Gaussian 09 GINC-KIMIK2035 CBGUSER 000248765 EM64L-G09RevD.01 26-Jan-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 280.21509999999984 0 1 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,17,13,12,14,7,6,4,5,2,3,1/E:(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,17.1,18.1,19.1/rA:40SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s6s9;s7s10;s1;s4s5s12;s13;s13;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s7;s7;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18544.inp" -scrdir="/scratch/" chk=000248765.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 000248765 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 32 16 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 (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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 2 3 6 13 14 40 14 11 30 12 31 32 9 10 21 22 11 23 24 12 25 26 27 28 14 29 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.4477 1.4608 1.7242 1.7188 1.3776 0.9933 1.2068 1.4876 1.028 1.4783 1.0303 1.0192 1.5325 1.5337 1.1142 1.1072 1.5387 1.1086 1.1082 1.5416 1.1103 1.1087 1.1162 1.1165 1.5347 1.1296 1.4007 1.3997 1.3936 1.0978 1.3947 1.0953 1.4068 1.4061 1.4912 1.0886 1.0885 1.0991 1.0991 1.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 1 1 11 12 12 31 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 6 6 6 9 9 27 7 7 7 10 10 14 1 1 15 4 4 5 13 13 18 13 13 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 6 13 6 13 13 40 11 30 30 31 32 32 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 14 29 14 29 29 15 16 16 5 12 12 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 118.6665 106.6222 111.4851 107.3937 108.7931 102.5526 112.6473 117.0559 116.7873 111.0614 111.742 111.2457 106.6115 112.0601 110.1651 110.1346 109.0173 110.1374 105.09 113.1475 110.1445 109.5029 109.6051 109.0136 105.1094 112.936 110.3917 110.1073 107.7773 109.0181 106.3702 113.9242 106.8463 109.8247 109.2429 110.8265 105.7784 111.6151 112.5263 107.057 110.6011 108.6602 106.0931 119.8909 120.2803 119.8203 119.6426 110.7215 129.5763 120.2551 119.8816 119.8624 120.2193 120.1624 119.6179 119.5341 120.2168 120.2437 120.0729 119.8746 120.0516 120.0958 119.8532 120.0503 112.6297 112.6255 110.5838 106.9225 106.8702 106.8553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 2 2 3 3 6 6 40 40 1 1 1 30 30 30 31 31 31 32 32 32 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 7 7 10 10 29 29 1 1 16 16 1 1 15 15 13 13 33 33 13 13 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 14 14 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 11 30 11 30 11 30 15 16 15 16 15 16 5 12 9 27 28 9 27 28 10 14 29 10 14 29 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 6 27 28 6 27 28 6 27 28 7 14 29 7 14 29 7 14 29 4 5 4 5 4 5 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 39 40.1656 175.3922 -88.0148 47.2119 157.4278 -67.3456 -136.7853 42.1475 -4.0581 174.8747 109.4745 -71.5927 -1.3302 -178.784 96.1598 -143.1062 -28.8278 -41.4846 79.2495 -166.4722 -43.6449 81.3899 -162.4325 -162.675 -37.6402 78.5374 158.2294 35.1695 -79.9475 36.6705 -86.3894 158.4936 -78.799 158.1412 43.0241 -155.9311 -35.201 81.9469 -33.7156 87.0145 -155.8375 81.0988 -158.1711 -41.0231 -75.9677 164.6475 48.4844 47.39 -71.9948 171.8421 161.9353 42.5504 -73.6126 67.0367 -59.0622 -175.1348 -55.1714 178.7297 62.6571 -170.2321 63.669 -52.4036 -178.6212 4.2501 -53.0338 129.8376 64.6248 -112.5039 179.4866 -0.1931 0.5488 -179.1309 -179.5085 0.2454 -0.575 179.179 -0.1979 -179.8639 179.4818 -0.1841 0.2505 179.9264 -179.5048 0.171 -0.1273 179.5381 -179.2766 0.3888 0.101 -179.5741 179.2501 -0.4251 -150.8526 -29.8289 89.6484 30.0041 151.0279 -89.4949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 240 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11408 LenP2D= 35244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 7.19D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00163 0.00302 0.00341 0.00392 0.00529 0.00589 0.00674 0.00874 0.01555 0.01730 0.01847 0.01984 0.02018 0.02073 0.02083 0.02108 0.02113 0.02127 0.02141 0.02203 0.03187 0.03438 0.03567 0.03622 0.03896 0.04682 0.04744 0.04874 0.05051 0.05255 0.05541 0.05879 0.06517 0.07161 0.07317 0.08310 0.08546 0.08866 0.09609 0.10008 0.10545 0.11303 0.12319 0.12482 0.12527 0.12903 0.13749 0.15153 0.15756 0.15976 0.15997 0.15999 0.16000 0.16008 0.16058 0.16086 0.16152 0.16522 0.17419 0.18688 0.19670 0.21210 0.22001 0.22078 0.22424 0.23306 0.23881 0.24481 0.24953 0.25077 0.25308 0.25554 0.26740 0.27714 0.28370 0.28750 0.29116 0.30275 0.30920 0.31891 0.32166 0.32444 0.32641 0.32664 0.32756 0.32789 0.32874 0.33331 0.33434 0.33712 0.33772 0.33887 0.34038 0.34210 0.34962 0.34978 0.35661 0.36395 0.41251 0.41834 0.42815 0.43516 0.44531 0.44936 0.45099 0.45820 0.47283 0.48972 0.49390 0.55380 0.78402 0.96970 0.99299 RFO step: Lambda=-7.69036015D-08. 