Gaussian 09 GINC-KIMIK2035 CBGUSER 000284215 EM64L-G09RevD.01 30-Mar-2018 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 244.22429999999986 0 1 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29502.inp" -scrdir="/scratch/" chk=000284215.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 000284215 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 32 16 16 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 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 2 3 4 5 7 8 12 13 9 10 11 10 19 11 20 17 21 22 23 24 15 25 16 26 15 16 18 27 28 29 30 31 32 33 34 1.4574 1.4574 1.7364 1.7356 1.3976 1.3976 1.3978 1.3978 1.5052 1.4049 1.4049 1.3958 1.0955 1.3958 1.0955 1.5281 1.1101 1.1101 1.0881 1.0881 1.3954 1.0957 1.3953 1.0957 1.4058 1.4058 1.4924 1.0878 1.0878 1.097 1.0961 1.097 1.0987 1.0987 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 7 1 1 12 9 9 10 4 4 10 4 4 11 6 6 6 17 17 21 6 6 7 6 6 8 5 5 15 5 5 16 15 15 16 12 12 14 13 13 14 9 9 9 29 29 30 14 14 14 32 32 33 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 7 8 8 12 13 13 10 11 11 10 19 19 11 20 20 17 21 22 21 22 22 7 23 23 8 24 24 15 25 25 16 26 26 16 18 18 14 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 119.8078 107.9953 107.9915 107.9947 107.9903 103.9492 120.071 120.0679 119.8463 120.0873 120.0875 119.8075 120.2195 120.2184 119.5621 120.2552 120.024 119.7157 120.2551 120.0223 119.7173 110.8035 110.5017 110.5009 109.8873 109.8876 105.1138 120.0341 120.0427 119.9224 120.0341 120.0418 119.9232 120.3076 119.9963 119.6914 120.3074 119.9961 119.6918 119.555 120.2209 120.2161 120.0022 119.9078 120.0874 120.0023 119.909 120.086 111.5005 111.1419 111.5004 107.6014 107.285 107.6016 112.5532 112.5587 110.5284 106.9873 106.9386 106.9384 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 7 7 1 1 13 13 1 1 12 12 10 10 10 11 11 11 9 9 11 11 9 9 10 10 4 4 19 19 4 4 20 20 6 6 6 21 21 21 22 22 22 5 5 25 25 5 5 26 26 16 16 18 18 15 15 18 18 15 15 15 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 7 8 7 8 7 8 12 13 12 13 12 13 10 19 10 19 11 20 11 20 15 25 15 25 16 26 16 26 17 21 22 17 21 22 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 29 30 31 29 30 31 29 30 31 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 32 33 34 32 33 34 -23.8582 154.7387 -154.7816 23.8153 90.6809 -90.7222 -154.6746 23.7957 -23.757 154.7133 90.7836 -90.7461 179.9102 0.7409 1.3102 -177.8591 -179.9101 -0.7402 -1.3101 177.8599 179.9765 0.7626 1.5019 -177.712 -179.9766 -0.7636 -1.502 177.711 -89.9869 32.0569 147.9695 89.9655 -147.9907 -32.0782 179.8571 -0.4757 -0.0956 179.5716 -179.8569 0.4758 0.0958 -179.5715 -0.6085 179.7238 178.5633 -1.1043 0.6082 -179.7241 -178.5642 1.1035 -59.9434 -179.9962 59.951 177.6543 57.6015 -62.4513 62.4582 -57.5946 -177.6475 -0.5845 -179.9967 178.6318 -0.7804 0.5847 179.9965 -178.6307 0.7812 -0.3348 179.0763 -179.3099 0.1012 0.3347 -179.0761 179.3099 -0.1009 -150.9313 -29.9281 89.5719 30.1004 151.1035 -89.3964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 186 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9224 LenP2D= 29338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.05D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00395 0.00697 0.00867 0.01212 0.01222 0.01522 0.01573 0.01782 0.01790 0.02027 0.02039 0.02073 0.02078 0.02088 0.02111 0.02114 0.02114 0.02129 0.02134 0.02135 0.02136 0.02140 0.02867 0.04191 0.05513 0.05565 0.05596 0.07145 0.07305 0.09267 0.10252 0.10544 0.12147 0.12791 0.13345 0.15907 0.15986 0.15988 0.15993 0.15993 0.15999 0.15999 0.15999 0.16000 0.16000 0.16006 0.16008 0.16060 0.16430 0.19196 0.21511 0.21999 0.21999 0.22127 0.22984 0.23020 0.23991 0.24958 0.24967 0.24986 0.24993 0.25573 0.29665 0.31886 0.32121 0.32591 0.32611 0.33352 0.33543 0.33830 0.33889 0.34020 0.34138 0.34145 0.34164 0.34183 0.34187 0.34357 0.35033 0.35043 0.35066 0.35095 0.38394 0.41521 0.41672 0.41817 0.41829 0.45055 0.45146 0.45434 0.45783 0.46069 0.46075 0.46361 0.49129 0.92725 RFO step: Lambda=-6.56753169D-07. 1 2 0.00108426 0.00000050 0.00000044 0.00000035 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3.09818 3.09818 3.58312 3.58242 2.65127 2.65127 2.65074 2.65076 2.87501 2.68399 2.68399 2.66980 2.06941 2.66981 2.06941 2.93470 2.09091 2.09091 2.07186 2.07185 2.66990 2.06942 2.66988 2.06941 2.68432 2.68434 2.86851 2.07133 2.07134 2.08806 2.08826 2.08807 2.08603 2.08601 2.09242 2.15554 1.86095 1.86005 1.86094 1.86004 1.84566 2.06313 2.06311 2.15535 2.06358 2.06360 2.15476 2.10469 2.10469 2.07356 2.05432 2.09937 2.12893 2.05431 2.09936 2.12894 1.95563 1.91851 1.91850 1.90222 1.90224 1.86437 2.11416 2.08501 2.08395 2.11416 2.08500 2.08396 2.05497 2.09969 2.12821 2.05497 2.09969 2.12820 2.07312 2.10482 2.10477 2.11412 2.08379 2.08524 2.11413 2.08379 2.08524 1.93687 1.93250 1.93687 1.88792 1.87983 1.88791 1.94863 1.94865 1.93285 1.88658 1.87176 1.87182 -0.37530 2.70773 -2.70805 0.37497 1.59993 -1.60023 -2.71054 0.37926 -0.37904 2.71076 1.59679 -1.59659 3.11105 0.00507 0.03135 -3.07463 -3.11104 -0.00503 -0.03134 3.07467 3.11370 -0.00097 0.02681 -3.08787 -3.11371 0.00096 -0.02681 3.08785 -1.55849 0.55940 2.60678 1.55921 -2.60608 -0.55870 3.10276 -0.05158 -0.01537 3.11348 -3.10275 0.05157 0.01538 -3.11349 -0.00702 -3.13588 3.09832 -0.03054 0.00700 3.13588 -3.09837 0.03051 -1.04480 3.14155 1.04474 3.11114 1.01431 -1.08250 1.08244 -1.01439 -3.11120 -0.01033 3.13993 3.10387 -0.02905 0.01034 -3.13993 -3.10385 0.02906 -0.00463 3.12828 -3.11331 0.01961 