Gaussian 09 GINC-KIMIK2063 CBGUSER 000197449 EM64L-G09RevD.01 30-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 307.04209999999983 0 1 AuxInfo=1/0/N:17,12,19,10,18,13,14,20,16,8,11,15,9,2,1,3,5,6,7,4/CRV:1.3,3.3,5.3,7.3,8.3,9.3,12.3,19.1/rA:36ClClOOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s5s9;s10;s11;s12;s6s7s13;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s12;s12;s13;s13;s3;s4;s5;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29564.inp" -scrdir="/scratch/" chk=000197449.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000197449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 18 18 19 19 16 20 8 30 9 31 11 32 15 36 15 9 10 21 11 22 12 23 24 13 25 14 26 27 15 28 29 16 17 18 19 33 20 34 20 35 1.7299 1.7224 1.4345 0.9857 1.4312 1.0027 1.4206 0.9975 1.3738 0.9988 1.2103 1.5546 1.5313 1.1159 1.5551 1.1142 1.5333 1.1091 1.1111 1.5417 1.1165 1.5005 1.1101 1.1175 1.4918 1.1183 1.1129 1.4044 1.4053 1.3961 1.3966 1.0911 1.3963 1.0913 1.3978 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 15 3 3 3 9 9 10 4 4 4 8 8 11 8 8 8 12 12 23 5 5 5 9 9 13 10 10 10 14 14 26 11 11 11 15 15 28 12 12 16 6 6 7 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 32 36 9 10 21 10 21 21 8 11 22 11 22 22 12 23 24 23 24 24 9 13 25 13 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 17 17 7 13 13 14 18 18 19 33 33 20 34 34 20 35 35 18 19 19 110.8881 109.7132 110.1524 112.774 107.0893 110.1847 101.6466 112.9151 112.1746 112.1103 109.1932 106.8762 103.3008 113.1079 111.9516 111.7842 112.0561 110.5929 108.7632 110.4158 109.6806 105.0823 109.2454 108.4724 103.3702 111.8098 112.9499 110.5674 111.0677 109.9198 111.239 110.7471 109.5034 104.1639 111.9712 108.4125 111.5849 109.2548 111.2727 103.9791 121.3943 120.7016 117.9041 120.0304 110.2084 129.761 119.843 117.6684 122.4885 121.0486 119.5343 119.417 117.671 121.2207 121.1083 119.0117 120.5476 120.4407 118.93 119.194 121.876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 30 30 30 31 31 31 32 32 32 36 36 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 8 8 8 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 9 9 9 25 25 25 10 10 26 26 27 27 11 11 28 28 29 29 12 12 17 17 12 12 16 16 1 1 14 14 14 14 33 33 16 16 34 34 17 17 35 35 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 11 11 11 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 21 8 11 22 9 13 25 7 13 4 11 22 4 11 22 4 11 22 12 23 24 12 23 24 12 23 24 5 13 25 5 13 25 5 13 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 17 16 17 16 17 6 7 6 7 6 7 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 2 19 2 19 2 18 2 18 -65.2575 57.9058 176.9329 -33.4599 89.2148 -152.7366 45.7684 -76.3401 166.2655 0.7418 -179.1137 -8.6048 -127.4693 105.1577 -130.063 111.0725 -16.3005 102.0889 -16.7756 -144.1486 158.4044 -77.933 36.978 -81.9047 41.7579 156.6689 45.9771 169.6397 -75.4493 -20.7299 99.3486 -135.1749 99.4664 -140.455 -14.9785 -133.0727 -12.9942 112.4823 161.2336 -75.8527 38.9868 37.4718 160.3855 -84.7751 -77.8689 45.0447 159.8842 -156.939 -36.336 77.5869 82.5307 -156.8663 -42.9435 -44.2487 76.3544 -169.7228 -78.7503 101.334 158.814 -21.1017 44.4986 -135.4171 -152.3787 27.784 87.5088 -92.3285 -26.7331 153.4296 0.3539 -179.7581 -179.7281 0.1598 179.7585 -0.1566 -0.1601 179.9248 179.8247 -0.175 -0.0656 179.9347 0.0693 -179.868 179.9845 0.0472 179.9983 -0.0321 -0.002 179.9676 179.9995 0.0299 -0.0632 179.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 11097 LenP2D= 34821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.83D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00243 0.00385 0.00467 0.00505 0.00660 0.00879 0.01234 0.01528 0.01656 0.02039 0.02049 0.02080 0.02112 0.02125 0.02130 0.02132 0.02140 0.02570 0.02650 0.03351 0.03589 0.03907 0.04183 0.04312 0.04499 0.04811 0.04935 0.05083 0.05362 0.05526 0.05685 0.07012 0.07669 0.07958 0.08233 0.08778 0.09279 0.09575 0.12704 0.12779 0.13465 0.15414 0.15987 0.16002 0.16003 0.16062 0.16188 0.16488 0.16937 0.17564 0.20190 0.20945 0.21496 0.21696 0.22452 0.22811 0.23157 0.24169 0.24427 0.24865 0.24914 0.25022 0.25406 0.26305 0.27222 0.28170 0.29296 0.29984 0.31176 0.31674 0.31736 0.31990 0.32159 0.32303 0.32322 0.32515 0.32626 0.32704 0.32862 0.33239 0.33865 0.34655 0.34686 0.34747 0.36063 0.41132 0.41679 0.42121 0.43241 0.43491 0.44551 0.45692 0.46044 0.46141 0.47667 0.47827 0.48283 0.49324 0.50463 0.55213 0.97724 RFO step: Lambda=-2.19213510D-07. 1 2 3 0.00162380 0.00000109 0.00000000 0.00000066 0.00000004 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.45669 3.44164 2.82706 1.87416 2.78874 1.89461 2.76497 1.88929 2.64220 1.88292 2.37081 2.94745 2.90930 2.08669 2.93466 2.09430 2.94226 2.09910 2.09208 2.91976 2.08048 2.87084 2.09115 2.08908 2.85768 2.08974 2.09048 2.67701 2.68451 2.66248 2.66774 2.07120 2.65973 2.06455 2.65943 2.06590 1.90060 1.83180 1.82604 1.90776 1.88029 1.90433 1.81148 2.00894 1.90117 1.94612 1.90184 1.82186 1.91517 1.97175 1.92064 1.92971 2.01489 1.90069 1.87914 1.89081 1.89870 1.87504 1.89445 1.92109 1.84998 1.94906 1.93384 1.91279 1.94281 1.90193 1.91359 1.89962 1.92297 1.88171 1.96970 1.90194 1.92872 1.89482 1.90587 1.85922 2.15186 2.10325 2.02789 2.12304 1.94895 2.21116 2.09164 2.03870 2.15283 2.13802 2.06839 2.07677 2.05617 2.11063 2.11638 2.06677 2.11125 2.10516 2.07297 2.08554 2.12467 -1.65169 0.54053 2.61713 0.39874 2.50962 -1.70527 0.71872 -1.41927 2.79682 0.00060 -3.13316 -0.50429 -2.52072 1.59635 -2.63297 1.63380 -0.53232 1.45007 -0.56635 -2.73247 3.13061 -1.02183 1.00610 -1.03692 1.09382 3.12175 1.13992 -3.01251 -0.98459 -0.87207 1.24887 -2.89664 1.19162 -2.97063 -0.83295 -2.93043 -0.80949 1.32819 -2.99993 -0.90473 1.15104 1.14723 -3.04076 -0.98499 -0.88596 1.20923 -3.01819 -2.86957 -0.76327 1.27397 1.30816 -2.86873 -0.83148 -0.84152 1.26478 -2.98116 -1.38890 1.73112 2.79772 -0.36544 0.73788 -2.42528 -3.12679 0.02312 1.04604 -2.08723 -0.97442 2.17549 -0.02399 3.12348 3.13831 0.00260 -3.12113 0.02577 0.00037 -3.13591 -3.13995 -0.00026 -0.00407 3.13562 -0.00169 -3.13882 3.13457 -0.00256 -3.14112 0.00260 0.00239 -3.13707 -3.13930 0.00015 -0.00216 3.13729 0.00000 0.00003 0.00004 0.00000 0.00005 0.00001 0.00007 0.00005 0.00003 0.00000 0.00005 -0.00003 0.00005 0.00000 0.00009 0.00001 0.00003 -0.00002 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00001 -0.00009 0.00001 0.00002 0.00008 0.00000 -0.00003 -0.00006 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 0.00000 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00006 0.00003 0.00009 -0.00004 -0.00001 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00006 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00004 0.00001 0.00003 -0.00001 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00005 -0.00007 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00249 -0.00275 -0.00268 0.00014 0.00019 0.00017 -0.00030 -0.00045 -0.00045 -0.00015 0.00028 0.00078 0.00072 0.00074 0.00096 0.00090 0.00092 0.00089 0.00083 0.00085 -0.00010 0.00003 0.00002 -0.00050 -0.00037 -0.00038 -0.00028 -0.00016 -0.00016 0.00001 0.00002 0.00009 -0.00005 -0.00004 0.00003 -0.00002 -0.00001 0.00006 0.00111 0.00105 0.00089 0.00107 0.00101 0.00085 0.00091 0.00085 0.00069 0.00117 0.00113 0.00092 0.00113 0.00109 0.00088 0.00115 0.00111 0.00090 0.00086 0.00111 0.00083 0.00107 0.00112 0.00136 -0.00120 -0.00075 -0.00122 -0.00077 -0.00090 -0.00045 -0.00038 0.00010 -0.00061 -0.00013 -0.00001 -0.00011 0.00022 0.00012 0.00045 0.00037 -0.00002 -0.00010 -0.00015 -0.00011 -0.00006 -0.00001 0.00001 0.00010 0.00009 0.00017 0.00007 -0.00001 0.00002 -0.00006 3.45665 3.44164 2.82707 1.87413 2.78865 1.89456 2.76513 1.88932 2.64219 1.88291 2.37085 2.94727 2.90934 2.08671 2.93471 2.09439 2.94216 2.09907 2.09212 2.91963 2.08052 2.87084 2.09118 2.08910 2.85766 2.08978 2.09046 2.67694 2.68457 2.66248 2.66773 2.07120 2.65971 2.06455 2.65945 2.06591 1.90057 1.83193 1.82585 1.90777 1.87998 1.90441 1.81161 2.00885 1.90140 1.94608 1.90172 1.82195 1.91518 1.97180 1.92066 1.92965 2.01472 1.90071 1.87905 1.89099 1.89875 1.87507 1.89443 1.92102 1.84998 1.94922 1.93371 1.91282 1.94301 1.90193 1.91368 1.89948 1.92299 1.88153 1.96976 1.90197 1.92888 1.89474 1.90594 1.85895 2.15203 2.10313 2.02785 2.12298 1.94897 2.21121 2.09166 2.03867 2.15284 2.13806 2.06838 2.07673 2.05622 2.11057 2.11640 2.06676 2.11125 2.10517 2.07297 2.08558 2.12463 -1.65418 0.53779 2.61445 0.39888 2.50981 -1.70509 0.71842 -1.41973 2.79637 0.00045 -3.13288 -0.50351 -2.52000 1.59709 -2.63200 1.63470 -0.53140 1.45096 -0.56553 -2.73163 3.13051 -1.02180 1.00612 -1.03742 1.09345 3.12138 1.13964 -3.01267 -0.98475 -0.87206 1.24889 -2.89655 1.19157 -2.97067 -0.83292 -2.93045 -0.80950 1.32824 -2.99882 -0.90368 1.15192 1.14830 -3.03974 -0.98414 -0.88506 1.21009 -3.01750 -2.86840 -0.76214 1.27489 1.30929 -2.86764 -0.83060 -0.84037 1.26589 -2.98026 -1.38804 1.73223 2.79855 -0.36437 0.73900 -2.42392 -3.12799 0.02237 1.04482 -2.08800 -0.97533 2.17504 -0.02437 3.12358 3.13770 0.00246 -3.12113 0.02567 0.00059 -3.13579 -3.13950 0.00011 -0.00409 3.13552 -0.00185 -3.13893 3.13451 -0.00257 -3.14110 0.00270 0.00248 -3.13690 -3.13923 0.00014 -0.00214 3.13723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000025 0.007585 0.001624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.773916e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 18 18 19 19 16 20 8 30 9 31 11 32 15 36 15 9 10 21 11 22 12 23 24 13 25 14 26 27 15 28 29 16 17 18 19 33 20 34 20 35 1.8292 1.8212 1.496 0.9918 1.4757 1.0026 1.4632 0.9998 1.3982 0.9964 1.2546 1.5597 1.5395 1.1042 1.553 1.1083 1.557 1.1108 1.1071 1.5451 1.1009 1.5192 1.1066 1.1055 1.5122 1.1058 1.1062 1.4166 1.4206 1.4089 1.4117 1.096 1.4075 1.0925 1.4073 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 15 3 3 3 9 9 10 4 4 4 8 8 11 8 8 8 12 12 23 5 5 5 9 9 13 10 10 10 14 14 26 11 11 11 15 15 28 12 12 16 6 6 7 1 1 14 14 14 19 16 16 20 17 17 20 2 2 18 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 30 31 32 36 9 10 21 10 21 21 8 11 22 11 22 22 12 23 24 23 24 24 9 13 25 13 25 25 14 26 27 26 27 27 15 28 29 28 29 29 16 17 17 7 13 13 14 18 18 19 33 33 20 34 34 20 35 35 18 19 19 108.8963 104.9546 104.6245 109.3066 107.7328 109.1101 103.7903 115.1038 108.9289 111.5042 108.9675 104.3848 109.731 112.9728 110.0444 110.5642 115.4447 108.9017 107.6666 108.3356 108.7877 107.4318 108.5439 110.0706 105.9961 111.6726 110.8008 109.5949 111.3148 108.9723 109.6407 108.8404 110.1783 107.8141 112.8555 108.973 110.5074 108.5651 109.1984 106.5252 123.2924 120.5072 116.1898 121.6411 111.6668 126.6903 119.8422 116.809 123.3479 122.4996 118.5098 118.9899 117.8101 120.9304 121.2595 118.4174 120.9655 120.6166 118.7723 119.4927 121.7349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 30 30 30 31 31 31 32 32 32 36 36 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 8 8 8 22 22 22 8 8 8 23 23 23 24 24 24 5 5 5 9 9 9 25 25 25 10 10 26 26 27 27 11 11 28 28 29 29 12 12 17 17 12 12 16 16 1 1 14 14 14 14 33 33 16 16 34 