Gaussian 09 GINC-KIMIK2021 CBGUSER 000105673 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 393.73859999999985 0 1 AuxInfo=1/0/N:16,17,21,22,23,25,20,14,13,18,15,24,19,1,10,11,12,4,6,7,5,8,9,2,3/E:(1,2)(3,4)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,22.1,23.1/rA:37ClSSOOO1O1O1O1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s2s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13201.inp" -scrdir="/scratch/" chk=000105673.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 000105673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 32 32 16 16 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 3 4 5 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 24 4 6 7 14 5 8 9 15 36 37 13 14 28 12 18 19 16 17 26 27 20 23 21 29 22 30 21 22 20 24 31 32 33 25 34 25 35 1.711 1.6944 1.43 1.4325 1.7773 1.6879 1.4394 1.4352 1.7194 0.9643 0.9676 1.4334 1.4769 1.0269 1.2559 1.435 1.4405 1.4121 1.4095 1.1174 1.115 1.3956 1.4013 1.391 1.0884 1.3903 1.0959 1.4108 1.4103 1.4079 1.4126 1.1009 1.0934 1.0947 1.3957 1.0979 1.3987 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 5 5 5 8 8 9 2 3 13 13 14 12 11 10 10 16 2 2 2 10 10 26 3 3 20 13 13 21 13 13 22 11 11 21 12 12 20 15 15 19 16 16 18 17 17 18 15 15 25 1 1 19 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 5 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 7 14 7 14 14 8 9 15 9 15 15 36 37 14 28 28 18 19 16 17 17 10 26 27 26 27 27 20 23 23 21 29 29 22 30 30 21 22 22 20 24 24 19 31 31 18 32 32 18 33 33 25 34 34 19 25 25 24 35 35 104.8153 105.7473 94.2832 122.2 113.818 111.3847 103.8613 106.2117 99.7155 121.0836 112.227 110.967 117.7249 116.4358 117.3242 113.3469 111.1303 118.1082 117.0375 118.7348 120.7859 120.2525 104.6107 111.2089 111.3688 114.0281 112.2712 103.5607 119.8161 119.5231 120.6602 119.8877 120.6383 119.4702 119.7385 120.7787 119.4129 114.3634 125.5891 120.0464 125.278 115.8065 118.8795 119.9173 120.7682 119.3134 119.9048 120.3527 119.7418 120.1612 120.0593 119.7778 120.0901 120.2526 119.6561 120.4153 118.6036 120.9794 119.472 120.3694 120.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 14 4 4 4 6 6 6 7 7 7 8 9 15 5 5 8 8 9 9 14 14 28 28 13 13 13 28 28 28 18 12 12 11 11 10 10 17 17 10 10 16 16 3 3 23 23 3 3 20 20 13 13 29 29 13 13 30 30 11 11 22 22 11 11 21 21 12 12 24 24 12 12 20 20 15 15 34 34 1 1 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 12 18 18 19 19 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 36 36 36 10 26 27 10 26 27 10 26 27 37 37 37 20 23 20 23 20 23 16 17 16 17 2 26 27 2 26 27 19 21 22 20 24 21 29 21 29 22 30 22 30 19 31 19 31 25 34 25 34 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 15 31 15 31 1 25 1 25 24 35 24 35 23 35 23 35 -56.3927 73.9439 -172.4137 174.8556 -61.6042 53.3511 66.5942 -169.8656 -54.9103 -76.3843 47.1559 162.1112 38.5655 -90.1562 154.5126 -91.8918 87.8335 17.5308 -162.7439 156.4578 -23.8169 140.2077 -45.2495 8.528 -176.9292 108.8339 -12.871 -130.2581 -118.486 119.809 2.422 179.566 179.6435 0.0302 -16.1119 166.1083 174.8069 -4.4838 0.2341 -179.0566 -174.9614 1.9793 -0.5012 176.4395 179.3354 -1.0398 -0.3867 179.238 -179.5099 0.8805 0.213 -179.3965 0.5643 -179.7132 179.8633 -0.4142 -0.0338 179.4904 -177.0166 2.5077 179.2649 -0.4593 -1.0984 179.1774 -179.5746 0.8998 0.8323 -178.6933 -177.5306 2.8392 0.1867 -179.4435 -2.3592 178.1161 179.7106 0.1859 0.1594 -179.9088 179.7713 -0.2969 -179.8922 0.1758 -0.3592 179.7088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 193 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87294 LenC2= 12232 LenP2D= 36984. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 4.84D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00370 0.00794 0.00844 0.01055 0.01222 0.01260 0.01291 0.01465 0.01779 0.01860 0.01862 0.01913 0.01953 0.01979 0.02016 0.02023 0.02041 0.02068 0.02091 0.02097 0.02110 0.02115 0.02123 0.02126 0.02129 0.02188 0.02485 0.04343 0.06214 0.07060 0.07322 0.07618 0.09883 0.10866 0.11654 0.12991 0.13371 0.14103 0.15673 0.15736 0.15850 0.15967 0.15999 0.16000 0.16003 0.16006 0.16029 0.16062 0.16143 0.16659 0.19664 0.21447 0.22062 0.22401 0.22616 0.22998 0.23362 0.23949 0.24108 0.24520 0.24994 0.25017 0.25050 0.25267 0.25823 0.27406 0.30232 0.31978 0.32112 0.32301 0.33473 0.33910 0.33982 0.34127 0.34324 0.34421 0.34437 0.34553 0.35011 0.35586 0.37523 0.40495 0.41034 0.41283 0.41642 0.41796 0.42186 0.43576 0.43927 0.44389 0.44582 0.45467 0.45685 0.45981 0.46555 0.48140 0.49455 0.51341 0.54053 0.54792 0.86101 1.00876 1.02361 1.03440 RFO step: Lambda=-3.33402928D-08. 1 2 0.00034272 0.00000009 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.41230 3.58194 3.06954 3.07828 4.15680 3.51327 3.05503 3.05816 3.54992 1.88854 1.89276 2.68258 2.59597 1.93438 2.47503 2.68850 2.69699 2.68467 2.69420 2.06935 2.06976 2.62960 2.66041 2.64979 2.07160 2.64709 2.06924 2.68672 2.69457 2.69339 2.69137 2.06943 2.06767 2.06727 2.66358 2.06725 2.66604 2.06559 1.90821 1.89119 1.57114 2.06718 1.92004 2.03782 1.89981 1.89365 1.66078 2.10773 1.92766 1.92089 1.89510 1.87915 2.19142 2.02425 2.05091 2.00076 1.99030 2.06536 2.11951 2.09832 1.92389 1.69622 1.66523 2.04806 2.02696 2.02082 2.06097 2.05076 2.17137 2.09086 2.09665 2.09564 2.08965 2.11386 2.07890 2.01324 2.18130 2.08859 2.15760 2.06302 2.06252 2.06500 2.14458 2.07352 2.10003 2.11629 2.06686 2.09864 2.11142 2.07292 2.04838 2.11230 2.12240 2.09853 2.05654 2.12808 2.09097 2.10237 2.08984 -1.34121 0.93478 2.99995 2.48758 -1.65449 0.38569 0.55661 2.69772 -1.54529 -1.86415 0.27696 2.31714 1.18636 -1.13789 -3.11293 -1.60344 1.55122 0.35702 -2.77151 2.72771 -0.40082 2.99903 -0.14365 -0.34315 2.79735 1.39683 -0.52161 -3.01843 -1.54142 2.82333 0.32650 3.13593 3.13925 0.00941 -0.04439 3.10716 -3.12494 0.00761 0.01773 -3.13291 3.11847 -0.06578 -0.02423 3.07470 -3.12779 0.00000 -0.00024 3.12755 3.12733 0.00115 -0.00029 -3.12648 0.00226 3.13921 -3.13030 0.00665 0.01072 3.13007 -3.08907 0.03028 3.13701 -0.00007 -0.01567 3.13043 3.13845 0.01861 0.00909 -3.11076 -3.13620 0.01862 -0.00457 -3.13294 -0.00796 -3.14076 -3.14014 0.01025 0.00575 -3.13986 3.13183 -0.01377 3.13923 0.00162 -0.01095 3.13462 0.00000 -0.00001 