Gaussian 09 GINC-KIMIK2031 CBGUSER 000233702 EM64L-G09RevD.01 19-Dec-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 330.25059999999974 0 1 AuxInfo=1/0/N:24,23,21,22,18,19,15,16,12,13,17,20,10,14,9,8,11,7,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1NCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;;s5s8s10;s9;s9;s1;s10s12;s10s13;s4s8;s14;s14;s6s7;s18;s19;s21s22;s20;s8;s12;s13;s15;s16;s17;s17;s7;s18;s19;s21;s22;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26095.inp" -scrdir="/scratch/" chk=000233702.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 000233702 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 2 3 9 14 17 38 11 20 8 20 32 11 17 25 12 13 11 15 16 15 26 16 27 18 19 28 29 30 31 21 33 22 34 24 23 35 23 36 37 39 40 41 1.4534 1.4541 1.7487 1.7385 1.4298 0.9807 1.207 1.2187 1.4766 1.4056 1.0208 1.5408 1.5458 1.1331 1.3961 1.3963 1.4994 1.3994 1.3997 1.3987 1.0957 1.399 1.0963 1.3974 1.3974 1.0964 1.0897 1.106 1.1081 1.3983 1.0952 1.3983 1.0954 1.499 1.3993 1.0889 1.3993 1.0889 1.0907 1.1037 1.0984 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 9 17 8 8 20 7 7 7 11 11 17 1 1 12 11 11 15 5 5 8 9 9 15 9 9 16 1 1 18 10 10 12 10 10 13 4 4 4 8 8 30 14 14 21 14 14 22 6 6 7 18 18 23 19 19 23 21 21 22 20 20 20 39 39 40 1 1 1 1 1 1 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 9 14 9 14 14 38 20 32 32 11 17 25 17 25 25 12 13 13 15 16 16 8 10 10 15 26 26 16 27 27 18 19 19 12 28 28 13 29 29 8 30 31 30 31 31 21 33 33 22 34 34 7 24 24 23 35 35 23 36 36 22 37 37 39 40 41 40 41 41 120.3298 107.8455 108.2563 107.6055 108.3019 103.1857 110.6309 119.7776 116.1751 122.251 109.386 110.8955 108.8147 111.0019 109.0717 107.6123 119.8761 119.6696 120.4419 119.2991 119.7639 120.9257 121.4489 123.4813 115.0625 119.9708 120.3772 119.6455 120.0467 120.2306 119.7145 119.927 119.8937 120.1649 119.3452 119.9923 120.6622 119.2481 120.6295 120.1153 111.7417 110.0849 102.9733 110.9581 111.202 109.6042 119.9835 120.1953 119.8151 119.9843 120.1803 119.8294 120.0847 124.9162 114.9741 119.8298 120.0446 120.124 119.829 120.0423 120.1269 120.1927 119.9015 119.9048 109.8962 112.7088 112.3498 106.9482 106.8719 107.7556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D93 D94 D95 D96 D97 D98 2 2 3 3 14 14 2 2 3 3 9 9 38 38 38 20 20 20 32 32 32 8 8 32 32 7 7 17 17 25 25 7 7 7 11 11 11 25 25 25 1 1 13 13 1 1 12 12 15 15 16 16 11 11 16 16 11 11 15 15 9 9 26 26 9 9 27 27 1 1 19 19 1 1 18 18 14 14 33 33 14 14 34 34 6 6 6 7 7 7 18 18 35 35 19 19 36 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 8 8 8 8 8 8 20 20 20 20 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 23 12 13 12 13 12 13 18 19 18 19 18 19 8 30 31 11 17 25 11 17 25 6 24 6 24 5 10 5 10 5 10 4 30 31 4 30 31 4 30 31 15 26 15 26 16 27 16 27 5 8 5 8 12 28 12 28 13 29 13 29 10 28 10 28 10 29 10 29 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 39 40 41 39 40 41 22 37 22 37 21 37 21 37 -26.2264 152.4993 -157.4294 21.2963 88.1947 -93.0796 -155.9719 22.6495 -23.968 154.6535 89.9039 -91.4746 68.7214 -55.0466 -171.8443 140.4393 -96.8072 21.3721 -24.6446 98.1089 -143.7118 6.4002 -175.3273 170.5484 -11.1791 6.9868 -172.0552 -115.7033 65.2546 125.8948 -53.1473 -83.0211 40.2534 162.5266 38.7915 162.0661 -75.6607 158.0721 -78.6533 43.6199 -179.5782 1.3561 1.7061 -177.3596 179.7665 -1.2809 -1.5152 177.4375 94.8719 -86.1079 -83.913 95.1072 -179.1768 0.6422 -0.4064 179.4126 179.3605 0.3302 0.5957 -178.4345 -0.7425 179.4397 178.33 -1.4877 0.3632 179.3985 -178.5949 0.4405 -179.9669 0.9263 1.4154 -177.6913 179.9686 -0.9293 -1.4133 177.6888 -0.5524 179.9177 178.5578 -0.9721 0.5481 -179.9368 -178.5571 0.958 2.1143 121.2922 -116.7363 -176.0627 -56.8848 65.0867 -0.3101 -179.946 179.2194 -0.4165 0.3122 179.9481 -179.2024 0.4334 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 246 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 13536 LenP2D= 41583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 6.77D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00331 0.00364 0.00496 0.00746 0.01119 0.01153 0.01319 0.01611 0.01744 0.01773 0.01787 0.01897 0.02084 0.02098 0.02103 0.02104 0.02106 0.02108 0.02111 0.02115 0.02119 0.02120 0.02125 0.02129 0.02143 0.02188 0.02776 0.03671 0.04349 0.04673 0.05287 0.05670 0.06177 0.06580 0.06902 0.07581 0.10241 0.10704 0.11626 0.13144 0.14217 0.14560 0.15205 0.15726 0.15844 0.15908 0.15956 0.15992 0.15996 0.15998 0.15999 0.16021 0.16235 0.16432 0.16690 0.17074 0.18823 0.19886 0.20761 0.21977 0.21999 0.22032 0.22259 0.22639 0.23078 0.23348 0.23682 0.23907 0.24522 0.24665 0.24998 0.25206 0.25396 0.26421 0.27673 0.30224 0.30821 0.31048 0.31842 0.32439 0.33105 0.33239 0.33450 0.33793 0.34057 0.34095 0.34160 0.34186 0.34194 0.34219 0.34742 0.34883 0.34940 0.34955 0.35806 0.40868 0.41494 0.41725 0.41883 0.41926 0.43668 0.44331 0.45002 0.45198 0.45768 0.45828 0.45892 0.45987 0.46027 0.46239 0.47494 0.50999 0.54203 0.92993 0.94869 0.98808 RFO step: Lambda=-7.96392089D-08. 