Gaussian 09 GINC-KIMIK2019 CBGUSER 000257212 EM64L-G09RevD.01 16-Feb-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 294.2217999999998 0 1 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26388.inp" -scrdir="/scratch/" chk=000257212.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 000257212 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 32 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 21 2 3 6 15 14 20 12 13 14 20 31 20 37 38 10 11 14 22 12 23 24 13 25 26 27 28 29 30 16 17 18 32 19 33 21 34 21 35 36 1.4531 1.4493 1.7383 1.7313 1.2163 1.2208 1.4896 1.4877 1.4169 1.4478 1.0284 1.3805 1.009 1.0208 1.5392 1.5384 1.5281 1.1198 1.5369 1.1128 1.107 1.5396 1.1039 1.1178 1.1137 1.1178 1.1122 1.1148 1.3976 1.399 1.3989 1.0943 1.3973 1.097 1.3987 1.0891 1.3999 1.0891 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 12 14 14 20 20 20 37 10 10 10 11 11 14 9 9 9 12 12 23 9 9 9 13 13 25 6 6 6 10 10 27 6 6 6 11 11 29 4 4 7 1 1 16 15 15 18 15 15 19 16 16 21 17 17 21 5 5 7 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 15 6 15 15 12 13 13 20 31 31 37 38 38 11 14 22 14 22 22 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 7 9 9 16 17 17 18 32 32 19 33 33 21 34 34 21 35 35 7 8 8 19 36 36 119.8078 108.8347 108.3534 105.9871 110.245 102.1529 115.0742 115.3042 111.9187 126.9374 120.0087 113.0392 118.9269 122.6726 118.1928 110.3628 109.4006 108.5458 110.1183 109.3325 109.0482 110.9945 109.7196 110.426 110.7012 110.1002 104.7273 109.9669 111.4809 110.0622 110.06 109.2801 105.8998 113.3711 107.556 109.0119 110.2944 109.9529 106.3901 112.8483 109.5389 107.6439 110.1555 110.2265 106.1825 120.2835 124.9992 114.7105 120.1506 119.5923 120.2499 119.8758 120.3951 119.7284 119.9306 120.059 120.0087 119.8784 119.9796 120.1414 119.8418 120.04 120.1174 117.5292 124.2505 118.2154 120.2217 119.9064 119.8716 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 2 2 3 3 15 15 2 2 3 3 6 6 1 1 1 13 13 13 1 1 1 12 12 12 20 20 31 31 14 14 31 31 37 37 38 38 11 11 11 14 14 14 22 22 22 10 10 10 14 14 14 22 22 22 10 10 11 11 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 17 17 1 1 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 35 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 12 13 12 13 12 13 16 17 16 17 16 17 10 27 28 10 27 28 11 29 30 11 29 30 4 9 4 9 5 8 5 8 5 7 5 7 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 4 7 4 7 4 7 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 18 32 18 32 19 33 19 33 21 34 21 34 21 35 21 35 19 36 19 36 18 36 18 36 100.3531 -32.2628 -29.7432 -162.3591 -145.2047 82.1793 -176.1189 2.9023 -43.2302 135.7911 69.0856 -111.8932 -81.5166 156.2736 41.3097 52.6647 -69.5451 175.491 79.6911 -43.4215 -158.4584 -54.3787 -177.4913 67.4718 -1.535 179.3653 179.9627 0.8629 -178.4654 2.298 0.1253 -179.1113 3.0494 -177.7696 177.7146 -3.1043 54.3313 -68.3367 176.7236 175.6423 52.9743 -61.9654 -65.4689 171.8631 56.9234 -55.6872 -178.0416 64.7558 -176.5708 61.0748 -56.1278 63.6371 -58.7173 -175.9199 -12.3945 166.6564 109.0643 -71.8848 -130.9713 48.0796 -53.0469 67.6271 -175.3519 69.0514 -170.2747 -53.2537 -175.6281 -54.9541 62.0669 56.2466 179.0157 -64.1361 179.4381 -57.7928 59.0555 -64.6677 58.1014 174.9497 179.514 -0.1783 0.4992 -179.1931 -179.4881 0.027 -0.4678 179.0473 -0.2385 -179.9759 179.4559 -0.2815 0.1753 179.8639 -179.3401 0.3485 -0.0523 -179.8764 179.6847 -0.1395 0.0839 179.9081 -179.6045 0.2197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 220 228 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 38 38 38 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= 68387 LenC2= 11358 LenP2D= 35587. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00458 0.00539 0.00575 0.00676 0.01075 0.01252 0.01277 0.01734 0.01799 0.01948 0.01975 0.02089 0.02097 0.02100 0.02105 0.02107 0.02109 0.02112 0.02113 0.02144 0.02652 0.03459 0.03881 0.04039 0.04754 0.04794 0.04894 0.05031 0.05252 0.05373 0.05666 0.05935 0.06175 0.07254 0.07876 0.08029 0.08343 0.09465 0.09749 0.09917 0.10295 0.11257 0.12333 0.12705 0.13031 0.14543 0.15322 0.15834 0.15974 0.15997 0.15999 0.16000 0.16011 0.16175 0.16250 0.16433 0.17797 0.18220 0.19289 0.20461 0.21991 0.22008 0.23207 0.23970 0.24686 0.24978 0.25143 0.25531 0.26207 0.27545 0.27805 0.28016 0.29230 0.29682 0.31630 0.31782 0.31836 0.32179 0.32278 0.32317 0.32566 0.32952 0.32991 0.33237 0.33908 0.34024 0.34323 0.34713 0.34914 0.34921 0.36535 0.41524 0.41887 0.42243 0.43028 0.43999 0.45173 0.45708 0.45825 0.46029 0.46163 0.46492 0.51479 0.69738 0.91779 0.95563 0.98822 RFO step: Lambda=-2.74281069D-07. 1 2 3 0.00167256 0.00000135 0.00000000 0.00000053 0.00000023 0.00000023 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 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 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 D99 D100 D101 D102 3.09559 3.08296 3.63905 3.57280 2.40224 2.38617 2.81920 2.81999 2.63910 2.73058 1.93385 2.58896 1.92259 1.94698 2.92636 2.94446 2.88998 2.10164 2.91966 2.08824 2.09134 2.92347 2.09211 2.08777 2.09730 2.08711 2.08774 2.09731 2.65349 2.65185 2.67166 2.06768 2.67441 2.06933 2.67604 2.06907 2.67269 2.06904 2.06995 2.12008 1.96149 1.85766 1.83710 1.90030 1.75220 1.92730 1.93133 2.00041 2.24779 2.07738 1.95801 2.05310 2.08440 2.14569 1.90568 1.94085 1.90216 1.91376 1.89314 1.90759 1.93596 1.90161 1.92853 1.93015 1.89829 1.86823 1.92687 1.93258 1.90824 1.89894 1.91282 1.88380 2.01754 1.82880 1.87611 1.93060 1.92515 1.87864 2.01420 1.89486 1.83089 1.92288 1.92502 1.86885 2.13788 2.13167 2.01329 2.06731 2.04829 2.16688 2.04964 2.11016 2.12328 2.05084 2.09733 2.13470 2.09788 2.08788 2.09741 2.09653 2.08812 2.09852 2.07347 2.20518 2.00454 2.10450 2.08895 2.08971 1.86317 -0.37053 -0.47968 -2.71338 -2.45222 1.59727 -2.95024 0.15251 -0.63692 2.46583 1.28664 -1.89379 -1.44731 2.70627 0.71111 0.74799 -1.38162 2.90641 1.43470 -0.73323 -2.72643 -0.75851 -2.92644 1.36355 -0.01899 3.09489 3.12729 -0.04201 -3.13381 0.00897 0.00335 -3.13705 0.00127 3.14156 -3.13819 0.00211 0.99345 -1.13521 3.10009 3.10749 0.97882 -1.06906 -1.07168 3.08284 1.03496 -1.00027 -3.10440 1.10540 -3.13070 1.04835 -1.02503 1.07051 -1.03363 -3.10701 -0.74971 2.41948 1.35958 -1.75441 -2.85053 0.31867 -0.87873 1.19555 -3.01121 1.23319 -2.97572 -0.89930 -3.00317 -0.92889 1.14753 0.89438 3.04758 -1.17616 3.01853 -1.11145 0.94799 -1.20855 