34 17 17 35 3 3 3 4 4 4 5 5 5 6 6 8 8 8 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 11 11 11 15 15 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 21 8 11 22 9 13 25 7 13 4 11 22 4 11 22 4 11 22 12 23 24 12 23 24 12 23 24 5 13 25 5 13 25 5 13 25 14 26 27 14 26 27 14 26 27 15 28 29 15 28 29 15 28 29 16 17 16 17 16 17 6 7 6 7 6 7 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 2 19 2 19 2 18 2 -94.6347 30.9703 149.9504 22.8462 143.7907 -97.7046 41.1799 -81.3183 160.2459 0.0341 -179.5169 -28.894 -144.4264 91.464 -150.8579 93.6097 -30.5 83.0827 -32.4497 -156.5593 179.3706 -58.5465 57.6452 -59.4114 62.6715 178.8632 65.3129 -172.6042 -56.4126 -49.9662 71.5548 -165.9654 68.2746 -170.2044 -47.7246 -167.9013 -46.3803 76.0995 -171.8832 -51.8371 65.9495 65.7314 -174.2225 -56.4359 -50.7621 69.2841 -172.9293 -164.4143 -43.7324 72.9934 74.9522 -164.3659 -47.6401 -48.2153 72.4665 -170.8077 -79.5782 99.1859 160.2977 -20.9382 42.2776 -138.9583 -179.1518 1.3249 59.9338 -119.5895 -55.8304 124.6463 -1.3747 178.9621 179.8119 0.1487 -178.8273 1.4767 0.0215 -179.6746 -179.9058 -0.0152 -0.2331 179.6575 -0.097 -179.8412 179.5976 -0.1466 -179.9727 0.1492 0.137 -179.7411 -179.8688 0.0085 -0.1236 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.04209999999983 AuxInfo=1/0/N:17,12,19,10,18,13,14,20,16,8,11,15,9,2,1,3,5,6,7,4/CRV:1.3,3.3,5.3,7.3,8.3,9.3,12.3,19.1/rA:36ClClOOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s5s9;s10;s11;s12;s6s7s13;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s12;s12;s13;s13;s3;s4;s5;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.362771 0.000000 5.297110 9.068705 0.000000 4.867392 9.708355 2.455235 0.000000 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4.764439 8.408964 1.496018 2.471196 3.068069 5.850740 4.291113 0.000000 4.825784 9.220857 2.468238 1.475735 2.449038 4.439513 3.271807 1.559724 0.000000 3.579330 6.892249 2.473112 3.813104 4.263741 6.218801 4.226033 1.539535 2.615418 0.000000 5.454377 9.573748 3.776401 2.393358 1.463160 3.784780 2.892394 2.595214 1.552956 3.490784 0.000000 3.176767 6.185030 3.902567 4.626076 4.369907 5.746050 3.551848 2.618027 3.191963 1.556979 3.435413 0.000000 5.878203 10.420889 4.991179 3.001201 2.465708 2.408948 2.475455 3.956389 2.563424 4.734091 1.545070 4.527548 0.000000 2.816325 4.666204 5.005701 6.048588 5.868072 6.798290 4.494388 3.937976 4.633038 2.540013 4.928400 1.519184 5.910156 0.000000 5.009377 9.753922 5.641591 3.960567 3.802725 1.398190 1.254576 4.528185 3.209743 4.865276 2.547365 4.394167 1.512220 5.537404 0.000000 1.829202 4.090491 5.694174 6.670931 6.872246 6.969131 4.676206 4.786569 5.293168 3.328642 5.748966 2.584055 6.502993 1.416614 5.851653 0.000000 4.112488 4.104401 5.792861 7.069855 6.560229 7.975459 5.710233 4.781934 5.690705 3.470434 5.849062 2.552861 6.950140 1.420581 6.699876 2.408565 0.000000 2.766907 2.786664 6.908483 8.052406 8.233447 8.200808 5.941535 6.098194 6.690490 4.590490 7.139853 3.890644 7.877647 2.487214 7.154079 1.408922 2.819794 0.000000 4.633972 2.796620 6.989686 8.392309 7.969801 9.089961 6.802088 6.092765 7.015049 4.693355 7.222562 3.866661 8.259041 2.483140 7.877879 2.805453 1.411706 2.458696 0.000000 4.078645 1.821240 7.457752 8.800368 8.689875 9.166395 6.876221 6.631654 7.419121 5.128093 7.757971 4.363808 8.641763 2.844978 8.051251 2.411709 2.421642 1.407466 1.407310 0.000000 5.594086 8.726228 2.060326 2.904488 2.627151 6.287765 4.822140 1.104231 2.183912 2.199053 2.643024 2.941888 4.161428 4.270856 4.953677 5.348226 4.846111 6.614712 6.205739 6.953351 0.000000 4.014185 8.855125 2.987864 2.123753 3.407675 4.003211 2.684167 2.201341 1.108256 2.692316 2.202041 3.157197 2.719751 4.430186 2.835664 4.805326 5.667696 6.192016 6.895627 7.092673 3.074121 0.000000 2.920101 6.821740 2.694489 3.968209 4.964130 6.184825 4.206370 2.170712 2.880212 1.110793 4.007017 2.178572 5.013308 2.816541 4.928212 3.112068 3.954435 4.345363 4.992570 5.127976 3.100049 2.559170 0.000000 4.204571 6.600919 2.666367 4.571553 4.922599 7.309674 5.295213 2.151812 3.538981 1.107084 4.385659 2.181765 5.733968 2.702742 5.944338 3.580403 3.233502 4.626963 4.354151 4.921807 2.483724 3.741818 1.787816 0.000000 5.046769 8.747384 4.178111 3.360915 2.059301 4.035730 2.688217 2.765704 2.199556 3.233849 1.100941 2.734758 2.177212 4.160609 2.711033 5.082050 4.984613 6.427560 6.349260 6.944654 2.700906 2.658316 3.886324 4.083698 0.000000 4.230002 6.616771 4.184567 4.803651 3.939065 5.981714 3.951844 2.806594 3.431882 2.183807 3.291667 1.106589 4.514593 2.149009 4.616056 3.446516 2.635998 4.622018 4.038889 4.827502 2.697540 3.699863 3.088370 2.566227 2.423286 0.000000 2.838830 6.665956 4.265619 4.391170 4.199371 4.710878 2.466444 2.923189 2.920167 2.191662 2.998821 1.105494 3.779449 2.165333 3.400054 2.798736 3.370991 4.170685 4.580788 4.873437 3.390483 2.643785 2.484183 3.093571 2.322402 1.787501 0.000000 6.754957 11.022758 5.838302 3.835847 2.587993 2.662591 3.159896 4.757932 3.496315 5.560299 2.172820 5.195912 1.105844 6.557127 2.138819 7.243610 7.469956 8.586474 8.783495 9.257078 4.750014 3.789414 5.962764 6.500939 2.585754 4.984919 4.485052 0.000000 6.389211 11.203599 4.988592 2.617600 2.838534 2.641536 3.192527 4.243968 2.724326 5.203425 2.192846 5.274813 1.106237 6.678881 2.147274 7.193899 7.780565 8.583612 9.091813 9.422391 4.541302 2.849506 5.355210 6.196610 3.093457 5.357058 4.562727 1.772729 0.000000 5.087654 8.757268 0.991763 3.151116 4.827098 7.090679 5.616319 2.045158 