1 2 3 0.00174636 0.00000238 0.00000000 0.00000207 0.00000012 0.00000012 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 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 3.07852 3.10190 3.58352 3.54870 2.66264 1.88240 2.35966 2.82285 1.96566 2.76568 1.94133 1.93626 2.91669 2.91621 2.08966 2.09462 2.92343 2.09974 2.09559 2.94091 2.09126 2.08912 2.09312 2.09401 2.92572 2.09598 2.65131 2.65291 2.66972 2.06866 2.66686 2.06795 2.68242 2.68583 2.86777 2.07100 2.07116 2.08602 2.08538 2.09234 2.12077 1.83436 1.90097 1.94319 1.86065 1.77335 1.90272 1.98453 1.81825 1.96885 1.99741 1.98334 1.93309 1.97386 1.89638 1.90678 1.89844 1.92545 1.85917 1.97880 1.91390 1.91799 1.90651 1.88726 1.85516 1.97481 1.91177 1.92794 1.85889 1.90032 1.88703 2.02171 1.83662 1.86323 1.93118 1.93265 1.87006 1.94548 1.98209 1.89167 1.93934 1.86334 1.83391 2.05971 2.06684 2.15631 2.12261 1.94602 2.21396 2.05338 2.10040 2.12914 2.05297 2.10706 2.12306 2.07206 2.10646 2.10432 2.11552 2.08118 2.08648 2.11610 2.08141 2.08567 1.94767 1.94814 1.93230 1.88798 1.87147 1.87286 0.53751 2.68776 -1.79010 0.36016 2.51790 -1.61504 -2.57007 0.54481 -0.25318 2.86171 1.78311 -1.38519 0.00003 -3.10687 1.56676 -2.57771 -0.59424 -0.49880 1.63992 -2.65980 -1.03186 1.17480 -3.07756 3.00680 -1.06973 0.96110 3.03428 0.89835 -1.13481 0.92458 -1.21135 3.03867 -1.09718 3.05007 1.01690 -3.02119 -0.95021 1.12650 -0.91265 1.15832 -3.04815 1.12063 -3.09158 -1.01487 -1.15973 3.03555 0.96466 0.98030 -1.10760 3.10469 2.99217 0.90427 -1.16662 1.07383 -1.15606 3.13662 -1.02753 3.02577 1.03527 -3.05854 0.99476 -0.99575 3.11988 0.01521 -0.95342 2.22509 1.05544 -2.04923 3.12243 0.00460 0.00902 -3.10881 -3.12103 0.00585 -0.00773 3.11916 -0.00428 -3.14154 3.11313 -0.02412 0.00165 -3.14098 -3.12509 0.01547 -0.00127 3.13597 -3.11489 0.02235 0.00263 -3.13792 3.11628 -0.02427 -2.59209 -0.47716 1.60800 0.57799 2.69293 -1.50510 0.00003 -0.00013 0.00002 0.00009 -0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00001 0.00005 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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0.00084 0.00114 0.00079 0.00109 0.00087 0.00117 -0.00005 -0.00009 -0.00006 -0.00010 0.00004 0.00004 0.00004 0.00004 0.00004 0.00001 0.00008 0.00005 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00001 -0.00005 0.00002 -0.00003 0.00192 0.00192 0.00198 0.00190 0.00190 0.00196 -0.00002 -0.00011 -0.00004 0.00015 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00008 0.00002 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00016 0.00008 0.00016 0.00001 -0.00006 0.00005 -0.00003 0.00000 -0.00001 0.00003 0.00001 -0.00007 0.00003 0.00005 0.00006 0.00004 -0.00010 -0.00008 0.00007 0.00003 0.00000 -0.00001 -0.00009 0.00000 0.00009 -0.00006 -0.00005 -0.00005 0.00007 0.00000 0.00001 0.00011 0.00006 -0.00008 -0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00002 -0.00001 -0.00008 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0.00142 0.00140 0.00143 0.00139 0.00137 0.00140 -0.00009 -0.00004 0.00055 0.00013 -0.00013 0.00000 0.00004 -0.00030 -0.00003 0.00023 0.00005 0.00008 0.00006 0.00002 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00005 -0.00001 0.00001 0.00007 0.00002 -0.00017 0.00005 -0.00003 0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00007 -0.00019 0.00033 0.00022 -0.00007 -0.00026 0.00003 0.00010 -0.00013 0.00032 -0.00031 -0.00020 -0.00023 -0.00006 0.00005 0.00001 0.00015 -0.00014 -0.00001 0.00010 0.00003 -0.00007 0.00000 -0.00005 -0.00001 0.00019 0.00005 -0.00015 -0.00003 0.00000 -0.00006 0.00033 0.00008 0.00005 -0.00015 -0.00007 -0.00027 -0.00010 -0.00005 -0.00001 0.00027 -0.00004 -0.00007 -0.00015 0.00010 0.00005 -0.00001 0.00014 -0.00015 -0.00002 -0.00006 0.00009 -0.00004 0.00007 -0.00003 0.00002 0.00007 -0.00009 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00005 0.00086 0.00122 0.00093 0.00130 0.00106 0.00142 0.00134 0.00137 0.00144 0.00148 0.00155 0.00158 0.00005 0.00038 -0.00034 -0.00026 -0.00052 -0.00047 -0.00040 -0.00065 0.00266 0.00290 0.00277 0.00345 0.00369 0.00357 -0.00004 -0.00013 -0.00009 -0.00023 -0.00032 -0.00028 -0.00025 -0.00034 -0.00031 -0.00110 -0.00099 -0.00113 -0.00096 -0.00085 -0.00099 -0.00097 -0.00086 -0.00100 -0.00061 -0.00083 -0.00035 -0.00050 -0.00072 -0.00024 -0.00055 -0.00077 -0.00028 0.00086 0.00079 0.00077 0.00071 0.00064 0.00062 0.00080 0.00073 0.00071 0.00120 0.00156 0.00125 0.00160 0.00128 0.00164 0.00006 -0.00006 0.00002 -0.00009 -0.00004 0.00007 -0.00001 0.00010 -0.00004 -0.00003 0.00008 0.00008 0.00001 0.00004 -0.00010 -0.00008 0.00004 0.00003 -0.00002 -0.00002 -0.00002 -0.00005 0.00003 0.00001 0.00334 0.00332 0.00342 0.00328 0.00327 0.00336 3.07843 3.10186 3.58408 3.54883 2.66251 1.88240 2.35970 2.82255 1.96563 2.76591 1.94138 1.93634 2.91675 2.91622 2.08966 2.09462 2.92349 2.09972 2.09558 2.94086 2.09125 2.08913 2.09318 2.09403 2.92555 2.09602 2.65129 2.65292 2.66976 2.06866 2.66684 2.06795 2.68238 2.68588 2.86777 2.07099 2.07117 2.08604 2.08536 2.09234 2.12071 1.83418 1.90131 1.94341 1.86058 1.77309 1.90275 1.98463 1.81812 1.96917 1.99711 1.98314 1.93286 1.97380 1.89643 1.90680 1.89859 1.92531 1.85916 1.97890 1.91393 1.91791 1.90650 1.88720 1.85514 1.97501 1.91182 1.92778 1.85886 1.90033 1.88697 2.02204 1.83669 1.86328 1.93103 1.93258 1.86978 1.94538 1.98204 1.89166 1.93961 1.86330 1.83384 2.05956 2.06694 2.15636 2.12260 1.94616 2.21381 2.05336 2.10034 2.12924 2.05293 2.10714 2.12302 2.07208 2.10653 2.10423 2.11551 2.08118 2.08649 2.11610 2.08143 2.08565 1.94764 1.94817 1.93231 1.88796 1.87142 1.87292 0.53837 2.68898 -1.78916 0.36145 2.51895 -1.61362 -2.56873 0.54619 -0.25173 2.86318 1.78465 -1.38361 0.00007 -3.10648 1.56642 -2.57797 -0.59476 -0.49927 1.63952 -2.66045 -1.02920 1.17769 -3.07479 3.01026 -1.06604 0.96467 3.03425 0.89823 -1.13491 0.92435 -1.21167 3.03839 -1.09744 3.04973 1.01660 -3.02228 -0.95120 1.12537 -0.91362 1.15747 -3.04914 1.11966 -3.09244 -1.01587 -1.16034 3.03472 0.96431 0.97980 -1.10833 3.10445 2.99163 0.90350 -1.16691 1.07469 -1.15527 3.13739 -1.02682 3.02642 1.03589 -3.05774 0.99549 -0.99504 3.12108 0.01677 -0.95218 2.22670 1.05672 -2.04759 3.12249 0.00455 0.00904 -3.10890 -3.12107 0.00593 -0.00773 3.11926 -0.00432 -3.14157 3.11321 -0.02405 0.00166 -3.14094 -3.12519 0.01539 -0.00123 3.13601 -3.11490 0.02234 0.00261 -3.13797 3.11631 -0.02427 -2.58875 -0.47384 1.61141 0.58128 2.69619 -1.50174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000015 0.009776 0.001747 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.839868e-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 1 1 1 1 4 4 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 15 15 16 16 17 17 17 18 19 20 20 20 2 3 6 13 14 40 14 11 30 12 31 32 9 10 21 22 11 23 24 12 25 26 27 28 14 29 15 16 18 33 19 34 18 19 20 35 36 37 38 39 1.6291 1.6415 1.8963 1.8779 1.409 0.9961 1.2487 1.4938 1.0402 1.4635 1.0273 1.0246 1.5434 1.5432 1.1058 1.1084 1.547 1.1111 1.1089 1.5563 1.1066 1.1055 1.1076 1.1081 1.5482 1.1091 1.403 1.4039 1.4128 1.0947 1.4112 1.0943 1.4195 1.4213 1.5176 1.0959 1.096 1.1039 1.1035 1.1072 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 1 1 11 12 12 31 9 9 9 10 10 21 8 8 8 11 11 23 8 8 8 12 12 25 6 6 6 9 9 27 7 7 7 10 10 14 1 1 15 4 4 5 13 13 18 13 13 19 18 18 19 15 15 17 16 16 17 17 17 17 37 37 38 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 3 6 13 6 13 13 40 11 30 30 31 32 32 10 21 22 21 22 22 11 23 24 23 24 24 12 25 26 25 26 26 9 27 28 27 28 28 10 14 29 14 29 29 15 16 16 5 12 12 18 33 33 19 34 34 19 20 20 17 35 35 17 36 36 37 38 39 38 39 39 121.5114 105.1012 108.9178 111.3365 106.6072 101.6055 109.0176 113.7052 104.1778 112.8068 114.4434 113.6373 110.7581 113.0938 108.6544 109.2506 108.7724 110.3204 106.5227 113.3767 109.6584 109.8925 109.2348 108.1318 106.2926 113.1485 109.5363 110.4626 106.5066 108.8805 108.1186 115.8353 105.2303 106.7551 110.6486 110.7328 107.1463 111.468 113.5652 108.3846 111.1162 106.7613 105.0752 118.0125 118.4212 123.5472 121.6166 111.4987 126.8505 117.6502 120.3442 121.991 117.6263 120.7259 121.6423 118.7203 120.6912 120.5688 121.2103 119.2427 119.5465 121.2438 119.256 119.5002 111.5934 111.6201 110.7124 108.1731 107.2273 107.3071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 2 2 3 3 6 6 40 40 1 1 1 30 30 30 31 31 31 32 32 32 10 10 10 21 21 21 22 22 22 9 9 9 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 7 7 10 10 29 29 1 1 16 16 1 1 15 15 13 13 33 33 13 13 34 34 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 6 6 6 6 6 6 13 13 13 13 13 13 14 14 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 11 30 11 30 11 30 15 16 15 16 15 16 5 12 9 27 28 9 27 28 10 14 29 10 14 29 11 23 24 11 23 24 11 23 24 12 25 26 12 25 26 12 25 26 6 27 28 6 27 28 6 27 28 7 14 29 7 14 29 7 14 29 4 5 4 5 4 5 18 33 18 33 19 34 19 34 17 35 17 35 17 36 17 36 15 35 15 35 16 36 16 36 37 38 39 37 38 30.797 153.9973 -102.5649 20.6354 144.2649 -92.5349 -147.2544 31.2154 -14.506 163.9638 102.1644 -79.3658 0.0015 -178.0105 89.7686 -147.6918 -34.0474 -28.5792 93.9603 -152.3952 -59.1211 67.3109 -176.3313 172.2771 -61.2909 55.0669 173.8517 51.4719 -65.0201 52.9747 -69.405 174.103 -62.8639 174.7563 58.2643 -173.1012 -54.4429 64.5439 -52.2912 66.3671 -174.6461 64.2074 -177.1344 -58.1476 -66.4474 173.9244 55.271 56.1671 -63.4611 177.8855 171.4389 51.8107 -66.8427 61.5257 -66.2373 179.7151 -58.873 173.364 59.3165 -175.2415 56.9955 -57.052 178.7558 0.8715 -54.6271 127.4885 60.4721 -117.4123 178.9022 0.2637 0.5169 -178.1215 -178.8217 0.3354 -0.4427 178.7144 -0.2453 -179.9968 178.3693 -1.3822 0.0946 -179.9649 -179.0543 0.8862 -0.0729 179.6779 -178.4699 1.2808 0.1507 -179.7897 178.5497 -1.3906 -148.5161 -27.3393 92.1314 33.1166 154.2934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.21509999999984 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,17,13,12,14,7,6,4,5,2,3,1/E:(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,17.1,18.1,19.1/rA:40SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s6s9;s7s10;s1;s4s5s12;s13;s13;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s7;s7;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447736 0.000000 1.460793 2.501775 0.000000 6.450351 6.499994 5.593651 0.000000 5.549085 5.619339 4.474966 2.235742 0.000000 1.724209 2.548914 2.571512 6.551635 6.214144 0.000000 4.538896 5.343367 3.201580 3.707119 2.903964 4.869797 0.000000 3.623812 3.953226 3.203326 3.407552 3.747022 3.230675 3.093925 0.000000 3.631187 4.034531 3.702722 4.776405 5.276338 2.537131 4.255939 1.532523 0.000000 4.802261 5.343502 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6.517694 6.856806 8.798554 0.000000 3.565846 3.243896 3.687056 3.191790 3.361982 3.604250 3.488269 1.108427 2.176907 2.190449 2.849572 2.878341 5.432551 2.838121 6.307781 6.127652 8.225646 7.675019 7.527889 9.740788 1.774420 0.000000 4.153753 4.740495 4.356590 5.398853 5.962553 2.812810 4.516393 2.184196 1.111135 2.760924 2.181846 4.192275 5.612640 5.123891 6.258547 6.366410 8.132856 7.518170 7.606385 9.573689 2.564858 3.095386 0.000000 4.612619 4.570555 5.116547 4.670214 5.646127 3.491111 5.088296 2.185569 1.108937 2.869356 2.165816 4.336503 6.223834 4.785721 7.150361 6.729579 8.839617 8.416911 8.065750 10.304830 3.087349 2.502249 1.776435 0.000000 5.194560 5.733093 4.636942 3.887727 4.513132 4.639954 2.697613 2.179053 2.779376 1.106646 4.199118 2.150648 6.875212 3.486172 7.286983 7.894059 9.526841 8.658620 9.168417 11.000214 2.541122 3.100844 2.502802 3.179497 0.000000 5.677693 5.706603 5.415563 2.548375 3.945986 5.214908 3.433580 2.190076 2.872449 1.105514 4.330728 2.181191 7.510878 2.764760 8.178677 8.338857 10.279679 9.572715 9.707037 11.789650 3.090625 2.524731 3.144633 2.724434 1.791020 0.000000 3.712364 3.873233 4.810037 6.755089 7.143277 2.080278 6.373382 3.536149 2.197406 4.767564 1.107630 6.092748 4.740921 6.570181 5.774064 4.939311 6.991167 6.817212 6.134223 8.361233 3.806233 3.821347 2.551481 2.458662 4.892001 4.999053 0.000000 2.778741 2.350004 3.962666 5.721932 5.819775 2.100870 