0.94466 3.00410 3.11426 -0.01238 0.01436 -3.11228 -3.11500 0.00039 -0.01468 3.10071 -0.00308 -3.14046 3.12344 -0.01394 0.00372 3.13820 -3.11107 0.02341 -0.00702 -3.13929 3.13033 -0.00193 0.00669 3.13895 -3.12775 0.00451 0.00011 -0.00010 0.00001 -0.00020 0.00014 0.00012 -0.00006 -0.00006 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00002 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00005 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00003 0.00002 0.00003 0.00001 0.00000 0.00001 0.00000 0.00002 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-0.00005 -0.00007 0.00000 -0.00008 0.00011 -0.00005 0.00016 -0.00009 0.00005 -0.00012 0.00007 0.00005 0.00002 -0.00008 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00082 -0.00113 -0.00082 -0.00113 -0.00081 -0.00112 0.00119 0.00137 0.00134 0.00152 0.00118 0.00136 0.00028 0.00023 0.00011 0.00065 0.00060 0.00048 -0.00029 -0.00019 -0.00027 -0.00078 -0.00067 -0.00076 -0.00031 0.00079 -0.00025 0.00085 0.00120 0.00104 0.00114 0.00098 0.00010 0.00027 -0.00052 -0.00035 -0.00039 -0.00023 -0.00030 -0.00022 -0.00006 -0.00013 -0.00050 -0.00034 -0.00041 0.00024 0.00012 0.00022 0.00052 0.00039 0.00050 0.00032 0.00020 0.00030 -0.00243 -0.00353 -0.00240 -0.00350 -0.00217 -0.00327 -0.00001 0.00015 0.00013 -0.00007 0.00009 0.00007 -0.00013 0.00003 0.00001 0.00030 0.00026 0.00012 0.00040 0.00036 0.00022 0.00035 0.00031 0.00017 0.00027 0.00019 0.00007 -0.00001 -0.00030 -0.00033 -0.00010 -0.00014 -0.00002 -0.00001 0.00006 0.00007 0.00008 0.00007 0.00012 0.00011 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00038 0.00000 -0.00078 -0.00108 0.00004 0.00006 -0.00009 -0.00005 -0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00020 -0.00014 0.00016 0.00004 0.00003 0.00002 -0.00003 -0.00005 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00009 0.00008 -0.00008 0.00002 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00029 0.00011 -0.00027 0.00018 -0.00025 0.00034 0.00015 -0.00008 0.00002 -0.00008 0.00006 -0.00002 -0.00008 0.00010 0.00008 -0.00050 0.00000 0.00060 0.00005 -0.00021 0.00004 0.00004 0.00004 -0.00019 0.00006 0.00000 0.00000 0.00008 -0.00003 0.00003 0.00002 -0.00010 -0.00014 0.00009 -0.00005 0.00002 0.00002 0.00007 -0.00023 0.00003 0.00015 0.00007 0.00002 -0.00003 0.00002 0.00002 -0.00001 -0.00005 0.00029 -0.00024 0.00014 -0.00019 0.00005 0.00012 -0.00005 -0.00008 0.00000 -0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00003 0.00002 -0.00188 -0.00215 -0.00176 -0.00203 -0.00178 -0.00205 0.00097 0.00113 0.00107 0.00123 0.00072 0.00088 0.00028 0.00027 0.00018 0.00071 0.00070 0.00060 -0.00042 -0.00037 -0.00042 -0.00094 -0.00089 -0.00095 -0.00012 0.00124 -0.00017 0.00119 0.00124 0.00103 0.00129 0.00108 0.00004 0.00027 -0.00053 -0.00030 -0.00039 -0.00020 -0.00025 0.00009 0.00028 0.00022 -0.00049 -0.00030 -0.00035 0.00013 0.00004 0.00013 0.00032 0.00024 0.00033 0.00020 0.00012 0.00021 -0.00018 -0.00153 -0.00001 -0.00136 0.00028 -0.00108 0.00002 0.00006 0.00017 -0.00004 0.00000 0.00011 -0.00010 -0.00007 0.00004 0.00052 0.00045 0.00047 0.00064 0.00056 0.00058 0.00055 0.00047 0.00049 0.00023 0.00014 0.00005 -0.00005 -0.00028 -0.00027 -0.00010 -0.00009 0.00001 0.00000 0.00011 0.00009 0.00010 0.00010 0.00009 0.00009 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 -0.00002 -0.00005 -0.00002 3.09597 3.08296 3.63826 3.57171 2.40228 2.38623 2.81911 2.81994 2.63909 2.73051 1.93383 2.58897 1.92259 1.94698 2.92656 2.94432 2.89015 2.10168 2.91969 2.08826 2.09131 2.92342 2.09209 2.08774 2.09730 2.08710 2.08774 2.09731 2.65358 2.65193 2.67159 2.06770 2.67437 2.06934 2.67605 2.06907 2.67268 2.06904 2.06994 2.12000 1.96178 1.85777 1.83683 1.90048 1.75194 1.92765 1.93148 2.00032 2.24780 2.07730 1.95807 2.05308 2.08431 2.14579 1.90576 1.94034 1.90216 1.91436 1.89319 1.90738 1.93600 1.90165 1.92857 1.92996 1.89836 1.86823 1.92687 1.93266 1.90821 1.89897 1.91284 1.88371 2.01741 1.82889 1.87606 1.93062 1.92517 1.87870 2.01397 1.89489 1.83104 1.92295 1.92505 1.86882 2.13790 2.13169 2.01329 2.06726 2.04858 2.16664 2.04978 2.10997 2.12334 2.05097 2.09728 2.13463 2.09788 2.08787 2.09743 2.09654 2.08808 2.09854 2.07349 2.20516 2.00454 2.10445 2.08897 2.08973 1.86130 -0.37267 -0.48144 -2.71541 -2.45399 1.59522 -2.94927 0.15364 -0.63585 2.46706 1.28737 -1.89291 -1.44702 2.70654 0.71129 0.74870 -1.38092 2.90701 1.43428 -0.73360 -2.72686 -0.75945 -2.92733 1.36260 -0.01911 3.09613 3.12712 -0.04082 -3.13258 0.01000 0.00464 -3.13597 0.00131 -3.14135 -3.13871 0.00181 0.99307 -1.13541 3.09984 3.10757 0.97910 -1.06883 -1.07217 3.08254 1.03460 -1.00014 -3.10436 1.10553 -3.13038 1.04859 -1.02470 1.07071 -1.03351 -3.10681 -0.74989 2.41795 1.35957 -1.75577 -2.85025 0.31759 -0.87871 1.19561 -3.01105 1.23315 -2.97572 -0.89919 -3.00327 -0.92895 1.14757 0.89490 3.04803 -1.17569 3.01916 -1.11089 0.94857 -1.20800 0.94513 3.00459 3.11449 -0.01225 0.01441 -3.11233 -3.11528 0.00012 -0.01479 3.10061 -0.00307 -3.14046 3.12355 -0.01384 0.00382 3.13831 -3.11098 0.02351 -0.00704 -3.13933 3.13033 -0.00196 0.00665 3.13894 -3.12779 0.00449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000027 0.006650 0.001673 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.791486e-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 1 1 1 1 4 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 21 2 3 6 15 14 20 12 13 14 20 31 20 37 38 10 11 14 22 12 23 24 13 25 26 27 28 29 30 16 17 18 32 19 33 21 34 21 35 36 1.6381 1.6314 1.9257 1.8906 1.2712 1.2627 1.4919 1.4923 1.3966 1.445 1.0233 1.37 1.0174 1.0303 1.5486 1.5581 1.5293 1.1121 1.545 1.105 1.1067 1.547 1.1071 1.1048 1.1098 1.1045 1.1048 1.1098 1.4042 1.4033 1.4138 1.0942 1.4152 1.095 1.4161 1.0949 1.4143 1.0949 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 12 14 14 20 20 20 37 10 10 10 11 11 14 9 9 9 12 12 23 9 9 9 13 13 25 6 6 6 10 10 27 6 6 6 11 11 29 4 4 7 1 1 16 15 15 18 15 15 19 16 16 21 17 17 21 5 5 7 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 3 6 15 6 15 15 12 13 13 20 31 31 37 38 38 11 14 22 14 22 22 12 23 24 23 24 24 13 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 7 9 9 16 17 17 18 32 32 19 33 33 21 34 34 21 35 35 7 8 8 19 36 36 121.4719 112.3853 106.436 105.2582 108.8789 100.3935 110.4264 110.657 114.6148 128.7886 119.0254 112.1855 117.6338 119.4271 122.9389 109.1876 111.2023 108.986 109.6506 108.4689 