 119.9987 120.2349 119.7645 120.0163 120.2122 119.7714 120.1568 119.7897 120.0534 120.1293 119.8982 119.9725 119.9182 120.0326 120.0492 109.8716 110.0475 101.5712 110.9775 112.0083 111.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 29 29 29 22 22 12 12 12 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 5 7 7 7 23 23 23 4 4 12 12 4 4 10 10 7 7 25 25 6 6 9 9 4 4 27 27 28 28 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 33 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 9 9 15 15 15 8 8 8 12 12 22 22 22 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 10 12 16 27 28 7 14 23 9 13 35 36 37 5 14 23 5 14 23 9 24 9 24 13 25 13 25 1 2 3 1 2 3 1 2 3 7 24 7 24 6 13 6 13 12 26 12 26 11 26 11 26 17 18 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 34 53.4431 -130.8959 72.3264 -52.8737 -167.7381 -46.2763 76.3064 -168.6375 7.6388 -174.0008 61.8705 -60.6167 -179.3961 35.3767 -85.4744 152.1095 -145.2987 93.8502 -28.5659 178.7843 -1.7619 -0.5344 178.9194 -179.3071 0.1029 0.0239 179.434 55.1547 -63.9753 175.8514 -179.4637 61.4063 -58.767 -55.1907 -174.3207 65.506 176.0374 -3.4239 0.4547 -179.0066 2.6714 -175.5945 178.3947 0.1289 0.5638 179.9696 -178.8508 0.555 -179.154 1.425 -0.6367 179.9423 -82.3938 97.5099 41.263 -138.8334 165.8693 -14.227 179.9626 0.4657 0.0587 -179.4382 179.855 -0.0559 -0.2409 179.8482 0.1366 -179.829 179.6359 -0.3297 0.2284 -179.7785 -179.8603 0.1328 -0.1499 179.8733 179.8157 -0.1611 -0.0329 179.9439 179.974 -0.0492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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 37 37 37 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= 15225 NPrTT= 75195 LenC2= 13089 LenP2D= 40265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.19D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00169 0.00333 0.00658 0.00795 0.00892 0.01279 0.01531 0.01547 0.01828 0.02003 0.02061 0.02074 0.02090 0.02096 0.02105 0.02108 0.02110 0.02112 0.02114 0.02126 0.02157 0.02172 0.02289 0.02659 0.03437 0.05138 0.05873 0.06982 0.07465 0.08420 0.08728 0.09073 0.10031 0.10631 0.11834 0.14480 0.15499 0.15821 0.15976 0.15987 0.16000 0.16000 0.16002 0.16007 0.16029 0.16068 0.16080 0.16386 0.18727 0.19540 0.21919 0.22002 0.22018 0.22267 0.22673 0.23443 0.23591 0.23836 0.24628 0.24971 0.25137 0.25304 0.26363 0.27047 0.28268 0.28772 0.29817 0.30560 0.31388 0.31894 0.32733 0.32929 0.33446 0.34151 0.34200 0.34255 0.34561 0.34692 0.34783 0.34812 0.34885 0.34944 0.34957 0.35419 0.36424 0.37568 0.38956 0.39150 0.41672 0.41673 0.42555 0.43216 0.44206 0.44923 0.45449 0.45504 0.45835 0.45935 0.46600 0.48488 0.49972 0.50041 0.54613 0.70410 RFO step: Lambda=-3.22681172D-08. 1 2 0.00097331 0.00000069 0.00000026 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 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 3.51476 3.56902 3.52263 2.66656 2.83823 2.76174 1.87532 2.63667 2.79027 2.87641 2.67522 2.67594 2.96205 2.08699 2.66923 2.70395 2.06718 2.65547 2.07030 2.67628 2.06728 2.86051 2.08937 2.08222 2.68036 2.68258 2.67085 2.07075 2.66761 2.07364 2.67122 2.07000 2.67513 2.07056 2.07067 2.08790 2.08065 2.08098 2.06817 1.90511 2.11290 2.14026 2.07129 2.06974 1.99004 1.89965 1.81488 2.02743 1.89158 1.82013 2.13674 2.05847 2.08545 2.12192 2.09285 2.06841 2.10068 2.09542 2.08706 2.21094 2.00129 2.06973 2.11847 2.11771 2.04691 1.86943 1.89292 1.91769 1.89590 1.95450 1.93137 1.95749 1.92070 1.77904 1.95071 1.95242 1.89561 2.11216 2.09375 2.07700 2.10249 2.09378 2.08691 2.10540 2.08429 2.09348 2.09666 2.08967 2.09685 2.09382 2.09458 2.09477 2.09098 2.09656 2.09563 1.93648 1.93734 1.81702 1.91097 1.92449 1.93624 0.69180 -2.52664 1.23824 -0.94495 -2.95396 -0.83815 1.45633 -2.89455 0.52336 -2.67233 0.82960 -1.29943 2.89952 1.10479 -1.12571 3.11663 -1.96955 2.08314 0.04229 -3.09670 0.04323 -0.02231 3.11763 3.09584 -0.05464 0.01875 -3.13173 1.07504 -1.00021 -3.11827 -2.93389 1.27404 -0.84402 -0.85375 -2.92900 1.23612 3.06669 -0.07327 0.00309 -3.13687 0.03807 -3.04754 3.10515 0.01954 0.00398 3.12952 -3.12876 -0.00323 -3.11541 0.04161 -0.02323 3.13380 -1.70524 1.41095 0.46134 -2.70566 2.59133 -0.57566 3.11189 -0.02707 -0.00454 3.13968 -3.11476 0.03249 0.00194 -3.13400 0.00366 -3.14012 -3.14055 -0.00115 0.00154 -3.13397 3.13745 0.00193 -0.00013 3.13726 -3.13952 -0.00213 -0.00245 -3.13985 3.13306 -0.00433 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00016 -0.00005 -0.00009 -0.00019 -0.00003 0.00000 -0.00003 0.00001 0.00004 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0.00018 0.00016 0.00016 0.00026 0.00023 0.00010 0.00020 0.00018 -0.00001 0.00009 -0.00011 -0.00001 0.00022 0.00007 0.00034 0.00019 0.00002 -0.00002 0.00002 -0.00002 -0.00027 -0.00023 -0.00015 -0.00011 -0.00011 -0.00023 -0.00006 -0.00018 -0.00010 -0.00022 -0.00016 -0.00023 -0.00004 -0.00011 0.00014 0.00012 0.00003 0.00001 0.00002 0.00001 0.00009 0.00008 0.00001 0.00001 0.00003 0.00003 0.00002 0.00002 0.00003 0.00003 -0.00004 -0.00004 -0.00003 -0.00003 0.00003 -0.00003 -0.00004 0.00003 0.00000 0.00003 0.00000 0.00003 0.00006 0.00004 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 0.00006 -0.00005 -0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00007 0.00008 -0.00001 -0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00004 0.00008 -0.00007 -0.00002 0.00000 0.00000 0.00006 -0.00007 0.00003 -0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00017 -0.00017 -0.00012 -0.00003 -0.00005 -0.00059 -0.00059 -0.00056 0.00054 0.00060 0.00010 0.00011 0.00008 0.00020 0.00020 0.00016 0.00025 0.00025 0.00021 0.00017 0.00002 0.00013 -0.00002 -0.00014 -0.00003 -0.00010 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 -0.00008 0.00007 -0.00007 0.00008 