5.620429 2.814147 2.198831 4.288328 1.108100 5.330906 4.166576 5.461070 5.362828 4.392781 6.707072 6.520639 5.757812 8.158972 3.046007 2.633096 3.108413 2.558146 4.773630 4.575044 1.782811 0.000000 6.421281 6.679440 5.533769 2.649276 3.133027 6.473969 2.096680 3.509892 4.725422 2.155860 6.051885 1.109142 8.174288 2.126132 8.519497 9.249585 10.862971 9.918032 10.543165 12.341070 3.765222 3.857800 4.801816 4.970426 2.429436 2.450270 6.909938 6.293878 0.000000 2.375765 3.602130 2.832316 6.812842 6.535078 1.040181 4.970297 3.213755 2.669110 4.348630 2.125552 5.297311 3.310607 6.118874 3.832324 4.191198 5.674719 5.029062 5.303823 7.099930 2.695835 3.897694 2.513758 3.694410 4.195334 5.108450 2.643921 2.959897 6.155316 0.000000 3.952247 4.541079 2.710403 4.140082 2.990872 4.603608 1.027306 2.751889 4.109856 2.761268 4.802873 2.107503 5.507404 2.855291 5.696695 6.706335 8.076502 7.072518 7.897652 9.521348 2.052233 3.125828 4.306609 4.908613 3.052707 3.782203 5.849988 4.987253 2.992958 4.304060 0.000000 5.623441 6.119971 4.293905 4.085633 2.897423 6.253309 1.024626 4.026541 5.436386 3.412569 6.350914 2.096255 7.116101 2.798546 7.175355 8.339898 9.585036 8.502144 9.492854 10.986426 3.599043 4.337500 5.538146 6.077270 3.613239 4.242219 7.368383 6.534968 2.409228 5.881048 1.688594 0.000000 2.926264 4.348530 2.546468 8.667594 7.363917 3.920639 5.916169 5.731777 5.980918 6.759450 5.324357 6.929506 2.172234 7.529567 1.094686 3.454553 3.468806 2.198378 3.928920 4.749097 4.704708 6.099824 6.008769 7.055684 6.723485 7.763264 5.986964 5.577972 7.848489 3.706849 4.991927 6.366849 0.000000 2.943886 2.773992 4.449888 8.821898 8.047730 3.502323 7.807399 5.951199 5.647555 7.475094 4.226496 8.113816 2.176740 8.179376 3.456875 1.094314 3.467061 3.929688 2.193055 4.744187 5.503401 5.775232 6.205844 6.289612 7.839029 8.062018 4.486925 3.811265 9.192188 4.335819 6.856006 8.508134 4.344379 0.000000 4.993158 6.160076 5.017219 11.134409 9.758129 5.809651 8.421827 8.140761 8.189492 9.244414 7.271023 9.456868 3.404668 10.007841 2.170165 3.931549 2.179499 1.095924 3.438613 2.757109 7.163594 8.453249 8.186890 9.221655 9.174479 10.221590 7.702791 7.470264 10.373471 5.709377 7.500644 8.810444 2.528329 5.025565 0.000000 4.998517 5.162717 6.198989 11.247592 10.275560 5.534397 9.837274 8.291921 7.946312 9.775194 6.507650 10.350226 3.404245 10.498079 3.930777 2.169022 2.180694 3.438091 1.096011 2.755578 7.706959 8.215951 8.331012 8.646460 10.017316 10.445481 6.603796 6.258077 11.418358 6.135829 8.845540 10.456974 5.024866 2.521129 4.345526 0.000000 6.690874 7.271304 7.523996 13.184180 12.058994 7.160153 11.211813 10.062589 9.722213 11.441706 8.376020 11.950244 4.839335 12.291395 4.610808 4.117951 2.180485 3.419640 2.729771 1.103872 9.327093 10.169416 9.887318 10.539223 11.505914 12.230910 8.439393 8.353816 12.967146 7.470793 10.230979 11.756389 5.573410 4.843027 3.738886 2.534767 0.000000 6.689161 7.573864 7.147564 13.136873 11.861443 7.271534 10.723343 10.019139 9.824124 11.266963 8.650810 11.640185 4.839895 12.111436 4.104759 4.623715 2.180561 2.707977 3.437866 1.103535 9.152319 10.249165 9.864632 10.757727 11.228125 12.162024 8.843297 8.765142 12.601211 7.357937 9.773049 11.178114 4.828376 5.587595 2.494364 3.766411 1.787787 0.000000 6.645994 7.193059 7.221779 12.980534 11.582949 7.547356 10.871825 10.122997 10.053505 11.451312 8.813950 11.731284 4.808303 11.977174 4.358202 4.327228 2.171973 3.097230 3.054681 1.107221 9.286204 10.162082 10.285384 10.937626 11.582356 12.307421 9.090024 8.703772 12.754598 7.831659 9.870002 11.280532 5.209010 5.161590 3.220106 3.146110 1.780008 1.780650 0.000000 6.942692 6.332280 6.624452 0.996123 2.391297 7.295092 4.482135 4.330422 5.499835 3.842720 6.469539 3.311816 8.766242 1.972888 9.523113 9.463630 11.508685 10.891839 10.838686 13.000202 4.935659 3.699305 6.204133 5.320826 4.852050 3.468242 7.309257 6.119538 3.544544 7.489404 4.781489 4.704247 9.166512 9.066272 11.582011 11.494677 13.515208 13.532894 13.251152 0.000000 0.7055400 0.1189650 0.1132295 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= 234 234 234 234 234 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 13530 NPrTT= 67640 LenC2= 11160 LenP2D= 34273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.60D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1313.64423072537 -1313.58216002843 0.062070696942 -1314.14131388058 -0.559153852156 -1314.11184909781 0.029464782774 -1314.31994523812 -0.208096140310 -1314.36415836519 -0.044213127072 -1314.36856753781 -0.004409172613 -1314.36942534867 -0.000857810867 -1314.36944333156 -0.000017982883 -1314.36944497310 -0.000001641548 -1314.36943165197 0.000013321132 -1314.36943185236 -0.000000200390 -1314.36943195532 -0.000000102954 -1314.36943222925 -0.000000273932 -1314.36943224067 -0.000000011422 -1314.36943224092 -0.000000000251 -1314.36943224104 -0.000000000116 -1314.36943224109 -0.000000000055 -1314.36943224 18 1.310791122731e+03 -6.625363267372e+03 2.230464696529e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80527243e+00 -4.64049174e-01 -1.25859797e+00 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 16 8 8 8 8 7 7 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 1 1 1 0.059172621 -0.002603632 -0.100338965 -0.028268847 -0.136191845 0.118134030 -0.087791979 0.150113152 0.020685091 -0.022471872 -0.016274812 -0.016319901 0.028474327 0.019825122 0.061542625 -0.011492325 -0.027998753 -0.035314997 0.001925833 -0.009526952 -0.001909639 0.003735992 0.003948382 0.006999542 -0.002260970 -0.004159468 0.000036919 -0.008496682 0.001096911 -0.007716607 0.002602233 -0.017360748 -0.005804011 -0.001793148 0.017010025 -0.004014950 0.061022987 0.016850222 -0.002862065 -0.016217898 -0.008206063 -0.045064502 -0.016419926 0.012498863 -0.000549460 -0.005434411 -0.017133290 0.001270934 0.005351093 0.003146324 -0.002223469 0.002635478 -0.000470851 0.000513412 -0.000235359 -0.000998155 0.000677989 0.013650120 0.003515588 -0.000331225 -0.003047915 -0.004081539 -0.005846088 -0.000585235 -0.001013131 -0.000639297 0.001998348 0.001158745 -0.000107129 0.000638631 -0.001602772 -0.000147485 0.000831472 0.001337313 0.003412524 0.001520234 0.001846205 0.000781201 -0.000295777 0.003302482 0.003537739 0.003467275 0.005721153 -0.004179758 0.004910139 -0.009548492 0.005080454 0.005657240 0.005528747 0.004986575 0.003178987 -0.000200795 -0.002164145 -0.002956321 0.008888612 0.005113863 -0.000567937 -0.002350132 0.000042037 -0.001557836 -0.000098715 -0.000181634 0.001350057 0.004059380 -0.000431995 0.003168510 -0.003056077 -0.000388107 0.000959772 -0.003433644 -0.000861302 -0.000851183 0.003368158 -0.000920350 0.001843049 0.000491737 0.003269539 0.002651222 0.002602746 0.002232607 0.150113152 0.028098075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1314.44649416031 -1314.44651621459 -0.000022054273 -1314.44651169012 0.000004524469 -1314.44651664405 -0.000004953937 -1314.44651678835 -0.000000144296 -1314.44651681226 -0.000000023914 -1314.44651682768 -0.000000015420 -1314.44651682825 -0.000000000567 -1314.44651682834 -0.000000000088 -1314.44651682832 0.000000000020 -1314.44651683 10 1.308966918543e+03 -6.500900182207e+03 2.169844296732e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604244. IVT= 206118 IEndB= 206118 NGot= 939524096 MDV= 462638853 LenX= 462638853 LenY= 462576908 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.299664 -18.802209 -18.768659 -18.767113 -18.759535 -14.035782 -13.962991 -10.022979 -9.962933 -9.943588 -9.941447 -9.938458 -9.937673 -9.936877 -9.930270 -9.930092 -9.910120 -9.901339 -9.892257 -9.885955 -7.890771 -5.910671 -5.909014 -5.907827 -1.006680 -0.974304 -0.927492 -0.880996 -0.831530 -0.810970 -0.802051 -0.737032 -0.716773 -0.704379 -0.678572 -0.660617 -0.628696 -0.606160 -0.578034 -0.571070 -0.542678 -0.537783 -0.513359 -0.493343 -0.459182 -0.447936 -0.445232 -0.439190 -0.431263 -0.426953 -0.412606 -0.408426 -0.403059 -0.400702 -0.395056 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57.376090 57.383343 80.073722 80.072629 105.855366 105.852769 105.854176 105.842545 495.393908 1.308966918543D+03 PT9096.300S 2018-01-27T00:27:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O N N 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 H H H 1.075633 -0.539504 -0.595548 -0.423436 -0.202853 -0.554729 -0.574677 -0.387016 -0.397146 -0.390362 -0.400247 -0.217271 -0.061090 0.132005 -0.269582 -0.209698 0.484798 -0.372510 -0.377134 -0.815094 0.231914 0.227378 0.193983 0.213456 0.209287 0.227342 0.231213 0.260836 0.244785 0.317638 0.317480 0.274474 0.287852 0.271471 0.251652 0.250164 0.232354 0.232981 0.246805 0.372394 0.00000 -14.03578 -13.96299 -10.02298 -9.96293 -9.94359 -9.94145 -9.93846 -9.93767 -9.93688 -9.93027 -9.93009 -9.91012 -9.90134 -9.89226 -9.88595 -7.89077 -5.91067 -5.90901 -5.90783 -1.00668 -0.97430 -0.92749 -0.88100 -0.83153 -0.81097 -0.80205 -0.73703 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 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 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 0.74106 1.22733 0.97833 1.00462 1.14476 0.60130 1.79784 1.79592 1.79634 0.20942 0.20829 0.20991 0.70545 0.69555 0.68312 0.53954 0.30364 0.45965 1.13287 0.85890 0.97940 1.02148 1.21407 1.01617 1.03015 0.49126 0.39228 0.39334 1.13285 0.85893 0.97609 1.01605 1.19197 0.85988 1.21061 0.48155 0.31292 0.50684 1.13238 0.85937 0.95348 0.88986 1.16018 1.13774 1.14342 0.40618 0.37590 0.36740 1.13255 0.85914 0.97926 0.84365 1.11860 1.15049 1.10408 0.39201 0.40305 0.24159 1.15981 0.83048 0.86593 0.84852 1.12443 0.95595 0.82426 0.43128 0.21092 0.21016 1.15928 0.83118 0.83056 0.77201 0.93860 0.94845 1.19975 0.16586 0.20961 0.51874 1.17425 0.81422 0.71996 0.63506 0.88611 0.90018 0.88793 0.08149 0.13113 0.14123 1.17431 0.81422 0.72396 0.62129 0.86623 0.89995 0.88967 0.09119 0.17063 0.14752 1.17430 0.81418 0.72434 0.63625 0.88946 0.88600 0.88174 0.11641 0.08741 0.15380 1.17434 0.81421 0.73149 0.65592 0.81655 0.83977 0.96812 0.08960 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0.50905 0.26048 0.50954 0.26060 0.50535 0.24992 0.47360 0.15199 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 S O O O O N N 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 H H H 0.897931 -0.529923 -0.547680 -0.425921 -0.224420 -0.461748 -0.574047 -0.371567 -0.398972 -0.363889 -0.434769 -0.203044 -0.003585 0.136197 -0.257199 -0.230828 0.451254 -0.366112 -0.357865 -0.798552 0.211176 0.230158 0.198690 0.210433 0.213573 0.217717 0.248168 0.268590 0.249582 0.299725 0.307022 0.276573 0.289690 0.276241 0.244485 0.243449 0.230473 0.229859 0.244728 0.374406 0.00000 1.61956208e+00 -6.11699351e-01 -1.16646908e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1165 -1.5548 -2.9649 5.3060 -91.9123 -122.5497 -133.1344 6.3847 4.0577 0.2258 23.9532 -6.6843 -17.2689 6.3847 4.0577 0.2258 130.5184 90.8539 -15.6821 8.8932 17.6643 48.5742 -2.9752 20.1969 7.2772 -1.7575 -8868.8500 -1158.6926 -956.5221 224.3599 -229.0475 165.9278 -96.2662 -91.5000 -145.5820 -1766.1677 -1908.4943 -375.0973 -178.3435 -66.3177 142.2023 0 -1314.4465168 4.81E-9 2.851E-5 17.8086158,-4.9695773,-12.8390386,4.7468892,3.0167655,0.1678545 C01 [X(C13H20N2O4S1)] 1.6195621 -0.6116994 -1.1664691 @ -0.000114275 0.000156115 0.000000477 -0.000016757 -0.000020253 0.000017142 0.000060294 -0.000115397 -0.000003533 0.000026897 0.000033823 0.000014919 0.000003005 0.000009929 -0.000000811 -0.000046805 -0.000051056 -0.000008193 0.000013518 0.000029963 -0.000017683 -0.000007874 -0.000003992 -0.000018689 -0.000024655 -0.000003560 -0.000005129 0.000008708 0.000009521 0.000007278 0.000061838 0.000059841 -0.000000496 -0.000032369 -0.000026721 0.000038820 0.000124361 -0.000002851 0.000001450 -0.000018266 -0.000017225 -0.000022384 -0.000024266 0.000007981 0.000006562 -0.000027491 -0.000004855 -0.000013248 -0.000005926 0.000007576 -0.000006483 0.000013794 -0.000013832 -0.000014070 0.000004451 -0.000006032 0.000008306 -0.000000276 -0.000003983 -0.000002819 -0.000006971 0.000003679 0.000000823 -0.000006833 0.000010769 0.000008638 -0.000003780 -0.000001598 0.000004404 0.000002798 0.000001278 0.000002606 0.000000350 0.000006563 0.000008828 0.000001582 -0.000000486 -0.000002700 -0.000011101 -0.000015305 -0.000000840 -0.000008599 -0.000008439 -0.000005676 0.000002227 0.000009688 0.000001171 0.000012903 -0.000004031 0.000008131 0.000009892 -0.000007980 0.000001247 0.000001287 0.000005985 0.000014328 -0.000003593 -0.000006602 -0.000001409 0.000003548 -0.000003298 -0.000002610 0.000003350 -0.000006489 -0.000002575 0.000000969 -0.000005020 -0.000002642 0.000001763 -0.000006560 -0.000013682 0.000000303 -0.000003474 0.000002377 0.000003950 -0.000018365 -0.000002218 -0.000001949 0.000004692 0.000000383 280.21509999999984 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,17,13,12,14,7,6,4,5,2,3,1/E:(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,17.1,18.1,19.1/rA:40SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s6s9;s7s10;s1;s4s5s12;s13;s13;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s7;s7;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000248765 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H20N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,17,13,12,14,7,6,4,5,2,3,1/E:(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,17.1,18.1,19.1/rA:40SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s6s9;s7s10;s1;s4s5s12;s13;s13;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s7;s7;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19778.inp" -scrdir="/scratch/" chk=000248765-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 000248765 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 32 16 16 16 16 14 14 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 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 (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| 0.000321 0.000084 0.117003 0.027335 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.726210e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1707.6424634397 248 572 248 80 80 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 40 40 40 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 0 280.21509999999984 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,17,13,12,14,7,6,4,5,2,3,1/E:(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,17.1,18.1,19.1/rA:40SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s6s9;s7s10;s1;s4s5s12;s13;s13;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s7;s7;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629084 0.000000 1.641454 2.853697 0.000000 6.521213 6.114032 6.125917 0.000000 5.629809 5.302912 4.914784 2.321460 0.000000 1.896318 2.803497 2.924976 6.721725 6.449467 0.000000 4.903249 5.436294 3.706501 3.749092 2.902508 5.342467 0.000000 3.490239 3.663531 3.411240 3.617911 3.839445 3.192306 3.050867 0.000000 3.677077 3.923343 4.084302 4.801923 5.341330 2.576584 4.423200 1.543444 0.000000 4.883510 5.134018 4.431832 2.918001 3.610877 4.563057 2.496206 1.543191 2.575294 0.000000 2.846945 3.030291 3.832984 5.916809 6.105879 1.493789 5.375914 2.582684 1.547014 3.958738 0.000000 5.358955 5.578954 4.528998 2.445656 2.505000 5.531577 1.463534 2.586816 3.964456 1.556264 5.159321 0.000000 1.877894 2.857286 2.825395 8.379350 7.321831 2.924942 6.493164 5.324523 5.297295 6.689067 4.195555 7.133614 0.000000 5.660499 5.453811 5.012248 1.409010 1.248678 6.111573 2.520058 3.138450 4.586308 2.560276 5.599545 1.548224 7.466844 0.000000 2.823083 4.063800 3.044985 9.080103 7.843649 3.804079 6.662715 6.049443 6.131965 7.245363 5.218799 7.542063 1.403015 8.026855 0.000000 2.829629 3.177375 4.101602 9.160039 8.212079 3.563557 7.688475 6.165993 5.947760 7.632308 4.610439 8.183303 1.403859 8.376566 2.473096 0.000000 4.677240 5.423356 5.374330 11.156215 9.953739 5.407431 9.063684 8.101320 7.941410 9.437749 6.715009 9.847195 2.799552 10.199193 2.467604 2.468269 0.000000 4.136484 5.204269 4.443644 10.474624 9.186719 4.976906 8.033726 7.435914 7.424360 8.647117 6.398593 8.948512 2.409152 9.418607 1.412754 2.835631 1.419474 0.000000 4.139407 4.552380 5.214755 10.541498 9.497709 4.796927 8.891766 7.528606 7.273754 8.968773 5.917889 9.487538 2.408273 9.713195 2.834768 1.411240 1.421282 2.444151 0.000000 6.194328 6.886118 6.836523 12.662393 11.406330 6.863910 10.504695 9.614448 9.419037 10.941249 8.164518 11.334903 4.316891 11.689419 3.857150 3.856314 1.517557 2.552817 2.552818 0.000000 2.749278 3.289607 2.356557 4.258602 3.881038 2.810155 2.648670 1.105799 2.167220 2.168534 2.761760 2.759604 4.538997 3.433470 5.112520 5.544878 7.292241 6.517694 6.856806 8.798554 0.000000 3.565846 3.243897 3.687056 3.191790 3.361982 3.604250 3.488269 1.108426 2.176907 2.190449 2.849572 2.878341 5.432551 2.838121 6.307781 6.127652 8.225646 7.675019 7.527889 9.740788 1.774420 0.000000 4.153753 4.740496 4.356590 5.398853 5.962552 2.812811 