109.2966 110.9224 108.9544 110.4964 110.5895 108.7641 107.0416 110.4014 110.7289 109.3343 108.8015 109.5967 107.9339 115.5968 104.7825 107.4933 110.6151 110.303 107.638 115.4054 108.5674 104.9021 110.1729 110.2958 107.0771 122.4915 122.1355 115.3532 118.4481 117.3582 124.1529 117.4356 120.9034 121.6553 117.5047 120.168 122.3094 120.1998 119.6268 120.1729 120.1221 119.6403 120.2364 118.801 126.3476 114.8514 120.5787 119.6878 119.7314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D99 D100 D101 2 2 3 3 15 15 2 2 3 3 6 6 1 1 1 13 13 13 1 1 1 12 12 12 20 20 31 31 14 14 31 31 37 37 38 38 11 11 11 14 14 14 22 22 22 10 10 10 14 14 14 22 22 22 10 10 11 11 22 22 9 9 9 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 1 1 17 17 1 1 16 16 15 15 32 32 15 15 33 33 16 16 34 34 17 17 35 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 15 15 15 15 15 15 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 20 20 20 20 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 12 13 12 13 12 13 16 17 16 17 16 17 10 27 28 10 27 28 11 29 30 11 29 30 4 9 4 9 5 8 5 8 5 7 5 7 12 23 24 12 23 24 12 23 24 13 25 26 13 25 26 13 25 26 4 7 4 7 4 7 6 27 28 6 27 28 6 27 28 6 29 30 6 29 30 6 29 30 18 32 18 32 19 33 19 33 21 34 21 34 21 35 21 35 19 36 19 36 18 36 18 106.752 -21.2296 -27.4836 -155.4652 -140.5016 91.5168 -169.0362 8.7382 -36.4927 141.2817 73.7193 -108.5063 -82.9245 155.0578 40.7437 42.8569 -79.1608 166.5251 82.202 -42.0112 -156.2132 -43.4593 -167.6725 78.1255 -1.0881 177.3241 179.1807 -2.4071 -179.5544 0.5141 0.1918 -179.7398 0.0728 -180.0017 -179.8048 0.1208 56.9206 -65.0428 177.6223 178.0458 56.0824 -61.2525 -61.4029 176.6336 59.2987 -57.311 -177.8691 63.3348 -179.3757 60.0661 -58.73 61.3356 -59.2225 -178.0186 -42.9553 138.6263 77.8982 -100.5203 -163.3232 18.2583 -50.3473 68.5001 -172.5299 70.6564 -170.4962 -51.5263 -172.0687 -53.2213 65.7486 51.244 174.6137 -67.3889 172.9489 -63.6814 54.316 -69.2447 54.125 172.1224 178.4339 -0.7095 0.8226 -178.3208 -178.4766 0.0223 -0.8413 177.6575 -0.1765 -179.935 178.96 -0.7985 0.2133 179.8059 -178.2511 1.3414 -0.4024 -179.868 179.3548 -0.1108 0.3832 179.8486 -179.2068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2217999999998 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.453057 0.000000 1.449256 2.511040 0.000000 5.433966 4.906788 5.731033 0.000000 8.382874 7.665988 9.158966 4.105775 0.000000 1.738289 2.600749 2.551409 4.922078 7.522936 0.000000 6.238741 5.686871 6.941853 2.285858 2.284775 5.327414 0.000000 7.827800 7.061720 8.315266 2.689829 2.300658 7.255247 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-0.00865 0.15092 -0.04129 1.17438 0.81402 0.75760 0.52413 0.88173 0.80065 0.93484 0.01977 0.16528 0.15463 1.17438 0.81403 0.75472 0.54634 0.90431 0.78995 0.92570 0.08915 0.14448 0.14569 1.17439 0.81413 0.75790 0.50995 0.89171 0.80053 0.92923 0.08653 0.15767 0.08277 1.17438 0.81413 0.75722 0.51274 0.88137 0.80519 0.93528 0.01467 0.18954 0.11817 1.17447 0.81443 0.79396 0.12377 0.82838 0.88025 0.79432 0.12842 0.08867 0.14483 1.17442 0.81412 0.76057 0.52393 0.90451 0.79622 0.90905 0.15843 0.19959 -0.02023 0.50866 0.26538 0.50518 0.23068 0.51114 0.26560 0.51506 0.27799 0.50029 0.21698 0.50975 0.26462 0.50283 0.22539 0.51126 0.24477 0.50919 0.26347 0.48746 0.18019 0.51088 0.21958 0.50729 0.20195 0.51670 0.23897 0.51673 0.23794 0.51679 0.24067 0.49396 0.16998 0.47376 0.14979 4.1509 3.6831 1.9499 5.8820 -127.1464 -139.2147 -126.0946 25.1738 -6.4142 2.5633 3.6722 -8.3961 4.7240 25.1738 -6.4142 2.5633 233.7620 -33.1645 52.1833 6.5906 -74.0831 24.4986 14.9312 -17.4913 14.2184 -49.0540 -10030.5538 -1008.6658 -955.3287 1056.9245 -269.8442 -112.5400 153.0097 -296.1409 113.3655 -1991.3310 -1755.7940 -329.4063 264.8782 -157.7438 47.1740 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 0 294.2217999999998 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638117 0.000000 1.631432 2.852278 0.000000 5.419398 4.955268 5.782923 0.000000 8.869042 8.502724 9.495511 4.231459 0.000000 1.925700 2.965542 2.832572 4.935552 7.705355 0.000000 6.566582 6.314050 7.168693 2.339580 2.332461 5.437629 0.000000 8.013952 7.437204 8.469031 2.700019 2.349889 7.300633 2.372512 0.000000 4.209951 4.300193 4.834941 2.454176 4.783140 2.990027 2.473502 4.411995 0.000000 3.549045 4.028585 3.689221 2.935398 5.983785 2.569893 3.692382 5.300188 1.548562 0.000000 3.543355 3.311327 4.640051 3.178006 5.542521 2.569256 3.384020 5.145750 1.558139 2.532170 0.000000 2.817665 3.859493 2.966022 4.411711 7.210408 1.491855 4.936396 6.762730 2.548316 1.545020 2.958817 0.000000 2.821828 3.124537 4.090046 4.577578 6.845456 1.492275 4.706930 6.642193 2.549841 2.957038 1.547035 2.511386 0.000000 5.336716 5.083915 5.860946 1.271211 3.659559 4.423975 1.396551 2.899747 1.529314 2.539655 2.523736 3.907545 3.895419 0.000000 1.890642 2.830294 2.869175 7.181941 10.328282 2.931979 8.078108 9.682670 5.709675 5.209498 4.816021 4.146672 3.653419 6.965764 0.000000 2.841738 4.115865 3.221024 8.117785 11.180045 3.500151 8.912382 10.641987 6.467344 5.788288 5.789412 4.479639 4.486907 7.827691 1.404165 0.000000 2.825293 3.024093 4.040173 7.698722 10.712191 3.866646 8.559494 10.073724 6.357348 6.123986 5.188447 5.233759 4.120223 7.508937 1.403298 2.480599 0.000000 4.152968 5.227343 4.586622 9.437200 12.357958 4.749273 10.134095 11.913897 7.722287 7.144466 6.934487 5.804019 5.550610 9.105185 2.408281 1.413784 2.844972 0.000000 4.143603 4.429001 5.191211 9.084048 11.941447 5.024505 9.829326 11.415207 7.632630 7.418108 6.447261 6.400294 5.262660 8.836572 2.409669 2.846772 1.415239 2.458336 0.000000 7.852694 7.440065 8.419793 2.985171 1.262706 6.843920 1.444962 1.370020 3.876813 4.994708 4.675807 6.327114 6.076375 2.562533 9.406046 10.294733 9.818989 11.520915 11.103054 0.000000 4.663395 5.350701 5.409871 9.862524 12.703410 5.383349 10.543673 12.261432 8.230850 7.855082 7.213544 6.636251 5.875515 9.549940 2.773170 2.453215 2.451981 1.416100 1.414325 11.884755 0.000000 4.860370 5.151698 5.492392 3.323509 4.623484 3.290677 2.530349 4.789925 1.112139 2.180710 2.182329 2.792448 2.783716 2.167890 6.154433 6.764954 6.834116 7.949680 8.009346 3.963654 8.501522 0.000000 3.269444 3.488457 3.277527 2.644182 6.359458 2.933468 4.084826 5.269775 2.175052 1.105050 2.795430 2.192954 3.373327 2.741661 5.106700 5.816170 5.961653 7.204837 7.323321 5.240905 