0.00003 0.00003 0.00003 0.00007 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00002 0.00005 0.00047 0.00015 -0.00004 -0.00004 0.00010 0.00001 0.00001 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0.00015 0.00020 0.00031 0.00025 0.00007 0.00005 0.00002 0.00000 -0.00007 -0.00010 -0.00002 -0.00005 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00005 0.00001 0.00008 0.00000 0.00002 -0.00004 -0.00003 -0.00001 -0.00007 0.00004 -0.00002 -0.00002 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00003 0.00007 0.00003 0.00025 0.00019 0.00004 0.00001 0.00007 -0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 -0.00006 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00008 -0.00004 -0.00032 0.00029 0.00004 -0.00006 -0.00002 0.00001 -0.00002 0.00003 0.00001 -0.00008 0.00001 0.00003 -0.00004 -0.00007 0.00005 0.00001 0.00001 -0.00002 -0.00024 0.00016 -0.00009 0.00003 0.00002 0.00006 -0.00002 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-0.00027 -0.00028 -0.00017 -0.00007 0.00045 0.00054 0.00006 0.00031 -0.00007 -0.00056 -0.00031 -0.00070 0.00003 -0.00008 -0.00014 0.00024 0.00012 0.00014 0.00010 0.00004 0.00001 -0.00009 -0.00009 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 -0.00007 -0.00005 -0.00004 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00005 0.00004 0.00006 0.00004 -0.00001 -0.00003 -0.00012 -0.00015 0.00000 -0.00002 0.00016 0.00012 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00000 0.00000 3.41232 3.58189 3.06960 3.07836 4.15752 3.51360 3.05503 3.05814 3.55009 1.88854 1.89276 2.68252 2.59592 1.93437 2.47507 2.68842 2.69701 2.68468 2.69424 2.06933 2.06975 2.62958 2.66038 2.64978 2.07161 2.64706 2.06923 2.68672 2.69459 2.69342 2.69138 2.06943 2.06767 2.06727 2.66360 2.06725 2.66603 2.06559 1.90819 1.89114 1.57142 2.06718 1.92000 2.03772 1.89983 1.89362 1.66072 2.10772 1.92767 1.92093 1.89501 1.87904 2.19154 2.02428 2.05087 2.00066 1.99035 2.06537 2.11953 2.09829 1.92366 1.69609 1.66523 2.04821 2.02698 2.02090 2.06094 2.05073 2.17144 2.09087 2.09665 2.09562 2.08967 2.11383 2.07891 2.01324 2.18131 2.08858 2.15763 2.06302 2.06249 2.06497 2.14461 2.07353 2.10004 2.11629 2.06685 2.09864 2.11142 2.07291 2.04834 2.11234 2.12240 2.09850 2.05653 2.12812 2.09096 2.10237 2.08985 -1.34129 0.93465 2.99982 2.48763 -1.65444 0.38579 0.55657 2.69769 -1.54526 -1.86404 0.27708 2.31731 1.18633 -1.13792 -3.11298 -1.60375 1.55090 0.35671 -2.77183 2.72744 -0.40110 2.99887 -0.14372 -0.34270 2.79790 1.39690 -0.52129 -3.01850 -1.54198 2.82301 0.32580 3.13595 3.13918 0.00928 -0.04415 3.10728 -3.12480 0.00772 0.01777 -3.13290 3.11837 -0.06587 -0.02423 3.07471 -3.12780 0.00001 -0.00025 3.12757 3.12735 0.00118 -0.00028 -3.12645 0.00219 3.13916 -3.13034 0.00663 0.01070 3.13007 -3.08910 0.03028 3.13700 -0.00010 -0.01561 3.13047 3.13851 0.01865 0.00908 -3.11078 -3.13633 0.01847 -0.00457 -3.13296 -0.00780 -3.14064 -3.14010 0.01025 0.00574 -3.13987 3.13181 -0.01380 3.13920 0.00159 -0.01095 3.13463 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000009 0.001634 0.000343 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.326402e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 2 3 3 3 3 4 5 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 23 23 24 25 24 4 6 7 14 5 8 9 15 36 37 13 14 28 12 18 19 16 17 26 27 20 23 21 29 22 30 21 22 20 24 31 32 33 25 34 25 35 1.8057 1.8955 1.6243 1.629 2.1997 1.8591 1.6167 1.6183 1.8785 0.9994 1.0016 1.4196 1.3737 1.0236 1.3097 1.4227 1.4272 1.4207 1.4257 1.0951 1.0953 1.3915 1.4078 1.4022 1.0962 1.4008 1.095 1.4218 1.4259 1.4253 1.4242 1.0951 1.0942 1.094 1.4095 1.0939 1.4108 1.0931 -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 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 4 4 4 6 6 7 5 5 5 8 8 9 2 3 13 13 14 12 11 10 10 16 2 2 2 10 10 26 3 3 20 13 13 21 13 13 22 11 11 21 12 12 20 15 15 19 16 16 18 17 17 18 15 15 25 1 1 19 23 23 24 2 2 2 2 2 2 3 3 3 3 3 3 4 5 10 10 10 11 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 6 7 14 7 14 14 8 9 15 9 15 15 36 37 14 28 28 18 19 16 17 17 10 26 27 26 27 27 20 23 23 21 29 29 22 30 30 21 22 22 20 24 24 19 31 31 18 32 32 18 33 33 25 34 34 19 25 25 24 35 35 109.3322 108.3573 90.02 118.4405 110.0104 116.7585 108.851 108.4979 95.1557 120.764 110.4468 110.0589 108.5812 107.6675 125.5591 115.9808 117.5087 114.6351 114.0356 118.3366 121.4387 120.2246 110.2309 97.1865 95.4106 117.3452 116.1363 115.7845 118.0851 117.5 124.4103 119.7975 120.129 120.0715 119.7283 121.115 119.1123 115.35 124.9793 119.6673 123.6215 118.2025 118.1736 118.3159 122.8756 118.8038 120.3228 121.2544 118.4223 120.2431 120.9752 118.7697 117.3636 121.0259 121.6044 120.2369 117.8311 121.9302 119.8036 120.4572 119.7388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 14 4 4 4 6 6 6 7 7 7 8 9 15 5 5 8 8 9 9 14 14 28 28 13 13 13 28 28 28 18 12 12 11 11 10 10 17 17 10 10 16 16 3 3 23 23 3 3 20 20 13 13 29 29 13 13 30 30 11 11 22 22 11 11 21 21 12 12 24 24 12 12 20 20 15 15 34 34 1 1 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 10 10 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 4 4 4 14 14 14 14 14 14 14 14 14 5 5 5 15 15 15 15 15 15 13 13 13 13 14 14 14 14 14 14 12 18 18 19 19 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 36 36 36 10 26 27 10 26 27 10 26 27 37 37 37 20 23 20 23 20 23 16 17 16 17 2 26 27 2 26 27 19 21 22 20 24 21 29 21 29 22 30 22 30 19 31 19 31 25 34 25 34 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 15 31 15 31 1 25 1 25 24 35 24 35 23 35 23 -76.8455 53.5589 171.8847 142.5279 -94.7954 22.0983 31.8912 154.5679 -88.5384 -106.8081 15.8686 132.7624 67.9736 -65.1963 -178.358 -91.8703 88.8781 20.4556 -158.796 156.286 -22.9655 171.832 -8.2304 -19.661 160.2766 80.0325 -29.886 -172.9434 -88.3168 161.7646 18.7073 179.6754 179.8659 0.5394 -2.5436 178.0274 -179.0458 0.4361 1.0157 -179.5023 178.6749 -3.7691 -1.3886 176.1674 -179.209 0.0003 -0.0136 179.1956 179.1828 0.0658 -0.0168 -179.1338 0.1293 179.8636 -179.353 0.3813 0.6142 179.3401 -176.9909 1.735 179.7374 -0.0043 -0.8977 179.3606 179.8201 1.0663 0.5206 -178.2332 -179.6911 1.0668 -0.262 -179.5041 -0.4561 -179.9521 -179.9167 0.5873 0.3294 -179.9006 179.4409 -0.7891 179.8648 0.0931 -0.6276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 393.73859999999985 AuxInfo=1/0/N:16,17,21,22,23,25,20,14,13,18,15,24,19,1,10,11,12,4,6,7,5,8,9,2,3/E:(1,2)(3,4)(19,20)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1,22.1,23.1/rA:37ClSSOOO1O1O1O1NN2N2C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s2s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.240339 0.000000 6.216370 12.792499 0.000000 10.169852 1.694418 13.865604 0.000000 6.701746 13.133620 1.687939 14.039676 0.000000 10.296190 1.429986 13.675980 2.480938 14.122604 0.000000 8.142194 1.432538 12.227846 2.498147 12.610331 2.506038 0.000000 6.904813 12.423975 1.439357 13.549701 2.466776 13.216281 11.999276 0.000000 6.853054 14.022937 1.435235 15.130029 2.502348 14.887650 13.392528 2.502950 0.000000 8.483218 2.581529 10.883079 3.858717 11.260394 3.115559 3.172508 10.325079 12.166541 0.000000 4.139500 7.418141 5.388944 8.569984 5.941806 8.313564 6.870492 5.153035 6.607571 5.657746 0.000000 2.911914 7.854702 5.229184 8.923563 5.734515 8.846078 7.109536 5.334821 6.334451 6.420440 1.255911 0.000000 7.196868 3.558986 9.480437 4.815972 9.870116 4.324345 3.632638 8.974976 10.759382 1.433384 4.228628 5.004869 0.000000 8.968906 1.777275 11.786720 2.545504 12.012382 2.693739 2.658490 11.322218 13.093213 1.476928 6.543084 7.146967 2.485845 0.000000 4.497181 11.574134 1.719354 12.635317 2.604771 12.511110 10.886070 2.626828 2.604246 9.876629 4.229132 3.782687 8.447086 10.710747 0.000000 7.286637 4.881159 8.611961 6.138344 9.060185 5.468615 5.015176 7.949356 9.907153 2.448431 3.685743 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0.47135 1.13234 0.85949 0.93766 0.93329 1.31467 1.16122 0.98547 0.55601 0.45444 0.29437 1.13255 0.85900 0.96300 1.01131 1.08317 1.16796 1.16090 0.36565 0.41128 0.37239 1.13253 0.85902 0.96089 1.00971 1.14065 1.05545 1.22059 0.38898 0.34579 0.42218 1.13252 0.85904 0.95894 1.00948 1.18745 1.01398 1.21619 0.42180 0.29431 0.45206 1.13253 0.85901 0.96164 1.00885 1.00849 1.24049 1.16568 0.28992 0.44925 0.40263 1.15927 0.83103 0.82333 0.79944 0.94580 0.96878 1.15288 0.11697 0.17902 0.42277 1.15983 0.83007 0.89586 0.83311 1.00259 1.08775 0.78917 0.15514 0.07143 0.26016 1.15981 0.83008 0.89420 0.82893 0.97467 1.08648 0.82507 0.14463 0.07517 0.26569 1.17444 0.81402 0.77135 0.33244 0.81846 0.95659 0.78613 -0.11417 -0.19181 0.19868 1.17420 0.81414 0.72554 0.78599 0.91016 0.89747 0.87743 0.16447 0.18737 0.12140 1.17417 0.81389 0.74879 0.53650 0.91925 0.89386 0.88021 -0.05420 -0.03396 0.21011 1.17430 0.81410 0.74770 0.53563 0.92294 0.92489 0.80026 0.09525 0.12814 0.25713 1.17431 0.81403 0.75027 0.55116 0.94344 0.92435 0.77873 0.06712 0.06788 0.23979 1.17436 0.81403 0.76849 0.34414 0.83599 0.93881 0.82034 0.03562 -0.11075 0.22436 1.17435 0.81391 0.76761 0.29839 0.85423 0.91397 0.82585 0.04640 -0.22631 0.17289 1.17434 0.81396 0.75259 0.57570 0.91117 0.95075 0.76040 0.00108 0.18247 0.19434 1.17441 0.81400 0.75931 0.54390 0.93966 0.93986 0.73196 0.07185 0.13602 0.21591 1.17436 0.81401 0.75457 0.55666 0.92548 0.96017 0.73527 0.02751 0.15512 0.21123 1.17438 0.81402 0.75706 0.54735 0.97261 0.89021 0.75299 0.18572 -0.06511 0.18160 1.17439 0.81381 0.75328 0.68961 0.92011 0.86062 0.81201 0.08322 0.02931 0.22677 1.17435 0.81406 0.75450 0.50779 0.90277 0.93884 0.79064 -0.06037 0.13845 0.21294 0.49287 0.19753 0.49613 0.18595 0.49704 0.19662 0.51758 0.24910 0.50713 0.19998 0.49889 0.18786 0.51119 0.22552 0.50859 0.20948 0.50607 0.21146 0.51031 0.22032 0.47762 0.12141 0.47650 0.12033 4.8027 0.2746 4.0532 6.2905 -175.9061 -158.7434 -168.6546 21.3874 15.7014 7.7275 -8.1381 9.0246 -0.8866 21.3874 15.7014 7.7275 303.4877 103.8458 45.5012 52.4025 -75.3692 190.3932 -47.7518 56.2703 20.1301 -34.5279 -24232.3742 -2501.9284 -592.0343 237.6041 730.9348 521.4650 -268.1691 127.9121 -248.3422 -3867.5709 -4050.0776 -511.2506 275.8089 55.5461 18.7721 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 0 393.73859999999985 AuxInfo=1/0/N:14,16,17,21,22,23,25,20,13,18,15,24,19,1,10,11,12,5,8,9,3;4,6,7,2/E:(2,3)(4,5)(19,20);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1;2.1,3.1,4.3/rA:37ClS3SOOO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.042529 0.000000 6.441583 12.568229 0.000000 10.721852 1.895480 14.337982 0.000000 6.875324 13.098018 1.859143 14.770554 0.000000 9.485725 1.624331 12.425673 2.875725 13.133023 0.000000 8.172464 1.628957 12.442722 2.862028 12.993996 2.795033 0.000000 7.179868 12.061406 1.616654 13.809522 2.830591 11.764715 12.129259 0.000000 7.140767 13.861667 1.618309 15.671396 2.825678 13.677971 13.643482 2.812283 0.000000 8.576797 2.969113 10.857040 4.036106 11.159365 3.329673 4.059154 10.200139 12.315546 0.000000 4.331971 7.275368 5.363970 9.006157 5.845352 7.342649 7.214608 5.087803 6.756024 5.663036 0.000000 3.023170 7.625394 5.328182 9.375608 5.811320 7.833900 7.280864 5.428149 6.558192 6.395472 1.309727 0.000000 7.305021 3.678269 9.474659 5.115276 9.807244 3.944253 4.344737 8.877049 10.921869 1.419558 4.245281 4.993582 0.000000 8.953739 2.199685 11.903318 2.904197 12.168019 3.149979 3.273933 11.355742 13.335905 1.373730 6.595458 7.136118 2.484030 0.000000 4.563306 11.262090 1.878539 13.044824 2.759169 11.257171 10.968391 2.874773 2.869361 9.797758 4.138071 3.754150 8.381785 10.713350 0.000000 7.451955 4.927416 8.583109 6.351022 8.931811 4.859709 5.660967 7.822382 10.070635 2.438836 3.705594 4.747513 1.420668 3.734580 7.712739 0.000000 6.109236 3.701136 9.148935 5.300797 9.496215 4.254325 3.795990 8.776746 10.522470 2.481741 3.785443 4.184370 1.425707 2.968440 7.831530 2.467820 0.000000 5.070989 5.949884 6.742395 7.637821 7.156489 6.073946 6.030844 6.329361 8.156594 4.245084 1.422692 2.300622 2.825996 5.181445 5.560305 2.449606 2.451009 0.000000 2.806970 9.021961 4.146556 10.789421 4.710235 9.170459 8.628453 4.556249 5.255461 7.782814 2.296723 1.427187 6.370686 8.557659 2.418527 5.986776 5.610552 3.593471 0.000000 4.119621 9.928397 2.815410 11.697935 3.518226 9.935011 9.704965 3.149138 4.095781 8.407053 2.750355 2.514144 6.991751 9.335648 1.391525 6.332202 6.475262 4.172750 1.425282 0.000000 6.463412 5.924397 