0.00006 -0.00001 0.00005 -0.00001 0.00002 0.00008 -0.00009 -0.00003 -0.00002 -0.00007 0.00004 -0.00002 0.00001 0.00002 -0.00005 -0.00004 -0.00008 -0.00007 0.00008 0.00018 0.00007 0.00016 -0.00010 -0.00006 -0.00008 -0.00004 -0.00003 0.00000 -0.00012 -0.00010 0.00006 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00007 0.00013 -0.00009 -0.00006 -0.00019 0.00000 0.00000 -0.00001 0.00007 0.00008 0.00006 -0.00002 -0.00006 -0.00001 -0.00002 0.00005 -0.00003 0.00006 0.00001 -0.00004 0.00000 0.00008 -0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00018 0.00000 -0.00010 0.00008 -0.00011 0.00004 -0.00004 0.00006 -0.00005 0.00007 -0.00006 0.00001 0.00024 -0.00026 0.00003 -0.00007 -0.00009 0.00015 0.00002 -0.00001 -0.00001 -0.00023 0.00021 0.00003 -0.00005 0.00000 0.00005 -0.00004 0.00005 -0.00006 0.00005 -0.00005 0.00005 -0.00013 0.00013 0.00013 -0.00010 0.00000 0.00000 -0.00008 0.00006 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00006 0.00006 -0.00002 0.00002 -0.00003 -0.00145 -0.00134 0.00049 0.00062 0.00050 -0.00135 -0.00124 -0.00122 0.00059 0.00079 -0.00079 -0.00074 -0.00072 0.00122 0.00111 0.00110 0.00112 0.00101 0.00100 0.00001 -0.00024 0.00011 -0.00014 0.00007 0.00018 -0.00004 0.00008 0.00007 0.00019 0.00013 0.00013 0.00025 0.00018 0.00009 0.00022 0.00015 -0.00009 0.00016 -0.00018 0.00007 0.00028 0.00007 0.00039 0.00018 0.00004 0.00006 -0.00007 -0.00005 -0.00029 -0.00031 -0.00011 -0.00013 -0.00011 -0.00021 -0.00011 -0.00021 -0.00019 -0.00029 -0.00008 -0.00005 0.00003 0.00005 0.00004 0.00006 -0.00006 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00008 0.00002 0.00006 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00006 -0.00006 -0.00001 -0.00001 3.51483 3.56915 3.52254 2.66649 2.83804 2.76174 1.87533 2.63666 2.79035 2.87650 2.67528 2.67592 2.96199 2.08698 2.66921 2.70400 2.06716 2.65553 2.07031 2.67624 2.06728 2.86059 2.08936 2.08222 2.68040 2.68254 2.67085 2.07076 2.66765 2.07365 2.67126 2.07001 2.67512 2.07057 2.07067 2.08790 2.08065 2.08099 2.06835 1.90511 2.11280 2.14034 2.07117 2.06977 1.99000 1.89971 1.81484 2.02750 1.89152 1.82014 2.13698 2.05821 2.08548 2.12185 2.09277 2.06857 2.10069 2.09541 2.08705 2.21072 2.00150 2.06976 2.11842 2.11771 2.04695 1.86939 1.89297 1.91763 1.89595 1.95446 1.93142 1.95736 1.92084 1.77917 1.95061 1.95241 1.89560 2.11209 2.09380 2.07702 2.10249 2.09374 2.08695 2.10538 2.08432 2.09347 2.09665 2.08971 2.09683 2.09383 2.09456 2.09477 2.09099 2.09655 2.09564 1.93650 1.93729 1.81708 1.91095 1.92451 1.93621 0.69035 -2.52798 1.23873 -0.94433 -2.95346 -0.83950 1.45509 -2.89577 0.52394 -2.67154 0.82881 -1.30018 2.89880 1.10602 -1.12459 3.11773 -1.96843 2.08415 0.04329 -3.09670 0.04299 -0.02220 3.11749 3.09590 -0.05446 0.01871 -3.13166 1.07511 -1.00002 -3.11814 -2.93376 1.27429 -0.84383 -0.85365 -2.92878 1.23628 3.06661 -0.07311 0.00291 -3.13680 0.03834 -3.04747 3.10554 0.01972 0.00403 3.12958 -3.12884 -0.00328 -3.11570 0.04131 -0.02334 3.13367 -1.70535 1.41074 0.46123 -2.70587 2.59115 -0.57595 3.11182 -0.02713 -0.00451 3.13973 -3.11472 0.03255 0.00188 -3.13404 0.00365 -3.14012 -3.14058 -0.00117 0.00162 -3.13395 3.13751 0.00194 -0.00010 3.13729 -3.13951 -0.00212 -0.00252 -3.13991 3.13305 -0.00434 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.004026 0.000973 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.251218e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 22 14 14 14 9 15 8 29 12 22 8 10 11 14 23 10 12 24 13 25 13 26 16 27 28 17 18 19 30 20 31 21 32 21 33 34 35 36 37 1.8599 1.8886 1.8641 1.4111 1.5019 1.4614 0.9924 1.3953 1.4765 1.5221 1.4157 1.416 1.5674 1.1044 1.4125 1.4309 1.0939 1.4052 1.0956 1.4162 1.094 1.5137 1.1056 1.1019 1.4184 1.4196 1.4134 1.0958 1.4116 1.0973 1.4136 1.0954 1.4156 1.0957 1.0957 1.1049 1.101 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 8 12 8 8 10 5 5 5 7 7 14 4 4 10 7 7 9 7 7 13 6 6 9 11 11 12 1 1 1 2 2 3 4 4 4 16 16 27 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 6 6 6 35 35 36 4 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 29 22 10 11 11 7 14 23 14 23 23 10 12 12 9 24 24 13 25 25 9 13 13 12 26 26 2 3 8 3 8 8 16 27 28 27 28 28 17 18 18 19 30 30 20 31 31 21 32 32 21 33 33 20 34 34 35 36 37 36 37 37 118.4976 109.1546 121.0604 122.6279 118.6759 118.5872 114.0206 108.8422 103.9852 116.1632 108.3794 104.2859 122.4262 117.9416 119.4873 121.577 119.9116 118.5114 120.3599 120.0587 119.5795 126.6778 114.6657 118.5869 121.3793 121.3356 117.2791 107.1105 108.4563 109.8754 108.627 111.9848 110.6594 112.1561 110.0482 101.9315 111.7673 111.8653 108.6102 121.018 119.9629 119.0034 120.4639 119.9645 119.5714 120.6305 119.4209 119.9478 120.1298 119.7294 120.1407 119.9673 120.0105 120.0214 119.8046 120.1242 120.0707 110.952 111.0016 104.1075 109.4905 110.2651 110.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 15 15 9 9 9 29 29 29 22 22 12 12 12 10 10 10 11 11 11 8 8 11 11 8 8 10 10 5 5 5 7 7 7 23 23 23 4 4 12 12 4 4 10 10 7 7 25 25 6 6 9 9 4 4 27 27 28 28 15 15 18 18 15 15 17 17 16 16 30 30 16 16 31 31 17 17 32 32 18 18 33 4 4 4 4 4 5 5 5 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 9 9 15 15 15 8 8 8 12 12 22 22 22 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 10 12 16 27 28 7 14 23 9 13 35 36 37 5 14 23 5 14 23 9 24 9 24 13 25 13 25 1 2 3 1 2 3 1 2 3 7 24 7 24 6 13 6 13 12 26 12 26 11 26 11 26 17 18 17 18 17 18 19 30 19 30 20 31 20 31 21 32 21 32 21 33 21 33 20 34 20 34 19 34 19 39.6372 -144.7657 70.9459 -54.1416 -169.2496 -48.0224 83.4416 -165.8454 29.9862 -153.1133 47.5326 -74.452 166.13 63.3 -64.4983 178.5697 -112.8466 119.3552 2.4231 -177.4281 2.4771 -1.2783 178.627 177.3785 -3.1308 1.0741 -179.4352 61.5954 -57.3079 -178.6637 -168.0995 