7.856162 3.089085 0.000000 4.495715 5.065964 4.338921 3.176368 5.893372 3.490093 3.766533 5.260700 2.196123 1.106688 3.504571 2.170685 3.957476 2.807437 6.134374 6.563758 7.137321 7.926109 8.404470 4.956511 8.745184 2.519452 1.778398 0.000000 4.488912 4.072047 5.700129 3.553212 5.093267 3.491652 3.226780 4.985989 2.207848 3.504878 1.107099 3.963200 2.173240 2.780430 5.554107 6.567824 5.719132 7.600307 6.888253 4.384875 7.735942 2.523422 3.811455 4.366960 0.000000 3.232622 2.573141 4.318843 2.939644 5.960683 2.906590 3.823750 5.138113 2.188207 2.788581 1.104802 3.351213 2.181836 2.747217 4.661871 5.786325 4.937248 6.960030 6.279964 4.956138 7.166270 3.094964 2.596544 3.809369 1.788717 0.000000 3.729395 4.834641 3.896684 5.009640 7.200661 2.074197 5.058867 7.092301 2.874709 2.196885 3.447045 1.109841 2.861501 4.280372 4.750785 4.876991 5.840743 6.087136 6.877968 6.470002 6.978969 2.668766 3.109924 2.475052 4.279694 4.098501 0.000000 2.777666 4.048763 2.320639 5.014071 8.102848 2.106184 5.828341 7.477325 3.506124 2.188855 3.918971 1.104451 3.421932 4.716174 4.075018 4.199402 5.322093 5.563921 6.447414 7.165962 6.544511 3.827211 2.485475 2.548936 4.973451 4.107390 1.787282 0.000000 2.811916 2.831518 4.335767 5.265559 7.551557 2.120697 5.501154 7.297787 3.511477 3.931646 2.189218 3.433663 1.104785 4.703598 3.214506 4.227439 3.333168 5.126566 4.426407 6.793036 5.204980 3.812654 4.153810 4.980893 2.535844 2.485377 3.846451 4.192838 0.000000 3.737768 4.211931 4.893922 5.155771 6.778442 2.076172 4.793170 6.948259 2.858991 3.427269 2.194585 2.854248 1.109849 4.250872 4.293565 4.897474 4.771195 5.836256 5.732760 6.181204 6.198539 2.639373 4.102192 4.251790 2.479488 3.100805 2.761760 3.837993 1.781137 0.000000 6.747137 6.644731 7.425197 3.241071 2.444890 5.380189 1.023347 3.254802 2.594505 3.912817 3.463378 4.924842 4.570578 2.093905 8.109413 8.861996 8.599044 10.022908 9.794511 2.062011 10.441682 2.212662 4.528913 3.981013 3.182455 4.155508 4.838363 5.897803 5.395457 4.419684 0.000000 2.956685 4.472214 2.852672 7.967619 11.057219 3.389414 8.768891 10.517376 6.296385 5.417977 5.879704 4.029902 4.631963 7.672159 2.178772 1.094170 3.463201 2.195373 3.940580 10.165599 3.454949 6.549075 5.502591 6.050500 6.755487 5.939749 4.359862 3.553712 4.630938 4.986318 8.716679 0.000000 2.915937 2.500287 4.295197 7.191334 10.208263 4.021485 8.123221 9.477501 6.089976 6.021069 4.790636 5.385133 3.987056 7.083707 2.170907 3.458747 1.095043 3.939160 2.204240 9.297703 3.458636 6.669188 5.757343 7.088994 5.227042 4.386517 6.087232 5.591649 3.095935 4.766832 8.237823 4.345828 0.000000 5.015859 6.217635 5.214937 10.244043 13.107845 5.464667 10.884790 12.726510 8.452717 7.788584 7.786603 6.364497 6.365631 9.876156 3.406128 2.174412 3.939849 1.094906 3.449306 12.295224 2.182373 8.601133 7.912098 8.474570 8.474259 7.879437 6.526720 6.029764 6.040930 6.543194 10.729559 2.529394 5.033963 0.000000 5.000957 4.999370 6.135569 9.661154 12.405108 5.884020 10.377665 11.888799 8.306770 8.228306 7.005769 7.306461 5.916705 9.433523 3.407153 3.941620 2.175850 3.449991 1.094888 11.593987 2.181439 8.698431 8.101271 9.253970 7.317343 6.791991 7.794257 7.425417 4.964911 6.379544 10.349170 5.035381 2.542238 4.353058 0.000000 5.758706 6.404255 6.465978 10.934274 13.683299 6.424223 11.556363 13.301916 9.266671 8.921475 8.226221 7.673347 6.864948 10.597282 3.868537 3.442626 3.442235 2.177534 2.176409 12.897264 1.095368 9.492380 8.946217 9.800998 8.691622 8.203607 7.954025 7.577838 6.160738 7.110520 11.417713 4.360013 4.366596 2.508924 2.508916 0.000000 8.986783 8.345403 9.426196 3.643849 2.592871 8.313705 3.300544 1.017389 5.427411 6.299438 6.124399 7.772903 7.631837 3.917123 10.658966 11.639658 11.012841 12.908930 12.353287 2.050614 13.231400 5.772181 6.235605 6.214729 5.901910 6.082493 8.093731 8.469288 8.255147 7.927094 4.091145 11.522713 10.378412 13.731589 12.793712 14.268568 0.000000 7.281075 6.667023 7.661091 1.898214 3.248609 6.751602 2.517728 1.030297 4.013515 4.713638 4.713916 6.213221 6.214242 2.499037 9.010065 9.986688 9.424285 11.284867 10.796360 2.079778 11.646741 4.603843 4.511122 4.734048 4.730984 4.538202 6.678107 6.843518 6.851248 6.662669 3.524796 9.857417 8.824002 12.108330 11.291055 12.704507 1.799031 0.000000 0.8482185 0.1056598 0.1038600 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= 235 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 68387 LenC2= 11164 LenP2D= 34744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.08D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1366.58295430643 -1366.36062729433 0.222327012104 -1367.07693724277 -0.716309948436 -1367.18196779712 -0.105030554356 -1367.28539977057 -0.103431973448 -1367.30589176623 -0.020491995660 -1367.30781500436 -0.001923238136 -1367.30805741225 -0.000242407885 -1367.30807187048 -0.000014458227 -1367.30807349182 -0.000001621345 -1367.30803738802 0.000036103805 -1367.30803766793 -0.000000279916 -1367.30803763290 0.000000035027 -1367.30803795357 -0.000000320665 -1367.30803796473 -0.000000011160 -1367.30803796581 -0.000000001084 -1367.30803796590 -0.000000000085 -1367.30803796589 0.000000000009 -1367.30803797 18 1.363533408411e+03 -6.962804352800e+03 2.355158917952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63310425e+00 1.44905221e+00 7.67166317e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 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 1 1 1 1 1 0.017221567 0.103427764 0.048069464 -0.076034785 -0.011402689 -0.165721126 0.029849340 -0.152438195 0.095813770 -0.008142702 -0.070950498 -0.008360725 -0.033646637 0.050765158 -0.016867637 -0.027116777 0.028258323 0.030506418 0.004897872 -0.009255681 0.001132504 0.010803287 -0.004517649 0.003678136 -0.004903639 -0.003477648 0.006051898 -0.000777723 -0.008473365 -0.001989621 0.002660204 -0.001663719 -0.012593231 0.006035755 -0.009037893 0.011837198 0.007469999 0.008010431 -0.003957461 -0.002709185 0.070288542 0.007569911 0.049029207 0.031325383 -0.007521924 -0.002101610 -0.006280153 0.014771017 -0.012637490 -0.001623950 -0.013645251 0.003195708 -0.000948887 0.006842942 0.003985686 0.003139090 -0.005459531 0.025199428 -0.039311904 0.013342705 0.009656019 0.006514137 -0.003236049 0.000315098 -0.001925888 -0.004478770 0.000729459 0.004655389 0.001554992 0.000610695 0.002011620 0.001211408 -0.000436766 0.003710867 