7.188847 7.500921 7.580646 5.845710 6.378520 6.478223 8.673713 3.724686 2.403636 3.573539 2.442201 4.917796 6.320893 1.402207 2.835287 1.421750 4.699941 4.946346 0.000000 4.860663 4.955721 7.855595 6.637833 8.236183 5.357683 4.807369 7.602507 9.195172 3.751843 2.526501 2.786191 2.444485 4.364484 6.466482 2.835666 1.400781 1.425907 4.213217 5.129324 2.462000 0.000000 4.084161 11.838043 2.820144 13.624760 3.487690 11.923069 11.360158 4.117035 3.143806 10.622601 5.010630 4.290146 9.205348 11.421125 1.407826 8.700045 8.474495 6.394167 2.864686 2.476382 7.342408 7.075933 0.000000 1.805710 9.703590 4.636391 11.457843 5.157801 9.952904 9.088316 5.419545 5.401299 8.774514 3.597712 2.446719 7.393954 9.402242 2.757937 7.191983 6.442956 4.747066 1.424214 2.444715 5.979237 5.057658 2.440042 0.000000 2.762183 11.096310 4.130284 12.861304 4.669827 11.300004 10.464484 5.255384 4.532348 10.140213 4.774828 3.757743 8.746681 10.800712 2.406829 8.453128 7.838992 6.033108 2.478736 2.843950 7.178277 6.447257 1.409505 1.410807 0.000000 8.413940 2.576903 11.804325 3.252795 11.979828 3.856362 3.111481 11.398478 13.222895 2.113832 6.475709 6.852821 2.763012 1.095053 10.506872 4.115219 2.773594 5.114973 8.270668 9.156336 5.109181 4.106363 11.116257 9.002256 10.406014 0.000000 10.041984 2.548053 12.887518 2.501698 13.124920 3.406793 3.831152 12.281896 14.339950 2.100556 7.620984 8.208489 3.427250 1.095270 11.748949 4.527213 4.055690 6.201192 9.625944 10.365834 5.807552 5.447263 12.487088 10.490062 11.886301 1.855313 0.000000 9.366312 3.430980 11.164412 4.303001 11.506279 3.399919 4.748047 10.372584 12.633933 1.023628 6.150035 7.015456 2.082326 2.057654 10.241870 2.589696 3.354727 4.771476 8.359048 8.853449 3.979869 4.513566 11.155160 9.435721 10.770501 2.994701 2.350375 0.000000 8.497458 5.332698 9.093928 6.567906 9.422852 5.092316 6.306160 8.179677 10.600171 2.661844 4.573146 5.708985 2.187126 4.029641 8.408612 1.096246 3.461375 3.443807 6.869676 7.056819 2.169890 3.931895 9.486027 8.135771 9.347949 4.606670 4.604368 2.388741 0.000000 6.305495 3.100424 10.011887 4.634557 10.352736 3.992617 2.898286 9.732223 11.335649 2.746547 4.677040 4.853718 2.201163 2.695360 8.588113 3.465304 1.094994 3.437706 6.268651 7.271004 3.929259 2.157245 9.103146 6.920783 8.331495 2.241241 3.768629 3.718996 4.374411 0.000000 4.982234 9.653524 2.963608 11.396816 3.629385 9.570526 9.610193 2.730453 4.439239 7.903214 2.441077 2.752754 6.514102 8.940538 2.188591 5.677274 6.212537 3.786167 2.175940 1.095098 4.275559 4.964200 3.473925 3.434960 3.938954 8.864398 9.927112 8.249327 6.287775 7.117474 0.000000 6.883483 6.912672 6.575474 8.465220 6.983998 6.694578 7.426901 5.695817 8.084207 4.616688 2.572071 3.873471 3.444046 5.881649 5.967619 2.180693 3.929065 2.167813 4.738257 4.660129 1.094162 3.443682 7.129082 6.117732 7.177530 6.135314 6.703945 4.703558 2.519250 5.022776 3.807377 0.000000 3.934519 5.398090 7.807750 7.077141 8.195461 5.920347 4.912718 7.768237 9.045104 4.652594 2.775798 2.494228 3.444994 5.052747 6.241072 3.929194 2.176293 2.175187 3.854679 5.001106 3.445115 1.093950 6.643044 4.424297 5.835074 4.623804 6.146278 5.482787 5.025435 2.496776 5.073360 4.332667 0.000000 4.952941 12.919177 2.931147 14.711448 3.542299 12.983553 12.422617 4.424626 2.697190 11.706889 6.077994 5.384016 10.288679 12.514252 2.183183 9.751672 9.568359 7.472137 3.958287 3.457705 8.381748 8.169828 1.093944 3.442625 2.190778 12.207442 13.579134 12.225604 10.509780 10.192717 4.366986 8.111474 7.726590 0.000000 2.870091 11.683505 4.997914 13.426423 5.463881 11.949385 10.923724 6.230746 5.142251 10.917970 5.732595 4.617874 9.549258 11.487789 3.409212 9.360766 8.545112 6.917784 3.461214 3.936891 8.129575 7.179349 2.177937 2.171421 1.093062 11.029707 12.579092 11.596921 10.293074 8.933255 5.031833 8.195679 6.452343 2.536910 0.000000 11.122941 2.408073 14.969392 0.999372 15.471401 3.187066 2.997339 14.467625 16.253425 4.937002 9.662620 9.958737 5.932598 3.842722 13.632619 7.172025 6.003537 8.331176 11.353454 12.308391 8.268877 7.282174 14.154793 11.949102 13.341471 4.115584 3.500183 5.196450 7.420317 5.267084 12.054427 9.239546 7.631408 15.232310 13.857359 0.000000 7.874644 13.892635 2.364297 15.548745 1.001604 13.881917 13.856238 3.060739 3.033350 11.851566 6.667876 6.734375 10.526468 12.904837 3.663164 9.573126 10.305331 7.942990 5.670193 4.421403 8.244706 9.082165 4.377399 6.149015 5.618541 12.756640 13.833000 12.141122 9.979500 11.196129 4.401146 7.560508 9.102369 4.286082 6.375248 16.270017 0.000000 0.3677566 0.0521393 0.0474216 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= 268 269 270 270 270 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87294 LenC2= 12180 LenP2D= 36568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.30D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 266 267 267 267 267 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2371.23562339286 -2371.24423141514 -0.008608022278 -2371.95954345348 -0.715312038342 -2371.99692654442 -0.037383090936 -2372.18885005777 -0.191923513355 -2372.19955617270 -0.010706114930 -2372.20326156646 -0.003705393763 -2372.20371675563 -0.000455189163 -2372.20377572407 -0.000058968446 -2372.20377838408 -0.000002660008 -2372.20367876236 0.000099621723 -2372.20368580643 -0.000007044072 -2372.20368195047 0.000003855956 -2372.20368661704 -0.000004666569 -2372.20368674758 -0.000000130533 -2372.20368675033 -0.000000002758 -2372.20368675045 -0.000000000115 -2372.20368675051 -0.000000000056 -2372.20368675 18 2.367401949027e+03 -1.062060774844e+04 3.367859000573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288612 IEndB= 288612 NGot= 939524096 MDV= 939341227 LenX= 939341227 LenY= 939251982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.88954011e+00 1.08017191e-01 1.59465125e+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 17 16 16 8 8 8 8 8 8 7 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 0.026374918 -0.035126280 -0.011458199 0.009906344 0.014374160 0.134087279 0.047344835 -0.077258289 0.060659549 0.011352408 -0.006518876 0.060005691 0.002360449 -0.042877314 0.047532492 0.120147743 0.110906208 -0.128125131 -0.124890015 -0.141066636 -0.078610749 0.091610161 0.174715282 -0.014404027 -0.174616871 -0.027701632 -0.088844080 -0.006466990 0.001339878 0.029542962 0.015047720 0.054753378 0.002144376 -0.015593105 -0.049885443 -0.002330946 0.014187089 0.008914896 -0.009633609 -0.032076213 0.040909534 0.036854206 0.039103458 -0.043639062 -0.013962111 0.003034449 0.003111873 -0.000717158 0.005495623 -0.010403802 0.000700612 -0.018269162 -0.000942458 0.000151075 0.011699110 0.003986220 -0.000067768 0.006032946 0.013370254 0.004993688 -0.004915407 0.005253627 0.000401759 -0.004934103 -0.010931638 0.001655133 -0.017731702 -0.003872246 -0.000593038 -0.017830969 0.020584634 0.007949076 -0.004935234 -0.002725620 -0.001436526 0.003270903 -0.002132071 -0.013599697 0.001922536 -0.005158018 -0.012991109 -0.000386619 -0.001082961 -0.006942837 0.003183051 0.004697406 0.000284559 0.000357257 0.001308268 -0.000800981 0.000638810 -0.003169725 -0.001116973 -0.002397954 -0.001478413 0.000214971 -0.001770442 0.000773176 -0.000170615 0.001586922 0.001462166 0.000452016 0.000229068 -0.000502521 -0.000191827 0.017782121 -0.014642450 -0.011207477 -0.005853136 0.020654495 0.009575416 0.174715282 0.044734955 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2372.39288840282 -2372.39291130077 -0.000022897948 -2372.39290979353 0.000001507238 -2372.39291159106 -0.000001797533 -2372.39291187384 -0.000000282776 -2372.39291197650 -0.000000102660 -2372.39291197919 -0.000000002691 -2372.39291198044 -0.000000001251 -2372.39291198072 -0.000000000278 -2372.39291198077 -0.000000000055 -2372.39291198068 0.000000000096 -2372.39291198 11 2.364020942626e+03 -1.046027794834e+04 3.290729225527e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 288612 IEndB= 288612 NGot= 939524096 MDV= 939341227 LenX= 939341227 LenY= 939251982 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -100.729188 -88.330815 -88.282267 -18.812395 -18.795419 -18.795118 -18.790791 -18.777757 -18.777634 -14.103495 -14.071338 -14.068837 -10.016005 -10.006275 -10.003300 -9.988898 -9.986451 -9.969281 -9.964995 -9.960919 -9.959220 -9.951995 -9.949823 -9.948598 -9.945008 -9.208007 -7.921344 -7.874053 -7.034133 -7.020272 -7.019051 -5.940930 -5.940031 -5.938468 -5.894186 -5.893367 -5.889458 -1.013919 -0.980750 -0.975431 -0.940455 -0.927990 -0.911246 -0.904268 -0.885520 -0.854293 -0.821694 -0.804021 -0.772484 -0.729958 -0.728813 -0.723666 -0.690991 -0.660686 -0.648899 -0.615789 -0.613740 -0.588907 -0.571265 -0.555854 -0.539014 -0.521398 -0.506335 -0.490074 -0.487042 -0.468196 -0.463499 -0.455215 -0.453064 -0.442008 -0.439033 -0.432237 -0.422389 -0.419406 -0.418361 -0.415852 -0.398954 -0.396026 -0.391131 -0.388617 -0.376914 -0.375166 -0.366907 -0.358091 -0.352416 -0.339650 -0.330083 -0.326877 -0.296308 -0.290501 -0.285955 -0.284744 -0.276408 -0.275049 -0.270843 -0.268802 -0.266878 -0.262830 -0.256620 -0.252329 -0.249428 -0.239024 -0.223005 -0.210117 -0.153723 -0.131875 -0.123973 -0.099897 -0.091519 -0.078318 -0.068340 -0.050256 -0.037397 -0.035381 -0.018510 -0.015315 0.001954 0.003278 0.024084 0.041016 0.048575 0.062393 0.064808 0.071111 0.075090 0.093795 0.105493 0.120006 0.123498 0.125312 0.131447 0.135993 0.146958 0.152827 0.162877 0.176648 0.182100 0.188589 0.201943 0.207512 0.221201 0.233020 0.238071 0.242941 0.246234 0.258220 0.269407 0.274887 0.280041 0.291535 0.298035 0.300744 0.303224 0.310181 0.319482 0.323202 0.326719 0.330713 0.334756 0.344947 0.351048 0.354897 0.357692 0.365203 0.367289 0.371075 0.376968 0.382957 0.387169 0.389451 0.401508 0.404349 0.410169 0.414976 0.425522 0.428253 0.446109 0.448466 0.464058 0.471271 0.483828 0.487626 0.506503 0.510000 0.513753 0.521731 0.540841 0.554750 0.564466 0.568809 0.575489 0.580007 0.581857 0.585005 0.591170 0.594835 0.603520 0.608855 0.614450 0.617455 0.625380 0.630336 0.650673 0.657222 0.661996 0.681868 0.690529 0.703061 0.707194 0.716799 0.718810 0.738171 0.744721 0.748724 0.754583 0.769213 0.773943 0.783575 0.786032 0.796855 0.800324 0.812331 0.824360 0.846610 0.852416 0.866735 0.870036 0.900529 0.906857 0.914231 0.924604 0.937087 0.948097 0.954412 0.962753 0.994039 1.012670 1.037320 1.047594 1.053929 1.068085 1.072859 1.099738 1.125948 1.134937 1.150281 1.187885 1.236278 1.265085 1.284648 1.289457 1.319434 1.328603 1.372760 1.403449 1.403881 1.444814 1.484458 1.533644 1.579945 1.598082 4.996604 5.038603 5.055776 5.059732 5.072677 5.083568 5.853933 5.888553 5.898282 7.178998 7.295179 8.813338 22.223981 22.238220 22.472997 22.492213 22.516290 22.532558 22.537187 22.586424 22.619080 22.648802 22.677035 22.734672 22.737632 31.432131 31.465002 31.564855 41.343747 41.356930 41.391901 41.398595 41.437573 41.441265 191.383583 191.527716 217.716018 137.016867 121.098345 121.097924 29.119330 29.118306 29.118361 29.120196 29.119179 29.119145 22.045063 22.045237 22.045107 15.956473 15.955545 15.956784 15.952584 15.953930 15.954481 15.954580 15.953107 15.954605 15.954537 15.954310 15.954477 15.954146 21.398386 18.407922 18.405644 20.478843 20.497526 20.498674 17.470519 17.476457 17.477215 17.468078 17.473403 17.477560 2.584166 2.582909 2.084516 1.939834 2.776786 2.870128 2.767779 2.882649 1.759330 1.610319 2.306226 1.837051 1.868318 1.990329 1.668477 1.817594 2.192310 2.264587 2.348953 1.771869 1.713439 1.693952 1.907481 1.341423 1.454160 1.599579 1.905967 1.915424 1.615210 1.915164 2.032084 1.615058 1.387995 1.626003 1.360718 2.230850 1.588793 1.236285 1.386375 2.326660 1.797604 1.279515 1.939298 2.006679 1.550650 1.700908 2.026839 1.686146 1.645891 1.514477 1.716417 2.169960 2.393544 2.148388 1.592423 2.172885 2.194786 1.316001 2.311803 2.151470 1.768951 2.478323 2.320393 1.820170 2.456080 2.028274 2.043003 1.885510 3.304889 2.741746 2.201741 2.771827 1.432793 1.853376 2.504650 2.709899 2.187419 2.805818 2.882060 1.893865 3.020557 2.189332 1.491622 1.515832 1.916662 1.409123 1.387782 1.908076 1.576859 1.822936 1.473926 1.371097 1.587623 1.645421 1.502135 1.592275 1.526658 1.575584 1.629585 1.328366 1.180017 1.276633 2.007146 1.559180 2.018004 1.332644 1.452299 1.636550 1.805463 1.796687 1.533792 1.785980 1.536081 1.444663 1.536403 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 0.74385 