Gaussian 09 GINC-KIMIK2069 CBGUSER 000048725 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 264.21569999999986 0 1 AuxInfo=1/0/N:17,18,16,14,15,10,11,9,8,12,13,19,7,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s7;s1s8;s2s5s7;s3s6s7;s8;s8;s10;s14;s15;s4s5s6;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26702.inp" -scrdir="/scratch/" chk=000048725.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000048725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 12 13 19 12 19 34 13 19 35 9 10 12 13 11 14 15 20 21 22 16 23 24 25 26 17 27 28 18 29 30 31 32 33 36 37 38 39 40 41 1.8067 1.82 1.2307 1.2307 1.2323 1.3869 1.3896 1.0162 1.3869 1.3897 1.0162 1.5356 1.5392 1.5253 1.5255 1.5435 1.5468 1.5465 1.0996 1.0931 1.0961 1.512 1.0976 1.0977 1.0944 1.0955 1.5223 1.096 1.0977 1.5222 1.0964 1.0975 1.0919 1.0929 1.0971 1.0949 1.0936 1.0946 1.0949 1.0944 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 12 12 19 13 13 19 9 9 9 10 10 12 11 11 11 14 14 15 1 1 1 7 7 21 7 7 7 16 16 23 1 1 1 8 8 25 2 2 5 3 3 6 8 8 8 17 17 27 8 8 8 18 18 29 10 10 10 31 31 32 14 14 14 36 36 37 15 15 15 39 39 40 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 19 34 34 19 35 35 10 12 13 12 13 13 14 15 20 15 20 20 7 21 22 21 22 22 16 23 24 23 24 24 8 25 26 25 26 26 5 7 7 6 7 7 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 5 6 6 98.2094 126.9174 116.5461 116.3179 126.9171 116.5355 116.3311 109.2964 109.5278 109.5169 107.0282 107.0206 114.3079 113.8683 114.059 106.1456 108.8986 106.8237 106.4958 110.5631 106.2943 108.5791 112.4264 110.8727 107.9155 110.9645 110.3788 110.8858 109.4727 108.8194 106.1904 115.3671 108.3654 107.7357 110.0909 108.7925 106.0672 122.3021 122.8817 114.7171 122.3016 122.8811 114.7173 114.0124 110.8691 108.5953 109.2937 107.6753 106.0364 114.0394 110.4566 108.7803 109.0674 107.8481 106.3327 113.8471 113.2912 108.4044 109.4137 105.7509 105.5127 109.971 111.7323 111.0334 107.431 107.9673 108.563 109.9517 111.1204 111.6329 107.9815 107.3398 108.6705 122.4202 122.4112 115.1219 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D103 D104 D105 D106 11 11 11 9 9 9 19 19 34 34 12 12 34 34 19 19 35 35 13 13 35 35 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 10 10 13 13 9 9 10 10 12 12 14 14 14 15 15 15 20 20 20 11 11 11 15 15 15 20 20 20 11 11 11 14 14 14 20 20 20 7 7 7 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 9 9 9 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 21 22 8 25 26 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 21 22 1 21 22 1 21 22 16 23 24 16 23 24 16 23 24 2 5 2 5 2 5 3 6 3 6 3 6 1 25 26 1 25 26 1 25 26 17 27 28 17 27 28 17 27 28 18 29 30 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 -179.9965 57.7162 -58.1559 -176.3611 59.7232 -54.6291 -169.2347 14.2888 5.1625 -171.314 179.7317 2.1625 5.3234 -172.2458 169.2876 -14.2524 -5.1404 171.3195 -179.7513 -2.1818 -5.3133 172.2562 177.3164 -64.0631 56.836 60.3553 178.9757 -60.1251 -65.7378 52.8826 173.7818 62.812 -58.7324 -176.1268 -178.6573 59.7983 -57.5961 -55.7016 -177.246 