0.00463 -3.12827 3.11331 -0.01960 -2.64291 -0.52874 1.55581 0.53220 2.64637 -1.55227 -0.00005 -0.00005 -0.00008 -0.00008 0.00012 0.00012 0.00012 0.00012 0.00000 0.00006 0.00006 -0.00010 0.00002 -0.00010 0.00002 0.00009 -0.00003 -0.00003 0.00004 0.00004 -0.00010 0.00001 -0.00010 0.00001 0.00005 0.00005 0.00005 0.00005 0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00006 0.00006 -0.00012 0.00006 0.00006 -0.00012 0.00005 0.00005 -0.00009 0.00004 -0.00006 0.00002 0.00004 -0.00006 0.00002 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00006 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00009 0.00005 0.00005 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 -0.00001 -0.00005 -0.00001 0.00003 0.00001 0.00003 -0.00005 -0.00005 -0.00001 0.00006 0.00003 0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00070 -0.00068 0.00042 0.00042 0.00041 0.00041 0.00012 0.00022 0.00022 -0.00009 0.00007 -0.00009 0.00007 0.00012 0.00001 0.00001 0.00018 0.00018 -0.00012 0.00006 -0.00012 0.00006 0.00021 0.00021 0.00018 0.00019 0.00019 0.00024 0.00014 0.00024 0.00016 0.00016 0.00012 -0.00022 -0.00004 0.00006 -0.00004 0.00006 0.00026 0.00024 0.00024 -0.00051 0.00025 0.00024 -0.00050 0.00018 0.00018 -0.00035 0.00020 -0.00027 0.00009 0.00020 -0.00027 0.00009 0.00003 -0.00025 -0.00025 -0.00003 -0.00003 0.00055 0.00021 -0.00002 -0.00019 0.00021 -0.00002 -0.00019 0.00020 -0.00028 0.00009 0.00020 -0.00028 0.00009 -0.00039 0.00020 0.00020 0.00024 -0.00019 -0.00005 0.00024 -0.00019 -0.00005 0.00000 -0.00034 0.00000 0.00015 0.00005 0.00015 -0.00025 -0.00025 -0.00004 0.00041 0.00007 0.00007 0.00014 -0.00047 0.00047 -0.00014 0.00030 -0.00030 0.00024 -0.00006 0.00005 -0.00025 0.00015 -0.00016 0.00053 0.00009 0.00115 0.00070 -0.00053 -0.00008 -0.00115 -0.00070 -0.00012 -0.00026 0.00018 0.00004 0.00012 0.00026 -0.00018 -0.00004 -0.00024 -0.00042 -0.00005 0.00028 0.00009 0.00046 0.00012 -0.00011 -0.00039 -0.00062 -0.00012 0.00010 0.00039 0.00062 -0.00035 -0.00012 0.00010 0.00033 0.00035 0.00012 -0.00010 -0.00033 -0.00003 0.00000 0.00003 0.00028 0.00031 0.00034 -0.00034 -0.00031 -0.00028 -0.00018 -0.00052 -0.00004 -0.00038 0.00018 0.00052 0.00004 0.00038 0.00018 0.00052 -0.00013 0.00021 -0.00018 -0.00052 0.00013 -0.00021 0.00007 0.00026 0.00016 -0.00023 -0.00005 -0.00014 -0.00004 -0.00004 -0.00031 -0.00033 -0.00005 -0.00005 -0.00004 -0.00004 -0.00011 -0.00007 -0.00007 -0.00021 0.00000 -0.00020 0.00000 0.00022 -0.00011 -0.00011 -0.00003 -0.00003 -0.00019 0.00000 -0.00019 0.00000 -0.00009 -0.00009 -0.00003 -0.00004 -0.00004 -0.00019 -0.00008 -0.00019 -0.00018 -0.00018 -0.00010 -0.00020 0.00013 0.00002 0.00013 0.00002 -0.00009 0.00012 0.00012 -0.00022 0.00012 0.00012 -0.00023 0.00008 0.00009 -0.00019 0.00011 -0.00019 0.00010 0.00011 -0.00019 0.00010 0.00008 0.00003 0.00003 -0.00018 -0.00018 0.00021 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00010 0.00011 -0.00015 0.00005 0.00011 -0.00015 0.00005 -0.00015 0.00007 0.00007 0.00008 -0.00009 0.00001 0.00008 -0.00009 0.00001 -0.00009 0.00001 -0.00009 0.00008 0.00002 0.00008 -0.00010 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-0.00002 -0.00002 0.00002 -0.00042 0.00008 0.00008 0.00009 0.00008 0.00017 0.00036 0.00036 -0.00073 0.00036 0.00036 -0.00073 0.00026 0.00027 -0.00055 0.00031 -0.00047 0.00019 0.00031 -0.00047 0.00019 0.00011 -0.00022 -0.00022 -0.00021 -0.00021 0.00076 0.00032 -0.00002 -0.00029 0.00032 -0.00002 -0.00029 0.00031 -0.00043 0.00013 0.00031 -0.00043 0.00014 -0.00054 0.00027 0.00027 0.00032 -0.00027 -0.00005 0.00032 -0.00027 -0.00005 -0.00009 -0.00033 -0.00009 0.00024 0.00007 0.00024 -0.00034 -0.00034 -0.00013 0.00057 0.00015 0.00015 -0.00015 -0.00025 0.00025 0.00016 0.00005 -0.00005 0.00029 0.00010 -0.00012 -0.00031 0.00009 -0.00011 0.00080 -0.00005 0.00086 0.00001 -0.00080 0.00006 -0.00086 -0.00001 0.00018 -0.00026 0.00035 -0.00009 -0.00018 0.00026 -0.00035 0.00009 0.00046 0.00012 0.00079 -0.00032 -0.00066 0.00001 -0.00087 -0.00045 -0.00011 0.00030 0.00087 0.00045 0.00011 -0.00030 -0.00036 -0.00078 0.00050 0.00008 0.00036 0.00078 -0.00050 -0.00008 0.00002 0.00000 -0.00002 0.00036 0.00034 0.00032 -0.00032 -0.00034 -0.00036 -0.00026 -0.00042 0.00018 0.00002 0.00026 0.00042 -0.00018 -0.00002 0.00016 0.00033 0.00012 0.00028 -0.00016 -0.00033 -0.00012 -0.00028 -0.00006 0.00019 0.00007 -0.00009 0.00016 0.00004 3.09810 3.09810 3.58211 3.58140 2.65164 2.65164 2.65111 2.65113 2.87502 2.68414 2.68414 2.66951 2.06948 2.66951 2.06948 2.93503 2.09080 2.09080 2.07200 2.07200 2.66960 2.06947 2.66958 2.06947 2.68443 2.68445 2.86866 2.07149 2.07149 2.08811 2.08833 2.08811 2.08601 2.08598 2.09244 2.15512 1.86104 1.86014 1.86103 1.86012 1.84583 2.06349 2.06347 2.15462 2.06394 2.06396 2.15403 2.10495 2.10496 2.07302 2.05462 2.09890 2.12912 2.05462 2.09890 2.12913 1.95574 1.91829 1.91829 1.90201 1.90203 1.86513 2.11448 2.08498 2.08366 2.11448 2.08498 2.08366 2.05528 2.09925 2.12834 2.05528 2.09926 2.12833 2.07258 2.10509 2.10504 2.11444 2.08351 2.08520 2.11445 2.08352 2.08519 1.93678 1.93217 1.93677 1.88815 1.87989 1.88815 1.94829 1.94830 1.93272 1.88715 1.87191 1.87197 -0.37545 2.70748 -2.70780 0.37513 1.59998 -1.60028 -2.71024 0.37936 -0.37915 2.71045 1.59688 -1.59670 3.11185 0.00501 0.03221 -3.07462 -3.11184 -0.00497 -0.03220 3.07467 3.11388 -0.00123 0.02716 -3.08796 -3.11389 0.00122 -0.02716 3.08794 -1.55803 0.55952 2.60757 1.55889 -2.60673 -0.55868 3.10190 -0.05203 -0.01548 3.11378 -3.10188 0.05202 0.01549 -3.11379 -0.00738 -3.13665 3.09882 -0.03046 0.00736 3.13665 -3.09887 0.03042 -1.04478 3.14156 1.04472 3.11150 1.01466 -1.08218 1.08212 -1.01472 -3.11156 -0.01059 3.13951 3.10406 -0.02903 0.01060 -3.13951 -3.10404 0.02904 -0.00447 3.12861 -3.11319 0.01989 0.00447 -3.12860 3.11319 -0.01988 -2.64297 -0.52855 1.55588 0.53211 2.64653 -1.55223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000041 0.004485 0.001084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.048548e-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 1 1 1 1 4 4 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 13 13 14 14 14 15 16 17 17 17 18 18 18 2 3 4 5 7 8 12 13 9 10 11 10 19 11 20 17 21 22 23 24 15 25 16 26 15 16 18 27 28 29 30 31 32 33 34 1.6395 1.6395 1.8961 1.8957 1.403 1.403 1.4027 1.4027 1.5214 1.4203 1.4203 1.4128 1.0951 1.4128 1.0951 1.553 1.1065 1.1065 1.0964 1.0964 1.4129 1.0951 1.4128 1.0951 1.4205 1.4205 1.5179 1.0961 1.0961 1.105 1.1051 1.105 1.1039 1.1039 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 2 2 2 3 3 4 1 1 7 1 1 12 9 9 10 4 4 10 4 4 11 6 6 6 17 17 21 6 6 7 6 6 8 5 5 15 5 5 16 15 15 16 12 12 14 13 13 14 9 9 9 29 29 30 14 14 14 32 32 33 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 7 8 8 12 13 13 10 11 11 10 19 19 11 20 20 17 21 22 21 22 22 7 23 23 8 24 24 15 25 25 16 26 26 16 18 18 14 27 27 14 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.5031 106.6248 106.5733 106.624 106.5724 105.7485 118.2086 118.2075 123.4924 118.2343 118.2355 123.4587 120.5898 120.5899 118.8064 117.7036 120.2849 121.9788 117.7033 120.2845 121.9794 112.0491 109.9225 109.922 108.9892 108.9903 106.8207 121.1322 119.4621 119.4017 121.1325 119.4617 119.4019 117.741 120.3031 121.9372 117.7409 120.3035 121.9368 118.7809 120.5974 120.5945 121.1303 119.3922 119.4757 121.1305 119.3923 119.4754 110.9747 110.7239 110.9743 108.1696 107.7062 108.1694 111.6484 111.6491 110.7443 108.0932 107.2441 107.2471 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 3 3 5 5 2 2 3 3 4 4 1 1 8 8 1 1 7 7 1 1 13 13 1 1 12 12 10 10 10 11 11 11 9 9 11 11 9 9 10 10 4 4 19 19 4 4 20 20 6 6 6 21 21 21 22 22 22 5 5 25 25 5 5 26 26 16 16 18 18 15 15 18 18 15 15 15 16 16 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 11 11 11 11 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 7 8 7 8 7 8 12 13 12 13 12 13 10 19 10 19 11 20 11 20 15 25 15 25 16 26 16 26 17 21 22 17 21 22 7 23 7 23 8 24 8 24 6 23 6 23 6 24 6 24 29 30 31 29 30 31 29 30 31 14 27 14 27 14 28 14 28 12 27 12 27 13 28 13 28 32 33 34 32 33 -21.5029 155.1414 -155.1598 21.4844 91.6693 -91.6864 -155.3024 21.73 -21.7172 155.3152 91.4896 -91.478 178.2499 0.2903 1.7961 -176.1634 -178.2495 -0.288 -1.7957 176.1658 178.4019 -0.0558 1.5359 -176.9219 -178.4022 0.0549 -1.5362 176.9209 -89.295 32.0513 149.3576 89.3364 -149.3173 -32.0109 177.7751 -2.9552 -0.8804 178.3893 -177.7746 2.9546 0.8809 -178.3899 -0.4023 -179.6724 177.5205 -1.7496 0.4013 179.6725 -177.5234 1.7478 -59.8628 179.9978 59.8591 178.2553 58.1159 -62.0228 62.0192 -58.1201 -178.2589 -0.5921 179.9047 177.8389 -1.6643 0.5926 -179.9048 -177.8377 1.6649 -0.2656 179.2373 -178.3795 1.1233 0.2653 -179.2369 178.3793 -1.1229 -151.4277 -30.2945 89.1411 30.4927 151.6259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.22429999999986 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.457361 0.000000 1.457369 2.521782 0.000000 1.736374 2.588909 2.588905 0.000000 1.735606 2.588198 2.588186 2.735009 0.000000 4.539592 5.176917 5.176874 2.803237 5.241672 0.000000 2.720363 2.941429 3.840809 1.397630 3.535545 2.425897 0.000000 2.720334 3.840660 2.941189 1.397645 3.535932 2.425896 2.418902 0.000000 6.044756 6.639915 6.639859 4.308390 6.682957 1.505175 3.805396 3.805384 0.000000 4.020203 4.319383 4.977888 2.422323 4.736694 1.404856 1.395842 2.796646 2.523438 0.000000 4.020173 4.977785 4.319183 2.422324 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S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74087 1.22761 0.97469 1.00599 1.13809 0.45313 1.80056 1.80003 1.80053 0.20799 0.20821 0.20675 0.76418 0.74890 0.76446 0.47943 0.44585 0.19191 1.13252 0.85909 0.95329 1.02752 1.25227 1.15227 1.00973 0.45331 0.41451 0.31382 1.13252 0.85909 0.95329 1.02752 1.25232 1.15208 1.00988 0.45338 0.41438 0.31393 1.17422 0.81385 0.73947 0.54596 0.86131 0.86239 0.95247 0.01313 0.14140 0.03705 1.17422 0.81386 0.74022 0.53811 0.85886 0.86555 0.95217 0.10568 0.05199 0.03513 1.17443 0.81394 0.76373 0.37774 0.87156 0.78328 0.92524 -0.07827 0.10421 -0.26581 1.17437 0.81398 0.75388 0.53433 0.88347 0.79431 0.94293 0.04980 0.14298 0.14212 1.17437 0.81398 0.75388 0.53437 0.88337 0.79435 0.94298 0.04932 0.14318 0.14244 1.17423 0.81422 0.72211 0.67845 0.88271 0.87001 0.93588 0.14274 0.07698 0.24206 1.17435 0.81401 0.75195 0.54306 0.88574 0.80796 0.93794 0.13057 0.20798 0.14634 1.17435 0.81401 0.75195 0.54305 0.88579 0.80794 0.93790 0.13092 0.20781 0.14611 1.17437 0.81399 0.75489 0.52963 0.83730 0.83958 0.94307 0.10318 0.08604 0.14478 1.17437 0.81399 0.75488 0.52961 0.83726 0.83954 0.94316 0.10291 0.08581 0.14529 1.17442 0.81401 0.76451 0.36627 0.82496 0.82879 0.92753 0.05028 0.01812 -0.24957 1.17436 0.81403 0.75259 0.53913 0.84664 0.84716 0.93659 0.15927 0.17390 0.13900 1.17436 0.81403 0.75258 0.53915 0.84667 0.84720 0.93654 0.15932 0.17398 0.13853 1.17423 0.81437 0.72846 0.66855 0.92938 0.85878 0.92976 0.22705 0.11519 0.23626 1.17415 0.81431 0.72442 0.72520 0.90795 0.90384 0.94113 0.18602 0.18561 0.25420 0.51011 0.22164 