4.516393 2.184196 1.111136 2.760924 2.181847 4.192274 5.612641 5.123891 6.258547 6.366411 8.132856 7.518170 7.606386 9.573689 2.564858 3.095386 0.000000 4.612618 4.570555 5.116546 4.670214 5.646127 3.491110 5.088297 2.185569 1.108937 2.869356 2.165816 4.336503 6.223834 4.785721 7.150361 6.729579 8.839617 8.416911 8.065750 10.304830 3.087349 2.502248 1.776435 0.000000 5.194560 5.733094 4.636941 3.887727 4.513132 4.639953 2.697613 2.179053 2.779377 1.106646 4.199118 2.150648 6.875213 3.486173 7.286983 7.894060 9.526841 8.658620 9.168417 11.000214 2.541123 3.100844 2.502801 3.179497 0.000000 5.677693 5.706603 5.415563 2.548375 3.945986 5.214908 3.433580 2.190076 2.872449 1.105514 4.330729 2.181190 7.510878 2.764760 8.178677 8.338858 10.279679 9.572715 9.707037 11.789650 3.090625 2.524731 3.144633 2.724434 1.791020 0.000000 3.712364 3.873233 4.810037 6.755088 7.143277 2.080278 6.373381 3.536149 2.197405 4.767564 1.107629 6.092748 4.740922 6.570181 5.774064 4.939311 6.991167 6.817211 6.134223 8.361233 3.806232 3.821347 2.551481 2.458662 4.892000 4.999052 0.000000 2.778741 2.350004 3.962666 5.721931 5.819774 2.100870 5.620428 2.814147 2.198831 4.288327 1.108100 5.330906 4.166576 5.461070 5.362828 4.392781 6.707072 6.520639 5.757812 8.158972 3.046007 2.633096 3.108414 2.558146 4.773630 4.575044 1.782811 0.000000 6.421281 6.679440 5.533769 2.649275 3.133027 6.473968 2.096681 3.509892 4.725422 2.155860 6.051885 1.109142 8.174288 2.126132 8.519498 9.249586 10.862971 9.918032 10.543165 12.341070 3.765222 3.857799 4.801815 4.970426 2.429436 2.450270 6.909937 6.293878 0.000000 2.375765 3.602131 2.832316 6.812842 6.535077 1.040181 4.970297 3.213755 2.669110 4.348630 2.125553 5.297311 3.310607 6.118875 3.832324 4.191198 5.674719 5.029061 5.303823 7.099930 2.695835 3.897695 2.513758 3.694410 4.195334 5.108451 2.643921 2.959898 6.155317 0.000000 3.952247 4.541079 2.710403 4.140081 2.990872 4.603608 1.027306 2.751889 4.109857 2.761268 4.802874 2.107503 5.507404 2.855291 5.696696 6.706336 8.076502 7.072519 7.897653 9.521348 2.052233 3.125828 4.306609 4.908614 3.052707 3.782203 5.849988 4.987254 2.992958 4.304061 0.000000 5.623441 6.119971 4.293904 4.085633 2.897423 6.253309 1.024626 4.026541 5.436387 3.412569 6.350915 2.096255 7.116101 2.798546 7.175356 8.339899 9.585036 8.502144 9.492854 10.986426 3.599043 4.337500 5.538147 6.077270 3.613239 4.242219 7.368383 6.534968 2.409228 5.881049 1.688594 0.000000 2.926263 4.348529 2.546468 8.667594 7.363917 3.920639 5.916169 5.731777 5.980918 6.759450 5.324358 6.929506 2.172234 7.529568 1.094686 3.454553 3.468805 2.198377 3.928920 4.749096 4.704708 6.099824 6.008770 7.055684 6.723486 7.763264 5.986964 5.577972 7.848490 3.706849 4.991928 6.366849 0.000000 2.943887 2.773992 4.449888 8.821899 8.047730 3.502323 7.807399 5.951199 5.647555 7.475094 4.226496 8.113816 2.176740 8.179377 3.456875 1.094314 3.467061 3.929688 2.193055 4.744187 5.503401 5.775232 6.205845 6.289612 7.839029 8.062018 4.486925 3.811265 9.192188 4.335819 6.856007 8.508135 4.344378 0.000000 4.993158 6.160076 5.017220 11.134409 9.758129 5.809651 8.421827 8.140761 8.189493 9.244414 7.271023 9.456868 3.404668 10.007842 2.170165 3.931549 2.179499 1.095924 3.438613 2.757108 7.163594 8.453249 8.186891 9.221655 9.174479 10.221590 7.702791 7.470264 10.373471 5.709377 7.500645 8.810444 2.528329 5.025565 0.000000 4.998517 5.162717 6.198989 11.247592 10.275560 5.534397 9.837274 8.291921 7.946312 9.775194 6.507650 10.350226 3.404244 10.498079 3.930776 2.169022 2.180694 3.438091 1.096010 2.755577 7.706958 8.215951 8.331012 8.646459 10.017315 10.445481 6.603796 6.258077 11.418357 6.135829 8.845540 10.456975 5.024865 2.521129 4.345525 0.000000 6.690873 7.271304 7.523997 13.184180 12.058994 7.160153 11.211813 10.062588 9.722212 11.441706 8.376019 11.950243 4.839335 12.291396 4.610808 4.117951 2.180484 3.419640 2.729771 1.103872 9.327093 10.169416 9.887318 10.539223 11.505913 12.230909 8.439393 8.353816 12.967146 7.470792 10.230979 11.756389 5.573409 4.843027 3.738885 2.534767 0.000000 6.689161 7.573863 7.147564 13.136873 11.861443 7.271533 10.723343 10.019139 9.824124 11.266963 8.650809 11.640184 4.839895 12.111437 4.104759 4.623715 2.180560 2.707977 3.437866 1.103536 9.152319 10.249165 9.864632 10.757726 11.228124 12.162023 8.843296 8.765142 12.601211 7.357937 9.773049 11.178114 4.828376 5.587595 2.494364 3.766410 1.787787 0.000000 6.645994 7.193059 7.221779 12.980534 11.582949 7.547356 10.871825 10.122997 10.053505 11.451312 8.813950 11.731283 4.808303 11.977174 4.358201 4.327227 2.171973 3.097230 3.054682 1.107220 9.286204 10.162082 10.285384 10.937625 11.582356 12.307421 9.090024 8.703772 12.754598 7.831659 9.870003 11.280532 5.209009 5.161590 3.220105 3.146110 1.780008 1.780650 0.000000 6.942692 6.332280 6.624451 0.996123 2.391298 7.295092 4.482135 4.330422 5.499835 3.842720 6.469539 3.311816 8.766242 1.972888 9.523113 9.463630 11.508685 10.891840 10.838686 13.000201 4.935659 3.699305 6.204133 5.320826 4.852050 3.468242 7.309257 6.119538 3.544543 7.489404 4.781490 4.704248 9.166512 9.066272 11.582011 11.494677 13.515208 13.532894 13.251152 0.000000 C13H20N2O4S 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 0 280.21509999999984 AuxInfo=1/0/N:20,8,9,10,18,19,15,16,11,17,13,12,14,7,6,4,5,2,3,1/E:(5,6)(7,8)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.3,17.1,18.1,19.1/rA:40SO1O1OO1NNCCCCCC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;s8;s8;s6s9;s7s10;s1;s4s5s12;s13;s13;;s15s17;s16s17;s17;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s7;s7;s15;s16;s18;s19;s20;s20;s20;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7055400 