65.3596 30.9339 -152.6124 -87.4463 89.0073 154.2429 -29.3035 -30.9607 152.6023 87.4094 -89.0276 -154.2755 29.2875 57.7391 -179.2559 -63.4225 -68.0944 54.9106 170.744 174.9707 -62.0243 53.8091 56.7329 -67.1123 176.7713 -174.7545 61.4003 -54.7161 -60.1055 176.0494 59.9329 -56.7932 66.4483 -177.201 174.8009 -61.9576 54.3931 59.9391 -176.8195 -60.4688 -59.7334 66.1363 -177.1125 62.3404 -171.7898 -55.0386 177.9956 -56.1347 60.6166 172.9515 -67.8419 53.5203 -62.358 56.8486 178.2108 52.3973 171.604 -67.0339 -172.0859 -52.5943 68.8975 63.9218 -176.5865 -55.0947 -51.1577 68.334 -170.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 233 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 65444 LenC2= 11668 LenP2D= 36263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.05D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 233 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00168 0.00239 0.00294 0.00396 0.00435 0.00479 0.00525 0.00569 0.00867 0.01191 0.01373 0.01811 0.01850 0.01861 0.02665 0.03056 0.03318 0.03413 0.03509 0.03661 0.03854 0.04471 0.04759 0.04794 0.04811 0.04863 0.04978 0.05125 0.05167 0.05444 0.05487 0.05518 0.05568 0.05580 0.05626 0.05806 0.05834 0.06618 0.08143 0.08692 0.08744 0.08778 0.11146 0.11331 0.12001 0.12500 0.12557 0.13730 0.13875 0.14908 0.15754 0.15853 0.15926 0.15935 0.15995 0.16002 0.16006 0.16020 0.16036 0.16066 0.16119 0.17266 0.17788 0.18406 0.18991 0.21481 0.22196 0.22767 0.22896 0.23433 0.24520 0.24775 0.24940 0.24996 0.25136 0.25788 0.27905 0.28008 0.28121 0.28710 0.29319 0.29616 0.30175 0.30408 0.31087 0.31990 0.33559 0.33663 0.33885 0.33928 0.33955 0.33976 0.34030 0.34033 0.34156 0.34167 0.34243 0.34263 0.34305 0.34336 0.34349 0.34404 0.34500 0.34542 0.34615 0.35274 0.35470 0.44127 0.44821 0.44945 0.45009 0.47205 0.47515 0.87554 0.90143 0.90736 RFO step: Lambda=-2.67517161D-08. 1 2 0.00109175 0.00000055 0.00000034 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 D103 D104 D105 D106 3.59023 3.61680 2.37450 2.38161 2.37185 2.65755 2.65570 1.93772 2.65712 2.65929 1.93805 2.91904 3.00632 2.91487 2.90326 2.91812 2.93759 2.93904 2.10611 2.07845 2.07990 2.91273 2.09126 2.09461 2.08466 2.08266 2.91882 2.09461 2.09539 2.91690 2.09547 2.09502 2.08607 2.08431 2.08835 2.08994 2.08826 2.09194 2.08904 2.09203 2.08805 1.73640 2.22260 2.04113 2.01768 2.22086 2.04176 2.01439 1.94050 1.90276 1.90907 1.82779 1.89142 1.99154 1.97146 1.97422 1.83276 1.93026 1.87404 1.87289 1.94349 1.87698 1.87460 1.92375 1.91614 1.92810 2.01714 1.85095 1.88970 1.92127 1.91360 1.86447 1.94248 1.86155 1.86395 1.93677 1.94840 1.90718 2.10116 2.13814 2.04132 2.09223 2.14934 2.03931 2.00041 1.90175 1.88164 1.91456 1.90269 1.85721 2.00401 1.90394 1.88023 1.90628 1.90839 1.85515 1.95289 1.95674 1.90527 1.88258 1.87512 1.88842 1.93250 1.95558 1.93760 1.87839 1.87768 1.87895 1.93243 1.94274 1.94468 1.87992 1.87242 1.88883 2.14538 2.14192 1.99583 1.95616 -0.15313 -2.22860 -2.96248 1.20592 -0.83189 -3.06145 0.15503 0.01292 -3.05378 3.12947 -0.00143 0.05432 -3.07658 2.98467 -0.22764 -0.03162 