0.001156406 -0.001012227 0.003981102 0.007065674 0.002037597 0.000388948 -0.003936341 -0.002758268 0.006975325 -0.004782943 -0.001584933 -0.002728981 0.002407759 0.001569042 -0.004479417 -0.001014861 -0.002448218 -0.004351070 -0.001339519 -0.001438758 -0.000696698 0.000354675 -0.000631743 -0.001051351 0.001605760 0.001925545 0.000107821 0.003224361 0.000436397 0.001257422 -0.003475838 0.002676874 0.001649347 -0.000361466 -0.008010205 0.005643487 -0.003622238 0.006086887 0.002505478 0.004167534 0.165721126 0.030317177 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1367.38140779169 -1367.38652352685 -0.005115735162 -1367.38653349782 -0.000009970966 -1367.38650429584 0.000029201975 -1367.38654621165 -0.000041915801 -1367.38655153426 -0.000005322609 -1367.38698988448 -0.000438350221 -1367.38699030335 -0.000000418876 -1367.38699007190 0.000000231455 -1367.38699033945 -0.000000267554 -1367.38699036328 -0.000000023832 -1367.38699036625 -0.000000002965 -1367.38699036682 -0.000000000568 -1367.38699036689 -0.000000000068 -1367.38699036689 -0.000000000008 -1367.38699037 15 1.361739274249e+03 -6.840135909923e+03 2.295296274866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.296539 -18.770622 -18.768786 -18.766661 -18.742068 -14.058129 -14.045598 -14.020045 -10.043069 -10.030942 -9.967861 -9.951629 -9.943290 -9.942844 -9.941807 -9.938980 -9.938176 -9.937997 -9.937396 -9.916094 -9.910998 -7.887889 -5.907905 -5.906063 -5.904820 -0.985808 -0.974161 -0.961742 -0.882403 -0.863360 -0.856654 -0.830760 -0.812818 -0.750228 -0.722060 -0.709172 -0.707411 -0.655020 -0.629092 -0.591512 -0.581842 -0.578889 -0.560832 -0.555662 -0.524701 -0.507198 -0.494854 -0.478269 -0.463724 -0.454011 -0.442426 -0.439583 -0.427442 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0.520672 0.531723 0.555077 0.567664 0.577951 0.585274 0.589109 0.595527 0.601494 0.625926 0.630828 0.643311 0.687080 0.689014 0.694172 0.712381 0.733311 0.739578 0.752101 0.763829 0.774203 0.778025 0.790482 0.802704 0.814114 0.821132 0.833175 0.840852 0.857781 0.865928 0.884373 0.895533 0.918917 0.943539 0.952577 0.958440 0.971817 0.976107 0.988406 1.006666 1.008114 1.017345 1.039626 1.057231 1.068820 1.074235 1.101640 1.107736 1.123345 1.145036 1.155512 1.192624 1.202142 1.210464 1.218430 1.233783 1.252207 1.312508 1.364817 1.367945 1.421184 1.447469 1.463399 1.482766 1.599371 1.632200 1.701217 5.076813 5.150707 5.177103 7.409949 22.254000 22.367227 22.391744 22.502494 22.525312 22.537362 22.560927 22.606568 22.611733 22.642608 22.655459 22.668319 22.742916 31.429969 31.448333 31.463004 41.432603 41.448773 41.528951 41.543323 191.653709 121.098042 29.118829 29.118778 29.117153 29.117968 22.044122 22.048516 22.045665 15.960341 15.956888 15.953620 15.957866 15.954851 15.957596 15.954750 15.956986 15.956220 15.955892 15.956274 15.956883 15.956935 18.406859 17.468620 17.475056 17.476761 2.339568 2.553818 2.572622 2.842590 2.334550 1.820256 2.048261 1.537498 1.576802 1.792136 1.626719 1.456352 2.127460 1.987357 1.436983 1.635575 1.545270 1.661268 1.697196 1.366659 1.470046 1.319290 1.372728 1.624402 1.538022 1.806134 1.513444 1.307079 1.255898 1.262794 1.334675 1.199418 1.825275 1.908531 1.954668 1.495823 1.596073 1.939387 1.218908 1.650962 1.574510 1.555569 1.377458 1.166173 1.249935 1.461579 1.959747 1.276711 1.391640 1.886430 2.101241 2.225015 2.335297 2.387036 2.067735 2.368631 1.960961 3.007331 1.958257 1.947559 1.663180 2.711563 2.739182 2.768933 2.403006 1.316117 1.586041 1.693152 1.391677 1.353414 1.296191 1.318706 1.264342 1.262509 1.502076 1.239282 1.751344 1.267422 1.413372 1.391992 1.790475 1.398464 1.472839 1.379162 1.395877 1.751112 1.513106 1.389645 1.587932 1.044618 1.275287 1.441798 1.253074 1.402861 1.396279 1.472311 1.278743 1.282295 1.397923 1.537612 1.603219 1.856633 1.543516 1.518510 1.666790 1.433935 1.851581 2.292848 1.567437 1.904437 1.808052 1.793094 1.621747 1.713755 1.927515 1.774074 1.882146 1.984783 1.855260 2.174313 1.725093 2.116137 1.936993 2.306468 2.389503 2.058478 2.206598 1.918074 2.486674 2.506969 2.625843 2.621541 2.959196 2.288861 2.092249 2.169460 2.120748 2.314413 2.390554 2.240769 2.384756 2.749346 2.563959 2.369020 1.976706 2.143342 2.196901 2.573036 2.563137 2.699898 2.487127 2.512027 2.490455 2.649712 2.548470 2.698359 2.552489 2.705347 2.628476 2.813310 2.755184 2.644647 2.673288 2.887120 2.748196 2.932022 2.844117 2.918628 2.806304 2.969149 3.094156 2.913117 3.023174 2.980154 3.041058 3.015993 3.037829 2.986217 2.964031 2.978344 2.911243 2.673578 2.733245 2.735681 2.721347 2.682270 2.819293 2.854759 2.782184 2.933383 2.832958 3.271853 2.770621 3.439424 3.814239 3.738044 3.344343 3.193212 3.769951 4.663331 5.105892 5.177325 13.871403 13.827845 13.861236 29.756600 57.407414 57.397183 57.408672 57.407196 57.405932 57.406019 57.411856 57.394822 57.396382 57.394653 57.373732 57.389475 57.382687 80.074881 80.075808 80.071779 105.854529 105.851695 105.846370 105.844638 495.422146 1.361739274249D+03 PT7058.600S 2018-02-16T14:52:19.000+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 S 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 H H H H H 1.084235 -0.557128 -0.551236 -0.222100 -0.250409 -0.344740 -0.446547 -0.622449 -0.185725 -0.418984 -0.421530 -0.443648 -0.426619 0.233168 -0.020053 -0.227029 -0.288739 -0.204815 -0.202681 0.228497 -0.220607 0.225962 0.264139 0.223263 0.206954 0.282732 0.225630 0.271782 0.243966 0.227335 0.332357 0.269537 0.290760 0.244339 0.245330 0.242536 0.336068 0.376449 0.00000 -14.05813 -14.04560 -14.02004 -10.04307 -10.03094 -9.96786 -9.95163 -9.94329 -9.94284 -9.94181 -9.93898 -9.93818 -9.93800 -9.93740 -9.91609 -9.91100 -7.88789 -5.90790 -5.90606 -5.90482 -0.98581 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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 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-0.01956 0.51497 0.28381 0.50719 0.22260 0.51179 0.27031 0.51254 0.27506 0.50562 0.21392 0.50902 0.25304 0.50569 0.20784 0.51215 0.23486 0.50929 0.25535 0.48877 0.17374 0.50851 0.21673 0.50553 0.19908 0.51385 0.24454 0.51388 0.24348 0.51434 0.24703 0.48867 0.16965 0.46465 0.14944 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 S 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 H H H H H 0.910475 -0.527613 -0.530355 -0.270949 -0.277521 -0.242125 -0.423918 -0.617444 -0.170432 -0.423780 -0.411767 -0.474745 -0.453527 0.248216 0.021195 -0.238774 -0.282205 -0.204162 -0.204878 0.238698 -0.217452 0.201227 0.270207 0.217899 0.212404 0.280460 0.237932 0.286471 0.252994 0.235357 0.337489 0.274756 0.295394 0.241603 0.242640 0.238632 0.341684 0.385912 0.00000 1.60775531e+00 1.68094548e+00 6.81104495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0865 4.2725 1.7312 6.1604 -131.2288 -139.9980 -125.2310 24.6064 -0.1929 -1.2637 0.9238 -7.8454 6.9216 24.6064 -0.1929 -1.2637 338.1633 -26.3107 45.5267 -1.3653 -76.8097 -15.6587 -0.1811 -5.9964 7.6928 -30.9117 -11817.5179 -960.7337 -864.8571 1214.2449 129.9346 -154.4722 72.7612 -168.4206 34.3781 -2171.7310 -1809.8174 -299.8442 125.6316 -99.2247 0.9484 0 -1367.3869904 9.72E-9 5.638E-5 0.6868334,-5.8328481,5.1460146,18.2942199,-0.1433918,-0.9394973 C01[X(C13H17N3O4S1)] 1.6077553 1.6809455 0.6811045 @ 0.000240111 0.000017123 0.000118395 -0.000034003 -0.000020034 -0.000103636 -0.000025962 0.000087474 -0.000041906 -0.000004079 -0.000141799 -0.000030614 -0.000071226 0.000103242 -0.000010849 -0.000083964 -0.000050611 -0.000013798 -0.000039836 -0.000010547 0.000010279 -0.000062095 -0.000025809 -0.000031818 0.000061483 0.000034786 -0.000006396 -0.000060465 -0.000034827 0.000005755 0.000000744 0.000009832 0.000019192 0.000084120 0.000072237 -0.000034153 0.000064012 -0.000029256 0.000093801 -0.000009300 0.000180746 -0.000035146 -0.000272089 -0.000122509 -0.000021632 0.000094018 0.000029217 0.000004915 0.000055126 0.000028858 0.000015844 -0.000039768 -0.000020630 0.000011728 -0.000005635 -0.000000517 0.000012783 0.000122203 -0.000118296 0.000043215 0.000005687 0.000005454 -0.000020141 -0.000016333 0.000012575 0.000009230 0.000017908 -0.000003116 -0.000003439 0.000003345 0.000000813 -0.000009406 0.000006464 -0.000016083 0.000000046 -0.000004217 0.000000509 -0.000001730 -0.000016400 -0.000005884 0.000011385 -0.000006786 -0.000011834 -0.000007312 -0.000008455 0.000005842 -0.000001213 -0.000012236 0.000019392 -0.000008698 0.000015831 -0.000010416 0.000014675 -0.000015507 -0.000007142 -0.000004635 0.000000057 0.000002179 -0.000004044 -0.000000759 -0.000004193 -0.000000545 -0.000005876 0.000001589 -0.000000354 -0.000002639 -0.000003944 0.000002210 -0.000002209 0.000026161 0.000002576 0.000028728 -0.000000582 0.000015435 294.2217999999998 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000257212 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H17N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2217999999998 0 1 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2364.inp" -scrdir="/scratch/" chk=000257212-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257212 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 32 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 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000364 0.000094 0.085519 0.028064 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.194930e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1815.7134066027 252 584 252 82 82 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 38 38 38 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 0 294.2217999999998 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.638117 0.000000 1.631432 2.852278 0.000000 5.419398 4.955268 5.782923 0.000000 8.869042 8.502725 9.495511 4.231458 0.000000 1.925699 2.965541 2.832572 4.935552 7.705355 0.000000 6.566581 6.314049 7.168693 2.339580 2.332461 5.437628 0.000000 8.013951 7.437203 8.469031 2.700019 2.349889 7.300632 2.372512 0.000000 4.209951 4.300194 4.834941 2.454176 4.783140 2.990027 2.473501 4.411995 0.000000 3.549044 4.028585 3.689221 2.935398 5.983785 2.569893 3.692382 5.300189 1.548562 0.000000 3.543355 3.311328 4.640051 3.178005 5.542521 2.569255 3.384019 5.145749 1.558139 2.532170 0.000000 2.817665 3.859493 2.966022 4.411712 7.210409 1.491855 4.936396 6.762730 2.548317 1.545020 2.958818 0.000000 2.821828 3.124537 4.090046 4.577578 6.845456 1.492275 4.706929 6.642192 2.549841 2.957037 1.547035 2.511386 0.000000 5.336716 5.083914 5.860946 1.271211 3.659560 4.423974 1.396551 2.899747 1.529313 2.539655 2.523736 3.907545 3.895418 0.000000 1.890643 2.830295 2.869176 7.181942 10.328282 2.931979 8.078108 9.682670 5.709675 5.209498 4.816021 4.146673 3.653420 6.965764 0.000000 2.841739 4.115865 3.221024 8.117784 11.180046 3.500151 8.912381 10.641986 6.467345 5.788288 5.789412 4.479639 4.486907 7.827691 1.404164 0.000000 2.825293 3.024094 4.040173 7.698723 10.712192 3.866646 8.559494 10.073724 6.357349 6.123986 5.188448 5.233759 4.120223 7.508937 1.403298 2.480598 0.000000 4.152968 5.227342 4.586622 9.437199 12.357957 4.749273 10.134095 11.913896 7.722287 7.144466 6.934487 5.804019 5.550610 9.105185 2.408280 1.413784 2.844971 0.000000 4.143604 4.429002 5.191211 9.084048 11.941447 5.024506 9.829326 11.415207 7.632630 7.418108 6.447261 6.400294 5.262661 8.836572 2.409669 2.846772 1.415239 2.458336 0.000000 7.852693 7.440065 8.419793 2.985171 1.262705 6.843919 1.444962 1.370020 3.876813 4.994708 4.675806 6.327115 6.076374 2.562533 9.406046 10.294733 9.818989 11.520915 11.103054 0.000000 4.663396 5.350701 5.409871 9.862524 12.703411 5.383349 10.543673 12.261432 8.230851 7.855082 7.213544 6.636251 5.875515 9.549940 2.773169 2.453215 2.451980 1.416099 1.414325 11.884755 0.000000 4.860370 5.151698 5.492392 3.323508 4.623484 3.290678 2.530348 4.789924 1.112139 2.180711 2.182329 2.792449 2.783716 2.167889 6.154434 6.764955 6.834116 7.949680 8.009347 3.963653 8.501522 0.000000 3.269443 3.488457 3.277526 2.644182 6.359459 2.933468 4.084826 5.269775 2.175052 1.105050 2.795431 2.192955 3.373327 2.741661 5.106700 5.816169 5.961654 7.204837 7.323321 5.240905 7.856162 3.089086 0.000000 4.495715 5.065964 4.338922 3.176368 5.893371 3.490093 3.766532 5.260699 2.196122 1.106688 3.504570 2.170685 3.957476 2.807437 6.134374 6.563758 7.137321 7.926109 8.404471 4.956510 8.745184 2.519452 1.778398 0.000000 4.488912 4.072048 5.700130 3.553212 5.093267 3.491651 3.226779 4.985989 2.207848 3.504878 1.107100 3.963200 2.173240 2.780429 5.554107 6.567823 5.719133 7.600307 6.888253 4.384874 7.735942 2.523422 3.811456 4.366960 0.000000 3.232622 2.573141 4.318843 2.939644 5.960683 2.906590 3.823750 5.138113 2.188208 2.788581 1.104803 3.351213 2.181836 2.747217 4.661871 5.786325 4.937248 6.960030 6.279964 