0.1189650 0.1132295 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= 13530 NPrTT= 67640 LenC2= 11160 LenP2D= 34273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 8.60D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 232 232 232 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1313.67173095728 -1312.91209335810 0.759637599188 -1313.89004589524 -0.977952537140 -1314.19784507877 -0.307799183530 -1314.37514520234 -0.177300123578 -1314.43667596627 -0.061530763924 -1314.44189506797 -0.005219101700 -1314.44477462185 -0.002879553882 -1314.44599850760 -0.001223885748 -1314.44611537869 -0.000116871096 -1314.44613133455 -0.000015955858 -1314.44613389351 -0.000002558961 -1314.44638691274 -0.000253019223 -1314.44638685797 0.000000054771 -1314.44638701926 -0.000000161292 -1314.44638724732 -0.000000228060 -1314.44638729393 -0.000000046610 -1314.44638729976 -0.000000005830 -1314.44638730041 -0.000000000654 -1314.44638730042 -0.000000000010 -1314.44638730044 -0.000000000022 -1314.44638730 21 1.308967509869e+03 -6.500900990988e+03 2.169844630379e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604656. IVT= 206530 IEndB= 206530 NGot= 939524096 MDV= 462638441 LenX= 462638441 LenY= 462576496 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= 30876 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484410012. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 3.51D+02 7.64D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 2.32D+02 3.55D+00. 120 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 4.77D-01 1.08D-01. 120 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 1.98D-04 1.20D-03. 77 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.13D-08 9.52D-06. 8 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.28D-12 2.30D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 8.69D-16 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 568 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.945 20.101 173.327 -1.638 15.835 154.297 383.843 25.343 368.134 -2.388 59.776 339.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3143.900S 2018-01-27T00:40:46.000+01:00 -88.29966 -18.80221 -18.76866 -18.76711 -18.75954 -14.03579 -13.96300 -10.02298 -9.96292 -9.94358 -9.94145 -9.93845 -9.93766 -9.93687 -9.93026 -9.93008 -9.91011 -9.90133 -9.89225 -9.88594 -7.89077 -5.91067 -5.90901 -5.90782 -1.00668 -0.97430 -0.92749 -0.88100 -0.83153 -0.81096 -0.80206 -0.73703 -0.71677 -0.70438 -0.67857 -0.66061 -0.62870 -0.60616 -0.57803 -0.57107 -0.54267 -0.53778 -0.51336 -0.49333 -0.45918 -0.44794 -0.44523 -0.43919 -0.43126 -0.42695 -0.41260 -0.40843 -0.40306 -0.40071 -0.39505 -0.39176 -0.39099 -0.38331 -0.37303 -0.35938 -0.34933 -0.34385 -0.33934 -0.33724 -0.32921 -0.32559 -0.31649 -0.29220 -0.28842 -0.28586 -0.26838 -0.26585 -0.25378 -0.25225 -0.24680 -0.24237 -0.24137 -0.22412 -0.21690 -0.17465 -0.09348 -0.07796 -0.06382 -0.04286 -0.01927 -0.00473 0.00631 0.04248 0.05991 0.07387 0.07802 0.08136 0.09635 0.09913 0.10925 0.11536 0.12110 0.12706 0.13160 0.13507 0.14015 0.14623 0.15008 0.15484 0.15765 0.16328 0.16498 0.17239 0.17815 0.18145 0.18615 0.19236 0.20240 0.20790 0.21495 0.21799 0.22407 0.23127 0.24415 0.25003 0.25175 0.26614 0.27067 0.27487 0.29562 0.30115 0.30526 0.30865 0.31395 0.32199 0.32760 0.33014 0.33624 0.34708 0.35238 0.35794 0.36487 0.36919 0.37705 0.37957 0.38249 0.39053 0.39469 0.40826 0.41004 0.41333 0.41746 0.42304 0.43017 0.45623 0.46320 0.47312 0.47736 0.48162 0.50009 0.50759 0.51135 0.52735 0.54029 0.55807 0.56729 0.58820 0.59986 0.60458 0.60900 0.61566 0.62821 0.64652 0.64992 0.65674 0.67334 0.70691 0.72054 0.72210 0.73826 0.75861 0.77274 0.78063 0.78911 0.80906 0.81789 0.82234 0.82952 0.83614 0.84422 0.86735 0.87630 0.88581 0.91591 0.93019 0.95300 0.95974 0.97113 0.97603 0.98232 0.99702 1.00942 1.01857 1.02402 1.04400 1.06204 1.06514 1.07233 1.07564 1.10675 1.13272 1.14893 1.15760 1.17721 1.19086 1.23449 1.23858 1.25367 1.27929 1.32878 1.32984 1.36654 1.43452 1.44381 1.46916 1.47702 1.60095 1.60733 1.69556 5.06265 5.13323 5.19563 7.38074 22.27084 22.39818 22.50623 22.51379 22.54887 22.58288 22.59198 22.62062 22.63369 22.66806 22.67871 22.69262 22.75642 31.43056 31.50001 41.42762 41.44592 41.46286 41.53675 191.62491 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 S O O O O N N 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 H H H 0.898168 -0.530016 -0.547740 -0.425912 -0.224418 -0.461909 -0.574082 -0.371389 -0.399162 -0.363441 -0.434447 -0.203276 -0.003543 0.136209 -0.257318 -0.230750 0.451353 -0.366055 -0.357969 -0.798499 0.211069 0.230092 0.198706 0.210459 0.213444 0.217595 0.248113 0.268507 0.249657 0.299724 0.307023 0.276593 0.289686 0.276222 0.244441 0.243473 0.230459 0.229835 0.244706 0.374395 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 S O O O O N N C C C C C C C C C C C C C 0.898168 -0.530016 -0.547740 -0.051517 -0.224418 -0.162185 0.009534 0.069773 0.010002 0.067599 0.082172 0.046381 -0.003543 0.136209 0.032367 0.045471 0.451353 -0.121614 -0.114496 -0.093499 0.00000 -1.62398093e+00 1.09621671e+00 -7.18803557e-01 2.58944746e+02 2.01014423e+01 1.73326650e+02 -1.63810992e+00 1.58345898e+01 1.54297198e+02 -36.9511 -14.0542 -6.1144 -3.0564 -0.0018 -0.0014 -0.0014 10.6582 16.6155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -36.6625 9.9787 16.0979 27.0579 32.8458 42.0661 48.5645 53.6900 89.6423 97.3880 129.7119 142.3463 147.1058 215.6762 219.0657 232.8622 247.8493 267.5316 276.0671 287.9195 300.7935 322.6949 333.6642 340.1174 382.9721 406.5604 407.6335 426.3120 454.4758 479.3946 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