1.22400 0.97491 1.00975 1.09583 0.92133 1.79700 1.78817 1.80200 0.22746 0.22829 0.22765 0.85333 0.73995 0.91062 0.82119 0.66101 0.95566 0.74121 1.22711 0.98020 1.00417 1.18861 0.57420 1.79370 1.79530 1.79833 0.21126 0.20869 0.20947 0.63349 0.68404 0.70903 0.52268 0.27457 0.45501 0.74108 1.22731 0.97833 1.00462 1.16440 0.54423 1.79722 1.79765 1.79482 0.20827 0.20843 0.21023 0.71093 0.71420 0.65865 0.36059 0.41362 0.47314 1.13263 0.85927 0.95980 0.95923 0.95671 1.25019 1.13412 0.34796 0.53347 0.47893 1.13266 0.85919 0.96525 0.95946 1.21736 1.17330 0.94568 0.48075 0.46365 0.37031 1.13289 0.85889 0.98208 1.01654 1.16609 1.04498 1.03978 0.48721 0.41067 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0.31635 0.85613 0.91402 0.81559 0.04904 -0.23675 0.20656 1.17435 0.81397 0.75569 0.57100 0.90704 0.96928 0.74366 -0.03460 0.19346 0.18513 1.17442 0.81402 0.75918 0.55612 0.93308 0.93626 0.73192 0.06562 0.13196 0.21437 1.17439 0.81401 0.75629 0.57355 0.91577 0.95938 0.73111 0.01531 0.14861 0.20402 1.17439 0.81405 0.75853 0.55399 0.97031 0.89132 0.74737 0.19372 -0.06700 0.20116 1.17451 0.81385 0.74814 0.72605 0.89824 0.82671 0.80385 0.07805 -0.00359 0.24126 1.17438 0.81408 0.75654 0.51858 0.89502 0.94879 0.77264 -0.05389 0.13259 0.22105 0.50657 0.20375 0.50275 0.17673 0.49038 0.17204 0.51268 0.24923 0.51090 0.21750 0.49805 0.17507 0.50998 0.22451 0.50672 0.20067 0.50512 0.20270 0.50861 0.21772 0.47521 0.15114 0.47329 0.14207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl S S O O O O O O N 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 0.018014 0.988918 0.992280 -0.612300 -0.567600 -0.535848 -0.542456 -0.496112 -0.499228 -0.290273 -0.100354 -0.086813 0.500866 -0.577239 -0.027691 -0.389782 -0.311526 0.162143 0.321435 -0.278958 -0.316951 -0.292436 -0.237842 -0.307085 -0.179781 0.289677 0.320522 0.337588 0.238093 0.271595 0.326881 0.265507 0.292608 0.292186 0.273672 0.373650 0.384641 0.00000 7.56145444e-01 4.65876142e-01 2.19366205e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9219 1.1841 5.5757 6.0154 -172.2543 -163.4883 -176.0973 27.6680 12.6463 9.0427 -1.6410 7.1250 -5.4840 27.6680 12.6463 9.0427 132.7976 128.9807 60.7149 7.3501 7.1712 205.9280 -8.9989 37.3603 44.0196 -33.6819 -22859.6957 -2912.1869 -772.6002 624.6118 -363.6745 694.6171 -159.2350 183.6649 -210.0574 -4043.4588 -4086.0060 -614.3375 458.1646 8.4831 59.2081 0 -2372.392912 5.9E-9 1.707E-5 -1.2200205,5.2972545,-4.077234,20.5704869,9.4022385,6.7229964 C01 [X(C13H12Cl1N3O6S2)] 0.7561454 0.4658761 2.1936621 @ -0.000000075 -0.000001411 0.000002302 0.000037819 0.000000082 0.000001394 -0.000013615 0.000020996 -0.000078080 -0.000007094 -0.000012634 -0.000012806 -0.000019389 -0.000008653 0.000074474 -0.000004225 0.000015421 -0.000021816 -0.000018251 -0.000035700 -0.000002208 0.000005680 0.000012774 -0.000000810 0.000013865 0.000011628 0.000009778 -0.000020524 0.000000390 -0.000036412 0.000032919 0.000025645 0.000011667 0.000002272 -0.000008050 -0.000009974 0.000024164 0.000017721 0.000003145 -0.000005807 -0.000003457 0.000056859 0.000027994 -0.000027399 0.000002091 -0.000000086 -0.000008589 -0.000000924 -0.000022314 -0.000019202 -0.000005978 -0.000034353 -0.000002140 -0.000009811 0.000007326 -0.000010312 0.000008874 -0.000012923 0.000018159 -0.000008339 0.000004666 -0.000003453 0.000001872 0.000018767 -0.000003616 0.000005223 -0.000014591 0.000016685 0.000007481 -0.000018959 0.000013962 -0.000001896 0.000008853 -0.000003091 -0.000000281 0.000003054 -0.000002099 -0.000001303 -0.000000430 -0.000004852 -0.000001903 0.000006966 -0.000010066 0.000008466 0.000001568 -0.000002114 -0.000001120 -0.000000993 -0.000002009 0.000000369 0.000000363 0.000001002 0.000002531 0.000001863 0.000000227 0.000001690 -0.000003414 -0.000002048 -0.000001486 -0.000000391 0.000006443 -0.000000942 -0.000004106 0.000005675 0.000000750 -0.000003831 -0.000006300 0.000000828 0.000007229 0.000010384 -0.000003708 393.73859999999985 AuxInfo=1/0/N:14,16,17,21,22,23,25,20,13,18,15,24,19,1,10,11,12,5,8,9,3;4,6,7,2/E:(2,3)(4,5)(19,20);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1;2.1,3.1,4.3/rA:37ClS3SOOO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000105673 EM64L-G09RevD.01 4-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H12ClN3O6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 393.73859999999985 0 1 AuxInfo=1/0/N:14,16,17,21,22,23,25,20,13,18,15,24,19,1,10,11,12,5,8,9,3;4,6,7,2/E:(2,3)(4,5)(19,20);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1;2.1,3.1,4.3/rA:37ClS3SOOO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21788.inp" -scrdir="/scratch/" chk=000105673-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 000105673 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 32 32 16 16 16 16 16 16 14 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 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 0 0 0 0 0 2 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 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| 0.000239 0.000048 0.055230 0.020497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.648016e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2433.1348597152 298 684 298 104 104 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 393.73859999999985 AuxInfo=1/0/N:14,16,17,21,22,23,25,20,13,18,15,24,19,1,10,11,12,5,8,9,3;4,6,7,2/E:(2,3)(4,5)(19,20);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1;2.1,3.1,4.3/rA:37ClS3SOOO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.042529 0.000000 6.441583 12.568229 0.000000 10.721853 1.895480 14.337983 0.000000 6.875324 13.098019 1.859142 14.770555 0.000000 9.485725 1.624332 12.425673 2.875726 13.133024 0.000000 8.172465 1.628956 12.442722 2.862028 12.993996 2.795033 0.000000 7.179867 12.061406 1.616653 13.809523 2.830591 11.764715 12.129259 0.000000 7.140767 13.861667 1.618310 15.671397 2.825677 13.677971 13.643482 2.812282 0.000000 8.576797 2.969113 10.857040 4.036107 11.159365 3.329673 4.059154 10.200139 12.315546 0.000000 4.331971 7.275368 5.363970 9.006157 5.845352 7.342649 7.214608 5.087804 6.756025 5.663036 0.000000 3.023169 7.625394 5.328183 9.375608 5.811320 7.833901 7.280864 