72.9972 -48.3586 -48.9162 -167.8195 70.8247 175.7085 -4.198 0.1771 -179.7294 2.181 -174.6111 177.9117 1.1197 0.2282 179.3081 -179.2649 -0.185 -178.5 2.3842 -1.3308 179.5534 -97.7032 80.8413 26.4328 -155.0227 148.4724 -32.983 178.2983 -1.5512 -0.2599 179.8905 -178.4627 1.8613 0.1111 -179.5649 0.2098 -179.9159 -179.9401 -0.0657 0.0883 -179.5635 179.7626 0.1108 -0.0075 179.7519 -179.8813 -0.122 -0.1406 -179.9001 179.5111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5283999999998 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.844571 0.000000 2.854168 2.858122 0.000000 7.184838 4.962751 6.131228 0.000000 2.934764 3.042891 3.957832 5.172533 0.000000 8.086969 6.351712 6.184811 2.920015 6.440831 0.000000 4.065174 3.116613 3.092815 3.701612 2.459872 4.167780 0.000000 2.713909 2.726441 2.727236 4.958589 1.413789 5.671809 1.506304 0.000000 6.175769 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6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22399 0.97466 1.01048 1.09282 0.89090 1.78959 1.79627 1.80249 0.22816 0.22748 0.22674 0.75894 0.84556 0.92763 0.59516 0.76623 0.88464 0.74385 1.22400 0.97461 1.01053 1.08897 0.89799 1.79088 1.79564 1.80195 0.22782 0.22757 0.22706 0.77734 0.83695 0.91676 0.63690 0.76302 0.90313 0.74385 1.22399 0.97469 1.01038 1.09193 0.89384 1.80197 1.79657 1.78982 0.22689 0.22738 0.22815 0.91936 0.84959 0.76209 0.88272 0.75541 0.63883 1.13228 0.85939 0.93766 0.91338 1.16606 1.10237 1.18602 0.32756 0.27137 0.39268 1.13229 0.85948 0.94417 0.89946 1.14783 1.18362 1.13387 0.37128 0.35899 0.34166 1.13228 0.85938 0.94417 0.88986 1.03383 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0.20193 1.17439 0.81410 0.75632 0.51943 0.92221 0.75280 0.94636 -0.02485 0.23595 0.14057 1.17439 0.81413 0.75621 0.51095 0.94401 0.75754 0.92050 0.15817 0.23949 -0.04719 1.17440 0.81414 0.75672 0.52598 0.92780 0.75427 0.93632 0.03446 0.23525 0.07873 1.17434 0.81419 0.75216 0.69169 0.75780 0.97381 0.91426 0.09449 0.17819 0.16661 0.50377 0.19855 0.51911 0.26958 0.51746 0.23641 0.51281 0.22790 0.51814 0.27425 0.51377 0.25363 0.48545 0.16645 0.51581 0.22309 0.51950 0.23678 0.51812 0.24442 0.51900 0.24705 0.51863 0.24520 0.51708 0.23829 0.51283 0.24079 0.51797 0.26100 -3.5819 0.2968 0.5872 3.6418 -145.1835 -152.8478 -146.6236 -4.3649 -3.6658 6.2445 3.0348 -4.6295 1.5947 -4.3649 -3.6658 6.2445 -258.2152 -52.3636 131.6444 -40.2050 -55.1000 34.7900 -82.1646 -12.8333 51.0795 17.2052 -6646.7990 -2432.8709 -2034.1850 -574.1837 618.3652 -474.7969 506.8795 728.3751 485.3040 -1577.6120 -1436.2978 -731.0642 153.4573 197.3284 -175.8683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5283999999998 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015514 0.000000 3.021492 3.048085 0.000000 7.432536 5.227661 5.851167 0.000000 3.131970 3.147472 4.129584 5.459556 0.000000 8.404244 7.052270 6.457437 2.928598 6.485692 0.000000 4.224306 3.494427 3.182835 3.769457 2.502751 4.247413 0.000000 2.810434 2.870601 2.827276 5.050206 1.461448 5.765543 1.522132 0.000000 6.413052 4.650123 4.808045 1.411081 4.476117 2.525700 2.468486 3.876876 0.000000 5.051979 3.381728 3.820786 2.474630 3.173251 3.777933 1.415664 2.577726 1.412496 0.000000 5.101852 4.838564 3.788938 4.241438 3.526160 3.679976 1.416046 2.527972 2.833293 2.434690 0.000000 7.024002 5.738089 5.223085 2.435301 5.133965 1.395266 2.858390 4.379233 1.430868 2.456057 2.460248 0.000000 6.440774 5.791276 4.771793 3.722703 4.719044 2.366799 2.447707 3.827445 2.447926 2.803933 1.405214 1.416226 0.000000 1.859931 1.888643 1.864094 5.627622 2.464219 6.673962 2.622553 1.567450 4.617388 3.288821 3.688418 5.299405 4.898667 0.000000 7.383086 4.759587 5.819929 1.501924 5.800229 4.282265 4.400474 5.419860 2.503854 3.010579 5.179359 3.727653 4.905476 5.610157 0.000000 7.532097 4.965432 5.490696 2.502384 6.512279 4.576094 4.836290 5.839391 3.147853 3.633183 5.505285 4.112803 5.201947 5.742877 1.513717 0.000000 6.585494 4.145021 4.389948 3.430424 6.131598 5.208214 4.529310 5.292541 3.559058 3.592730 5.291473 4.492917 5.270893 4.873928 2.552631 1.418387 0.000000 8.861212 6.354893 6.609924 3.268340 7.860185 4.811881 6.017494 7.131528 4.086557 4.855345 6.476949 4.744253 5.928679 7.063734 2.540252 1.419558 2.445298 0.000000 7.189860 5.035868 4.684174 4.644472 7.206729 5.949689 5.506250 6.207422 4.699944 4.780892 6.098294 5.377894 6.037783 5.600005 3.850123 2.458070 1.413352 2.823340 0.000000 9.321532 6.970304 6.812142 4.526666 8.726536 5.608003 6.785734 7.836814 5.112663 5.791728 7.154004 5.591776 6.622503 7.585365 3.841847 2.459644 2.826628 1.411639 2.447717 0.000000 8.570943 6.408865 5.958951 5.095131 8.440269 6.130883 6.565344 7.433110 5.371237 5.761690 6.985582 5.872553 6.671890 6.946984 4.355404 2.842017 2.449769 2.448074 1.413551 1.415618 0.000000 9.268569 7.533459 7.131023 2.831589 7.466388 1.476549 5.241930 6.751183 3.077827 4.465848 4.917858 2.500566 3.702985 7.453586 3.915989 4.020493 4.915566 3.859607 5.550577 4.642888 5.434344 0.000000 2.802993 3.789979 3.033093 5.894082 2.033622 6.152407 2.143978 1.104388 4.611610 3.457505 2.557700 4.821834 3.961709 2.128589 6.393092 6.739991 6.147831 7.970646 6.936107 8.595919 8.134588 7.274238 0.000000 4.869837 2.675974 3.977639 2.702226 3.100301 4.674990 2.178347 2.802210 2.160293 1.093906 3.430065 3.440048 3.897716 3.169930 2.724665 3.470552 3.377875 4.826477 4.679124 5.813216 5.753962 5.153379 3.853097 0.000000 4.961310 5.339933 3.915682 5.336553 3.726037 4.533493 2.181638 2.723567 3.928799 3.432611 1.095558 3.445917 2.166738 3.874417 6.253136 6.520373 6.185849 7.483891 6.881551 8.071419 7.798355 5.840107 2.282446 4.343754 0.000000 7.228674 6.821489 5.510614 4.581229 5.609524 2.517740 3.447388 