1 2 3 0.00250207 0.00000250 0.00000000 0.00000149 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D93 D94 D95 D96 D97 D98 3.09463 3.09561 3.59540 3.59052 2.77174 1.87069 2.39187 2.40200 2.77589 2.62304 1.94176 2.92534 2.92661 2.10746 2.64991 2.65232 2.83954 2.68614 2.68808 2.66923 2.06920 2.66434 2.06906 2.65211 2.65193 2.06825 2.06875 2.08805 2.07981 2.67342 2.06951 2.67336 2.06951 2.87952 2.67472 2.06909 2.67467 2.06906 2.07000 2.08559 2.08470 2.08558 2.16029 1.85834 1.86532 1.85346 1.86571 1.83774 1.90214 2.11446 2.00810 2.11147 1.87559 1.95362 1.90508 2.02060 1.86084 1.84357 2.06409 2.05778 2.15919 2.14428 2.04095 2.09524 2.07514 2.09300 2.11079 2.06247 2.09988 2.12013 2.05294 2.09959 2.12992 2.05810 2.05639 2.16723 2.09179 2.09368 2.09500 2.10253 2.08169 2.09894 1.96161 1.95694 1.84243 1.88034 1.92667 1.89523 2.05022 2.10238 2.13015 2.05046 2.10147 2.13081 2.12155 2.14098 2.02062 2.09649 2.08913 2.09753 2.09632 2.08920 2.09763 2.10523 2.08883 2.08904 1.90642 1.97925 1.90257 1.90104 1.86865 1.90273 -0.39691 2.67735 -2.72864 0.34561 1.57963 -1.62930 -2.72298 0.36292 -0.37774 2.70815 1.58857 -1.60873 1.14097 -0.98038 -3.04097 2.77766 -1.26846 0.76609 -0.03523 2.20184 -2.04680 0.11200 -3.03837 2.90552 -0.24486 -0.16662 3.07394 -2.36444 0.87612 1.87412 -1.16851 -1.29019 0.87430 2.94113 0.86738 3.03188 -1.18449 2.92163 -1.19706 0.86976 3.12776 0.02587 0.05771 -3.04418 -3.10787 -0.00650 -0.03758 3.06379 2.23390 -1.00766 -0.82860 2.21302 -3.09754 -0.03501 -0.03741 3.02512 3.12297 -0.01066 0.05813 -3.07550 -0.01858 -3.08105 3.08282 0.02035 -0.02139 3.11217 -3.12201 0.01155 3.11186 0.00144 0.02981 -3.08060 -3.11188 -0.00169 -0.02978 3.08041 -0.00859 -3.14000 3.10130 -0.03012 0.00853 3.14008 -3.10110 0.03046 1.02483 -3.13463 -1.01152 -2.10787 0.01586 2.13897 -0.01087 -3.13791 3.12050 -0.00655 0.01090 3.13794 -3.12061 0.00643 0.00002 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 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0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00008 -0.00003 -0.00008 0.00000 0.00009 -0.00006 0.00001 -0.00005 0.00004 0.00001 0.00003 -0.00004 0.00011 -0.00007 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00013 -0.00017 0.00001 -0.00003 0.00014 0.00139 0.00123 0.00139 0.00123 0.00142 0.00127 0.00087 0.00086 0.00089 0.00089 0.00098 0.00097 -0.00143 -0.00147 -0.00133 -0.00048 -0.00035 -0.00062 -0.00005 0.00008 -0.00018 -0.00017 -0.00042 -0.00059 -0.00084 -0.00032 -0.00050 -0.00033 -0.00050 -0.00031 -0.00049 0.00003 0.00005 0.00002 0.00019 0.00020 0.00018 0.00028 0.00030 0.00027 -0.00017 -0.00008 -0.00001 0.00008 0.00023 0.00003 0.00007 -0.00014 0.00053 0.00072 0.00075 0.00094 0.00017 -0.00019 -0.00005 -0.00041 -0.00010 -0.00010 0.00011 0.00011 0.00000 0.00036 -0.00010 0.00026 -0.00012 -0.00011 0.00009 0.00009 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00169 0.00173 0.00187 0.00194 0.00198 0.00212 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00014 0.00004 0.00002 -0.00005 -0.00003 0.00004 0.00008 -0.00011 0.00016 0.00015 0.00003 -0.00004 0.00004 -0.00003 -0.00002 0.00004 0.00006 -0.00001 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00018 0.00000 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00004 0.00007 0.00002 -0.00018 0.00013 0.00017 -0.00010 -0.00006 -0.00028 -0.00032 0.00007 -0.00015 0.00016 -0.00017 -0.00012 0.00010 0.00011 -0.00009 -0.00017 0.00015 0.00001 -0.00002 -0.00001 0.00001 0.00009 -0.00018 0.00009 -0.00001 -0.00012 0.00012 0.00000 0.00008 -0.00008 -0.00009 0.00013 -0.00003 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00006 0.00001 0.00006 -0.00002 0.00002 -0.00009 0.00006 0.00001 0.00004 -0.00006 0.00004 -0.00010 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00028 -0.00013 0.00005 -0.00026 0.00011 0.00209 0.00201 0.00206 0.00198 0.00213 0.00205 0.00127 0.00130 0.00132 0.00134 0.00144 0.00147 -0.00250 -0.00252 -0.00245 -0.00151 -0.00138 -0.00166 -0.00017 -0.00004 -0.00032 0.00028 0.00011 -0.00109 -0.00126 -0.00013 -0.00013 -0.00012 -0.00012 -0.00014 -0.00014 -0.00005 -0.00005 -0.00002 0.00011 0.00012 0.00014 0.00024 0.00024 0.00027 -0.00011 -0.00001 -0.00003 0.00007 0.00015 0.00001 0.00006 -0.00008 0.00045 0.00046 0.00073 0.00075 0.00024 0.00007 -0.00006 -0.00022 -0.00019 -0.00017 0.00009 0.00010 0.00003 0.00019 -0.00008 0.00009 -0.00009 -0.00010 0.00005 0.00003 0.00003 0.00004 -0.00001 0.00001 -0.00006 -0.00005 -0.00003 -0.00003 0.00004 0.00003 0.00002 0.00001 0.00004 0.00003 0.00003 0.00002 -0.00203 -0.00183 -0.00160 -0.00185 -0.00166 -0.00143 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 3.09477 3.09565 3.59543 3.59047 2.77171 1.87073 2.39195 2.40189 2.77605 2.62319 1.94179 2.92530 2.92665 2.10743 2.64989 2.65235 2.83960 2.68613 2.68811 2.66926 2.06921 2.66433 2.06906 2.65212 2.65196 2.06824 2.06875 2.08805 2.07978 2.67342 2.06952 2.67335 2.06951 2.87934 2.67472 2.06910 2.67470 2.06906 2.07000 2.08565 2.08466 2.08565 2.16031 1.85817 1.86545 1.85364 1.86560 1.83768 1.90186 2.11414 2.00816 2.11132 1.87576 1.95346 1.90496 2.02070 1.86095 1.84348 2.06392 2.05794 2.15920 2.14426 2.04094 2.09526 2.07523 2.09282 2.11089 2.06247 2.09976 2.12025 2.05294 2.09967 2.12984 2.05800 2.05651 2.16720 2.09178 2.09370 2.09497 2.10252 2.08168 2.09895 1.96164 1.95692 1.84237 1.88036 1.92673 1.89522 2.05025 2.10229 2.13021 2.05048 2.10151 2.13075 2.12159 2.14088 2.02068 2.09649 2.08911 2.09754 2.09633 2.08919 2.09763 2.10521 2.08884 2.08904 1.90634 1.97953 1.90244 1.90109 1.86840 1.90283 -0.39482 2.67935 -2.72658 0.34760 1.58176 -1.62725 -2.72170 0.36421 -0.37642 2.70950 1.59001 -1.60726 1.13848 -0.98290 -3.04342 2.77616 -1.26984 0.76443 -0.03540 2.20180 -2.04713 0.11229 -3.03826 2.90443 -0.24612 -0.16675 3.07381 -2.36456 0.87600 1.87398 -1.16865 -1.29024 0.87426 2.94110 0.86749 3.03199 -1.18435 2.92187 -1.19682 0.87003 3.12765 0.02586 0.05768 -3.04411 -3.10772 -0.00649 -0.03752 3.06371 2.23435 -1.00720 -0.82787 2.21377 -3.09730 -0.03494 -0.03747 3.02489 3.12278 -0.01084 0.05822 -3.07540 -0.01856 -3.08086 3.08275 0.02044 -0.02147 3.11207 -3.12196 0.01158 3.11188 0.00149 0.02980 -3.08059 -3.11194 -0.00175 -0.02982 3.08038 -0.00855 -3.13997 3.10131 -0.03011 0.00857 3.14011 -3.10107 0.03048 1.02280 -3.13646 -1.01311 -2.10973 0.01420 2.13754 -0.01090 -3.13794 3.12048 -0.00656 0.01089 3.13793 -3.12060 0.00643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000011 0.009188 0.002502 