5.428149 6.558192 6.395472 1.309728 0.000000 7.305021 3.678269 9.474659 5.115277 9.807244 3.944254 4.344737 8.877049 10.921869 1.419558 4.245281 4.993582 0.000000 8.953739 2.199685 11.903319 2.904198 12.168019 3.149979 3.273933 11.355742 13.335905 1.373731 6.595457 7.136119 2.484030 0.000000 4.563305 11.262090 1.878540 13.044824 2.759169 11.257172 10.968391 2.874772 2.869361 9.797758 4.138072 3.754150 8.381785 10.713350 0.000000 7.451954 4.927416 8.583110 6.351023 8.931811 4.859709 5.660967 7.822382 10.070636 2.438836 3.705594 4.747513 1.420668 3.734580 7.712739 0.000000 6.109237 3.701135 9.148936 5.300797 9.496216 4.254325 3.795989 8.776747 10.522471 2.481741 3.785443 4.184371 1.425707 2.968440 7.831531 2.467820 0.000000 5.070989 5.949884 6.742395 7.637822 7.156489 6.073947 6.030845 6.329361 8.156594 4.245084 1.422692 2.300622 2.825996 5.181445 5.560306 2.449606 2.451009 0.000000 2.806970 9.021961 4.146556 10.789422 4.710235 9.170459 8.628454 4.556248 5.255461 7.782814 2.296724 1.427187 6.370686 8.557659 2.418527 5.986776 5.610553 3.593471 0.000000 4.119621 9.928398 2.815410 11.697935 3.518225 9.935012 9.704965 3.149137 4.095781 8.407053 2.750356 2.514145 6.991751 9.335648 1.391525 6.332203 6.475263 4.172750 1.425282 0.000000 6.463412 5.924397 7.188847 7.500921 7.580647 5.845709 6.378520 6.478223 8.673714 3.724685 2.403636 3.573540 2.442201 4.917795 6.320893 1.402207 2.835288 1.421750 4.699941 4.946347 0.000000 4.860663 4.955722 7.855595 6.637834 8.236184 5.357684 4.807369 7.602507 9.195172 3.751843 2.526500 2.786191 2.444485 4.364484 6.466482 2.835666 1.400782 1.425907 4.213217 5.129324 2.462001 0.000000 4.084161 11.838043 2.820145 13.624761 3.487691 11.923069 11.360158 4.117035 3.143806 10.622601 5.010631 4.290146 9.205348 11.421125 1.407826 8.700045 8.474496 6.394167 2.864685 2.476382 7.342408 7.075933 0.000000 1.805709 9.703590 4.636392 11.457843 5.157801 9.952903 9.088316 5.419544 5.401299 8.774514 3.597712 2.446719 7.393953 9.402242 2.757937 7.191982 6.442956 4.747066 1.424214 2.444716 5.979237 5.057657 2.440042 0.000000 2.762183 11.096310 4.130284 12.861305 4.669826 11.300005 10.464485 5.255383 4.532348 10.140213 4.774828 3.757743 8.746681 10.800712 2.406828 8.453127 7.838993 6.033108 2.478736 2.843950 7.178278 6.447257 1.409504 1.410807 0.000000 8.413940 2.576902 11.804326 3.252794 11.979829 3.856362 3.111481 11.398478 13.222896 2.113832 6.475709 6.852821 2.763012 1.095053 10.506872 4.115219 2.773594 5.114973 8.270669 9.156337 5.109180 4.106363 11.116258 9.002256 10.406015 0.000000 10.041984 2.548053 12.887518 2.501699 13.124920 3.406792 3.831152 12.281896 14.339951 2.100556 7.620984 8.208489 3.427250 1.095270 11.748949 4.527213 4.055690 6.201192 9.625945 10.365834 5.807552 5.447263 12.487088 10.490062 11.886301 1.855313 0.000000 9.366312 3.430981 11.164412 4.303001 11.506279 3.399920 4.748048 10.372584 12.633933 1.023628 6.150035 7.015457 2.082326 2.057654 10.241871 2.589696 3.354727 4.771476 8.359049 8.853449 3.979869 4.513567 11.155160 9.435721 10.770501 2.994701 2.350375 0.000000 8.497457 5.332698 9.093928 6.567906 9.422853 5.092315 6.306159 8.179677 10.600171 2.661843 4.573146 5.708985 2.187126 4.029641 8.408612 1.096246 3.461375 3.443807 6.869676 7.056820 2.169890 3.931895 9.486027 8.135771 9.347949 4.606669 4.604368 2.388741 0.000000 6.305496 3.100424 10.011888 4.634557 10.352737 3.992617 2.898286 9.732223 11.335650 2.746547 4.677040 4.853718 2.201162 2.695360 8.588113 3.465303 1.094993 3.437706 6.268651 7.271004 3.929258 2.157245 9.103146 6.920783 8.331495 2.241242 3.768629 3.718996 4.374410 0.000000 4.982234 9.653525 2.963608 11.396817 3.629385 9.570526 9.610194 2.730452 4.439239 7.903214 2.441077 2.752754 6.514102 8.940539 2.188591 5.677274 6.212538 3.786168 2.175940 1.095097 4.275560 4.964201 3.473925 3.434959 3.938954 8.864399 9.927112 8.249327 6.287775 7.117475 0.000000 6.883483 6.912673 6.575473 8.465221 6.983998 6.694579 7.426902 5.695817 8.084207 4.616688 2.572072 3.873472 3.444047 5.881649 5.967619 2.180694 3.929066 2.167813 4.738258 4.660128 1.094162 3.443683 7.129082 6.117732 7.177529 6.135314 6.703945 4.703558 2.519251 5.022776 3.807377 0.000000 3.934519 5.398090 7.807750 7.077142 8.195461 5.920347 4.912718 7.768237 9.045104 4.652595 2.775798 2.494228 3.444994 5.052747 6.241071 3.929194 2.176293 2.175187 3.854679 5.001106 3.445115 1.093950 6.643044 4.424296 5.835074 4.623805 6.146278 5.482788 5.025435 2.496776 5.073360 4.332668 0.000000 4.952941 12.919177 2.931147 14.711448 3.542299 12.983553 12.422616 4.424626 2.697190 11.706888 6.077994 5.384015 10.288679 12.514251 2.183182 9.751671 9.568359 7.472136 3.958287 3.457704 8.381748 8.169827 1.093944 3.442625 2.190778 12.207442 13.579133 12.225604 10.509780 10.192717 4.366985 8.111473 7.726590 0.000000 2.870091 11.683505 4.997914 13.426423 5.463881 11.949386 10.923724 6.230745 5.142251 10.917970 5.732595 4.617873 9.549258 11.487789 3.409212 9.360766 8.545113 6.917784 3.461214 3.936892 8.129576 7.179349 2.177937 2.171421 1.093063 11.029707 12.579093 11.596922 10.293074 8.933256 5.031833 8.195679 6.452343 2.536910 0.000000 11.122942 2.408073 14.969393 0.999371 15.471402 3.187066 2.997340 14.467626 16.253426 4.937002 9.662621 9.958738 5.932598 3.842722 13.632620 7.172025 6.003536 8.331177 11.353454 12.308392 8.268877 7.282174 14.154794 11.949102 13.341472 4.115583 3.500183 5.196451 7.420317 5.267085 12.054428 9.239547 7.631409 15.232310 13.857360 0.000000 7.874644 13.892635 2.364297 15.548746 1.001603 13.881917 13.856238 3.060739 3.033350 11.851566 6.667876 6.734375 10.526468 12.904837 3.663164 9.573126 10.305332 7.942990 5.670193 4.421403 8.244706 9.082165 4.377399 6.149015 5.618541 12.756641 13.833000 12.141122 9.979500 11.196129 4.401146 7.560507 9.102369 4.286082 6.375248 16.270017 0.000000 C13H12ClN3O6S2 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 0 393.73859999999985 AuxInfo=1/0/N:14,16,17,21,22,23,25,20,13,18,15,24,19,1,10,11,12,5,8,9,3;4,6,7,2/E:(2,3)(4,5)(19,20);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,19.1,20.1;2.1,3.1,4.3/rA:37ClS3SOOO1O1O1O1NN2N2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s2;s3;s2;s2;s3;s3;;;s11;s10;s10;s3;s13;s13;s11;s12;s15s19;s16s18;s17s18;s15;s1s19;s23s24;s14;s14;s10;s16;s17;s20;s21;s22;s23;s25;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3677566 