4.710782 3.426220 3.897585 2.184093 2.150024 1.093959 5.794233 5.831977 6.045817 6.142893 6.608496 6.774823 7.202561 7.279473 3.914022 4.650078 4.991257 2.514997 0.000000 6.624099 3.877220 5.430630 2.148667 5.073921 4.969788 4.093803 4.854254 2.762539 2.732151 5.122552 4.159123 5.140823 4.946383 1.105646 2.180615 2.709925 3.433281 4.107003 4.616363 4.886212 4.844555 5.902898 2.071827 6.147311 6.162173 0.000000 8.365190 5.659189 6.913347 2.038173 6.631068 4.762166 5.375403 6.393205 3.331859 3.965432 6.112831 4.447975 5.727338 6.630552 1.101861 2.178939 3.419258 2.716861 4.601492 4.105376 4.876853 4.170392 7.379227 3.638352 7.200474 6.595829 1.792796 0.000000 3.749401 2.909793 4.486272 4.865616 0.992378 6.273904 2.619236 2.018016 4.082379 2.813813 3.815912 4.955563 4.817322 2.832127 5.106988 5.959798 5.714348 7.321699 6.903114 8.284173 8.103453 7.122181 2.862552 2.495644 4.258924 5.793163 4.311667 5.857913 0.000000 5.548039 3.050796 3.609326 3.569195 5.194637 5.459336 3.865772 4.402190 3.433377 3.040138 4.831474 4.498469 5.088152 3.867114 2.767846 2.182929 1.095795 3.441437 2.174158 3.922399 3.439265 5.433923 5.302574 2.658237 5.671608 6.049248 2.503557 3.747408 4.801054 0.000000 9.656800 7.107388 7.514135 3.280332 8.361743 4.768259 6.543922 7.743834 4.350243 5.307281 6.938232 4.934499 6.243780 7.836411 2.738030 2.179365 3.438995 1.097325 3.920656 2.177942 3.442461 3.612060 8.593683 5.304898 7.982249 6.867408 3.755530 2.512512 7.760428 4.348214 0.000000 6.746818 4.875891 4.214983 5.482851 7.234939 6.665386 5.681920 6.163664 5.333267 5.180046 6.292753 5.973226 6.420843 5.330437 4.726331 3.447411 2.175537 3.918729 1.095398 3.442015 2.180138 6.424140 6.809304 5.059696 6.946456 7.143697 4.805888 5.549046 7.040617 2.497349 5.016042 0.000000 10.396621 8.065573 7.827073 5.308610 9.768486 6.122248 7.764274 8.871389 5.973994 6.772482 8.032943 6.317670 7.379427 8.657880 4.716370 3.450821 3.922300 2.177266 3.441146 1.095695 2.180966 4.988850 9.603888 6.839285 8.941236 7.857660 5.568378 4.809627 9.321163 5.018069 2.507458 4.348652 0.000000 9.177801 7.191446 6.473064 6.154410 9.310050 6.952785 7.418414 8.230006 6.362302 6.725394 7.762870 6.752343 7.455222 7.646796 5.451133 3.937765 3.442976 3.441193 2.180253 2.181541 1.095750 6.246402 8.860031 6.748926 8.497526 7.979386 5.963182 5.952785 9.033823 4.343521 4.347819 2.513509 2.512869 0.000000 8.959799 7.132904 6.603457 2.849973 7.487075 2.137207 5.182052 6.639624 3.094854 4.372351 4.978509 2.746600 3.905737 7.121732 3.592251 3.301865 4.092414 3.022218 4.560214 3.632738 4.363539 1.104868 7.199770 4.983883 5.908283 4.217852 4.556559 3.970742 7.154942 4.739378 2.988705 5.441742 4.019707 5.148508 0.000000 9.492197 7.526177 7.565232 2.412092 7.483005 2.134894 5.482060 6.951298 3.100675 4.501106 5.370756 2.922314 4.268016 7.669947 3.460484 3.867045 4.986241 3.722705 5.793151 4.749874 5.695705 1.101032 7.587770 5.020850 6.365910 4.629226 4.414894 3.465538 7.008200 5.488276 3.244602 6.744322 5.098686 6.596302 1.801325 0.000000 10.214985 8.594312 8.002851 3.912648 8.421401 2.045850 6.159638 7.679326 4.122902 5.496656 5.658081 3.335134 4.335629 8.422352 4.972596 4.991708 5.875063 4.623049 6.363283 5.230954 6.077983 1.101209 8.115258 6.231743 6.482666 4.283321 5.929379 5.136349 8.122917 6.453555 4.276154 7.225181 5.379935 6.775923 1.810036 1.814253 0.000000 0.3178900 0.1520593 0.1235428 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= 265 265 265 265 265 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 15225 NPrTT= 75195 LenC2= 12991 LenP2D= 39677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.34D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 264 264 264 264 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2222.80205078368 -2222.41735006751 0.384700716173 -2222.93415365393 -0.516803586419 -2223.05918911160 -0.125035457675 -2223.10900986878 -0.049820757178 -2223.12711043149 -0.018100562712 -2223.12827204667 -0.001161615176 -2223.12851414785 -0.000242101180 -2223.12853932111 -0.000025173263 -2223.12854149524 -0.000002174124 -2223.12876759102 -0.000226095787 -2223.12876767233 -0.000000081309 -2223.12876799331 -0.000000320975 -2223.12876853640 -0.000000543094 -2223.12876858207 -0.000000045671 -2223.12876858412 -0.000000002052 -2223.12876858425 -0.000000000128 -2223.12876858433 -0.000000000075 -2223.12876858429 0.000000000036 -2223.12876858 19 2.216687829600e+03 -9.895291810086e+03 3.131041668129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40922567e+00 1.16767942e-01 2.31019709e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.044997456 0.028666745 -0.011477956 -0.040948864 0.034606111 0.012262647 -0.011059838 -0.031067399 -0.041913259 0.003899085 -0.004424960 0.013182809 0.013091185 0.012682971 0.025851766 -0.003102955 -0.006348364 0.000717512 0.009222168 -0.002706821 -0.000467894 0.004093234 -0.007501839 -0.005533576 0.002070645 -0.009178907 -0.001690691 0.004613301 -0.002551329 -0.000021337 0.005152381 -0.005593976 -0.002747153 0.013312867 -0.002674866 -0.008236150 0.002715936 0.000213237 -0.001997551 0.012437213 -0.021267482 0.016523927 -0.007747051 0.008000760 0.012632411 0.003895160 0.007304202 0.011010062 0.008484827 0.001469841 -0.003452757 -0.003203585 -0.000619453 0.004276502 0.004812582 -0.000082703 -0.009850747 -0.011050485 -0.001989676 0.001746385 -0.006193173 -0.000483987 -0.008703605 -0.008032046 -0.012933337 0.003106249 -0.013360919 0.003335428 -0.005246724 -0.001806513 0.001773831 0.003133353 0.002657324 -0.000465224 -0.000772503 -0.001676353 -0.002029575 0.000175263 -0.000368858 0.003076548 -0.000810981 -0.001682030 0.006986684 -0.006099251 -0.001331447 0.001033650 0.000118632 0.001862446 0.001472974 -0.000213648 -0.001373342 0.000101990 0.005371475 0.001504557 0.000400110 -0.003700076 -0.004675277 -0.000439797 0.000422329 -0.002909304 -0.000032716 -0.003698942 -0.005796100 0.001695271 0.000838221 -0.004678156 -0.000189954 0.002595182 -0.007826072 -0.000237989 0.002670077 0.044997456 0.010989830 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2223.16149961249 -2223.16152200903 -0.000022396540 -2223.16152181459 0.000000194438 -2223.16152218229 -0.000000367699 -2223.16152221254 -0.000000030248 -2223.16152222010 -0.000000007568 -2223.16152222023 -0.000000000126 -2223.16152222033 -0.000000000095 -2223.16152222032 0.000000000002 -2223.16152222 9 2.215157415325e+03 -9.763449985868e+03 3.066160030513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367090. IVT= 247140 IEndB= 247140 NGot= 939524096 MDV= 229555307 LenX= 229555307 LenY= 229479790 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.731457 -100.727641 -100.722943 -18.796226 -18.791491 -18.786190 -10.082541 -9.999702 -9.974511 -9.973846 -9.968454 -9.941747 -9.930341 -9.927727 -9.920748 -9.919877 -9.919206 -9.918903 -9.917078 -9.916772 -9.915897 -9.912254 -9.210208 -9.206310 -9.201670 -7.036286 -7.032769 -7.028372 -7.022236 -7.022010 -7.018265 -7.017754 -7.013430 -7.013040 -0.974622 -0.960753 -0.957165 -0.856553 -0.792650 -0.787608 -0.769522 -0.764675 -0.722785 -0.711173 -0.687678 -0.685443 -0.667131 -0.641357 -0.618668 -0.573654 -0.560457 -0.555361 -0.542077 -0.536802 -0.496506 -0.474784 -0.471683 -0.464269 -0.456990 -0.441334 -0.437691 -0.427347 -0.426158 -0.417167 -0.407625 -0.400299 -0.393428 -0.389095 -0.385358 -0.383297 -0.371467 -0.366021 -0.351049 -0.338293 -0.331277 -0.325760 -0.317437 -0.314942 -0.307432 -0.305782 -0.298453 -0.297471 -0.295808 -0.286670 -0.280790 -0.274855 -0.269120 -0.257997 -0.249188 -0.238694 -0.237660 -0.217679 -0.192428 -0.097808 -0.062070 -0.058082 -0.054396 -0.049188 -0.046667 -0.031971 0.029300 0.039547 0.051933 0.069186 0.079714 0.086883 0.092512 0.103801 0.109669 0.116514 0.120371 0.124410 0.128613 0.130302 0.135683 0.147593 0.148736 0.160068 0.167150 0.171842 0.172665 0.176183 0.184240 0.199860 0.212968 0.217100 0.220307 0.227831 0.236346 0.249526 0.254442 0.262011 0.266720 0.273491 0.277226 0.286992 0.290681 0.293865 0.299662 0.303548 0.313590 0.324412 0.324858 0.333505 0.339400 0.349122 0.355058 0.358134 0.358485 0.363621 0.368081 0.371362 0.376034 0.384336 0.388479 0.399373 0.402167 0.405627 0.414051 0.419548 0.420823 0.431149 0.435839 0.440996 0.449274 0.462027 0.471720 0.479798 0.502152 0.507416 0.520354 0.522589 0.544795 0.554175 0.555844 0.589650 0.597389 0.601620 0.609679 0.610238 0.624435 0.631824 0.639747 0.648452 0.652521 0.666371 0.671683 0.684901 0.692137 0.703177 0.716497 0.730851 0.739779 0.742385 0.746178 0.752370 0.773659 0.805859 0.830093 0.839111 0.845004 0.852807 0.871009 0.897082 0.901223 0.911705 0.916309 0.927628 0.937355 0.960198 0.965125 0.978687 0.990948 0.993035 1.018057 1.024127 1.039709 1.050953 1.070140 1.075436 1.091509 1.102012 1.109495 1.125907 1.150644 1.162255 1.172574 1.196255 1.209415 1.246582 1.260275 1.281927 1.326075 1.337404 1.392438 1.471788 1.504014 1.647056 1.766091 1.800208 5.854837 5.860603 5.863842 5.877361 5.895051 5.900271 5.904711 5.909903 5.931605 8.587920 8.722182 8.739873 22.265096 22.303111 22.425812 22.515319 22.519380 22.541005 22.558084 22.569187 22.587609 22.618767 22.645744 22.648514 22.667247 22.708739 22.769145 22.783410 41.483286 41.556388 41.567264 217.467124 217.605069 217.625425 137.016912 137.016909 137.016893 29.116503 29.116747 29.117773 15.961503 15.958680 15.955965 15.955939 15.958045 15.958425 15.954653 15.955154 15.952838 15.954993 15.955879 15.956228 15.955068 15.955390 15.954545 15.954083 21.398246 21.398350 21.398269 20.479118 20.478632 20.478241 20.497354 20.497810 20.497745 20.498389 20.497862 20.498485 2.457971 2.475359 2.611729 2.338218 1.545824 1.565864 3.147284 3.138399 1.723015 1.708326 1.649201 1.668494 1.875638 1.646125 1.795361 1.748330 1.458120 1.887960 1.740843 1.494904 1.432220 1.253386 1.743701 1.412408 1.576337 1.519850 1.734629 1.348860 1.448203 1.982158 1.262105 1.297036 1.300506 1.482903 1.277186 1.489165 1.435078 1.520653 1.311603 1.164642 1.329830 1.435467 1.985400 1.801397 1.949296 2.227294 1.871029 1.999831 2.261507 2.480244 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0.90014 0.77677 0.93025 0.07465 0.23482 0.17404 1.17442 0.81414 0.75673 0.52416 0.89791 0.77431 0.93130 0.00727 0.21932 0.13299 1.17442 0.81416 0.75559 0.52329 0.92067 0.77740 0.90623 0.16248 0.22811 -0.03014 1.17443 0.81417 0.75692 0.53728 0.90390 0.76920 0.92532 0.05233 0.20333 0.09482 1.17437 0.81430 0.75090 0.68717 0.68111 0.97331 0.97147 0.06604 0.18357 0.20098 0.51086 0.20452 0.51440 0.24917 0.51539 0.24822 0.51078 0.23286 0.51651 0.27908 0.51435 0.25365 0.48322 0.16124 0.51421 0.24381 0.51558 0.24996 0.51507 0.24988 0.51577 0.25333 0.51542 0.25181 0.51267 0.25477 0.51141 0.24438 0.51420 0.26052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl Cl O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.125036 0.050804 0.099727 -0.294355 -0.377184 -0.274735 0.601146 -0.242592 0.299224 -0.480347 -0.472807 0.168308 -0.333881 -0.579479 -0.493914 0.455231 -0.351751 -0.381695 -0.232543 -0.232209 -0.231713 -0.503216 0.284616 0.236430 0.236385 0.256360 0.204415 0.231994 0.355539 0.241977 0.234466 0.235050 0.230895 0.232772 0.232559 0.244208 0.225278 0.00000 -1.56987278e+00 -9.38198348e-03 1.77162182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9902 -0.0238 0.4503 4.0156 -145.7243 -152.4102 -147.5752 -1.7358 -1.7758 7.5896 2.8456 -3.8403 0.9947 -1.7358 -1.7758 7.5896 -256.8011 -87.9152 123.8754 -43.0368 -76.4561 36.0519 -72.5068 -11.0332 44.9791 24.4837 -6596.6278 -2869.6044 -2230.9784 -482.0871 598.8086 -484.9814 720.6839 704.0439 678.3431 -1588.4568 -1376.9645 -860.3982 219.7504 191.8183 -171.3104 0 -2223.1615222 5.077E-9 1.309E-5 2.1156391,-2.855171,0.7395319,-1.2905281,-1.3202355,5.6426761 C01 [X(C16H15Cl3O3)] -1.5698728 -0.009382 0.1771622 @ 0.000020722 0.000009621 -0.000010872 -0.000001714 -0.000006265 0.000004112 -0.000004244 -0.000003307 -0.000000531 -0.000024325 -0.000005418 -0.000020942 -0.000000682 -0.000002517 0.000006143 0.000014243 0.000012434 -0.000007732 0.000002346 -0.000009682 0.000011573 0.000025289 0.000017182 -0.000030124 0.000012916 0.000014442 0.000004311 -0.000028010 0.000007669 -0.000008695 0.000009305 0.000015608 -0.000017456 0.000018251 -0.000033296 0.000006232 -0.000009374 -0.000004864 -0.000003507 -0.000038904 0.000007577 -0.000002197 0.000034355 -0.000021136 0.000047151 -0.000036884 -0.000015731 0.000014557 0.000008134 0.000005862 -0.000015377 0.000023711 -0.000001587 0.000019090 0.000015924 0.000006575 0.000004042 -0.000009726 0.000003598 -0.000012880 -0.000019561 -0.000010702 0.000010000 -0.000013425 0.000006034 0.000003363 -0.000010537 0.000005838 -0.000008452 0.000011210 0.000000178 0.000000403 0.000004093 0.000000804 -0.000004445 0.000007184 0.000000332 -0.000001505 -0.000007257 0.000001973 -0.000009517 0.000001769 0.000006042 -0.000000684 0.000002307 0.000004263 -0.000009694 0.000004264 -0.000000532 0.000007182 -0.000002109 -0.000005596 0.000006654 -0.000008518 0.000001352 -0.000000767 -0.000004141 -0.000004506 0.000009361 -0.000004938 -0.000001349 0.000002773 0.000001866 0.000000213 -0.000000878 0.000006730 0.000000519 0.000004119 -0.000000269 -0.000001630 0.000005188 346.5283999999998 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000190118 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H15Cl3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.5283999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2264.inp" -scrdir="/scratch/" chk=000190118-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 000190118 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 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000060 0.101756 0.027988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.144943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2258.9710633297 274 624 274 93 93 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5283999999998 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.015514 0.000000 3.021492 3.048085 0.000000 7.432537 5.227661 5.851167 0.000000 3.131970 3.147472 4.129584 5.459556 0.000000 8.404244 7.052269 6.457436 2.928597 6.485692 0.000000 4.224306 3.494426 3.182835 3.769458 2.502752 4.247413 0.000000 2.810434 2.870601 2.827276 5.050206 1.461448 5.765543 1.522132 0.000000 6.413052 4.650123 4.808044 1.411081 4.476117 2.525700 2.468486 3.876876 0.000000 5.051979 3.381728 3.820786 2.474630 3.173251 3.777933 1.415664 2.577726 1.412495 0.000000 5.101852 4.838564 3.788938 4.241439 3.526160 3.679977 1.416046 2.527972 2.833294 2.434690 0.000000 7.024002 5.738088 5.223084 2.435301 5.133965 1.395266 2.858390 4.379233 1.430869 2.456057 2.460248 0.000000 6.440775 5.791276 4.771794 3.722703 4.719045 2.366799 2.447708 3.827445 2.447927 2.803933 1.405215 1.416226 0.000000 1.859930 1.888644 1.864093 5.627622 2.464219 6.673962 2.622553 1.567450 4.617388 3.288821 3.688418 5.299405 4.898667 0.000000 7.383086 4.759586 5.819927 1.501924 5.800229 4.282264 4.400474 5.419860 2.503854 3.010578 5.179359 3.727653 4.905475 5.610157 0.000000 7.532097 4.965432 5.490696 2.502384 6.512279 4.576094 4.836290 5.839391 3.147853 3.633183 5.505285 4.112803 5.201947 5.742878 1.513717 0.000000 6.585494 4.145021 4.389948 3.430425 6.131599 5.208214 4.529310 5.292542 3.559059 3.592731 5.291474 4.492917 5.270894 4.873929 2.552631 1.418387 0.000000 8.861212 6.354892 6.609923 3.268340 7.860184 4.811881 6.017493 7.131528 4.086557 4.855345 6.476949 4.744253 5.928679 7.063733 2.540252 1.419557 2.445297 0.000000 7.189861 5.035869 4.684174 4.644472 7.206730 5.949689 5.506251 6.207422 4.699944 4.780892 6.098295 5.377894 6.037784 5.600005 3.850123 2.458070 1.413351 2.823339 0.000000 9.321532 6.970303 6.812142 4.526666 8.726535 5.608003 6.785734 7.836814 5.112663 5.791728 7.154004 5.591776 6.622503 7.585365 3.841847 2.459643 2.826627 1.411639 2.447717 0.000000 8.570943 6.408865 5.958951 5.095131 8.440270 6.130883 6.565344 7.433110 5.371238 5.761691 6.985583 5.872553 6.671890 6.946984 4.355405 2.842017 2.449768 2.448074 1.413551 1.415619 0.000000 9.268568 7.533458 7.131022 2.831588 7.466387 1.476549 5.241929 6.751182 3.077827 4.465847 4.917858 2.500566 3.702985 7.453586 3.915988 4.020492 4.915565 3.859606 5.550577 4.642887 5.434344 0.000000 2.802993 3.789979 3.033093 5.894083 2.033622 6.152407 2.143978 1.104388 4.611610 3.457505 2.557700 4.821834 3.961710 2.128589 6.393092 6.739991 6.147831 7.970646 6.936107 8.595919 8.134588 7.274238 0.000000 4.869837 2.675974 3.977638 2.702226 3.100301 4.674990 2.178347 2.802210 2.160293 1.093906 3.430066 3.440048 3.897717 3.169930 2.724664 3.470552 3.377875 4.826476 4.679124 5.813215 5.753963 5.153378 3.853097 0.000000 4.961309 5.339932 3.915681 5.336553 3.726037 4.533494 2.181638 2.723567 3.928799 3.432611 1.095557 3.445917 2.166739 3.874417 6.253135 6.520373 6.185849 7.483891 6.881551 8.071419 7.798355 5.840107 2.282446 4.343754 0.000000 7.228674 6.821488 5.510614 4.581229 5.609524 2.517740 3.447388 4.710782 3.426220 3.897584 2.184093 2.150024 1.093959 5.794233 5.831977 6.045817 6.142893 6.608496 6.774823 7.202561 7.279473 3.914021 4.650078 4.991257 2.514997 0.000000 6.624099 3.877220 5.430629 2.148667 