0.51010 0.22160 0.51208 0.27265 0.51208 0.27265 0.51829 0.23247 0.51829 0.23247 0.50994 0.22100 0.50994 0.22103 0.51830 0.23425 0.51830 0.23426 0.51375 0.25947 0.51462 0.25976 0.51375 0.25948 0.51173 0.25775 0.51174 0.25774 0.50759 0.24779 0.8190 -7.1463 0.0024 7.1931 -90.8731 -131.8360 -106.9281 6.3578 -0.0167 0.0113 19.0060 -21.9570 2.9510 6.3578 -0.0167 0.0113 -0.8416 -83.0129 0.0167 0.3147 -62.2129 0.0377 1.1545 -27.0362 0.0032 0.0351 -5202.4604 -1888.9049 -683.8761 90.9440 2.0920 95.8716 0.1496 2.0017 0.2086 -1177.1788 -981.9132 -461.7887 0.0978 0.6612 41.1712 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 0 244.22429999999986 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639484 0.000000 1.639487 2.888458 0.000000 1.896105 2.839348 2.839336 0.000000 1.895733 2.838095 2.838082 3.023282 0.000000 4.695102 5.388143 5.388121 2.799505 5.547493 0.000000 2.842266 3.090814 4.085629 1.402991 3.799653 2.467422 0.000000 2.842248 4.085562 3.090695 1.402989 3.799814 2.467425 2.471674 0.000000 6.216146 6.860627 6.860599 4.320234 6.992871 1.521388 3.859830 3.859834 0.000000 4.156073 4.479290 5.208309 2.409850 5.022266 1.420308 1.412800 2.835411 2.555610 0.000000 4.156060 5.208264 4.479198 2.409846 5.022390 1.420307 2.835405 1.412801 2.555611 2.445117 0.000000 2.842075 4.085047 3.090422 3.797905 1.402711 6.111073 4.806245 4.122458 7.490009 5.873386 5.334508 0.000000 2.842100 3.090525 4.085100 3.797808 1.402721 6.110913 4.122129 4.806313 7.489836 5.334193 5.873391 2.470799 0.000000 4.695548 5.387620 5.387589 5.547308 2.800293 7.585869 6.113411 6.113661 8.841235 7.122411 7.122630 2.467594 2.467595 0.000000 4.156137 5.208149 4.479063 5.019958 2.410130 7.118923 5.873155 5.334141 8.406822 6.868024 6.418243 1.412853 2.835047 1.420479 0.000000 4.156143 4.479138 5.208168 5.019873 2.410127 7.118774 5.333788 5.873277 8.406657 6.417896 6.868085 2.835045 1.412839 1.420491 2.445100 0.000000 6.925933 7.662749 7.662827 5.081104 7.317929 2.549561 4.625369 4.625648 1.552976 3.393556 3.393932 7.692629 7.692331 8.721710 8.386431 8.386149 0.000000 6.212928 6.848718 6.848703 7.011122 4.318049 8.880995 7.516711 7.516994 10.046609 8.445617 8.445874 3.856948 3.856921 1.517948 2.552835 2.552808 9.758846 0.000000 2.942294 2.619185 4.403391 2.171910 3.813634 3.469059 1.095083 3.452678 4.752518 2.198624 3.929442 5.030975 3.819936 6.057395 6.024139 5.067821 5.461719 7.440336 0.000000 2.942259 4.403266 2.618972 2.171906 3.813892 3.469068 3.452678 1.095084 4.752528 3.929450 2.198634 3.820398 5.031164 6.057804 5.068331 6.024412 5.462127 7.440802 4.337861 0.000000 6.683974 7.087193 7.440399 4.822468 7.569229 2.164736 4.092786 4.598010 1.106462 2.700303 3.411044 8.217514 7.945772 9.490935 9.157024 8.916518 2.180420 10.712755 4.814812 5.557741 0.000000 6.683950 7.440470 7.087125 4.822446 7.569121 2.164728 4.598091 4.092658 1.106460 3.411171 2.700120 7.945773 8.217259 9.490744 8.916474 9.156728 2.180432 10.712542 5.557864 4.814646 1.776810 0.000000 5.014305 5.065688 6.181496 3.406657 5.812090 2.179708 2.172306 3.931662 2.757339 1.096379 3.438851 6.758289 5.910782 7.770739 7.672721 6.945863 3.472627 9.033823 2.531306 5.025425 2.494624 3.734047 0.000000 5.014290 6.181423 5.065562 3.406655 5.812281 2.179702 3.931656 2.172309 2.757334 3.438848 1.096378 5.911201 6.758373 7.771093 6.946351 7.672893 3.473269 9.034247 5.025416 2.531321 3.733821 2.494288 4.344838 0.000000 2.942730 4.404949 2.621494 3.808322 2.171856 6.048859 5.027051 3.814371 7.412909 6.018832 5.061597 1.095087 3.452327 3.469052 2.198243 3.929388 7.712461 4.748801 5.416720 3.244003 8.205903 7.721829 6.999653 5.490705 0.000000 2.942776 2.621678 4.405054 3.808164 2.171869 6.048589 3.813973 5.027013 7.412617 5.061192 6.018716 3.452328 1.095087 3.469051 3.929389 2.198226 7.711955 4.748759 3.243465 5.416793 7.721711 8.205590 5.490196 6.999598 4.338414 0.000000 5.013939 6.181920 5.066072 5.806535 3.406466 7.761501 6.754451 5.906419 8.985957 7.667881 6.940823 2.172023 3.931113 2.179781 1.096103 3.438862 8.894018 2.755173 7.002070 5.494101 9.813336 9.411566 8.516150 7.324697 2.530371 5.025314 0.000000 5.013956 5.066184 6.181967 5.806414 3.406468 7.761269 5.906004 6.754527 8.985693 6.940385 7.667879 3.931114 2.172014 2.179792 3.438861 1.096106 8.893556 2.755121 5.493522 7.002303 9.411543 9.812959 7.324092 8.516257 5.025316 2.530355 4.345148 0.000000 6.794612 7.737535 7.397074 5.028664 7.026033 2.817900 4.853250 4.375702 2.204800 3.826479 3.206563 7.206897 7.506231 8.266299 7.831294 8.104772 1.104956 9.250174 5.771246 5.056905 3.105858 2.544722 4.157449 3.088205 7.161692 7.682655 8.228606 8.686480 0.000000 8.008906 8.712382 8.712456 6.148300 8.421988 3.506785 5.648995 5.649238 2.201694 4.348697 4.349009 8.777459 8.777162 9.767073 9.442959 9.442674 1.105062 10.755563 6.450650 6.451019 2.515785 2.515828 4.271436 4.271989 8.777007 8.776502 9.916575 9.916104 1.789863 0.000000 6.794571 7.396888 7.737586 5.028624 7.026083 2.817865 4.375261 4.853571 2.204795 3.205981 3.826897 7.506643 7.206625 8.266456 8.105220 7.831097 1.104957 9.250362 5.056263 5.771725 2.544725 3.105864 3.087179 4.158150 7.683263 7.161139 8.687141 8.228207 1.784521 1.789861 0.000000 6.710228 7.194290 7.544165 7.365803 4.841130 9.061129 7.679122 7.961555 10.153341 8.536558 8.788796 4.618578 4.113340 2.181520 3.429892 2.720006 9.767820 1.103879 7.523050 8.021751 10.754357 10.900618 9.006290 9.427548 5.584739 4.841789 3.753176 2.515554 9.325071 10.728643 9.152861 0.000000 6.710195 7.544221 