3.03926 -3.09043 0.04049 -0.07246 3.05847 3.08843 -1.11310 1.01469 1.08207 -3.11947 -0.99167 -1.10654 0.97511 3.10290 0.99478 -1.13907 -3.13473 3.04722 0.91337 -1.08230 -1.10390 3.04544 1.04977 0.76008 -2.45812 -1.31797 1.74701 2.89991 -0.31830 -0.72822 2.48661 1.38994 -1.67841 -2.86460 0.35023 1.19447 -3.01852 -0.88643 -1.01505 1.05514 -3.09595 -3.05190 -0.98171 1.15039 1.10455 -1.04792 -3.05673 -2.94594 1.18479 -0.82403 -0.90769 -3.06015 1.21422 -0.95982 1.18604 -3.09038 3.09216 -1.04516 0.96160 1.05321 -3.08412 -1.07735 -1.13668 0.98112 3.07331 0.95924 3.07704 -1.11396 3.00547 -1.15993 0.93226 3.08051 -1.10543 0.99606 -1.05710 1.04015 -3.14155 0.97015 3.06740 -1.11430 -3.03654 -0.94596 1.16422 1.10204 -3.09056 -0.98038 -0.92131 1.16927 -3.00373 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 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-0.00011 0.00027 0.00025 0.00032 0.00030 0.00039 0.00037 0.00057 0.00051 0.00050 0.00054 0.00048 0.00047 0.00047 0.00041 0.00040 -0.00147 -0.00137 -0.00139 -0.00138 -0.00129 -0.00130 -0.00138 -0.00128 -0.00130 0.00008 0.00007 0.00007 0.00001 0.00000 0.00000 0.00009 0.00007 0.00007 -0.00031 -0.00042 -0.00033 -0.00026 -0.00037 -0.00029 -0.00039 -0.00050 -0.00042 -0.00046 -0.00045 -0.00059 -0.00048 -0.00046 -0.00060 -0.00047 -0.00045 -0.00059 0.00016 0.00016 0.00017 0.00016 0.00017 0.00017 0.00018 0.00018 0.00019 3.59005 3.61671 2.37452 2.38161 2.37185 2.65752 2.65570 1.93771 2.65713 2.65929 1.93805 2.91910 3.00618 2.91487 2.90325 2.91813 2.93759 2.93906 2.10612 2.07845 2.07990 2.91277 2.09127 2.09463 2.08466 2.08267 2.91877 2.09461 2.09539 2.91689 2.09545 2.09503 2.08608 2.08430 2.08832 2.08992 2.08827 2.09193 2.08903 2.09203 2.08805 1.73647 2.22259 2.04114 2.01770 2.22084 2.04177 2.01440 1.94050 1.90266 1.90915 1.82787 1.89144 1.99148 1.97150 1.97429 1.83271 1.93022 1.87397 1.87295 1.94355 1.87707 1.87452 1.92380 1.91602 1.92810 2.01716 1.85098 1.88976 1.92126 1.91358 1.86439 1.94238 1.86155 1.86405 1.93678 1.94842 1.90716 2.10116 2.13809 2.04135 2.09221 2.14937 2.03929 2.00039 1.90181 1.88160 1.91447 1.90279 1.85722 2.00404 1.90394 1.88023 1.90625 1.90838 1.85515 1.95290 1.95671 1.90527 1.88251 1.87514 1.88850 1.93250 1.95549 1.93767 1.87845 1.87774 1.87885 1.93243 1.94274 1.94471 1.87993 1.87240 1.88882 2.14539 2.14192 1.99582 1.95621 -0.15324 -2.22871 -2.96175 1.20669 -0.83114 -3.06199 0.15475 0.01264 -3.05380 3.12950 -0.00106 0.05409 -3.07646 2.98434 -0.22795 -0.03183 3.03907 -3.09014 0.04044 -0.07229 3.05829 3.08814 -1.11321 1.01453 1.08174 -3.11961 -0.99186 -1.10677 0.97506 3.10281 0.99460 -1.13926 -3.13488 3.04695 0.91309 -1.08252 -1.10419 3.04514 1.04952 0.76026 -2.45821 -1.31779 1.74693 2.90006 -0.31840 -0.72795 2.48686 1.39027 -1.67811 -2.86421 0.35060 1.19504 -3.01802 -0.88593 -1.01451 1.05562 -3.09548 -3.05143 -0.98130 1.15079 1.10308 -1.04929 -3.05812 -2.94732 1.18350 -0.82533 -0.90907 -3.06143 1.21292 -0.95974 1.18610 -3.09032 3.09218 -1.04516 0.96161 1.05329 -3.08405 -1.07728 -1.13698 0.98070 3.07297 0.95898 3.07666 -1.11425 3.00508 -1.16042 0.93185 3.08004 -1.10588 0.99547 -1.05758 1.03969 3.14103 0.96968 3.06695 -1.11489 -3.03639 -0.94580 1.16439 1.10220 -3.09039 -0.98021 -0.92114 1.16946 -3.