4.956138 7.166271 3.094964 2.596544 3.809369 1.788717 0.000000 3.729395 4.834641 3.896684 5.009640 7.200661 2.074197 5.058867 7.092301 2.874709 2.196885 3.447045 1.109841 2.861500 4.280372 4.750785 4.876991 5.840742 6.087135 6.877968 6.470002 6.978969 2.668767 3.109924 2.475052 4.279694 4.098501 0.000000 2.777666 4.048762 2.320639 5.014071 8.102848 2.106184 5.828341 7.477325 3.506125 2.188855 3.918971 1.104451 3.421932 4.716174 4.075018 4.199401 5.322093 5.563921 6.447414 7.165962 6.544510 3.827211 2.485475 2.548937 4.973451 4.107390 1.787283 0.000000 2.811917 2.831518 4.335767 5.265559 7.551558 2.120697 5.501154 7.297786 3.511477 3.931646 2.189219 3.433664 1.104786 4.703598 3.214506 4.227440 3.333168 5.126566 4.426408 6.793036 5.204980 3.812654 4.153811 4.980893 2.535844 2.485378 3.846452 4.192838 0.000000 3.737768 4.211931 4.893922 5.155771 6.778443 2.076172 4.793170 6.948259 2.858991 3.427269 2.194585 2.854248 1.109849 4.250872 4.293564 4.897474 4.771195 5.836255 5.732760 6.181204 6.198539 2.639373 4.102192 4.251790 2.479488 3.100805 2.761760 3.837993 1.781137 0.000000 6.747136 6.644731 7.425197 3.241071 2.444890 5.380189 1.023347 3.254802 2.594505 3.912817 3.463378 4.924842 4.570577 2.093905 8.109413 8.861996 8.599044 10.022908 9.794512 2.062011 10.441682 2.212662 4.528913 3.981012 3.182455 4.155508 4.838362 5.897803 5.395458 4.419684 0.000000 2.956685 4.472213 2.852673 7.967619 11.057218 3.389414 8.768890 10.517376 6.296385 5.417976 5.879704 4.029901 4.631963 7.672158 2.178772 1.094170 3.463201 2.195373 3.940580 10.165598 3.454949 6.549075 5.502590 6.050500 6.755486 5.939749 4.359861 3.553712 4.630938 4.986317 8.716678 0.000000 2.915937 2.500287 4.295197 7.191334 10.208263 4.021484 8.123220 9.477500 6.089977 6.021069 4.790636 5.385133 3.987057 7.083707 2.170907 3.458747 1.095043 3.939160 2.204240 9.297703 3.458636 6.669188 5.757343 7.088994 5.227042 4.386518 6.087232 5.591648 3.095935 4.766832 8.237823 4.345828 0.000000 5.015859 6.217635 5.214937 10.244043 13.107845 5.464667 10.884790 12.726509 8.452717 7.788583 7.786603 6.364496 6.365631 9.876156 3.406128 2.174413 3.939848 1.094907 3.449307 12.295224 2.182374 8.601133 7.912098 8.474570 8.474259 7.879437 6.526720 6.029764 6.040930 6.543193 10.729559 2.529394 5.033963 0.000000 5.000958 4.999370 6.135569 9.661154 12.405108 5.884019 10.377664 11.888798 8.306770 8.228306 7.005769 7.306461 5.916705 9.433522 3.407152 3.941620 2.175850 3.449991 1.094887 11.593987 2.181438 8.698431 8.101271 9.253970 7.317343 6.791991 7.794257 7.425416 4.964911 6.379544 10.349170 5.035381 2.542239 4.353058 0.000000 5.758706 6.404255 6.465978 10.934273 13.683299 6.424223 11.556362 13.301915 9.266671 8.921474 8.226221 7.673346 6.864948 10.597281 3.868536 3.442626 3.442235 2.177534 2.176409 12.897264 1.095368 9.492380 8.946217 9.800998 8.691622 8.203607 7.954024 7.577837 6.160738 7.110520 11.417713 4.360013 4.366596 2.508924 2.508916 0.000000 8.986782 8.345403 9.426196 3.643849 2.592871 8.313704 3.300544 1.017389 5.427410 6.299438 6.124399 7.772904 7.631837 3.917124 10.658966 11.639657 11.012841 12.908929 12.353287 2.050615 13.231400 5.772180 6.235605 6.214728 5.901910 6.082492 8.093731 8.469288 8.255147 7.927094 4.091145 11.522712 10.378412 13.731589 12.793712 14.268568 0.000000 7.281075 6.667023 7.661091 1.898214 3.248609 6.751601 2.517728 1.030297 4.013515 4.713638 4.713915 6.213222 6.214242 2.499037 9.010066 9.986688 9.424286 11.284867 10.796360 2.079778 11.646741 4.603843 4.511122 4.734047 4.730985 4.538202 6.678107 6.843518 6.851249 6.662669 3.524796 9.857417 8.824002 12.108330 11.291055 12.704507 1.799031 0.000000 C13H17N3O4S 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 0 294.2217999999998 AuxInfo=1/0/N:21,18,19,16,17,10,11,12,13,9,15,14,20,8,7,6,4,5,2,3,1/E:(2,3)(4,5)(6,7)(8,9)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,11.3,12.3,13.3,17.1,18.1,19.1,20.1/rA:38SO1O1O1O1NNNCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:s1;s1;;;s1;;;;s9;s9;s6s10;s6s11;s4s7s9;s1;s15;s15;s16;s17;s5s7s8;s18s19;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s18;s19;s21;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8482185 0.1056598 0.1038600 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= 68387 LenC2= 11164 LenP2D= 34744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.08D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 236 236 236 236 236 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1366.60845180406 -1365.55395598437 1.054495819692 -1366.69951339704 -1.145557412669 -1367.06999207287 -0.370478675824 -1367.26377077011 -0.193778697246 -1367.36446218961 -0.100691419497 -1367.37808518378 -0.013622994167 -1367.38507501483 -0.006989831056 -1367.38660312758 -0.001528112746 -1367.38683438925 -0.000231261672 -1367.38687813898 -0.000043749730 -1367.38688169887 -0.000003559891 -1367.38692396646 -0.000042267593 -1367.38692622051 -0.000002254048 -1367.38692473610 0.000001484414 -1367.38692705400 -0.000002317907 -1367.38692713918 -0.000000085172 -1367.38692714510 -0.000000005926 -1367.38692714595 -0.000000000846 -1367.38692714612 -0.000000000170 -1367.38692714616 -0.000000000044 -1367.38692714617 -0.000000000009 -1367.38692715 22 1.361739463339e+03 -6.840136307123e+03 2.295296510035e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 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= 720000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 3.82D+02 8.74D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.41D+02 3.02D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.12D-01 1.30D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.06D-04 1.95D-03. 85 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 5.69D-08 2.35D-05. 10 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.18D-12 3.50D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.60D-15 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 554 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.593 -6.411 166.061 -5.643 -6.051 157.587 392.971 10.238 375.887 -4.458 -16.230 386.