5.073921 4.969787 4.093803 4.854254 2.762538 2.732151 5.122552 4.159123 5.140823 4.946384 1.105645 2.180615 2.709925 3.433280 4.107003 4.616362 4.886212 4.844553 5.902899 2.071827 6.147311 6.162173 0.000000 8.365190 5.659189 6.913347 2.038173 6.631068 4.762166 5.375403 6.393205 3.331859 3.965432 6.112832 4.447975 5.727337 6.630552 1.101861 2.178940 3.419258 2.716861 4.601492 4.105375 4.876853 4.170391 7.379228 3.638352 7.200475 6.595828 1.792796 0.000000 3.749401 2.909793 4.486272 4.865616 0.992377 6.273904 2.619236 2.018016 4.082379 2.813813 3.815912 4.955564 4.817323 2.832127 5.106988 5.959798 5.714349 7.321698 6.903115 8.284173 8.103454 7.122181 2.862552 2.495644 4.258924 5.793163 4.311667 5.857914 0.000000 5.548040 3.050796 3.609325 3.569195 5.194637 5.459336 3.865772 4.402191 3.433377 3.040138 4.831475 4.498470 5.088153 3.867115 2.767845 2.182929 1.095795 3.441436 2.174159 3.922399 3.439265 5.433923 5.302575 2.658237 5.671608 6.049248 2.503557 3.747408 4.801055 0.000000 9.656800 7.107388 7.514135 3.280332 8.361743 4.768260 6.543922 7.743835 4.350244 5.307281 6.938233 4.934500 6.243780 7.836412 2.738031 2.179366 3.438995 1.097326 3.920656 2.177942 3.442462 3.612060 8.593684 5.304899 7.982249 6.867408 3.755530 2.512512 7.760429 4.348214 0.000000 6.746818 4.875890 4.214982 5.482851 7.234940 6.665386 5.681920 6.163664 5.333267 5.180047 6.292754 5.973226 6.420844 5.330438 4.726331 3.447411 2.175536 3.918729 1.095398 3.442015 2.180139 6.424140 6.809304 5.059696 6.946456 7.143697 4.805888 5.549046 7.040617 2.497349 5.016042 0.000000 10.396621 8.065573 7.827072 5.308610 9.768486 6.122248 7.764274 8.871389 5.973995 6.772482 8.032944 6.317671 7.379427 8.657880 4.716370 3.450821 3.922299 2.177267 3.441146 1.095695 2.180966 4.988849 9.603888 6.839285 8.941237 7.857660 5.568377 4.809627 9.321164 5.018069 2.507458 4.348652 0.000000 9.177801 7.191446 6.473064 6.154410 9.310050 6.952785 7.418414 8.230006 6.362302 6.725394 7.762870 6.752343 7.455223 7.646796 5.451133 3.937764 3.442975 3.441193 2.180253 2.181541 1.095749 6.246401 8.860031 6.748926 8.497527 7.979386 5.963182 5.952785 9.033823 4.343521 4.347819 2.513509 2.512869 0.000000 8.959799 7.132904 6.603457 2.849972 7.487075 2.137207 5.182052 6.639624 3.094854 4.372351 4.978509 2.746600 3.905737 7.121732 3.592251 3.301864 4.092413 3.022218 4.560214 3.632738 4.363539 1.104867 7.199770 4.983883 5.908283 4.217852 4.556558 3.970742 7.154942 4.739378 2.988706 5.441743 4.019707 5.148509 0.000000 9.492197 7.526176 7.565231 2.412092 7.483005 2.134893 5.482059 6.951297 3.100675 4.501105 5.370756 2.922314 4.268016 7.669947 3.460484 3.867045 4.986241 3.722705 5.793151 4.749874 5.695705 1.101032 7.587770 5.020850 6.365910 4.629225 4.414894 3.465537 7.008200 5.488276 3.244602 6.744322 5.098686 6.596302 1.801325 0.000000 10.214985 8.594312 8.002850 3.912648 8.421401 2.045850 6.159638 7.679326 4.122903 5.496656 5.658081 3.335134 4.335628 8.422352 4.972597 4.991708 5.875064 4.623050 6.363283 5.230954 6.077983 1.101210 8.115258 6.231743 6.482666 4.283321 5.929378 5.136349 8.122917 6.453555 4.276155 7.225181 5.379935 6.775924 1.810037 1.814254 0.000000 C16H15Cl3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.5283999999998 AuxInfo=1/0/N:22,21,19,20,17,18,11,13,10,15,16,7,12,9,8,14,1,2,3,5,6,4/E:(3,4)(5,6)(17,18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:37ClClClOOOC3CC3C3C3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s4;s7s9;s7;s6s9;s11s12;s1s2s3s8;s4;s15;s16;s16;s17;s18;s19s20;s6;s8;s10;s11;s13;s15;s15;s5;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3178900 0.1520593 0.1235428 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= 15225 NPrTT= 75195 LenC2= 12991 LenP2D= 39677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 4.34D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 262 262 262 262 262 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2222.84586150146 -2221.22108616746 1.624775333999 -2222.75631831160 -1.535232144139 -2223.08608993094 -0.329771619347 -2223.11942045010 -0.033330519161 -2223.15870399369 -0.039283543587 -2223.16088902083 -0.002185027140 -2223.16118576094 -0.000296740111 -2223.16120384382 -0.000018082879 -2223.16121511137 -0.000011267543 -2223.16141780173 -0.000202690364 -2223.16141544754 0.000002354190 -2223.16141891521 -0.000003467670 -2223.16141894456 -0.000000029349 -2223.16141899715 -0.000000052596 -2223.16141900502 -0.000000007868 -2223.16141900530 -0.000000000279 -2223.16141900542 -0.000000000122 -2223.16141900540 0.000000000020 -2223.16141901 19 2.215158074684e+03 -9.763451424849e+03 3.066160867830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367538. IVT= 247588 IEndB= 247588 NGot= 939524096 MDV= 229554859 LenX= 229554859 LenY= 229479342 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= 37675 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720131078. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 5.57D+02 6.97D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.63D+02 2.03D+00. 111 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 8.62D-01 1.25D-01. 111 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 7.92D-04 2.44D-03. 92 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.47D-07 4.24D-05. 12 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.74D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 5.89D-15 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 551 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.603 1.135 186.335 -1.555 0.138 172.948 516.404 16.930 315.635 2.147 -4.587 365.