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.313028e-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 R37 R38 R39 R40 R41 R42 1 1 1 1 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 21 21 22 22 23 24 24 24 2 3 9 14 17 38 11 20 8 20 32 11 17 25 12 13 11 15 16 15 26 16 27 18 19 28 29 30 31 21 33 22 34 24 23 35 23 36 37 39 40 41 1.6376 1.6381 1.9026 1.9 1.4667 0.9899 1.2657 1.2711 1.4689 1.3881 1.0275 1.548 1.5487 1.1152 1.4023 1.4035 1.5026 1.4214 1.4225 1.4125 1.095 1.4099 1.0949 1.4034 1.4033 1.0945 1.0947 1.1049 1.1006 1.4147 1.0951 1.4147 1.0951 1.5238 1.4154 1.0949 1.4154 1.0949 1.0954 1.1036 1.1032 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 2 3 3 9 17 8 8 20 7 7 7 11 11 17 1 1 12 11 11 15 5 5 8 9 9 15 9 9 16 1 1 18 10 10 12 10 10 13 4 4 4 8 8 30 14 14 21 14 14 22 6 6 7 18 18 23 19 19 23 21 21 22 20 20 20 39 39 40 1 1 1 1 1 1 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 3 9 14 9 14 14 38 20 32 32 11 17 25 17 25 25 12 13 13 15 16 16 8 10 10 15 26 26 16 27 27 18 19 19 12 28 28 13 29 29 8 30 31 30 31 31 21 33 33 22 34 34 7 24 24 23 35 35 23 36 36 22 37 37 39 40 41 40 41 41 123.7757 106.4752 106.8748 106.1956 106.8971 105.2946 108.9848 121.1497 115.0555 120.9782 107.4634 111.9345 109.1529 115.772 106.6182 105.6286 118.2637 117.9022 123.7125 122.8584 116.9379 120.0487 118.8969 119.9203 120.9396 118.1711 120.3142 121.4744 117.6251 120.2976 122.0355 117.9204 117.8223 124.1734 119.8506 119.9591 120.0348 120.4663 119.2718 120.2603 112.3922 112.1246 105.5635 107.7357 110.3899 108.589 117.4691 120.4573 122.0484 117.4828 120.4052 122.0865 121.556 122.6692 115.7728 120.12 119.6981 120.1793 120.1101 119.7022 120.1851 120.6205 119.6809 119.6933 109.2296 113.4028 109.009 108.9216 107.066 109.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D92 D93 D94 D95 D96 D97 2 2 3 3 14 14 2 2 3 3 9 9 38 38 38 20 20 20 32 32 32 8 8 32 32 7 7 17 17 25 25 7 7 7 11 11 11 25 25 25 1 1 13 13 1 1 12 12 15 15 16 16 11 11 16 16 11 11 15 15 9 9 26 26 9 9 27 27 1 1 19 19 1 1 18 18 14 14 33 33 14 14 34 34 6 6 6 7 7 7 18 18 35 35 19 19 36 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 14 14 14 14 14 14 17 17 17 8 8 8 8 8 8 20 20 20 20 11 11 11 11 11 11 17 17 17 17 17 17 17 17 17 12 12 12 12 13 13 13 13 11 11 11 11 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 23 23 23 23 23 23 23 12 13 12 13 12 13 18 19 18 19 18 19 8 30 31 11 17 25 11 17 25 6 24 6 24 5 10 5 10 5 10 4 30 31 4 30 31 4 30 31 15 26 15 26 16 27 16 27 5 8 5 8 12 28 12 28 13 29 13 29 10 28 10 28 10 29 10 29 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 39 40 41 39 40 41 22 37 22 37 21 37 21 -22.7412 153.4007 -156.3397 19.8022 90.5062 -93.3519 -156.015 20.7935 -21.6427 155.1658 91.0181 -92.1734 65.373 -56.1716 -174.2349 159.1483 -72.6774 43.8935 -2.0183 126.1561 -117.273 6.4174 -174.086 166.474 -14.0294 -9.5465 176.124 -135.4726 50.1979 107.3789 -66.9506 -73.9227 50.094 168.5142 49.6971 173.7137 -67.8661 167.3969 -68.5865 49.8337 179.2074 1.4822 3.3067 -174.4185 -178.0676 -0.3723 -2.1531 175.5422 127.9932 -57.7349 -47.4751 126.7969 -177.476 -2.006 -2.1436 173.3264 178.9331 -0.6109 3.3307 -176.2133 -1.0648 -176.5314 176.6326 1.1661 -1.2253 178.3142 -178.8779 0.6616 178.2962 0.0827 1.708 -176.5055 -178.2978 -0.0969 -1.7065 176.4943 -0.492 -179.9088 177.6912 -1.7256 0.4887 179.9136 -177.6798 1.7451 58.7182 -179.601 -57.9556 -120.7723 0.9086 122.5539 -0.6226 -179.7891 178.7913 -0.3751 0.6244 179.7907 -178.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 AuxInfo=1/0/N:24,23,21,22,18,19,15,16,12,13,17,20,10,14,9,8,11,7,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1NCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;;s5s8s10;s9;s9;s1;s10s12;s10s13;s4s8;s14;s14;s6s7;s18;s19;s21s22;s20;s8;s12;s13;s15;s16;s17;s17;s7;s18;s19;s21;s22;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453366 0.000000 1.454061 2.522079 0.000000 6.966607 7.172272 7.994659 0.000000 6.766962 7.268434 7.245497 3.375595 0.000000 8.958039 9.836242 9.478809 4.705351 4.657297 0.000000 8.243281 8.894280 8.847904 3.161087 2.689282 2.275597 0.000000 6.832814 7.498157 7.509361 2.463998 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4.693095 2.455306 2.467362 3.846253 9.039725 6.288764 4.834457 8.448313 8.508953 11.430980 7.062310 7.138648 4.578314 11.772714 11.761609 1.523777 12.417262 12.406871 12.713376 0.000000 7.149144 7.902144 7.908087 3.410755 3.036586 2.654447 2.115759 1.115219 5.338511 2.948152 2.151177 4.877883 4.926939 7.394840 3.691455 3.766778 2.138398 7.716153 7.727619 2.689663 8.321580 8.332184 8.604572 4.116334 0.000000 2.948023 2.629313 4.406693 4.704025 5.672647 7.891743 6.734345 5.406193 2.171487 3.454864 4.754398 1.094976 3.453675 3.802842 2.192986 3.930021 4.925851 5.013856 3.803257 7.836243 6.003830 5.046115 6.011794 9.173245 5.683035 0.000000 2.939911 4.387966 2.589448 6.878604 5.023282 8.394923 7.012190 5.886084 2.172391 3.463357 4.689069 3.453834 1.094899 3.837721 3.943838 2.196439 6.525163 3.841928 5.058760 8.138974 5.098912 6.061196 6.072486 9.269910 5.751246 4.336822 0.000000 5.024890 5.073122 6.184856 2.236763 3.815612 5.658826 4.366960 3.173256 3.411853 2.184534 2.801191 2.177289 3.942208 5.808930 1.094472 3.452308 2.599692 6.744661 5.907078 5.475250 7.655376 6.935321 7.733082 6.756128 3.760961 2.532124 5.035050 0.000000 5.021037 6.173107 5.050563 5.488920 2.727744 6.335512 4.770134 3.923909 3.408184 2.178230 2.666383 3.931127 2.177588 5.838183 3.449192 1.094734 5.002735 5.931550 6.792856 5.889652 6.976966 7.716558 7.791291 6.873919 3.854072 5.023219 2.542443 4.347550 0.000000 8.146021 8.448774 9.241265 2.143129 4.466361 2.478972 2.654941 2.159151 6.430795 4.249933 3.537344 5.464336 6.502625 