7.193583 7.366579 4.841128 9.062714 7.962517 7.680143 10.155223 8.790158 8.537996 4.112844 4.619004 2.181521 2.719257 3.430479 9.770161 1.103868 8.022507 7.523825 10.902787 10.755797 9.428986 9.007850 4.841029 5.585340 2.514120 3.754119 9.154937 10.731099 9.327873 1.787160 0.000000 6.662748 7.190660 7.191430 7.690477 4.810789 9.749822 8.243442 8.244281 10.976659 9.268776 9.269522 4.342638 4.341564 2.172750 3.076168 3.074684 10.767279 1.107261 8.095967 8.097434 11.627567 11.627664 9.869155 9.870398 5.184400 5.182815 3.180765 3.178203 10.270290 11.782527 10.270118 1.780240 1.780264 0.000000 0.5773906 0.2015460 0.1758639 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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 9078 LenP2D= 28625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 206 206 206 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1127.83280846753 -1127.81037888583 0.022429581709 -1128.26418318799 -0.453804302160 -1128.26421660133 -0.000033413346 -1128.39926199153 -0.135045390200 -1128.43414959778 -0.034887606247 -1128.43643327289 -0.002283675110 -1128.43650529716 -0.000072024275 -1128.43650869103 -0.000003393868 -1128.43653826504 -0.000029574008 -1128.43653861990 -0.000000354864 -1128.43653856343 0.000000056477 -1128.43653874946 -0.000000186031 -1128.43653876754 -0.000000018087 -1128.43653876795 -0.000000000405 -1128.43653876803 -0.000000000081 -1128.43653876803 0.000000000004 -1128.43653876800 0.000000000021 -1128.43653877 18 1.125614285537e+03 -5.473965256668e+03 1.805673094267e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22231731e-01 -2.81156706e+00 9.50092740e-04 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 16 8 8 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 1 0.012730584 -0.094125949 0.000036669 -0.011571432 0.087375732 -0.156453080 -0.011267472 0.087508351 0.156384210 0.050833072 -0.030822220 -0.000022798 -0.041836557 -0.043061129 0.000061511 0.011917369 -0.000748789 -0.000009785 -0.008121281 0.003128182 -0.015622980 -0.008095929 0.003160117 0.015633765 0.011146057 0.006376367 -0.000018059 -0.000072628 -0.000151059 -0.000181163 -0.000060864 -0.000154635 0.000174950 0.006658378 0.006451299 0.015450867 0.006634507 0.006429322 -0.015463758 -0.003033462 -0.006203892 0.000008491 -0.000541604 0.000292626 -0.000446306 -0.000541248 0.000292652 0.000450531 0.001890225 -0.008704965 0.000006703 -0.009540739 -0.009057796 0.000016361 -0.001340299 0.001577919 0.000443345 -0.001341309 0.001574860 -0.000449044 -0.002485873 -0.001320646 0.000145969 -0.002487775 -0.001321360 -0.000137135 0.002782230 -0.000720956 -0.004252450 0.002791268 -0.000713958 0.004247670 0.001083540 0.001611465 -0.000518682 0.001083711 0.001613461 0.000511052 -0.001840108 -0.002190808 0.004203243 -0.001845703 -0.002195949 -0.004200390 -0.002939045 -0.000775688 0.004481749 0.005365827 -0.003249770 -0.000003527 -0.002950693 -0.000784164 -0.004474001 0.000494560 -0.001033102 -0.003739108 0.000498963 -0.001015781 0.003741538 -0.003996270 0.000960262 -0.000006355 0.156453080 0.028496239 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1128.50968636011 -1128.50970274341 -0.000016383299 -1128.50969353728 0.000009206135 -1128.50971077324 -0.000017235961 -1128.50971107494 -0.000000301706 -1128.50971108354 -0.000000008597 -1128.50971108492 -0.000000001381 -1128.50971108504 -0.000000000120 -1128.50971108511 -0.000000000068 -1128.50971108513 -0.000000000019 -1128.50971109 10 1.123697652611e+03 -5.365355604515e+03 1.752885000315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74101 1.22740 0.97774 1.00500 1.12161 0.65837 1.79804 1.79729 1.79644 0.20940 0.20931 0.20772 0.71088 0.70046 0.70785 0.50771 0.49208 0.26506 1.13286 0.85892 0.97787 1.01605 1.25395 1.14035 0.86772 0.50418 0.46099 0.32700 1.13286 0.85892 0.97787 1.01604 1.25402 1.13997 0.86803 0.50423 0.46077 0.32718 1.17446 0.81388 0.74528 0.58138 0.79516 0.82365 0.94700 0.04375 0.17039 -0.02385 1.17446 0.81389 0.74594 0.57389 0.80971 0.80986 0.94689 0.11920 0.09700 -0.02601 1.17446 0.81399 0.76213 0.39381 0.86867 0.77958 0.91369 -0.07638 0.11393 -0.25001 1.17439 0.81403 0.75472 0.54384 0.88167 0.79072 0.94073 0.05104 0.16260 0.13413 1.17439 0.81403 0.75473 0.54384 0.88156 0.79077 0.94078 0.05061 0.16278 0.13438 1.17426 0.81423 0.72199 0.68492 0.87659 0.86076 0.93793 0.14398 0.08108 0.23762 1.17440 0.81403 0.75253 0.55612 0.87923 0.79722 0.93286 0.12331 0.21314 0.14405 1.17440 0.81403 0.75254 0.55612 0.87928 0.79721 0.93281 0.12367 0.21299 0.14388 1.17439 0.81404 0.75561 0.53936 0.83969 0.83177 0.94106 0.10347 0.10780 0.13625 1.17439 0.81404 0.75560 0.53936 0.83963 0.83171 0.94119 0.10315 0.10758 0.13683 1.17446 0.81405 0.76240 0.38817 0.82896 0.81537 0.91588 0.03707 0.04140 -0.22779 1.17440 0.81406 0.75320 0.55142 0.84362 0.83277 0.93191 0.15418 0.17512 0.13620 1.17440 0.81406 0.75319 0.55144 0.84366 0.83281 0.93186 0.15427 0.17520 0.13568 1.17427 0.81439 0.72726 0.67936 0.92421 0.84739 0.92508 0.22433 0.11722 0.23522 1.17419 0.81433 0.72351 0.73272 0.89680 0.89931 0.93804 0.18181 0.19005 0.24981 0.50735 0.21426 0.50735 0.21425 0.51314 0.27177 0.51314 0.27177 0.51460 0.24192 0.51460 0.24192 0.50731 0.21407 0.50731 0.21408 0.51463 0.24352 0.51463 0.24353 0.51054 0.26594 0.51092 0.26671 0.51054 0.26594 0.50946 0.26180 0.50948 0.26180 0.50559 0.25060 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 S O O 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 H 0.866641 -0.539881 -0.539891 -0.071100 -0.064826 0.506125 -0.247868 -0.247874 -0.533365 -0.386882 -0.386928 -0.243445 -0.243490 0.450035 -0.366883 -0.366564 -0.668720 -0.800585 0.278388 0.278407 0.215094 0.215091 0.243478 0.243478 0.278617 0.278602 0.241843 0.241835 0.223524 0.222368 0.223521 0.228735 0.228715 0.243806 0.00000 3.32619337e-01 -2.84684313e+00 1.30015807e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8454 -7.2360 0.0033 7.2852 -87.9413 -133.0635 -107.6750 6.7773 -0.0206 0.0121 21.6187 -23.5036 1.8849 6.7773 -0.0206 0.0121 -1.3855 -81.6310 0.0422 1.0066 -68.8788 0.0413 2.3099 -28.4063 0.0077 0.0378 -5745.6729 -1896.6400 -730.4242 89.7708 2.3042 80.5333 0.1947 2.2421 0.2745 -1286.2031 -1086.2096 -475.0197 0.1098 0.7627 40.7218 0 -1128.5097111 5.004E-9 1.019E-4 16.0729432,-17.4743393,1.4013961,5.0387626,-0.0153188,0.0089739 C01 [X(C15H16O2S1)] 0.3326193 -2.8468431 0.0013002 @ 0.000002890 -0.000139345 0.000000453 -0.000002202 0.000010635 0.000057948 -0.000002307 0.000010523 -0.000058793 -0.000362080 0.000134336 0.000000813 0.000303226 0.000232533 0.000000002 0.000199010 -0.000060699 0.000000866 0.000285394 -0.000079539 -0.000096691 0.000284913 -0.000078982 0.000095752 0.000110688 0.000124958 -0.000000230 -0.000189980 0.000091040 0.000068198 -0.000189018 0.000091504 -0.000068672 -0.000234877 -0.000163937 0.000092011 -0.000235691 -0.000164418 -0.000091955 -0.000102993 -0.000099488 0.000000508 0.000156142 0.000128724 -0.000078044 0.000156050 0.000129707 0.000077349 -0.000008012 -0.000137514 -0.000000061 -0.000097480 -0.000130274 0.000000585 -0.000043898 0.000012311 0.000002460 -0.000043963 0.000012419 -0.000002507 -0.000059119 -0.000026422 -0.000014990 -0.000059445 -0.000026856 0.000015333 0.000001206 -0.000010703 -0.000046316 0.000001253 -0.000010455 0.000046286 0.000029985 0.000017350 -0.000005334 0.000030169 0.000017317 0.000005229 0.000000723 -0.000019471 0.000046017 0.000000668 -0.000019685 -0.000046018 -0.000013110 0.000018588 0.000011815 0.000036136 0.000031245 0.000000047 -0.000013068 0.000018442 -0.000011660 0.000027108 0.000035629 -0.000019284 0.000026844 0.000036269 0.000019403 0.000004838 0.000014257 -0.000000520 244.22429999999986 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000284215 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H16O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.22429999999986 0 1 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30066.inp" -scrdir="/scratch/" chk=000284215-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 000284215 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 32 16 16 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 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000381 0.000104 0.015279 0.004812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.207858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1360.2631916915 220 508 220 69 69 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 34 34 34 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 0 244.22429999999986 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.639484 0.000000 1.639488 2.888459 0.000000 1.896105 2.839349 2.839337 0.000000 1.895733 2.838096 2.838082 3.023282 0.000000 4.695101 5.388144 5.388121 2.799504 5.547493 0.000000 2.842265 3.090814 4.085629 1.402990 3.799653 2.467422 0.000000 2.842248 4.085563 3.090696 1.402989 3.799815 2.467425 2.471674 0.000000 6.216146 6.860627 6.860599 4.320234 6.992871 1.521387 3.859831 3.859834 0.000000 4.156072 4.479291 5.208309 2.409849 5.022266 1.420308 1.412800 2.835411 2.555610 0.000000 4.156060 5.208265 4.479198 2.409847 5.022390 1.420306 2.835406 1.412801 2.555611 2.445118 0.000000 2.842074 4.085047 3.090421 3.797905 1.402710 6.111072 4.806244 4.122458 7.490009 5.873385 5.334508 0.000000 2.842100 3.090526 4.085101 3.797808 1.402721 6.110912 4.122129 4.806313 7.489836 5.334193 5.873391 2.470800 0.000000 4.695548 5.387619 5.387589 5.547307 2.800292 7.585868 6.113410 6.113661 8.841234 7.122411 7.122630 2.467594 2.467595 0.000000 4.156137 5.208149 4.479064 5.019959 2.410130 7.118922 5.873155 5.334142 8.406822 6.868024 6.418244 1.412853 2.835047 1.420478 0.000000 4.156143 4.479139 5.208169 5.019874 2.410127 7.118774 5.333788 5.873278 8.406657 6.417896 6.868086 2.835045 1.412840 1.420491 2.445100 0.000000 6.925934 7.662750 7.662828 5.081104 7.317930 2.549561 4.625370 4.625648 1.552976 3.393556 3.393932 7.692629 7.692331 8.721710 8.386432 8.386150 0.000000 6.212928 6.848719 6.848703 7.011122 4.318049 8.880995 7.516711 7.516995 10.046609 8.445617 8.445874 3.856949 3.856921 1.517949 2.552834 2.552808 9.758847 0.000000 2.942293 2.619185 4.403392 2.171909 3.813634 3.469059 1.095082 3.452678 4.752518 2.198624 3.929443 5.030974 3.819936 6.057394 6.024140 5.067822 5.461719 7.440336 0.000000 2.942260 4.403267 2.618973 2.171906 3.813892 3.469067 3.452678 1.095084 4.752528 3.929451 2.198633 3.820399 5.031165 6.057804 5.068331 6.024413 5.462127 7.440802 4.337861 0.000000 6.683974 7.087194 7.440400 4.822468 7.569230 2.164737 4.092787 4.598010 1.106463 2.700304 3.411044 8.217514 7.945772 9.490935 9.157025 8.916518 2.180421 10.712756 4.814813 5.557742 0.000000 6.683949 7.440470 7.087125 4.822446 7.569121 2.164728 4.598091 4.092657 1.106460 3.411171 2.700120 7.945773 8.217258 9.490743 8.916474 9.156728 2.180433 10.712542 5.557864 4.814645 1.776811 0.000000 5.014304 5.065688 6.181496 3.406656 5.812090 2.179707 2.172305 3.931661 2.757340 1.096378 3.438851 6.758288 5.910781 7.770738 7.672721 6.945863 