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4121.500S 2017-10-23T18:29:08.000+02:00 -100.73143 -100.72759 -100.72295 -18.79624 -18.79149 -18.78619 -10.08253 -9.99970 -9.97451 -9.97384 -9.96845 -9.94175 -9.93034 -9.92773 -9.92074 -9.91987 -9.91920 -9.91890 -9.91708 -9.91678 -9.91589 -9.91225 -9.21019 -9.20627 -9.20167 -7.03626 -7.03273 -7.02837 -7.02222 -7.02199 -7.01822 -7.01771 -7.01344 -7.01304 -0.97463 -0.96075 -0.95717 -0.85654 -0.79265 -0.78761 -0.76951 -0.76467 -0.72279 -0.71117 -0.68768 -0.68544 -0.66713 -0.64136 -0.61867 -0.57365 -0.56046 -0.55536 -0.54208 -0.53680 -0.49650 -0.47478 -0.47168 -0.46427 -0.45699 -0.44133 -0.43769 -0.42735 -0.42616 -0.41716 -0.40763 -0.40030 -0.39343 -0.38909 -0.38536 -0.38330 -0.37147 -0.36602 -0.35105 -0.33829 -0.33128 -0.32576 -0.31743 -0.31494 -0.30742 -0.30578 -0.29846 -0.29747 -0.29580 -0.28666 -0.28078 -0.27485 -0.26911 -0.25800 -0.24918 -0.23870 -0.23766 -0.21768 -0.19243 -0.09780 -0.06207 -0.05808 -0.05439 -0.04918 -0.04667 -0.03197 0.02929 0.03955 0.05194 0.06919 0.07972 0.08688 0.09251 0.10381 0.10968 0.11651 0.12038 0.12442 0.12862 0.13030 0.13569 0.14759 0.14874 0.16008 0.16715 0.17185 0.17266 0.17617 0.18426 0.19986 0.21298 0.21710 0.22032 0.22783 0.23638 0.24955 0.25445 0.26206 0.26672 0.27352 0.27722 0.28701 0.29070 0.29385 0.29968 0.30357 0.31359 0.32445 0.32489 0.33351 0.33943 0.34911 0.35511 0.35815 0.35848 0.36364 0.36809 0.37135 0.37603 0.38437 0.38850 0.39938 0.40216 0.40564 0.41409 0.41954 0.42083 0.43114 0.43590 0.44103 0.44924 0.46202 0.47179 0.47979 0.50218 0.50743 0.52037 0.52258 0.54479 0.55422 0.55586 0.58963 0.59738 0.60162 0.60973 0.61023 0.62444 0.63183 0.63975 0.64853 0.65255 0.66636 0.67171 0.68487 0.69214 0.70317 0.71651 0.73088 0.73979 0.74238 0.74619 0.75237 0.77366 0.80586 0.83010 0.83913 0.84499 0.85281 0.87099 0.89708 0.90123 0.91172 0.91631 0.92763 0.93735 0.96020 0.96513 0.97869 0.99094 0.99302 1.01807 1.02412 1.03971 1.05095 1.07014 1.07544 1.09151 1.10201 1.10951 1.12592 1.15064 1.16226 1.17259 1.19627 1.20941 1.24660 1.26028 1.28191 1.32605 1.33742 1.39243 1.47179 1.50402 1.64706 1.76609 1.80019 5.85487 5.86063 5.86385 5.87736 5.89507 5.90025 5.90473 5.90993 5.93163 8.58794 8.72219 8.73989 22.26510 22.30311 22.42582 22.51532 22.51938 22.54101 22.55809 22.56919 22.58761 22.61877 22.64575 22.64852 22.66725 22.70874 22.76915 22.78341 41.48329 41.55639 41.56725 217.46715 217.60508 217.62546 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl Cl Cl O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.125008 0.050647 0.099650 -0.294296 -0.377239 -0.274743 0.600917 -0.242541 0.299018 -0.480209 -0.472809 0.168467 -0.333944 -0.579204 -0.493655 0.455447 -0.351826 -0.381642 -0.232527 -0.232206 -0.231739 -0.503125 0.284589 0.236358 0.236392 0.256385 0.204326 0.231956 0.355537 0.241941 0.234375 0.235024 0.230892 0.232771 0.232526 0.244202 0.225274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O O O C C C C C C C C C C C C C C C C 0.125008 0.050647 0.099650 -0.294296 -0.021702 -0.274743 0.600917 0.042049 0.299018 -0.243851 -0.236417 0.168467 -0.077560 -0.579204 -0.057373 0.455447 -0.109884 -0.147267 0.002497 -0.001313 0.001031 0.198879 0.00000 1.47131978e+00 -5.76108841e-01 1.17804023e-02 2.76602592e+02 1.13495551e+00 1.86335063e+02 -1.55475743e+00 1.38351773e-01 1.72947528e+02 -6.3572 -4.3680 -3.1338 0.0018 0.0023 0.0028 15.0966 19.6558 33.1922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6348 19.2367 33.0858 37.9709 47.5091 62.4061 68.2867 110.8137 121.4649 136.8513 161.5934 166.3472 184.7990 187.8780 215.7144 227.5549 248.0817 252.5048 259.7407 283.1476 299.0916 331.7195 344.6490 371.6405 383.1827 403.1715 422.4630 443.7393 478.0115 494.0016 531.4530 561.6572 573.8088 593.2308 617.2410 630.4092 696.4635 704.9727 707.8305 731.3463 739.8181 757.1831 773.2695 812.3515 822.9090 856.6028 864.3265 875.8941 925.0105 934.2422 943.4981 967.4543 968.9964 978.2982 979.7838 990.4750 1000.2350 1004.2638 1026.3484 1092.7525 1102.8986 1115.1401 1144.7470 1157.0655 1174.4120 1190.4422 1211.1766 1217.2226 1220.1329 1233.1641 1255.5452 1263.5152 1313.5243 1329.2855 1342.6073 1369.2051 1385.2619 1387.1438 1412.5726 1439.7590 1441.0310 1455.1330 1469.1545 1480.1649 1486.1648 1496.3359 1574.4863 1594.0007 1609.8849 1613.5570 2990.5911 3012.8725 3054.8696 3092.9270 3099.6056 3118.2125 3125.2215 3129.8679 3137.5609 3139.8439 3150.8174 3152.9457 3166.6209 3170.6588 3545.6677 9.2920 6.1173 5.4557 5.5714 4.6810 4.1967 7.4881 5.0714 3.6720 4.8356 4.3440 5.7254 5.8580 1.4044 1.5895 6.0497 15.7921 5.6624 5.7648 4.7651 12.4571 5.8748 3.0809 10.5443 3.2556 2.8117 5.7905 3.6450 4.0751 4.4759 6.4597 5.5286 5.7215 4.2654 6.3257 4.9232 6.0109 1.9200 4.3519 4.3603 7.3715 2.3410 4.2215 3.4755 1.4670 1.2511 4.2219 1.7373 3.1820 1.7805 1.4021 2.1398 7.8458 3.9525 1.3967 6.2670 1.3248 3.8779 2.2245 1.5214 2.6142 1.2577 1.6282 1.3196 1.0547 1.1251 1.5341 2.3885 1.3578 1.3984 4.2246 1.4034 1.5571 1.2694 1.3131 1.4579 8.1789 3.1183 2.1235 1.3319 2.1635 1.0638 1.0517 1.3183 1.8002 2.6340 7.6703 6.0140 6.4195 6.0567 1.0306 1.0634 1.0851 1.1015 1.1019 1.0875 1.1053 1.0867 1.0895 1.0916 1.0957 1.0900 1.1015 1.0955 1.0662 0.0012 0.0013 0.0035 0.0047 0.0062 0.0096 0.0206 0.0367 0.0319 0.0534 0.0668 0.0933 0.1179 0.0292 0.0436 0.1846 0.5726 0.2127 0.2291 0.2251 0.6566 0.3809 0.2156 0.8581 0.2816 0.2693 0.6089 0.4229 0.5486 0.6436 1.0750 1.0276 1.1099 0.8844 1.4199 1.1528 1.7178 0.5622 1.2846 1.3741 2.3771 0.7908 1.4872 1.3513 0.5853 0.5409 1.8583 0.7853 1.6042 0.9156 0.7354 1.1800 4.3404 2.2288 0.7899 3.6224 0.7809 2.3043 1.3806 1.0704 1.8735 0.9215 1.2571 1.0409 0.8571 0.9394 1.3260 2.0851 1.1910 1.2530 3.9238 1.3201 1.5829 1.3215 1.3946 1.6104 9.2471 3.5351 2.4964 1.6266 2.6469 1.3271 1.3375 1.7017 2.3427 3.4747 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