8.388531 4.234346 5.512492 1.104949 9.021139 8.344291 2.819599 9.560638 8.930453 9.510739 4.199711 2.492618 5.880330 7.503099 3.634364 5.907212 0.000000 6.399018 6.704218 7.569114 2.056420 4.160237 3.864262 3.439583 2.190309 4.756613 3.012596 2.951451 3.766113 5.010286 6.627100 2.684284 4.259521 1.100589 7.332513 6.586808 4.096741 7.930616 7.252869 7.886711 5.561817 2.402681 4.175712 6.043094 2.222811 4.900476 1.790959 0.000000 8.610825 9.197205 9.166523 3.575781 2.109869 3.236075 1.027536 2.119444 6.710468 3.931286 2.431080 6.186859 6.161100 9.365118 4.816941 4.782090 3.266721 9.787105 9.826139 2.109682 10.630627 10.666313 11.036335 2.639535 2.833348 6.984963 6.946643 4.664199 4.587550 3.586392 4.179939 0.000000 2.941498 4.408979 2.625267 8.999109 7.977979 10.343448 9.492380 8.173051 3.795974 6.005763 7.347895 5.005547 3.809559 2.174190 5.994739 5.047633 8.474638 1.095137 3.460083 10.425782 2.201129 3.940416 3.457525 11.729555 7.774754 5.401350 3.258024 6.986121 5.502573 9.309986 7.665703 9.670034 0.000000 2.938049 2.613147 4.401928 7.511751 8.429662 10.014557 9.340971 7.891634 3.813926 6.036882 7.429102 3.810452 5.045403 2.173555 5.053465 6.038143 7.376584 3.459719 1.095138 10.253532 3.940153 2.201498 3.457631 11.709820 7.794481 3.237018 5.438178 5.499481 7.032983 8.129674 6.370607 9.738750 4.342984 0.000000 5.017778 6.191800 5.077407 10.329909 9.729814 11.122644 10.770359 9.419333 5.798729 7.713294 8.938795 6.728308 5.916432 3.406953 7.631018 6.940164 9.579505 2.176025 3.940872 11.470309 1.094916 3.450108 2.181819 12.844313 8.802177 6.981906 5.529968 8.497351 7.359227 10.215262 8.655289 11.133833 2.538546 5.034811 0.000000 5.016298 5.070041 6.188697 9.060804 10.104638 10.816815 10.637044 9.175853 5.810984 7.737943 9.006110 5.891974 6.780707 3.406985 6.914801 7.692657 8.621184 3.941093 2.176027 11.313737 3.450136 1.094899 2.181846 12.826386 8.819781 5.478438 7.041914 7.321622 8.566922 9.149998 7.529720 11.193943 5.035059 2.539199 4.352929 0.000000 5.767291 6.424775 6.426727 10.341423 10.655946 11.334134 11.278100 9.856027 6.564557 8.433737 9.651817 7.061846 7.107383 3.867836 7.994446 8.047517 9.630738 3.442236 3.442188 11.870538 2.176855 2.176968 1.095397 13.344843 9.268897 6.995875 7.061092 8.621310 8.686305 10.129997 8.582084 11.810882 4.364206 4.364594 2.508243 2.508513 0.000000 8.089055 8.134793 9.109096 0.989926 3.857898 4.082330 2.844067 2.732758 6.355835 4.097478 3.307502 5.258431 6.493370 8.833932 3.952029 5.480744 2.018905 9.653452 8.888891 3.632169 10.466873 9.772412 10.514693 4.552539 3.743294 5.597318 7.536237 3.109680 5.919687 2.391413 2.884197 3.188013 9.836677 8.481115 11.219375 10.049483 11.297573 0.000000 11.650761 12.144644 12.380271 5.349288 5.560834 2.774019 3.191440 4.509071 9.766440 7.038310 5.615294 9.055740 9.347504 12.127032 7.657773 8.003577 4.926079 12.540270 12.357290 2.155852 13.154157 12.981372 13.357945 1.103649 4.842060 9.691076 10.163988 7.214570 7.827586 4.368372 5.939159 3.458143 12.563180 12.241379 13.621939 13.325166 13.966021 4.680863 0.000000 10.898813 11.482295 11.438730 5.226772 4.308032 3.368783 2.576518 4.041269 8.996577 6.215013 4.714777 8.444793 8.409253 11.567076 7.054594 7.012778 4.905348 11.929403 11.980475 2.207771 12.680144 12.727839 13.053442 1.103177 4.490795 9.197249 9.141053 6.779610 6.687075 4.735695 5.928055 2.306780 11.812953 11.902830 13.119335 13.200691 13.750383 4.564530 1.795734 0.000000 11.437703 12.158370 11.993198 6.053397 5.250384 2.765967 3.199842 4.463394 9.559660 6.851396 5.427775 9.084010 8.920819 11.837729 7.736149 7.550929 5.329758 12.059491 12.217168 2.153006 12.638710 12.788025 12.982771 1.103640 4.489626 9.866253 9.599497 7.535333 7.169672 4.919587 6.223840 3.362546 11.977411 12.253863 12.979764 13.235973 13.564726 5.560778 1.775101 1.796808 0.000000 0.4315266 0.0856139 0.0809939 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= 266 266 266 266 266 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 16653 NPrTT= 84809 LenC2= 13132 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.53D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1484.53639790484 -1484.34235067105 0.194047233787 -1485.03856002428 -0.696209353223 -1485.04503487170 -0.006474847420 -1485.17139750578 -0.126362634082 -1485.24819630635 -0.076798800569 -1485.25007708218 -0.001880775833 -1485.25059787353 -0.000520791352 -1485.25064107203 -0.000043198496 -1485.25064388402 -0.000002811989 -1485.25044630539 0.000197578630 -1485.25044636791 -0.000000062519 -1485.25044667296 -0.000000305058 -1485.25044683539 -0.000000162423 -1485.25044686864 -0.000000033247 -1485.25044686965 -0.000000001015 -1485.25044686985 -0.000000000198 -1485.25044686990 -0.000000000052 -1485.25044687 18 1.481342654340e+03 -7.794630842737e+03 2.672789565919e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65059895e+00 1.90331420e+00 -7.43483841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.055535675 0.082630523 -0.018649640 0.039570315 -0.116485032 -0.137317776 0.054835163 -0.032960227 0.171994315 -0.000968642 -0.020872620 -0.015524184 -0.048208752 -0.055805506 0.020651809 0.036693920 0.059176464 0.010357754 0.006451839 0.001034207 0.000819297 -0.006417917 0.015509328 0.009190891 -0.052806492 0.007221080 0.001109454 -0.010533989 0.000531396 -0.000886609 0.040951395 0.054734015 -0.019300946 0.004728698 -0.003490589 -0.013836503 0.006619717 0.003227398 0.015117151 0.019908524 0.054191728 -0.015583090 0.000285731 -0.003884161 -0.010917849 0.000717190 0.000135423 0.005461254 0.015630117 0.013537709 0.001943793 -0.002430246 -0.002883567 0.016569725 -0.003709222 -0.010954707 -0.012625925 -0.021196721 -0.056914048 -0.016637586 0.001870341 0.004704532 0.004930306 