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4219.600S 2018-02-23T07:50:27.000+01:00 -88.29655 -18.77063 -18.76879 -18.76665 -18.74207 -14.05815 -14.04561 -14.02003 -10.04307 -10.03093 -9.96785 -9.95164 -9.94328 -9.94284 -9.94180 -9.93897 -9.93817 -9.93799 -9.93739 -9.91609 -9.91099 -7.88789 -5.90791 -5.90607 -5.90482 -0.98581 -0.97416 -0.96174 -0.88240 -0.86336 -0.85665 -0.83076 -0.81280 -0.75022 -0.72206 -0.70917 -0.70741 -0.65502 -0.62909 -0.59151 -0.58184 -0.57889 -0.56083 -0.55566 -0.52470 -0.50720 -0.49484 -0.47826 -0.46372 -0.45401 -0.44243 -0.43958 -0.42744 -0.42207 -0.42156 -0.41508 -0.40780 -0.39798 -0.38965 -0.38772 -0.38118 -0.36558 -0.36488 -0.35611 -0.34859 -0.34693 -0.34498 -0.33597 -0.32818 -0.31217 -0.30046 -0.26556 -0.26379 -0.25773 -0.25729 -0.24892 -0.24500 -0.24250 -0.23733 -0.23295 -0.22485 -0.21048 -0.09958 -0.08334 -0.06903 -0.06782 -0.02529 -0.01033 0.00661 0.01079 0.04132 0.06920 0.07454 0.07889 0.08221 0.08890 0.09576 0.10435 0.10990 0.11293 0.12011 0.12212 0.12399 0.12976 0.13290 0.14108 0.14278 0.15130 0.15424 0.16308 0.17540 0.18477 0.18739 0.19046 0.19743 0.20430 0.20995 0.21090 0.21988 0.23647 0.24448 0.24945 0.25468 0.26502 0.27754 0.28643 0.29333 0.29496 0.30283 0.30662 0.31140 0.31548 0.31803 0.32284 0.32770 0.33304 0.33636 0.34488 0.35129 0.35801 0.36363 0.37262 0.38002 0.38431 0.39037 0.39745 0.40520 0.41711 0.42254 0.43334 0.44482 0.44907 0.45354 0.45792 0.46716 0.47912 0.48314 0.49018 0.50104 0.50447 0.52068 0.53171 0.55507 0.56766 0.57793 0.58526 0.58910 0.59553 0.60148 0.62593 0.63083 0.64330 0.68707 0.68901 0.69419 0.71241 0.73335 0.73953 0.75210 0.76384 0.77419 0.77801 0.79047 0.80268 0.81409 0.82112 0.83315 0.84081 0.85776 0.86593 0.88439 0.89554 0.91893 0.94353 0.95257 0.95844 0.97183 0.97611 0.98840 1.00666 1.00810 1.01733 1.03961 1.05722 1.06879 1.07423 1.10165 1.10772 1.12333 1.14503 1.15549 1.19261 1.20215 1.21046 1.21842 1.23378 1.25225 1.31252 1.36478 1.36794 1.42120 1.44747 1.46340 1.48277 1.59937 1.63221 1.70122 5.07680 5.15071 5.17709 7.40994 22.25401 22.36723 22.39175 22.50250 22.52532 22.53736 22.56093 22.60658 22.61174 22.64262 22.65546 22.66832 22.74293 31.42998 31.44832 31.46299 41.43260 41.44877 41.52895 41.54333 191.65370 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 S 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 H H H H H 0.910290 -0.527563 -0.530300 -0.271085 -0.277519 -0.242142 -0.424159 -0.617516 -0.170180 -0.423716 -0.411629 -0.474841 -0.453780 0.248591 0.021567 -0.238901 -0.282374 -0.204158 -0.204838 0.238803 -0.217503 0.201101 0.270170 0.217878 0.212383 0.280380 0.237945 0.286504 0.253059 0.235410 0.337542 0.274730 0.295423 0.241603 0.242616 0.238655 0.341678 0.385876 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 S O O O O N N N C C C C C C C C C C C C C 0.910290 -0.527563 -0.530300 -0.271085 -0.277519 -0.242142 -0.086617 0.110037 0.030920 0.064332 0.081134 0.049608 0.034689 0.248591 0.021567 0.035830 0.013049 0.037445 0.037778 0.238803 0.021152 0.00000 1.68665525e+00 -7.79493031e-01 -1.55620405e+00 2.74593455e+02 -6.41114681e+00 1.66061064e+02 -5.64287525e+00 -6.05145492e+00 1.57587435e+02 -21.0651 -5.0609 -1.2512 -0.0010 -0.0007 0.0006 6.4564 8.9079 25.6323 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -13.2359 6.4237 25.5155 33.0946 63.3425 71.9305 103.9472 132.3566 133.3732 156.0161 187.1786 198.6703 219.9943 225.5387 245.8813 253.2591 283.1641 308.3519 330.6875 369.2506 379.3757 396.2504 403.6304 417.7020 437.3272 464.9892 476.0437 504.8229 542.0335 576.1795 602.1053 602.7277 659.9601 662.6741 689.3426 697.1269 746.0354 758.4344 759.7603 777.9584 786.5114 792.2931 795.6885 840.6585 848.6123 908.3964 919.6813 927.8651 933.8742 948.4281 953.2359 978.0840 983.7115 1005.6984 1008.6567 1017.0250 1033.1732 1049.0041 1077.4985 1089.9910 1101.6784 1105.1133 1127.3613 1142.6709 1167.3364 1173.8773 1178.5848 1242.5978 1249.3040 1279.1066 1290.7001 1303.5995 1314.4610 1323.6543 1339.1269 1344.6791 1360.9526 1370.3406 1383.6206 1428.9355 1436.5799 1437.4787 1440.0680 1452.8467 1460.2204 1474.2133 1554.6389 1577.2815 1604.5246 1625.6823 1692.9299 2951.3228 2970.9724 2975.6809 2997.0482 3001.7644 3054.0943 3057.4090 3069.0890 3074.0860 3137.5733 3148.2841 3157.2867 3166.9879 3176.1225 3367.6300 3537.9851 3649.5905 5.6375 8.8350 5.6511 4.6690 6.2803 4.1545 6.5988 7.5774 5.4806 3.7682 5.1259 6.5829 4.9182 4.0519 7.9040 4.6186 5.9027 3.2232 3.7257 3.5253 4.3262 4.8489 2.8334 5.7854 4.2506 3.2810 3.8014 4.4153 3.3136 1.1744 3.3807 4.8239 6.8709 1.5450 2.3688 3.4254 3.4618 3.3857 1.5024 3.1445 1.3294 2.1539 3.9115 2.8755 1.2485 2.9688 4.2882 7.0197 1.3949 2.5267 1.7956 5.5883 1.4199 1.3335 4.1173 2.5711 2.5199 2.1535 1.5525 2.5978 2.1295 2.1078 4.7549 1.3278 1.8057 1.0584 1.1229 1.2390 1.3469 1.3167 1.2726 1.2991 1.2595 1.2351 1.2879 2.1779 1.7424 1.3469 8.2930 2.2165 1.8542 1.1794 1.1143 2.0282 1.0804 1.0831 1.6151 5.8155 6.9392 2.7570 6.2195 1.0831 1.0653 1.0665 1.0614 1.0621 1.0956 1.0958 1.1025 1.1022 1.0858 1.0887 1.0929 1.0969 1.1012 1.0597 1.0774 1.0927 0.0006 0.0002 0.0022 0.0030 0.0148 0.0127 0.0420 0.0782 0.0574 0.0540 0.1058 0.1531 0.1402 0.1214 0.2815 0.1745 0.2789 0.1806 0.2400 0.2832 0.3669 0.4486 0.2720 0.5947 0.4790 0.4180 0.5076 0.6630 0.5736 0.2297 0.7221 1.0325 1.7632 0.3997 0.6632 0.9808 1.1352 1.1475 0.5109 1.1213 0.4845 0.7966 1.4591 1.1973 0.5297 1.4434 2.1370 3.5607 0.7167 1.3391 0.9613 3.1498 0.8096 0.7946 2.4680 1.5669 1.5848 1.3962 1.0620 1.8185 1.5228 1.5167 3.5606 1.0215 1.4497 0.8593 0.9190 1.1271 1.2386 1.2693 1.2491 1.3007 1.2821 1.2750 1.3607 2.3202 1.9014 1.4902 9.3540 2.6665 2.2545 1.4359 1.3616 2.5223 1.3573 1.3869 2.2998 8.5243 10.5258 4.2930 10.5023 5.5587 5.5399 5.5641 5.6174 5.6384 6.0210 6.0353 6.1186 6.1366 6.2980 6.3576 6.4189 6.4818 6.5450 7.0807 7.9459 8.5754 0.6647 0.6288 0.2801 0.8253 1.4934 0.7209 1.1596 3.4753 5.8095 1.4041 0.5560 9.1253 6.8917 5.9881 11.6448 2.4673 5.0866 1.5074 25.1278 27.5564 7.4658 8.3246 0.0726 5.8071 29.9928 2.2717 24.3788 77.1261 9.3844 120.4438 78.5701 31.3237 21.7281 38.5462 32.7072 41.2086 105.4361 7.1643 68.5085 62.8057 89.4769 17.4761 39.4502 16.2033 0.9995 4.4214 47.7825 48.8662 2.1067 27.4068 6.3422 2.9917 0.2124 0.1410 1.9957 1.7416 14.5606 22.3377 5.8704 4.2798 20.0348 7.2382 16.6345 4.7254 122.4302 0.2633 5.5920 13.9490 5.5320 3.7005 5.7016 3.9065 17.2596 19.3389 9.4671 322.7521 157.2890 12.8337 5.4214 116.0455 34.9407 13.4541 11.4668 16.6574 10.9512 25.6831 441.8340 3.4368 0.5172 45.7398 445.2885 31.2229 6.7882 33.7469 28.9581 16.3486 17.2285 3.0056 8.3611 17.9113 1.0380 10.4354 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