2.926985 2.458441 4.376764 3.986244 5.476550 4.880681 5.905519 5.350730 5.748112 6.492867 6.828212 7.132584 2.846161 3.098357 2.286712 2.611034 4.717444 4.495231 4.339901 6.416180 5.453241 0.000000 6.239419 10.553952 1.890504 1.002583 3.297319 5.856001 5.113027 2.346181 1.986598 3.706262 3.169841 4.805473 3.971362 6.142707 4.857918 6.762892 7.102211 8.095096 8.385650 8.801218 2.816849 2.596852 3.817990 4.280330 4.010585 5.027698 4.765385 4.802265 3.615980 2.454318 0.000000 7.129637 11.087456 3.692194 2.059257 0.999767 5.142243 4.776233 3.116526 2.416890 4.518439 1.969530 4.921204 2.767995 6.434789 4.179776 7.367032 7.193955 8.747551 8.599549 9.269540 2.798042 3.414575 5.102102 5.155419 2.838868 4.628870 4.765062 3.031842 2.744283 4.546300 2.640720 0.000000 4.983706 4.963055 5.695900 6.971763 6.146350 8.156970 5.990926 4.655055 5.652059 3.589695 5.661290 2.737017 6.878625 2.169259 6.840026 3.404637 1.096034 3.915800 2.166563 3.413230 4.468729 5.837544 4.328459 3.247867 4.773059 2.379728 3.652993 7.292478 7.733393 5.821817 6.998857 6.819615 0.000000 2.880678 2.926963 7.578847 8.647121 9.030808 8.531898 6.365258 6.852244 7.331264 5.367103 7.851767 4.765426 8.457930 3.471989 7.600680 2.181970 3.912278 1.092512 3.451012 2.184121 7.471779 6.703498 4.936831 5.468691 7.202938 5.583941 4.893439 9.209473 9.105465 7.065246 8.692752 9.501867 5.008284 0.000000 5.727086 2.932386 7.717351 9.210284 8.611303 10.008122 7.748608 6.851942 7.858478 5.529599 7.993477 4.737978 9.087906 3.471915 8.784588 3.898679 2.185453 3.447346 1.093230 2.177791 6.831116 7.833382 5.928415 5.063323 7.087633 4.723894 5.511580 9.541610 9.949216 7.611397 9.175929 9.269045 2.505487 4.352921 0.000000 5.677675 10.510191 7.398568 5.651336 5.696993 0.996396 2.389185 6.369640 5.043542 6.524418 4.508643 5.940773 3.275354 6.809737 1.966967 6.800345 8.013723 7.935906 9.019332 8.962018 6.885549 4.442901 6.386261 7.617746 4.609227 6.279724 4.851694 3.569875 3.562129 7.524467 6.537893 6.019635 8.308928 8.162514 9.964169 0.000000 0.4613579 0.1209801 0.1086615 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= 232 233 233 233 233 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 64012 LenC2= 10780 LenP2D= 33540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.61D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1799.45931687024 -1799.47319504450 -0.013878174255 -1799.81473610258 -0.341541058077 -1799.73054941763 0.084186684951 -1799.91355267434 -0.183003256713 -1799.92021833806 -0.006665663720 -1799.92072821711 -0.000509879053 -1799.92090707270 -0.000178855587 -1799.92091318511 -0.000006112410 -1799.92097481164 -0.000061626528 -1799.92097736633 -0.000002554697 -1799.92097695943 0.000000406899 -1799.92097752663 -0.000000567199 -1799.92097754519 -0.000000018559 -1799.92097754592 -0.000000000732 -1799.92097754601 -0.000000000085 -1799.92097754607 -0.000000000065 -1799.92097755 17 1.794484300344e+03 -8.096005806211e+03 2.576255452198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.97227773e-01 2.33943391e-01 -1.67865135e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019170686 0.029529306 0.015726719 -0.039664890 -0.000533512 0.025179864 -0.000907510 0.009650615 -0.034155266 0.014699169 0.030144330 -0.007059651 0.031149754 -0.000474391 -0.015561645 0.003879904 0.014314095 0.027945807 -0.020437479 -0.059049740 -0.026670638 -0.005383579 -0.005643493 0.001917249 -0.005409554 -0.008461310 0.008909496 -0.003526715 0.000693362 -0.007337200 -0.001446981 -0.011902618 0.013725856 0.010822431 -0.010952165 0.004834507 0.012547478 0.004225016 -0.003315339 0.006000430 -0.006878171 -0.005409523 0.023454625 0.037443105 0.025143005 -0.024008006 -0.013832084 -0.010050137 -0.000454516 -0.001969260 -0.002863140 -0.000505675 0.002262931 0.003556015 -0.006479630 -0.004836482 -0.004621274 0.020669869 -0.000367807 -0.013819702 -0.003684438 0.002832080 0.007960815 0.001348566 -0.008051810 -0.003946183 0.003545223 0.000375359 0.000710396 0.002586032 -0.001989572 0.000611580 -0.003993649 0.007702009 0.005375520 -0.002811210 0.002878890 -0.000071387 -0.006936697 0.002840011 -0.004441252 -0.006954055 -0.002725885 -0.002516369 -0.003948281 -0.004797142 -0.001450708 -0.003056206 0.003220673 0.001840890 -0.006262284 -0.000881177 0.005546411 -0.005476707 -0.002731669 0.001130106 0.001265038 -0.001406690 -0.002214355 -0.000201801 0.000705350 0.001037146 -0.002218013 -0.000896056 0.000121731 0.002628671 -0.000436099 -0.005769341 0.059049740 0.013274090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1799.96743261190 -1799.96746802585 -0.000035413946 -1799.96746782267 0.000000203181 -1799.96746839322 -0.000000570550 -1799.96746841388 -0.000000020658 -1799.96746842163 -0.000000007759 -1799.96746842197 -0.000000000331 -1799.96746842203 -0.000000000065 -1799.96746842206 -0.000000000031 -1799.96746842 9 1.793266114749e+03 -7.875462000547e+03 2.466757385867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206110 IEndB= 206110 NGot= 402653184 MDV= 402525467 LenX= 402525467 LenY= 402463522 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.715381 -100.713634 -18.820715 -18.791394 -18.779365 -18.766671 -18.755503 -10.050677 -9.983872 -9.983291 -9.970125 -9.962169 -9.960617 -9.945055 -9.939563 -9.934609 -9.934194 -9.921301 -9.920791 -9.918600 -9.194355 -9.192620 -7.020060 -7.018479 -7.006493 -7.006008 -7.004604 -7.004255 -1.028219 -0.965619 -0.947484 -0.939184 -0.913943 -0.835577 -0.800416 -0.765939 -0.743928 -0.726673 -0.700972 -0.689534 -0.657638 -0.621252 -0.583651 -0.575501 -0.560282 -0.541013 -0.536062 -0.485909 -0.473730 -0.462570 -0.456518 -0.451580 -0.436093 -0.430047 -0.425904 -0.424700 -0.419170 -0.409007 -0.402854 -0.392386 -0.377023 -0.374032 -0.371239 -0.365210 -0.350304 -0.344529 -0.342235 -0.339036 -0.335003 -0.322669 -0.313428 -0.301041 -0.290368 -0.287277 -0.285227 -0.281789 -0.279423 -0.276872 -0.261055 -0.246794 -0.242986 -0.231368 -0.227715 -0.221825 -0.065508 -0.062707 -0.060486 -0.043972 -0.004021 0.006774 0.030106 0.047645 0.062831 0.067475 0.080342 0.090739 0.102073 0.106473 0.112183 0.118290 0.125379 0.131610 0.134268 0.140165 0.141192 0.147276 0.149131 0.155795 0.157120 0.167785 0.171386 0.185266 0.196488 0.199216 0.205198 0.210080 0.226766 0.244312 0.249512 0.254841 0.263415 0.265929 0.274437 0.285844 0.299823 0.304574 0.313564 0.321234 0.326970 0.332980 0.333186 0.340315 0.350048 0.353838 0.366660 0.368196 0.373364 0.384829 0.390965 0.395969 0.397656 0.405355 0.412146 0.416128 0.426833 0.434256 0.439840 0.446516 0.467966 0.472152 0.482891 0.489144 0.503137 0.506757 0.523082 0.535576 0.544350 0.557960 0.582815 0.592191 0.604702 0.619709 0.628476 0.638712 0.644024 0.653751 0.660847 0.686421 0.695020 0.701095 0.710344 0.720671 0.740265 0.749016 0.758815 0.768345 0.775328 0.794654 0.815140 0.815521 0.824069 0.835038 0.853898 0.871884 0.885078 0.888748 0.900835 0.922047 0.925257 0.942175 0.955664 0.972134 0.984802 0.995188 1.006080 1.008521 1.033468 1.045204 1.083872 1.088056 1.090648 1.134191 1.148237 1.160588 1.170642 1.184028 1.199070 1.265623 1.275911 1.297420 1.319988 1.356055 1.390484 1.407671 1.471806 1.571662 1.653590 1.686401 1.743143 1.787597 5.863638 5.881797 5.892832 5.898915 5.904415 5.932621 8.775178 8.857186 22.280496 22.361083 22.460087 22.490864 22.543864 22.552810 22.611429 22.630801 22.643859 22.657499 22.667303 22.688147 22.759407 41.442476 41.489602 41.514759 41.528791 41.545201 217.670800 217.769193 137.016848 137.016890 29.115928 29.118435 29.117031 29.118251 29.118041 15.958122 15.955290 15.956573 15.959257 15.959237 15.958553 15.954907 15.953717 15.954570 15.954872 15.956960 15.954338 15.956021 21.398205 21.398123 20.479270 20.478991 20.497394 20.497617 20.497640 20.497677 2.509653 2.365920 2.844920 2.518171 2.695858 1.814030 2.512528 2.299400 1.708891 1.653133 1.830486 1.952635 1.802287 1.770182 1.713601 1.524945 1.649212 1.611474 1.699528 1.346110 1.302923 1.538852 1.434756 1.554641 1.576321 1.455473 1.993125 1.696127 1.721961 1.233870 1.492548 1.823705 1.263945 1.445961 1.678459 1.494698 1.695591 2.005484 1.600675 1.557554 1.621220 1.591895 1.554570 1.930026 2.038950 2.387139 1.875244 2.367554 2.118819 2.409281 2.280380 2.381836 1.599919 2.207096 1.759549 2.321187 1.457518 2.265108 1.645976 2.688759 2.730707 1.817857 1.589315 1.703186 1.776824 1.718409 1.315065 1.373185 1.342948 1.367421 1.512813 1.463311 1.368454 1.454996 1.757156 1.696097 1.488277 1.868133 1.699365 1.690042 1.608004 1.492852 1.500565 1.447033 1.705851 1.829232 1.578671 1.162181 1.764918 1.536520 1.580358 1.679804 1.866334 1.544414 1.505808 1.404179 1.580304 1.876495 1.595360 1.413336 1.689192 1.591471 1.858492 1.488391 1.948497 1.727176 2.240921 2.466858 1.561973 1.991875 1.827525 1.967734 2.314000 1.983586 2.071541 1.942069 2.073412 1.940751 1.975356 2.137994 2.168590 2.198081 2.531798 2.756006 1.977637 2.481523 1.909238 2.643507 2.451735 2.157154 2.280921 3.088479 2.553718 2.378978 2.731262 2.599695 2.519025 2.600062 2.509247 3.033495 2.729746 2.389318 2.618103 2.619713 2.764382 2.774990 2.645621 2.777687 2.772480 2.835265 2.724007 2.807520 2.730483 2.763068 2.821203 3.010962 2.988675 2.850180 2.989105 2.911976 2.842927 2.979885 2.994842 2.784869 2.960016 2.921309 3.133172 2.893457 2.969548 2.690076 3.013863 3.180056 2.853383 2.864979 2.870962 2.912474 2.990923 3.116365 2.967316 3.017762 2.890141 2.932628 3.076284 2.945399 2.941957 3.051872 3.121956 4.797103 4.902102 5.046562 5.074482 4.885569 16.518814 16.515311 16.531480 16.574090 16.567158 16.512237 34.840336 34.898977 57.407014 57.405257 57.414829 57.408340 57.410265 57.406982 57.396478 57.396454 57.380843 57.393278 57.389743 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1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74384 1.22401 0.97482 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0.71571 0.72520 0.87394 0.88887 0.92396 0.09883 0.15999 0.21215 1.17422 0.81412 0.72725 0.65271 0.90728 0.95335 0.84177 0.15959 0.23552 0.06744 1.17439 0.81390 0.75451 0.37823 0.89953 0.84617 0.83585 -0.13531 -0.08659 -0.11660 1.17472 0.81398 0.81346 0.24163 0.84315 0.69985 0.86843 0.07806 0.18440 0.09683 1.17449 0.81378 0.74141 0.75201 0.89469 0.79051 0.84582 0.08123 0.11870 0.11099 1.17440 0.81402 0.75389 0.55553 0.90329 0.85264 0.85299 0.09717 0.17014 0.23460 1.17435 0.81403 0.75126 0.51852 0.89068 0.86214 0.87508 0.02118 0.11448 0.19135 1.17437 0.81409 0.75294 0.51714 0.90642 0.86808 0.84510 0.05512 0.17676 0.11443 1.17450 0.81399 0.74983 0.65523 0.75978 0.88948 0.88466 -0.02295 0.09609 0.10297 0.51416 0.22348 0.51621 0.25172 0.50996 0.27408 0.51154 0.24997 0.52064 0.21682 0.51325 0.27084 0.50518 0.19748 0.50176 0.21066 0.50157 0.21447 0.48413 0.16268 0.46269 0.16499 0.47115 0.17513 0.51418 0.23833 0.50706 0.21243 0.51081 0.22974 0.47222 0.14947 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046183 -0.045204 -0.475841 -0.496685 -0.445560 -0.403212 -0.250768 -0.117365 -0.141634 -0.462576 -0.083975 -0.586969 -0.533256 0.635914 0.185476 -0.323622 -0.408655 -0.213060 -0.224444 -0.103584 0.262359 0.232064 0.215958 0.238486 0.262540 0.215910 0.297344 0.287577 0.283959 0.353191 0.372317 0.353725 0.247499 0.280516 0.259450 0.378309 0.00000 -2.50164462e-01 3.02874083e-01 2.31560410e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6359 0.7698 0.0589 1.0002 -148.6558 -127.3140 -130.0137 -0.2302 11.8031 1.7520 -13.3280 8.0138 5.3141 -0.2302 11.8031 1.7520 199.6196 88.3182 -81.7975 39.6807 41.7310 -44.0833 71.3356 33.0325 -65.5895 -21.9305 -9569.9574 -1306.5001 -1929.3548 -1109.4071 465.9752 -972.4693 164.8997 594.4986 225.0641 -1770.2868 -1778.6245 -576.0824 91.1394 217.2533 -317.5504 0 -1799.9674684 5.658E-9 3.144E-5 -9.9090109,5.9580835,3.9509274,-0.1711399,8.7753063,1.30255 C01 [X(C13H16Cl2O5)] -0.2501645 0.3028741 0.023156 @ -0.000006316 -0.000014959 0.000018996 -0.000020797 -0.000014573 0.000008069 0.000072878 0.000070124 0.000004205 -0.000025697 0.000040910 -0.000059085 0.000054181 -0.000073067 -0.000025854 0.000019018 -0.000003091 0.000026311 -0.000049690 -0.000015004 0.000009822 0.000028213 -0.000093377 -0.000000294 -0.000078922 0.000031618 0.000008141 -0.000040102 0.000069802 0.000047524 0.000051715 0.000013081 0.000089700 0.000005674 -0.000000785 -0.000009946 -0.000079470 -0.000040303 -0.000092588 0.000019268 0.000031279 0.000042963 0.000065548 -0.000004144 0.000001642 0.000022626 0.000009519 -0.000041441 -0.000005871 -0.000038604 0.000011771 -0.000010614 -0.000019961 -0.000001747 0.000003732 -0.000015174 -0.000019023 0.000002426 -0.000004446 0.000007900 -0.000027635 -0.000003665 -0.000001943 -0.000008377 0.000013552 0.000007472 0.000012889 -0.000016777 -0.000001879 0.000022176 0.000000400 -0.000010468 -0.000021531 0.000016381 -0.000001334 -0.000012597 0.000002887 -0.000006823 -0.000028891 -0.000007465 0.000001699 0.000022475 0.000025331 0.000005760 0.000016863 -0.000011190 0.000004106 -0.000020659 -0.000010508 0.000001157 0.000000139 0.000027593 -0.000002100 0.000003228 0.000057829 -0.000011591 0.000002955 -0.000000703 -0.000005318 0.000007081 -0.000008653 0.000006921 0.000003247 -0.000005978 -0.000005268 0.000000838 -0.000007881 -0.000007459 307.04209999999983 AuxInfo=1/0/N:17,12,19,10,18,13,14,20,16,8,11,15,9,2,1,3,5,6,7,4/CRV:1.3,3.3,5.3,7.3,8.3,9.3,12.3,19.1/rA:36ClClOOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s5s9;s10;s11;s12;s6s7s13;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s12;s12;s13;s13;s3;s4;s5;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000197449 EM64L-G09RevD.01 30-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C13H16Cl2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.04209999999983 0 1 AuxInfo=1/0/N:17,12,19,10,18,13,14,20,16,8,11,15,9,2,1,3,5,6,7,4/CRV:1.3,3.3,5.3,7.3,8.3,9.3,12.3,19.1/rA:36ClClOOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s5s9;s10;s11;s12;s6s7s13;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s12;s12;s13;s13;s3;s4;s5;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30623.inp" -scrdir="/scratch/" chk=000197449-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000197449 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000298 0.000080 0.073798 0.022838 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.038838e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.4710579692 248 568 248 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 307.04209999999983 AuxInfo=1/0/N:17,12,19,10,18,13,14,20,16,8,11,15,9,2,1,3,5,6,7,4/CRV:1.3,3.3,5.3,7.3,8.3,9.3,12.3,19.1/rA:36ClClOOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s5s9;s10;s11;s12;s6s7s13;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s12;s12;s13;s13;s3;s4;s5;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.536752 0.000000 5.550103 9.148228 0.000000 6.067896 10.587186 2.592526 0.000000 6.778130 10.503478 3.999369 2.665418 0.000000 5.946365 10.800612 6.858783 4.918926 4.861837 0.000000 3.848183 8.548038 5.493149 4.363127 4.306400 2.317179 0.000000 4.764439 8.408964 1.496017 2.471196 3.068070 5.850739 4.291113 0.000000 4.825783 9.220856 2.468238 1.475736 2.449038 4.439512 3.271807 1.559724 0.000000 3.579330 6.892249 2.473111 3.813104 4.263741 6.218801 4.226033 1.539535 2.615417 0.000000 5.454377 9.573748 3.776401 2.393358 1.463160 3.784779 2.892394 2.595215 1.552957 3.490784 0.000000 3.176767 6.185030 3.902567 4.626076 4.369907 5.746050 3.551848 2.618027 3.191962 1.556979 3.435413 0.000000 5.878203 10.420888 4.991179 3.001201 2.465707 2.408948 2.475455 3.956388 2.563424 4.734090 1.545070 4.527548 0.000000 2.816325 4.666203 5.005701 6.048588 5.868073 6.798290 4.494389 3.937976 4.633038 2.540013 4.928401 1.519185 5.910156 0.000000 5.009377 9.753922 5.641591 3.960566 3.802724 1.398189 1.254576 4.528185 3.209742 4.865276 2.547364 4.394167 1.512219 5.537405 0.000000 1.829202 4.090491 5.694174 6.670931 6.872246 6.969130 4.676205 4.786569 5.293168 3.328642 5.748966 2.584055 6.502992 1.416614 5.851653 0.000000 4.112488 4.104400 5.792861 7.069856 6.560229 7.975459 5.710233 4.781935 5.690705 3.470434 5.849062 2.552861 6.950140 1.420581 6.699877 2.408566 0.000000 2.766908 2.786663 6.908483 8.052407 8.233448 8.200808 5.941536 6.098194 6.690489 4.590491 7.139854 3.890644 7.877646 2.487214 7.154079 1.408922 2.819794 0.000000 4.633973 2.796620 6.989686 8.392309 7.969801 9.089960 6.802088 6.092765 7.015048 4.693355 7.222562 3.866661 8.259041 2.483139 7.877880 2.805454 1.411705 2.458696 0.000000 4.078645 1.821240 7.457751 