0.001456975 0.001575479 -0.006710652 0.003487115 0.010544516 -0.003085115 -0.017020758 0.006764143 0.006904258 -0.008638457 -0.008638794 -0.007113761 0.001380960 -0.000420680 0.000794055 0.001424353 -0.000767508 -0.001084879 0.000440804 0.000462064 0.001461301 -0.001489424 0.000836570 0.003132683 0.001237065 0.003850066 0.005960579 -0.003794518 0.003432692 0.003699039 -0.002719417 -0.002188238 0.003676157 -0.000133743 -0.001792092 0.000281400 -0.000144275 -0.001671408 0.000805200 0.000738122 0.002314708 0.003078820 0.000471987 0.000406470 -0.003876835 0.001135649 0.003034640 -0.000867537 -0.007661653 -0.002255707 -0.001222291 0.002884804 -0.000478766 -0.000641626 -0.000285026 -0.003005674 -0.004281160 0.000774144 -0.004385826 0.002224725 0.171994315 0.029658044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1485.33793650064 -1485.33797127278 -0.000034772137 -1485.33796984983 0.000001422946 -1485.33810796942 -0.000138119585 -1485.33810822061 -0.000000251198 -1485.33810830040 -0.000000079787 -1485.33810854047 -0.000000240072 -1485.33810866321 -0.000000122741 -1485.33810867223 -0.000000009019 -1485.33810867253 -0.000000000297 -1485.33810867261 -0.000000000076 -1485.33810867255 0.000000000053 -1485.33810867 12 1.479106394256e+03 -7.644279180786e+03 2.599239536164e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737696. IVT= 260588 IEndB= 260588 NGot= 939524096 MDV= 143118853 LenX= 143118853 LenY= 143038888 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.295359 -18.795615 -18.782945 -18.763557 -18.763498 -18.744248 -14.041493 -10.027817 -10.015947 -9.975777 -9.970887 -9.966843 -9.965908 -9.955569 -9.947448 -9.946831 -9.946607 -9.942665 -9.942442 -9.942439 -9.938310 -9.938213 -9.937372 -9.912851 -7.887446 -5.907327 -5.905348 -5.904513 -0.993119 -0.967653 -0.959195 -0.949542 -0.877682 -0.860051 -0.822072 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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 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.043093 -0.561428 -0.564705 -0.429771 -0.141323 -0.233861 -0.407310 -0.167911 -0.134880 0.367149 0.004493 -0.243659 -0.235924 -0.103445 -0.357078 -0.383941 -0.372518 -0.239852 -0.241768 0.248282 -0.205664 -0.207582 -0.222427 -0.800464 0.284787 0.274886 0.278632 0.311077 0.259747 0.253879 0.232364 0.325722 0.271404 0.272800 0.244043 0.244093 0.241848 0.350887 0.261154 0.239986 0.245186 0.00000 -18.74425 -14.04149 -10.02782 -10.01595 -9.97578 -9.97089 -9.96684 -9.96591 -9.95557 -9.94745 -9.94683 -9.94661 -9.94266 -9.94244 -9.94244 -9.93831 -9.93821 -9.93737 -9.91285 -7.88745 -5.90733 -5.90535 -5.90451 -0.99312 -0.96765 -0.95920 -0.94954 -0.87768 -0.86005 -0.82207 -0.81235 -0.74652 -0.72581 -0.71663 -0.71445 -0.70904 -0.67423 -0.65468 -0.62062 -0.59327 -0.58936 -0.57942 -0.55726 -0.54485 -0.53585 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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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74102 1.22739 0.97778 1.00497 1.12200 0.65824 1.79775 1.79748 1.79652 0.20942 0.20928 0.20772 0.70692 0.70342 0.70894 0.50070 0.49289 0.26959 1.13286 0.85891 0.97897 1.01681 1.24387 1.12956 0.88673 0.50154 0.44733 0.33427 1.13286 0.85891 0.97884 1.01636 1.20891 1.18584 0.86584 0.48177 0.48054 0.32242 1.13234 0.85953 0.94394 0.90702 1.08143 1.08207 1.27854 0.30876 0.35099 0.50563 1.13256 0.85912 0.97694 0.87954 1.24640 1.09673 1.01760 0.37998 0.33193 0.28865 1.13252 0.85921 0.97136 0.86491 1.26317 1.07317 1.04205 0.42625 0.28030 0.36341 1.15920 0.83111 0.82704 0.71524 0.95976 1.02478 1.12110 0.14886 0.20135 0.43099 1.17434 0.81405 0.73439 0.58047 0.78111 0.92780 0.90078 0.03380 0.14240 0.04495 1.17449 0.81384 0.74787 0.58863 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0.07454 0.06285 1.17443 0.81415 0.75836 0.52330 0.78553 0.87143 0.94281 0.17630 0.04108 0.11843 1.17444 0.81417 0.75967 0.52971 0.78663 0.89970 0.90942 0.21257 0.16205 -0.03165 1.17419 0.81433 0.72618 0.71536 0.87601 0.93605 0.92755 0.16167 0.21795 0.22350 0.50028 0.22229 0.50611 0.20780 0.50572 0.20589 0.50677 0.16425 0.51140 0.22098 0.50906 0.20402 0.51710 0.24857 0.47984 0.17544 0.50685 0.21178 0.50666 0.21097 0.51388 0.24377 0.51386 0.24345 0.51431 0.24687 0.48410 0.15936 0.50361 0.24227 0.50995 0.26975 0.50330 0.24128 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.867966 -0.530861 -0.532297 -0.450246 -0.209442 -0.276356 -0.419426 -0.134085 -0.069917 0.336552 0.043784 -0.264380 -0.244771 -0.042351 -0.361415 -0.357791 -0.397023 -0.250960 -0.251454 0.256040 -0.204719 -0.205810 -0.216708 -0.772779 0.277429 0.286085 0.288386 0.328981 0.267618 0.286912 0.234331 0.344720 0.281372 0.282373 0.242351 0.242694 0.238824 0.356539 0.254120 0.220294 0.255421 0.00000 -8.53463787e-01 1.91675612e+00 1.38352372e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1693 4.8719 0.3517 5.3446 -133.0540 -170.8051 -143.6278 38.0960 -5.6656 3.1775 16.1083 -21.6428 5.5345 38.0960 -5.6656 3.1775 -220.3594 47.6454 -15.1123 24.2845 97.6031 3.9366 0.5552 39.1511 -9.6790 -24.6138 -12580.9627 -2257.0926 -1258.8317 1422.1525 91.3752 974.3762 103.6950 256.5555 86.4326 -2970.5055 -2437.8412 -580.3848 148.5055 75.1185 234.6566 0 -1485.3381087 7.822E-9 1.933E-5 11.9761404,-16.0909009,4.1147605,28.3234797,-4.2122098,2.3623991 C01 [X(C17H17N1O5S1)] -0.8534638 1.9167561 0.1383524 @ 0.000030801 -0.000031070 0.000051873 -0.000001429 -0.000012723 -0.000010002 -0.000009248 0.000014443 -0.000029223 0.000024927 0.000012763 -0.000028015 0.000010021 -0.000020792 0.000025657 -0.000023506 0.000019679 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-0.000002064 -0.000000846 0.000002480 0.000000305 -0.000003515 0.000000204 0.000002545 -0.000001425 -0.000000614 -0.000003039 -0.000004453 -0.000000009 0.000000758 -0.000005346 -0.000003455 -0.000003850 0.000030334 -0.000025524 -0.000002022 -0.000028479 -0.000019257 -0.000001828 -0.000018490 0.000011340 0.000015131 -0.000015061 330.25059999999974 AuxInfo=1/0/N:24,23,21,22,18,19,15,16,12,13,17,20,10,14,9,8,11,7,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1NCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;;s5s8s10;s9;s9;s1;s10s12;s10s13;s4s8;s14;s14;s6s7;s18;s19;s21s22;s20;s8;s12;s13;s15;s16;s17;s17;s7;s18;s19;s21;s22;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000233702 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H17NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.25059999999974 0 1 AuxInfo=1/0/N:24,23,21,22,18,19,15,16,12,13,17,20,10,14,9,8,11,7,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1NCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;;s5s8s10;s9;s9;s1;s10s12;s10s13;s4s8;s14;s14;s6s7;s18;s19;s21s22;s20;s8;s12;s13;s15;s16;s17;s17;s7;s18;s19;s21;s22;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27456.inp" -scrdir="/scratch/" chk=000233702-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 000233702 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 32 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000048 0.090767 0.027045 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.106528e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2080.5950652094 282 656 282 91 91 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 AuxInfo=1/0/N:24,23,21,22,18,19,15,16,12,13,17,20,10,14,9,8,11,7,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1NCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;;s5s8s10;s9;s9;s1;s10s12;s10s13;s4s8;s14;s14;s6s7;s18;s19;s21s22;s20;s8;s12;s13;s15;s16;s17;s17;s7;s18;s19;s21;s22;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637607 0.000000 1.638126 2.889285 0.000000 7.244738 7.284112 8.345667 0.000000 6.855915 7.547733 7.230120 3.835636 0.000000 9.707195 10.312013 10.545166 4.236285 4.780801 0.000000 8.497055 9.068311 9.190588 3.118893 2.625160 2.321423 0.000000 7.157938 7.743159 7.953097 2.506079 2.427366 2.821500 1.468937 0.000000 1.902605 2.840582 2.835836 5.551985 5.000458 7.904050 6.602149 5.286719 0.000000 4.684496 5.376827 5.369781 3.492891 2.399423 5.420749 3.854010 2.654448 2.782127 0.000000 6.184656 6.837284 6.795730 3.011315 1.265722 4.285634 2.432894 1.548025 4.282920 1.502620 0.000000 2.848334 3.098588 4.086697 4.400091 4.743324 7.248321 5.986275 4.649536 1.402272 2.452423 3.850456 0.000000 2.844141 4.078187 3.072398 5.807363 4.302521 7.567197 6.166017 4.972435 1.403545 2.458662 3.803685 2.474078 0.000000 1.900023 2.845745 2.846551 7.911792 7.817035 9.870404 9.074106 7.646891 3.022771 5.518889 6.967146 3.786270 3.811901 0.000000 4.165671 4.487594 5.215686 3.138177 3.561168 5.967626 4.600950 3.304431 2.414897 1.421447 2.568286 1.412498 2.850034 5.005444 0.000000 4.156280 5.200834 4.459512 4.912927 2.941146 6.360116 4.834113 3.748198 2.406848 1.422470 2.493573 2.837163 1.409908 5.028070 2.463508 0.000000 7.167711 7.477131 8.232129 1.466741 3.660951 3.148066 2.501163 1.548694 5.415301 3.204448 2.622897 4.446683 5.499306 7.559229 3.163779 4.525640 0.000000 2.841991 4.091562 3.095499 8.761089 8.216056 10.213878 9.510175 8.122095 3.787408 6.067647 7.441500 4.783084 4.124809 1.403433 5.844821 5.328034 8.233446 0.000000 2.840498 3.089142 4.088495 7.920579 8.469970 10.025001 9.424331 7.961734 3.798115 6.085539 7.487643 4.106602 4.823587 1.403344 5.312844 5.887467 7.606039 2.480228 0.000000 9.629011 10.226434 10.360685 3.983362 3.938018 1.271084 1.388052 2.488750 7.756867 5.077657 3.728370 7.129329 7.321884 10.026017 5.768004 6.009785 3.179056 10.397467 10.299288 0.000000 4.157395 5.216675 4.486018 9.550481 9.219574 10.673299 10.252700 8.853677 5.010710 7.071592 8.366463 5.846763 5.342181 2.408880 6.831562 6.416992 8.891632 1.414713 2.846041 11.006034 0.000000 4.156441 4.480757 5.215153 8.792643 9.444688 10.494301 10.173851 8.708114 5.018797 7.086871 8.407231 5.312499 5.894007 2.408951 6.386372 6.884728 8.319177 2.846279 1.414681 10.914174 2.459153 0.000000 4.671953 5.370584 5.372434 9.557941 9.780924 10.800248 10.557626 9.119259 5.517397 7.521809 8.802898 6.063956 6.106528 2.772440 7.062110 7.109739 8.923901 2.452430 2.452260 11.244736 1.415400 1.415376 0.000000 10.933748 11.534474 11.566814 5.127952 4.693095 2.455306 2.467362 3.846254 9.039726 6.288765 4.834458 8.448314 8.508954 11.430981 7.062311 7.138649 4.578314 11.772714 11.761610 1.523777 12.417263 12.406872 12.713376 0.000000 7.149144 7.902144 7.908087 3.410755 3.036586 2.654447 2.115759 1.115220 5.338512 2.948153 2.151177 4.877884 4.926940 7.394840 3.691456 3.766779 2.138398 7.716153 7.727620 2.689662 8.321580 8.332184 8.604572 4.116334 0.000000 2.948024 2.629314 4.406694 4.704024 5.672647 7.891743 6.734345 5.406192 2.171487 3.454864 4.754397 1.094975 3.453675 3.802843 2.192986 3.930020 4.925851 5.013857 3.803258 7.836242 6.003830 5.046115 6.011794 9.173245 5.683035 0.000000 2.939910 4.387966 2.589448 6.878604 5.023283 8.394923 7.012191 5.886084 2.172391 3.463357 4.689069 3.453834 1.094898 3.837720 3.943838 2.196440 6.525164 3.841927 5.058760 8.138975 5.098912 6.061196 6.072486 9.269911 5.751247 4.336822 0.000000 5.024890 5.073122 6.184856 2.236762 3.815612 5.658826 4.366960 3.173255 3.411854 2.184534 2.801190 2.177289 3.942209 5.808931 1.094472 3.452308 2.599692 6.744661 5.907078 5.475250 7.655377 6.935321 7.733082 6.756128 3.760961 2.532124 5.035050 0.000000 5.021036 6.173108 5.050562 5.488920 2.727744 6.335513 4.770134 3.923910 3.408184 2.178230 2.666383 3.931128 2.177588 5.838183 3.449193 