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.004809 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.022701e-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 R39 R40 R41 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 8 9 9 10 10 10 11 11 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 11 12 13 19 12 19 34 13 19 35 9 10 12 13 11 14 15 20 21 22 16 23 24 25 26 17 27 28 18 29 30 31 32 33 36 37 38 39 40 41 1.8999 1.9139 1.2565 1.2603 1.2551 1.4063 1.4053 1.0254 1.4061 1.4072 1.0256 1.5447 1.5909 1.5425 1.5363 1.5442 1.5545 1.5553 1.1145 1.0999 1.1006 1.5414 1.1066 1.1084 1.1032 1.1021 1.5446 1.1084 1.1088 1.5436 1.1089 1.1086 1.1039 1.103 1.1051 1.1059 1.1051 1.107 1.1055 1.1071 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 9 12 12 19 13 13 19 9 9 9 10 10 12 11 11 11 14 14 15 1 1 1 7 7 21 7 7 7 16 16 23 1 1 1 8 8 25 2 2 5 3 3 6 8 8 8 17 17 27 8 8 8 18 18 29 10 10 10 31 31 32 14 14 14 36 36 37 15 15 15 39 39 40 4 4 5 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 11 19 34 34 19 35 35 10 12 13 12 13 13 14 15 20 15 20 20 7 21 22 21 22 22 16 23 24 23 24 24 8 25 26 25 26 26 5 7 7 6 7 7 17 27 28 27 28 28 18 29 30 29 30 30 31 32 33 32 33 33 36 37 38 37 38 38 39 40 41 40 41 41 5 6 6 99.4881 127.3455 116.9483 115.6045 127.2461 116.9845 115.4161 111.1825 109.0203 109.3816 104.7248 108.3707 114.107 112.9566 113.1145 105.0096 110.5957 107.3745 107.3088 111.3536 107.5428 107.4068 110.2229 109.7865 110.4721 115.5738 106.0515 108.2717 110.0809 109.6411 106.8264 111.2957 106.6592 106.7966 110.9689 111.6351 109.2735 120.3878 122.5064 116.9592 119.8757 123.1482 116.8437 114.6153 108.9625 107.8102 109.6961 109.0161 106.4104 114.8211 109.0877 107.729 109.2219 109.3425 106.2923 111.8923 112.1128 109.1641 107.8641 107.4364 108.1983 110.7243 112.0467 111.0161 107.6235 107.5831 107.6559 110.72 111.3108 111.4218 107.7114 107.2819 108.222 122.9214 122.723 114.3526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 11 11 11 9 9 9 19 19 34 34 12 12 34 34 19 19 35 35 13 13 35 35 10 10 10 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 10 10 13 13 9 9 10 10 12 12 14 14 14 15 15 15 20 20 20 11 11 11 15 15 15 20 20 20 11 11 11 14 14 14 20 20 20 7 7 7 23 23 23 24 24 24 8 8 8 27 27 27 28 28 28 8 8 8 29 29 29 30 30 1 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 9 9 9 11 11 11 12 12 12 12 19 19 19 19 13 13 13 13 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 21 22 8 25 26 2 7 2 7 4 6 4 6 3 7 3 7 4 5 4 5 1 21 22 1 21 22 1 21 22 16 23 24 16 23 24 16 23 24 2 5 2 5 2 5 3 6 3 6 3 6 1 25 26 1 25 26 1 25 26 17 27 28 17 27 28 17 27 28 18 29 30 18 29 30 18 29 30 31 32 33 31 32 33 31 32 33 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 112.0799 -8.7738 -127.6894 -169.7373 69.0942 -47.6636 -175.4083 8.8827 0.7405 -174.9686 179.3054 -0.0821 3.1122 -176.2753 171.0091 -13.0426 -1.8115 174.1368 -177.0688 