8.800369 8.689875 9.166395 6.876222 6.631654 7.419121 5.128093 7.757971 4.363808 8.641763 2.844978 8.051252 2.411710 2.421642 1.407467 1.407310 0.000000 5.594087 8.726228 2.060326 2.904488 2.627151 6.287765 4.822141 1.104232 2.183912 2.199053 2.643024 2.941888 4.161428 4.270856 4.953677 5.348227 4.846112 6.614713 6.205739 6.953351 0.000000 4.014184 8.855124 2.987863 2.123753 3.407675 4.003211 2.684167 2.201340 1.108256 2.692315 2.202041 3.157197 2.719752 4.430186 2.835664 4.805325 5.667696 6.192016 6.895626 7.092673 3.074121 0.000000 2.920101 6.821740 2.694489 3.968209 4.964130 6.184824 4.206370 2.170712 2.880211 1.110794 4.007017 2.178572 5.013307 2.816541 4.928212 3.112068 3.954435 4.345364 4.992570 5.127976 3.100050 2.559170 0.000000 4.204571 6.600919 2.666366 4.571553 4.922599 7.309673 5.295213 2.151812 3.538981 1.107084 4.385659 2.181765 5.733967 2.702741 5.944338 3.580403 3.233502 4.626963 4.354151 4.921807 2.483724 3.741818 1.787816 0.000000 5.046769 8.747383 4.178110 3.360915 2.059301 4.035729 2.688217 2.765704 2.199556 3.233848 1.100941 2.734757 2.177212 4.160609 2.711033 5.082049 4.984613 6.427560 6.349259 6.944654 2.700906 2.658316 3.886323 4.083697 0.000000 4.230002 6.616771 4.184567 4.803652 3.939065 5.981713 3.951844 2.806595 3.431882 2.183808 3.291668 1.106590 4.514593 2.149009 4.616056 3.446516 2.635998 4.622018 4.038889 4.827502 2.697541 3.699863 3.088370 2.566227 2.423286 0.000000 2.838830 6.665956 4.265619 4.391170 4.199371 4.710876 2.466443 2.923189 2.920167 2.191663 2.998821 1.105494 3.779448 2.165334 3.400054 2.798736 3.370992 4.170685 4.580789 4.873438 3.390483 2.643785 2.484183 3.093571 2.322401 1.787502 0.000000 6.754956 11.022758 5.838302 3.835847 2.587993 2.662590 3.159896 4.757932 3.496314 5.560299 2.172819 5.195911 1.105844 6.557128 2.138818 7.243609 7.469957 8.586474 8.783495 9.257078 4.750014 3.789414 5.962763 6.500938 2.585754 4.984919 4.485052 0.000000 6.389210 11.203598 4.988592 2.617599 2.838534 2.641536 3.192526 4.243967 2.724326 5.203425 2.192846 5.274813 1.106236 6.678880 2.147272 7.193898 7.780565 8.583611 9.091813 9.422391 4.541302 2.849506 5.355210 6.196609 3.093457 5.357058 4.562726 1.772729 0.000000 5.087654 8.757268 0.991764 3.151116 4.827099 7.090679 5.616319 2.045158 2.926985 2.458441 4.376764 3.986244 5.476549 4.880681 5.905519 5.350730 5.748112 6.492867 6.828212 7.132584 2.846161 3.098357 2.286712 2.611034 4.717444 4.495232 4.339901 6.416179 5.453241 0.000000 6.239419 10.553952 1.890504 1.002583 3.297320 5.856000 5.113027 2.346180 1.986599 3.706262 3.169842 4.805473 3.971362 6.142707 4.857918 6.762892 7.102211 8.095096 8.385650 8.801218 2.816849 2.596852 3.817990 4.280330 4.010585 5.027698 4.765385 4.802266 3.615981 2.454317 0.000000 7.129637 11.087456 3.692194 2.059257 0.999767 5.142243 4.776233 3.116526 2.416891 4.518439 1.969530 4.921204 2.767994 6.434790 4.179776 7.367032 7.193956 8.747551 8.599549 9.269540 2.798042 3.414575 5.102102 5.155419 2.838868 4.628871 4.765062 3.031842 2.744283 4.546300 2.640720 0.000000 4.983706 4.963055 5.695900 6.971763 6.146351 8.156969 5.990926 4.655056 5.652058 3.589695 5.661291 2.737017 6.878625 2.169259 6.840026 3.404637 1.096034 3.915800 2.166562 3.413230 4.468730 5.837544 4.328459 3.247867 4.773059 2.379728 3.652994 7.292478 7.733392 5.821818 6.998857 6.819615 0.000000 2.880679 2.926962 7.578847 8.647121 9.030808 8.531898 6.365258 6.852245 7.331264 5.367104 7.851768 4.765427 8.457930 3.471989 7.600680 2.181970 3.912278 1.092512 3.451012 2.184121 7.471779 6.703499 4.936831 5.468691 7.202938 5.583941 4.893440 9.209474 9.105465 7.065246 8.692753 9.501867 5.008283 0.000000 5.727087 2.932386 7.717351 9.210284 8.611303 10.008122 7.748608 6.851942 7.858478 5.529599 7.993477 4.737978 9.087906 3.471915 8.784589 3.898680 2.185453 3.447346 1.093230 2.177791 6.831117 7.833382 5.928415 5.063323 7.087633 4.723894 5.511580 9.541610 9.949215 7.611398 9.175929 9.269045 2.505487 4.352921 0.000000 5.677675 10.510191 7.398568 5.651335 5.696993 0.996396 2.389185 6.369640 5.043542 6.524418 4.508643 5.940773 3.275354 6.809737 1.966967 6.800345 8.013723 7.935906 9.019332 8.962019 6.885549 4.442901 6.386260 7.617746 4.609227 6.279724 4.851693 3.569875 3.562128 7.524467 6.537893 6.019635 8.308928 8.162514 9.964170 0.000000 C13H16Cl2O5 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 0 307.04209999999983 AuxInfo=1/0/N:17,12,19,10,18,13,14,20,16,8,11,15,9,2,1,3,5,6,7,4/CRV:1.3,3.3,5.3,7.3,8.3,9.3,12.3,19.1/rA:36ClClOOOOO1CCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s8;s5s9;s10;s11;s12;s6s7s13;s1s14;s14;s16;s17;s2s18s19;s8;s9;s10;s10;s11;s12;s12;s13;s13;s3;s4;s5;s17;s18;s19;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4613579 0.1209801 0.1086615 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= 12880 NPrTT= 64012 LenC2= 10780 LenP2D= 33540. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 6.61D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 232 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1799.54685914349 -1799.53370565606 0.013153487428 -1799.85244330844 -0.318737652372 -1799.48009709463 0.372346213810 -1799.92820857106 -0.448111476429 -1799.96385079504 -0.035642223988 -1799.96692958790 -0.003078792855 -1799.96713251321 -0.000202925316 -1799.96714467573 -0.000012162510 -1799.96746177023 -0.000317094506 -1799.96746464176 -0.000002871529 -1799.96746396955 0.000000672205 -1799.96746516320 -0.000001193649 -1799.96746521117 -0.000000047969 -1799.96746521487 -0.000000003693 -1799.96746521525 -0.000000000385 -1799.96746521523 0.000000000019 -1799.96746522 17 1.793266149949e+03 -7.875461987775e+03 2.466757314642e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652572 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.54D+02 8.08D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.22D+02 3.32D+00. 