3.472627 9.033823 2.531305 5.025424 2.494625 3.734047 0.000000 5.014290 6.181423 5.065562 3.406655 5.812282 2.179701 3.931656 2.172309 2.757333 3.438848 1.096377 5.911201 6.758373 7.771093 6.946351 7.672893 3.473269 9.034247 5.025416 2.531321 3.733821 2.494287 4.344837 0.000000 2.942731 4.404949 2.621494 3.808323 2.171856 6.048859 5.027052 3.814372 7.412909 6.018833 5.061597 1.095087 3.452328 3.469051 2.198243 3.929388 7.712462 4.748801 5.416720 3.244004 8.205904 7.721829 6.999653 5.490706 0.000000 2.942776 2.621678 4.405055 3.808164 2.171870 6.048590 3.813974 5.027014 7.412617 5.061192 6.018717 3.452328 1.095087 3.469050 3.929389 2.198226 7.711956 4.748760 3.243466 5.416794 7.721712 8.205591 5.490196 6.999598 4.338415 0.000000 5.013940 6.181921 5.066072 5.806535 3.406465 7.761500 6.754451 5.906420 8.985956 7.667881 6.940823 2.172023 3.931114 2.179782 1.096103 3.438863 8.894018 2.755174 7.002070 5.494101 9.813337 9.411566 8.516149 7.324697 2.530371 5.025315 0.000000 5.013956 5.066184 6.181968 5.806414 3.406468 7.761269 5.906004 6.754528 8.985693 6.940385 7.667879 3.931114 2.172014 2.179792 3.438860 1.096105 8.893556 2.755121 5.493522 7.002304 9.411544 9.812959 7.324092 8.516257 5.025316 2.530355 4.345149 0.000000 6.794612 7.737535 7.397074 5.028664 7.026034 2.817899 4.853250 4.375702 2.204799 3.826480 3.206563 7.206897 7.506232 8.266299 7.831295 8.104772 1.104956 9.250175 5.771246 5.056905 3.105858 2.544722 4.157449 3.088205 7.161693 7.682656 8.228606 8.686481 0.000000 8.008905 8.712382 8.712456 6.148299 8.421988 3.506784 5.648995 5.649237 2.201694 4.348697 4.349008 8.777458 8.777161 9.767072 9.442959 9.442674 1.105061 10.755563 6.450650 6.451019 2.515785 2.515828 4.271436 4.271989 8.777007 8.776502 9.916575 9.916104 1.789863 0.000000 6.794571 7.396888 7.737586 5.028624 7.026084 2.817865 4.375262 4.853571 2.204795 3.205981 3.826897 7.506643 7.206625 8.266456 8.105220 7.831098 1.104957 9.250362 5.056263 5.771725 2.544726 3.105864 3.087179 4.158149 7.683264 7.161140 8.687141 8.228207 1.784521 1.789860 0.000000 6.710227 7.194290 7.544165 7.365803 4.841129 9.061129 7.679122 7.961555 10.153341 8.536558 8.788796 4.618578 4.113341 2.181520 3.429892 2.720006 9.767820 1.103879 7.523051 8.021751 10.754357 10.900618 9.006290 9.427548 5.584739 4.841789 3.753176 2.515554 9.325072 10.728642 9.152861 0.000000 6.710195 7.544222 7.193583 7.366579 4.841128 9.062714 7.962517 7.680143 10.155223 8.790158 8.537996 4.112844 4.619005 2.181522 2.719257 3.430479 9.770161 1.103868 8.022507 7.523825 10.902787 10.755796 9.428986 9.007850 4.841029 5.585341 2.514121 3.754119 9.154937 10.731099 9.327873 1.787160 0.000000 6.662748 7.190660 7.191430 7.690477 4.810789 9.749822 8.243442 8.244282 10.976659 9.268776 9.269522 4.342638 4.341565 2.172751 3.076168 3.074684 10.767280 1.107261 8.095967 8.097435 11.627568 11.627664 9.869155 9.870399 5.184400 5.182815 3.180766 3.178203 10.270291 11.782527 10.270119 1.780240 1.780266 0.000000 C15H16O2S 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 0 244.22429999999986 AuxInfo=1/0/N:17,18,9,15,16,10,11,12,13,7,8,14,6,5,4,2,3,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.1,17.1/rA:34SO1O1C3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s4;s4;s6;s6s7;s6s8;s5;s5;;s12s14;s13s14;s9;s14;s7;s8;s9;s9;s10;s11;s12;s13;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5773905 0.2015460 0.1758639 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= 10440 NPrTT= 52428 LenC2= 9078 LenP2D= 28625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 8.30D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1127.86572600963 -1127.39009013812 0.475635871510 -1128.14244809532 -0.752357957203 -1127.82040371686 0.322044378466 -1128.48770477449 -0.667301057633 -1128.50519018457 -0.017485410075 -1128.50905793046 -0.003867745899 -1128.50936795380 -0.000310023339 -1128.50939620189 -0.000028248088 -1128.50939863904 -0.000002437151 -1128.50972002700 -0.000321387954 -1128.50971597672 0.000004050275 -1128.50972074845 -0.000004771726 -1128.50972070729 0.000000041157 -1128.50972077497 -0.000000067683 -1128.50972078769 -0.000000012714 -1128.50972078849 -0.000000000804 -1128.50972078856 -0.000000000070 -1128.50972078857 -0.000000000014 -1128.50972079 19 1.123697541834e+03 -5.365355203432e+03 1.752884749118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907172. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.41D+02 8.35D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.00D+02 4.46D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 1.08D+00 1.79D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 7.84D-04 4.10D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.42D-07 3.49D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.31D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 4.50D-15 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.267 -7.000 156.965 -0.002 0.013 178.788 358.976 -9.491 280.941 -0.004 0.046 456.333 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2266.300S 2018-03-30T04:31:21.000+02:00 -88.28273 -18.75042 -18.75042 -9.95230 -9.95224 -9.93807 -9.93414 -9.93143 -9.93141 -9.93099 -9.93097 -9.92493 -9.92491 -9.92447 -9.92445 -9.91315 -9.90650 -9.89743 -7.87474 -5.89462 -5.89265 -5.89181 -0.95433 -0.86414 -0.80458 -0.80343 -0.73765 -0.72662 -0.69813 -0.69758 -0.68285 -0.65324 -0.61621 -0.57634 -0.57288 -0.57040 -0.54159 -0.52887 -0.49368 -0.46256 -0.44261 -0.43608 -0.42934 -0.42130 -0.40699 -0.40257 -0.39887 -0.39676 -0.38837 -0.38825 -0.37831 -0.37733 -0.35469 -0.35168 -0.33975 -0.33452 -0.32727 -0.32681 -0.31998 -0.31095 -0.30633 -0.24813 -0.24709 -0.24698 -0.23978 -0.23873 -0.22748 -0.22709 -0.22053 -0.07885 -0.06273 -0.05742 -0.05639 -0.05420 0.00258 0.01135 0.01742 0.07358 0.08015 0.08156 0.09096 0.09596 0.09940 0.10287 0.12440 0.13142 0.13221 0.13504 0.13937 0.14411 0.14849 0.15267 0.15757 0.16582 0.16688 0.17465 0.17558 0.18694 0.18923 0.19676 0.20722 0.22529 0.23337 0.24170 0.24495 0.25248 0.25761 0.26702 0.27038 0.27380 0.28818 0.30001 0.30297 0.30737 0.32346 0.32580 0.33245 0.33821 0.34478 0.34749 0.34761 0.35617 0.35883 0.37141 0.37661 0.37845 0.38586 0.39290 0.39485 0.40311 0.40359 0.41591 0.42132 0.42315 0.43095 0.43929 0.45860 0.47241 0.48730 0.48976 0.49104 0.49723 0.51669 0.53311 0.55855 0.58835 0.58941 0.60350 0.60669 0.60904 0.61332 0.62593 0.64886 0.66798 0.69828 0.71026 0.72130 0.73884 0.74429 0.75490 0.79573 0.80182 0.80494 0.81357 0.86901 0.87532 0.88216 0.88680 0.89621 0.93175 0.94586 0.95678 0.98189 0.98514 1.00338 1.01568 1.02461 1.02488 1.03232 1.06777 1.06909 1.07172 1.08349 1.09830 1.10684 1.10712 1.15554 1.17039 1.19786 1.20824 1.25667 1.32450 1.32798 1.36334 1.42561 1.43059 1.46592 1.53253 5.07598 5.12578 5.18612 7.47352 22.26487 22.30245 22.50222 22.52693 22.55483 22.55810 22.57396 22.60166 22.62940 22.64165 22.65058 22.68355 22.69617 22.75582 22.77425 41.44556 41.45854 191.73194 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 S O O 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 H 0.866645 -0.539876 -0.539886 -0.071141 -0.064830 0.506179 -0.247853 -0.247860 -0.533374 -0.386894 -0.386939 -0.243462 -0.243501 0.450036 -0.366877 -0.366560 -0.668711 -0.800590 0.278390 0.278408 0.215087 0.215085 0.243477 0.243477 0.278627 0.278611 0.241840 0.241834 0.223519 0.222368 0.223517 0.228735 0.228714 0.243806 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 S O O C C C C C C C C C C C C C C C 0.866645 -0.539876 -0.539886 -0.071141 -0.064830 0.506179 0.030536 0.030549 -0.103202 -0.143417 -0.143462 0.035166 0.035110 0.450036 -0.125036 -0.124727 0.000692 -0.099335 0.00000 3.81595483e-01 2.84064741e+00 -1.19101334e-04 2.40266963e+02 -7.00009491e+00 1.56964623e+02 -1.97508159e-03 1.30864591e-02 1.78788484e+02 -41.9811 -3.5311 -0.0020 -0.0019 -0.0019 9.7227 11.1745 28.4577 28.5867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -41.8319 28.4492 28.5744 39.1535 44.8536 81.0396 113.4854 126.6561 158.1405 179.5214 216.5537 224.5869 250.8721 262.1507 292.2273 320.5730 351.8714 366.8338 402.3717 406.4135 409.1537 410.3285 468.2419 507.5176 538.3209 577.5794 604.9486 622.1887 623.7188 712.9496 729.5112 763.1329 775.1408 788.2044 790.5557 833.2185 850.7131 854.5682 855.7589 921.1160 961.2035 966.0136 970.2972 979.0720 982.8638 989.7176 994.8532 998.1156 1048.2785 1049.0759 1052.5116 1057.5201 1063.3494 1117.0559 1122.0871 1180.8117 1184.2589 1212.6042 1217.6357 1241.6811 1294.5960 1298.6394 1311.9105 1381.5841 1387.0056 1389.5225 1391.4159 1398.5135 1398.6625 1470.1817 1470.6973 1473.4057 1473.8942 1475.3245 1480.8321 1492.6027 1593.9341 1595.7497 1596.0592 1600.0424 2979.8260 2982.5730 2993.2763 3044.2032 3062.2071 3082.7101 3086.3047 3090.8462 3130.5730 3132.1728 3133.8918 3135.3262 3156.7361 3158.5125 3159.8595 3161.7930 1.0110 2.8702 4.5471 3.1067 3.9472 4.2840 6.1932 4.3612 4.9850 5.2172 1.2605 8.3740 6.4047 4.3614 4.9072 3.0025 5.4265 2.5167 7.4165 3.5506 2.9976 3.2426 6.5472 3.1473 3.1382 4.9094 4.6977 6.9157 6.9377 3.2185 3.7230 4.3072 5.4328 1.1575 7.3024 1.3997 1.2437 1.5184 1.2422 15.0406 1.3260 1.5794 1.8829 1.3863 1.3799 1.3946 5.3612 5.1159 1.4408 1.5963 2.4594 2.5070 2.0169 1.2779 1.2808 1.1411 1.1430 2.3888 2.9908 1.2569 1.2660 1.2659 1.4978 6.3955 5.8692 3.0607 1.1953 2.8601 1.2209 1.6860 1.0997 1.0429 1.0598 2.2583 1.3160 1.1007 6.0878 7.2938 6.0521 7.2222 1.0389 1.0348 1.0602 1.1018 1.0948 1.1002 1.1014 1.1000 1.0889 1.0890 1.0887 1.0889 1.0951 1.0951 1.0965 1.0967 0.0010 0.0014 0.0022 0.0028 0.0047 0.0166 0.0470 0.0412 0.0735 0.0991 0.0348 0.2489 0.2375 0.1766 0.2469 0.1818 0.3959 0.1995 0.7075 0.3455 0.2957 0.3217 0.8458 0.4776 0.5358 0.9650 1.0129 1.5774 1.5902 0.9639 1.1674 1.4779 1.9233 0.4237 2.6889 0.5725 0.5303 0.6533 0.5360 7.5187 0.7218 0.8684 1.0444 0.7830 0.7854 0.8049 3.1263 3.0028 0.9328 1.0351 1.6052 1.6519 1.3436 0.9395 0.9501 0.9375 0.9445 2.0695 2.6126 1.1418 1.2501 1.2579 1.5188 7.1925 6.6525 3.4818 1.3634 3.2958 1.4072 2.1471 1.4015 1.3340 1.3564 2.8960 1.7002 1.4448 9.1128 10.9429 9.0835 10.8938 5.4350 5.4237 5.5966 6.0161 6.0487 6.1599 6.1811 6.1914 6.2876 6.2948 6.3001 6.3068 6.4294 6.4369 6.4504 6.4595 0.6485 0.3448 0.7016 0.0408 0.1203 0.3020 2.2390 0.7807 0.0000 4.9936 0.0444 8.9255 4.6867 0.0606 7.7519 0.6699 8.8926 0.0109 11.5201 0.0028 0.0155 0.0023 76.4796 66.9514 55.2154 0.9664 86.3921 0.0104 0.4504 1.8213 1.2984 6.2020 24.8478 2.1739 84.9850 25.1835 0.0024 38.9210 0.8534 70.1873 0.3593 0.2551 10.1121 0.2428 0.0767 1.2282 4.4543 0.6397 1.7550 27.3851 40.9438 15.3110 15.7186 3.1539 12.2169 20.8315 0.9573 1.6931 5.3923 0.0326 1.6670 3.5428 1.5156 0.0748 3.3307 10.0628 9.0236 12.0352 14.6383 14.2679 16.9444 15.5466 13.4702 22.6680 12.6194 13.6904 6.2733 0.0705 7.9585 0.2252 26.9778 34.1853 35.6606 5.6677 18.6586 57.1296 37.8051 15.4578 12.3885 10.0757 16.1130 6.6123 0.0521 2.8889 13.9638 7.4597 16 8 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 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