0.0521393 0.0474216 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= 17391 NPrTT= 87294 LenC2= 12180 LenP2D= 36568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 298 RedAO= T EigKep= 5.30D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 266 268 268 269 269 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -2371.32859953238 -2370.05775773830 1.270841794081 -2366.15615922672 3.901598511580 -2369.80888141082 -3.652722184092 -2370.18699077789 -0.378109367077 -2372.24438639790 -2.057395620006 -2372.15405281315 0.090333584752 -2369.86691841838 2.287134394768 -2369.86699527437 -0.000076855995 -2368.25182664558 1.615168628798 -2341.89342284807 26.358403797507 -2364.70924511149 -22.815822263427 -2368.39187768321 -3.682632571712 -2372.10266980584 -3.710792122632 -2372.06534567120 0.037324134637 -2371.94111327707 0.124232394128 -2372.29921264465 -0.358099367571 -2372.37666532793 -0.077452683283 -2372.38662227221 -0.009956944285 -2372.39163995826 -0.005017686044 -2372.39261772845 -0.000977770188 -2372.39275857205 -0.000140843601 -2372.39284996616 -0.000091394111 -2372.39287292338 -0.000022957220 -2372.39288553923 -0.000012615853 -2372.39289010392 -0.000004564689 -2372.39289116987 -0.000001065949 -2372.39289130254 -0.000000132674 -2372.39289131796 -0.000000015416 -2372.39289132037 -0.000000002416 -2372.39289132070 -0.000000000324 -2372.39289132067 0.000000000027 -2372.39289132071 -0.000000000037 -2372.39289132 33 2.364021124934e+03 -1.046027809034e+04 3.290729214371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 289096 IEndB= 289096 NGot= 939524096 MDV= 939340743 LenX= 939340743 LenY= 939251498 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 580000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.96D+03 4.63D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 6.18D+02 5.22D+00. 111 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 3.08D+00 2.43D-01. 111 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 5.95D-03 8.72D-03. 108 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.16D-06 1.00D-04. 28 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.89D-10 1.53D-06. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.30D-14 3.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 583 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 350.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 634.605 -17.575 274.582 -5.399 1.957 143.453 1203.053 -119.910 701.210 -37.766 -9.559 345.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4298.900S Wed Oct 4 18:29:05 2017 -100.72918 -88.33082 -88.28226 -18.81240 -18.79542 -18.79513 -18.79078 -18.77776 -18.77763 -14.10349 -14.07134 -14.06884 -10.01600 -10.00627 -10.00330 -9.98890 -9.98645 -9.96928 -9.96499 -9.96092 -9.95922 -9.95200 -9.94983 -9.94860 -9.94501 -9.20800 -7.92135 -7.87405 -7.03412 -7.02026 -7.01904 -5.94093 -5.94003 -5.93847 -5.89418 -5.89337 -5.88946 -1.01392 -0.98075 -0.97543 -0.94046 -0.92799 -0.91125 -0.90427 -0.88552 -0.85429 -0.82169 -0.80402 -0.77249 -0.72996 -0.72881 -0.72367 -0.69099 -0.66069 -0.64890 -0.61579 -0.61374 -0.58891 -0.57126 -0.55585 -0.53901 -0.52140 -0.50633 -0.49008 -0.48704 -0.46820 -0.46350 -0.45522 -0.45306 -0.44201 -0.43903 -0.43224 -0.42239 -0.41941 -0.41836 -0.41585 -0.39895 -0.39603 -0.39113 -0.38862 -0.37692 -0.37517 -0.36691 -0.35809 -0.35242 -0.33965 -0.33008 -0.32688 -0.29631 -0.29048 -0.28596 -0.28475 -0.27641 -0.27504 -0.27085 -0.26881 -0.26688 -0.26283 -0.25663 -0.25233 -0.24943 -0.23902 -0.22301 -0.21012 -0.15372 -0.13188 -0.12397 -0.09990 -0.09152 -0.07832 -0.06834 -0.05026 -0.03740 -0.03538 -0.01851 -0.01531 0.00197 0.00326 0.02409 0.04101 0.04858 0.06239 0.06481 0.07112 0.07509 0.09381 0.10549 0.12000 0.12350 0.12532 0.13145 0.13600 0.14696 0.15283 0.16288 0.17666 0.18210 0.18858 0.20196 0.20753 0.22121 0.23302 0.23806 0.24293 0.24624 0.25822 0.26943 0.27488 0.28005 0.29154 0.29805 0.30076 0.30322 0.31017 0.31949 0.32323 0.32672 0.33072 0.33477 0.34494 0.35105 0.35490 0.35770 0.36523 0.36730 0.37109 0.37698 0.38296 0.38719 0.38945 0.40152 0.40436 0.41017 0.41497 0.42552 0.42824 0.44611 0.44847 0.46407 0.47127 0.48382 0.48761 0.50650 0.51000 0.51374 0.52174 0.54085 0.55474 0.56447 0.56881 0.57546 0.58002 0.58187 0.58501 0.59116 0.59483 0.60352 0.60885 0.61444 0.61745 0.62537 0.63033 0.65068 0.65722 0.66201 0.68186 0.69053 0.70306 0.70720 0.71679 0.71880 0.73817 0.74472 0.74872 0.75459 0.76922 0.77395 0.78357 0.78602 0.79685 0.80029 0.81232 0.82439 0.84661 0.85241 0.86675 0.87005 0.90053 0.90686 0.91423 0.92461 0.93707 0.94809 0.95440 0.96273 0.99403 1.01267 1.03730 1.04760 1.05395 1.06808 1.07287 1.09975 1.12594 1.13494 1.15029 1.18786 1.23628 1.26508 1.28465 1.28945 1.31944 1.32861 1.37275 1.40347 1.40387 1.44481 1.48445 1.53360 1.57993 1.59809 4.99660 5.03861 5.05579 5.05974 5.07270 5.08360 5.85399 5.88856 5.89837 7.17901 7.29519 8.81337 22.22398 22.23822 22.47299 22.49221 22.51629 22.53255 22.53719 22.58642 22.61908 22.64881 22.67703 22.73467 22.73763 31.43213 31.46500 31.56485 41.34375 41.35694 41.39190 41.39859 41.43757 41.44127 191.38359 191.52772 217.71603 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl S S O O O O O O N 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 0.018007 0.988953 0.992229 -0.612330 -0.567574 -0.535897 -0.542457 -0.496141 -0.499182 -0.290317 -0.100355 -0.086866 0.500890 -0.577029 -0.027658 -0.389735 -0.311605 0.162117 0.321444 -0.278905 -0.316977 -0.292382 -0.237925 -0.307070 -0.179792 0.289629 0.320456 0.337574 0.238095 0.271612 0.326879 0.265515 0.292609 0.292214 0.273686 0.373646 0.384643 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 25 Cl S S O O O O O O N N N C C C C C C C C C C C C C 0.018007 0.988953 0.992229 -0.238683 -0.182932 -0.535897 -0.542457 -0.496141 -0.499182 0.047258 -0.100355 -0.086866 0.500890 0.033056 -0.027658 -0.151640 -0.039993 0.162117 0.321444 0.047974 -0.051462 0.000226 0.054289 -0.307070 0.093894 0.00000 6.95106986e-01 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