108 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 7.03D-01 1.11D-01. 108 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 7.19D-04 2.54D-03. 83 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 1.13D-07 3.08D-05. 9 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 2.54D-11 3.93D-07. 2 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 4.11D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.067 1.487 149.612 -7.673 20.997 136.364 397.998 0.969 248.611 -13.843 65.986 256.023 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3805.800S 2017-10-30T14:09:11.000+01:00 -100.71538 -100.71363 -18.82071 -18.79140 -18.77936 -18.76668 -18.75550 -10.05067 -9.98387 -9.98329 -9.97013 -9.96216 -9.96062 -9.94505 -9.93956 -9.93461 -9.93419 -9.92131 -9.92078 -9.91860 -9.19436 -9.19262 -7.02006 -7.01848 -7.00650 -7.00601 -7.00461 -7.00426 -1.02822 -0.96562 -0.94748 -0.93918 -0.91394 -0.83557 -0.80042 -0.76594 -0.74393 -0.72667 -0.70097 -0.68954 -0.65764 -0.62125 -0.58365 -0.57550 -0.56028 -0.54101 -0.53606 -0.48591 -0.47373 -0.46257 -0.45652 -0.45158 -0.43609 -0.43005 -0.42590 -0.42470 -0.41917 -0.40901 -0.40286 -0.39239 -0.37703 -0.37404 -0.37124 -0.36521 -0.35030 -0.34453 -0.34224 -0.33904 -0.33500 -0.32267 -0.31343 -0.30104 -0.29037 -0.28727 -0.28523 -0.28179 -0.27942 -0.27687 -0.26106 -0.24679 -0.24299 -0.23137 -0.22772 -0.22182 -0.06551 -0.06271 -0.06049 -0.04397 -0.00402 0.00676 0.03011 0.04764 0.06284 0.06748 0.08034 0.09073 0.10207 0.10647 0.11218 0.11828 0.12537 0.13160 0.13426 0.14017 0.14119 0.14728 0.14913 0.15579 0.15712 0.16778 0.17138 0.18527 0.19649 0.19922 0.20520 0.21006 0.22678 0.24431 0.24950 0.25483 0.26342 0.26589 0.27442 0.28582 0.29981 0.30456 0.31354 0.32121 0.32697 0.33296 0.33318 0.34033 0.35002 0.35384 0.36665 0.36819 0.37335 0.38485 0.39095 0.39596 0.39766 0.40534 0.41215 0.41615 0.42685 0.43425 0.43983 0.44651 0.46793 0.47217 0.48289 0.48914 0.50314 0.50675 0.52307 0.53557 0.54435 0.55796 0.58280 0.59217 0.60470 0.61970 0.62847 0.63872 0.64402 0.65375 0.66084 0.68644 0.69501 0.70108 0.71033 0.72069 0.74027 0.74900 0.75882 0.76834 0.77533 0.79466 0.81513 0.81552 0.82406 0.83505 0.85390 0.87188 0.88508 0.88875 0.90084 0.92205 0.92524 0.94217 0.95566 0.97213 0.98480 0.99518 1.00606 1.00850 1.03345 1.04521 1.08387 1.08803 1.09064 1.13419 1.14823 1.16057 1.17062 1.18401 1.19907 1.26562 1.27590 1.29742 1.31997 1.35605 1.39047 1.40768 1.47178 1.57167 1.65358 1.68639 1.74314 1.78760 5.86365 5.88183 5.89285 5.89893 5.90443 5.93265 8.77519 8.85720 22.28050 22.36109 22.46008 22.49086 22.54386 22.55281 22.61143 22.63080 22.64386 22.65750 22.66730 22.68814 22.75941 41.44248 41.48960 41.51476 41.52878 41.54521 217.67080 217.76920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl Cl O O O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046121 -0.045169 -0.475786 -0.496680 -0.445561 -0.403199 -0.250763 -0.117547 -0.141787 -0.462731 -0.083876 -0.586821 -0.533184 0.635926 0.185438 -0.323717 -0.408595 -0.212943 -0.224498 -0.103637 0.262470 0.232131 0.216006 0.238498 0.262521 0.215878 0.297308 0.287558 0.283943 0.353191 0.372331 0.353721 0.247476 0.280474 0.259447 0.378300 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl O O O O O C C C C C C C C C C C C C -0.046121 -0.045169 -0.122595 -0.124349 -0.091841 -0.024900 -0.250763 0.144923 0.090344 -0.008226 0.178645 -0.073636 0.038317 0.635926 0.185438 -0.323717 -0.161119 0.067530 0.034949 -0.103637 0.00000 1.72649201e-01 -3.41172549e-02 3.52086822e-01 2.42066886e+02 1.48718489e+00 1.49611549e+02 -7.67284478e+00 2.09970167e+01 1.36364262e+02 -7.5315 -2.4135 0.0021 0.0026 0.0031 7.7489 20.1767 24.9955 35.5682 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0348 24.9162 35.5321 43.8847 53.5739 63.5955 88.8601 93.0848 136.3460 154.2372 165.3637 166.4939 184.2382 198.3040 255.5370 265.5776 279.2820 297.2951 318.2072 343.4117 351.3114 368.3807 386.6225 413.2204 429.3820 447.1354 474.7245 499.8279 513.9360 535.2706 565.8311 575.3809 591.6448 642.0887 645.7653 658.6033 689.7940 716.7496 728.5122 784.4049 816.3795 831.3993 849.6804 866.9622 875.5193 898.6229 931.8923 950.8646 957.4800 991.4422 1018.1463 1024.8528 1037.7081 1046.6659 1068.0621 1087.8101 1097.6136 1104.4956 1132.3272 1162.5929 1174.0173 1187.7271 1212.0507 1217.5751 1248.1560 1259.8765 1280.2728 1292.9191 1311.1991 1313.6329 1323.0369 1335.4750 1355.9562 1362.6379 1368.2561 1371.3079 1376.9068 1381.9504 1404.2282 1434.9191 1458.1492 1465.2104 1492.3061 1568.6418 1593.4772 1647.4598 2963.9670 2992.1989 2994.6916 3011.3038 3028.2496 3053.6001 3064.4401 3064.9057 3083.3119 3136.3858 3176.0611 3183.2073 3368.9138 3428.7534 3505.6231 3551.0595 9.8331 9.8666 6.9702 9.5591 8.3711 6.8618 6.1148 5.1917 4.3244 4.2819 5.5515 5.9881 8.6466 4.0347 4.0608 3.9328 4.7119 1.2818 6.1806 6.0295 3.6608 10.1218 4.9085 4.7630 3.5195 3.3705 3.4909 1.9338 3.2327 3.8656 3.6607 1.4296 2.5486 3.3804 1.9149 2.5067 5.8195 1.7719 2.2226 1.4025 1.8850 2.4301 2.5452 1.4017 4.4980 3.2905 2.6744 2.0669 1.6994 3.9063 3.1549 4.0210 2.6310 2.9516 2.1778 2.6500 2.4883 2.2363 1.4487 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