1.094735 5.002735 5.931549 6.792857 5.889652 6.976966 7.716558 7.791291 6.873920 3.854073 5.023219 2.542444 4.347550 0.000000 8.146021 8.448774 9.241265 2.143128 4.466361 2.478973 2.654941 2.159151 6.430795 4.249933 3.537344 5.464336 6.502625 8.388531 4.234346 5.512492 1.104948 9.021139 8.344291 2.819598 9.560639 8.930453 9.510739 4.199711 2.492618 5.880330 7.503099 3.634364 5.907212 0.000000 6.399018 6.704217 7.569114 2.056420 4.160237 3.864263 3.439584 2.190309 4.756613 3.012597 2.951451 3.766113 5.010287 6.627100 2.684284 4.259521 1.100590 7.332513 6.586808 4.096741 7.930616 7.252869 7.886710 5.561817 2.402681 4.175711 6.043094 2.222811 4.900477 1.790959 0.000000 8.610825 9.197206 9.166523 3.575781 2.109869 3.236075 1.027536 2.119444 6.710468 3.931286 2.431081 6.186860 6.161101 9.365119 4.816942 4.782091 3.266721 9.787105 9.826140 2.109682 10.630627 10.666314 11.036335 2.639535 2.833348 6.984963 6.946644 4.664199 4.587551 3.586391 4.179940 0.000000 2.941499 4.408980 2.625267 8.999109 7.977979 10.343448 9.492381 8.173052 3.795975 6.005763 7.347895 5.005547 3.809559 2.174190 5.994739 5.047632 8.474639 1.095137 3.460083 10.425782 2.201129 3.940416 3.457525 11.729555 7.774755 5.401350 3.258024 6.986122 5.502573 9.309986 7.665703 9.670035 0.000000 2.938049 2.613147 4.401928 7.511751 8.429662 10.014558 9.340971 7.891634 3.813926 6.036883 7.429102 3.810451 5.045403 2.173555 5.053465 6.038143 7.376584 3.459719 1.095138 10.253532 3.940154 2.201498 3.457631 11.709820 7.794482 3.237018 5.438178 5.499481 7.032983 8.129674 6.370606 9.738751 4.342984 0.000000 5.017779 6.191801 5.077407 10.329909 9.729814 11.122644 10.770359 9.419334 5.798730 7.713295 8.938795 6.728309 5.916433 3.406954 7.631018 6.940164 9.579506 2.176026 3.940872 11.470309 1.094916 3.450108 2.181820 12.844314 8.802178 6.981907 5.529968 8.497352 7.359228 10.215262 8.655289 11.133834 2.538546 5.034812 0.000000 5.016298 5.070040 6.188697 9.060803 10.104638 10.816815 10.637044 9.175853 5.810983 7.737943 9.006110 5.891973 6.780707 3.406985 6.914800 7.692656 8.621184 3.941094 2.176027 11.313736 3.450136 1.094898 2.181846 12.826386 8.819781 5.478438 7.041914 7.321622 8.566922 9.149997 7.529719 11.193943 5.035059 2.539198 4.352929 0.000000 5.767291 6.424775 6.426727 10.341423 10.655946 11.334134 11.278101 9.856027 6.564556 8.433737 9.651817 7.061846 7.107383 3.867836 7.994446 8.047516 9.630738 3.442236 3.442188 11.870538 2.176854 2.176968 1.095397 13.344843 9.268898 6.995875 7.061091 8.621310 8.686305 10.129997 8.582084 11.810882 4.364206 4.364594 2.508243 2.508513 0.000000 8.089055 8.134793 9.109097 0.989926 3.857898 4.082330 2.844068 2.732757 6.355836 4.097478 3.307503 5.258432 6.493371 8.833933 3.952030 5.480744 2.018906 9.653452 8.888892 3.632169 10.466874 9.772412 10.514694 4.552539 3.743294 5.597318 7.536238 3.109680 5.919687 2.391413 2.884198 3.188013 9.836677 8.481116 11.219376 10.049483 11.297573 0.000000 11.650760 12.144643 12.380270 5.349288 5.560834 2.774018 3.191439 4.509071 9.766440 7.038310 5.615294 9.055740 9.347505 12.127032 7.657773 8.003577 4.926078 12.540269 12.357289 2.155852 13.154156 12.981371 13.357944 1.103649 4.842059 9.691075 10.163988 7.214569 7.827586 4.368372 5.939159 3.458142 12.563179 12.241379 13.621939 13.325165 13.966020 4.680862 0.000000 10.898813 11.482296 11.438730 5.226773 4.308032 3.368783 2.576517 4.041269 8.996577 6.215013 4.714777 8.444793 8.409254 11.567076 7.054594 7.012779 4.905348 11.929403 11.980475 2.207772 12.680145 12.727839 13.053442 1.103177 4.490795 9.197249 9.141054 6.779610 6.687075 4.735695 5.928056 2.306779 11.812953 11.902831 13.119335 13.200691 13.750383 4.564530 1.795734 0.000000 11.437702 12.158369 11.993197 6.053398 5.250384 2.765967 3.199841 4.463394 9.559660 6.851396 5.427775 9.084010 8.920819 11.837729 7.736149 7.550929 5.329757 12.059490 12.217168 2.153007 12.638710 12.788025 12.982770 1.103640 4.489625 9.866253 9.599497 7.535333 7.169672 4.919587 6.223840 3.362546 11.977410 12.253863 12.979765 13.235973 13.564725 5.560777 1.775101 1.796808 0.000000 C17H17NO5S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.25059999999974 AuxInfo=1/0/N:24,23,21,22,18,19,15,16,12,13,17,20,10,14,9,8,11,7,4,6,5,2,3,1/E:(3,4)(5,6)(7,8)(9,10)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,20.1,21.1,22.1,23.1/rA:41SO1O1OO1O1NCC3C3C3C3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s7;s1;;s5s8s10;s9;s9;s1;s10s12;s10s13;s4s8;s14;s14;s6s7;s18;s19;s21s22;s20;s8;s12;s13;s15;s16;s17;s17;s7;s18;s19;s21;s22;s23;s4;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4315266 0.0856139 0.0809939 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= 16653 NPrTT= 84809 LenC2= 13132 LenP2D= 40142. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.53D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1484.57145124866 -1484.62660100469 -0.055149756029 -1484.68935112840 -0.062750123711 -1482.06621911256 2.623132015837 -1485.06996667491 -3.003747562354 -1483.68639581656 1.383570858354 -1485.15956380339 -1.473167986829 -1485.30461818600 -0.145054382610 -1485.33093406035 -0.026315874351 -1485.33714857429 -0.006214513938 -1485.33763394530 -0.000485371013 -1485.33792343595 -0.000289490648 -1485.33796652962 -0.000043093665 -1485.33797749591 -0.000010966299 -1485.33798052932 -0.000003033407 -1485.33804040687 -0.000059877552 -1485.33803985298 0.000000553890 -1485.33804088524 -0.000001032258 -1485.33804110352 -0.000000218282 -1485.33804114027 -0.000000036743 -1485.33804114656 -0.000000006293 -1485.33804114762 -0.000000001056 -1485.33804114772 -0.000000000100 -1485.33804114766 0.000000000058 -1485.33804115 24 1.479106710627e+03 -7.644279587437e+03 2.599239770452e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738160. IVT= 261052 IEndB= 261052 NGot= 939524096 MDV= 143118389 LenX= 143118389 LenY= 143038424 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= 39903 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807489465. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 4.57D+02 8.30D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 2.17D+02 3.92D+00. 123 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 7.56D-01 1.24D-01. 123 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 6.64D-04 2.47D-03. 105 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 7.99D-08 3.37D-05. 12 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 1.07D-11 2.90D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 2.45D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 612 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.268 -18.624 200.949 -2.279 10.450 199.878 433.045 -28.742 404.649 -2.102 49.822 488.166 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4177.300S 2017-12-19T08:50:05.000+01:00 -88.29535 -18.79561 -18.78294 -18.76355 -18.76350 -18.74424 -14.04149 -10.02780 -10.01594 -9.97577 -9.97087 -9.96685 -9.96592 -9.95557 -9.94744 -9.94683 -9.94660 -9.94267 -9.94245 -9.94243 -9.93831 -9.93822 -9.93737 -9.91284 -7.88744 -5.90732 -5.90535 -5.90451 -0.99311 -0.96765 -0.95919 -0.94954 -0.87768 -0.86005 -0.82207 -0.81236 -0.74652 -0.72580 -0.71663 -0.71445 -0.70905 -0.67422 -0.65468 -0.62061 -0.59327 -0.58936 -0.57943 -0.55726 -0.54485 -0.53585 -0.50800 -0.49128 -0.47099 -0.47051 -0.46072 -0.44715 -0.43944 -0.43644 -0.42950 -0.42792 -0.42133 -0.41927 -0.41384 -0.40770 -0.40458 -0.39242 -0.39117 -0.38614 -0.37691 -0.36749 -0.36224 -0.35456 -0.35351 -0.34988 -0.34524 -0.33679 -0.33583 -0.32716 -0.30165 -0.27398 -0.26513 -0.26134 -0.25842 -0.25715 -0.25231 -0.24081 -0.23987 -0.23968 -0.23456 -0.23079 -0.21406 -0.12009 -0.08662 -0.07670 -0.07049 -0.06655 -0.06478 -0.03784 -0.01068 -0.00293 0.00616 0.02254 0.05714 0.06257 0.07327 0.08199 0.09302 0.09658 0.09826 0.10321 0.11089 0.11149 0.11590 0.12047 0.12167 0.12866 0.13881 0.13937 0.14530 0.15252 0.15493 0.15849 0.16778 0.18054 0.18121 0.18611 0.18772 0.19781 0.20622 0.22212 0.22916 0.23538 0.24109 0.24167 0.24743 0.25105 0.25700 0.26126 0.26680 0.27637 0.27691 0.29046 0.29712 0.29979 0.30515 0.31294 0.31440 0.31792 0.32314 0.32612 0.33261 0.33939 0.34291 0.35351 0.35481 0.35678 0.36032 0.36389 0.37137 0.37604 0.37957 0.38246 0.39186 0.39639 0.40110 0.40732 0.41758 0.42234 0.42924 0.43316 0.43986 0.44907 0.45428 0.45494 0.47432 0.48035 0.48354 0.49558 0.51008 0.52789 0.54139 0.56374 0.56522 0.56567 0.57730 0.57951 0.58285 0.58743 0.59531 0.59977 0.62281 0.62566 0.63551 0.64317 0.65004 0.66440 0.68201 0.68613 0.68989 0.70149 0.71955 0.73092 0.74770 0.77538 0.78493 0.78941 0.79171 0.80220 0.82211 0.83284 0.85322 0.85841 0.85942 0.86127 0.86720 0.88433 0.88798 0.89580 0.90647 0.92731 0.94456 0.95916 0.96570 0.98038 0.98490 1.00924 1.01286 1.01490 1.02422 1.04368 1.06134 1.07144 1.08556 1.09493 1.11016 1.12995 1.13899 1.14212 1.17348 1.18460 1.22625 1.22832 1.29220 1.29269 1.31508 1.38184 1.42061 1.44097 1.47446 1.48889 1.52372 1.63514 1.64902 1.68234 5.06319 5.11080 5.17430 7.45802 22.24377 22.28346 22.38624 22.46320 22.50504 22.52418 22.52953 22.54007 22.56669 22.59501 22.60238 22.61202 22.63527 22.64305 22.69206 22.73791 22.76015 31.47179 41.43334 41.44493 41.46106 41.50388 41.53845 191.71635 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.867990 -0.530886 -0.532303 -0.450232 -0.209482 -0.276347 -0.419438 -0.133952 -0.069862 0.336249 0.044052 -0.264426 -0.244698 -0.042325 -0.361271 -0.357625 -0.397201 -0.250978 -0.251516 0.255923 -0.204709 -0.205739 -0.216752 -0.772734 0.277353 0.286061 0.288348 0.328943 0.267603 0.286935 0.234369 0.344721 0.281350 0.282398 0.242346 0.242662 0.238859 0.356530 0.254111 0.220275 0.255403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S O O O O O N C C C C C C C C C C C C C C C C C 0.867990 -0.530886 -0.532303 -0.093702 -0.209482 -0.276347 -0.074718 0.143401 -0.069862 0.336249 0.044052 0.021635 0.043650 -0.042325 -0.032329 -0.090022 0.124102 0.030372 0.030881 0.255923 0.037636 0.036923 0.022107 -0.042944 0.00000 1.03239268e+00 1.71307491e+00 -6.48633039e-01 3.02268398e+02 -1.86243040e+01 2.00948821e+02 -2.27866103e+00 1.04496072e+01 1.99877682e+02 -11.8507 -3.0986 0.0011 0.0016 0.0017 2.7130 13.7120 17.6235 30.3590 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3923 17.5893 30.3359 37.2807 54.0884 55.0321 64.9728 78.3461 97.7660 99.1384 119.4318 132.1776 154.5638 161.9863 172.5962 200.1288 211.9650 239.0152 244.5566 270.2872 288.6024 308.8399 337.5597 361.4007 371.0570 387.0730 404.6001 410.8431 430.3832 441.1061 479.4290 514.9357 531.6385 560.7375 594.8292 602.5114 602.9560 622.5993 647.4752 657.7089 689.8076 693.2287 717.4178 739.5980 764.6864 786.5322 799.6531 851.9040 854.1195 862.1391 876.3249 924.5349 937.1807 942.0977 962.2945 974.2146 978.2788 981.0089 984.4641 997.4406 1003.6362 1005.8794 1008.4356 1008.6419 1037.1655 1043.5816 1046.6550 1059.9961 1075.7438 1118.0282 1127.3753 1173.3909 1175.6536 1186.5059 1192.8850 1194.1806 1242.2466 1263.6214 1298.9032 1301.9086 1323.0616 1332.2938 1370.2871 1375.6659 1383.6172 1388.8035 1389.7627 1435.9233 1450.1613 1452.5651 1456.2585 1469.3124 1472.6540 1485.8704 1567.6219 1577.1713 1586.9453 1589.6805 1605.5898 1609.2576 2929.9816 2999.2183 3026.3767 3098.5942 3104.5757 3105.7986 3137.4077 3145.1709 3146.5143 3149.4016 3154.6874 3161.3573 3163.7212 3167.6178 3174.4584 3467.0326 3574.5593 5.8172 5.6147 4.4919 4.1401 4.4729 1.3515 3.5891 5.9566 4.2520 6.9000 7.0780 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