2.32 -4.1517 175.2371 176.9543 -63.7761 58.1376 61.998 -178.7324 -56.8186 -63.4001 55.8695 177.7832 56.9968 -65.2636 -179.6071 174.5926 52.3322 -62.0112 -63.2488 174.4908 60.1473 43.5493 -140.84 -75.5144 100.0963 166.1523 -18.237 -41.724 142.4724 79.6379 -96.1657 -164.1296 20.0668 68.4381 -172.9485 -50.7885 -58.1582 60.4552 -177.3848 -174.8611 -56.2478 65.9123 63.2858 -60.0411 -175.1379 -168.7897 67.8834 -47.2133 -52.0067 -175.3336 69.5697 -54.9939 67.9548 -177.0659 177.1679 -59.8834 55.0959 60.3443 -176.707 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 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6.782561 3.121999 1.541353 5.313602 3.911769 3.121537 7.157350 7.782061 0.000000 4.173492 6.940669 3.777561 5.855429 5.989726 4.444348 5.346172 2.608137 5.189027 6.665402 3.168486 6.012922 4.266751 1.544570 3.954345 6.861400 0.000000 3.826865 7.106545 6.468467 9.042817 7.800940 7.565513 6.545431 2.610932 5.244108 7.812906 3.096761 7.015568 6.691480 3.964255 1.543555 7.993869 5.203042 0.000000 4.495296 3.635247 3.632354 1.255130 1.405337 1.407236 2.975509 6.219969 4.267072 3.813553 5.547100 2.520015 2.520431 5.549455 7.082071 4.980505 5.336189 8.115292 0.000000 3.814851 7.309471 4.836614 7.864924 7.228181 6.172551 5.931705 1.114507 5.032897 7.211594 2.125587 6.731766 5.426194 2.166410 2.166203 7.196668 2.769228 2.836389 7.049842 0.000000 2.465540 3.950779 2.624060 6.153309 4.582843 4.094132 2.184109 4.222759 1.099866 2.856789 2.690154 3.477668 2.723049 4.930154 5.054750 2.808313 5.079327 5.188176 4.922999 4.714622 0.000000 2.464141 2.617401 3.953189 6.152929 4.088408 4.584318 2.179105 5.056826 1.100634 2.803875 3.683189 2.720712 3.473256 5.727915 5.450677 3.412091 6.205374 5.500309 4.921237 5.789799 1.807728 0.000000 4.550679 2.708038 4.193218 5.570821 3.656674 4.256382 2.174658 7.086066 2.819710 1.106649 5.679186 2.580065 3.466027 7.409098 7.760263 2.184435 7.469589 7.995472 4.435883 7.773328 3.251056 2.589550 0.000000 5.055935 3.437961 3.545631 4.415389 3.136777 3.148052 2.205717 7.276097 3.528031 1.108420 5.985147 2.700112 2.752246 7.275394 8.199367 2.180112 7.018408 8.703273 3.415322 7.923824 3.849910 3.806516 1.778600 0.000000 2.467920 5.709664 3.997875 7.501069 6.234345 5.573089 4.390983 2.195618 3.111860 5.465259 1.103153 5.335170 4.434956 3.537671 2.855551 5.388877 4.125216 2.773015 6.420085 2.439260 2.673166 3.661543 5.830973 6.377954 0.000000 2.469174 5.436487 2.452348 6.153282 5.303704 4.107643 3.608193 2.203205 2.905434 4.763331 1.102096 4.693507 3.086227 2.789589 3.547191 4.723440 2.793127 4.130646 5.148418 2.514368 2.476437 3.867715 5.426785 5.465848 1.798380 0.000000 2.924770 5.648830 4.291372 5.340359 5.002842 4.351308 4.786629 2.182865 4.491735 6.339732 2.822620 4.978381 4.213305 1.108421 2.851258 6.935441 2.183647 4.296581 4.760836 3.082869 4.799946 5.304148 6.895468 6.762187 3.855425 3.089593 0.000000 4.300715 7.362778 5.462463 6.891859 6.762492 5.872365 6.374472 2.168048 5.902792 7.876526 3.515316 6.716317 5.685487 1.108832 2.665212 8.265368 2.175155 4.129672 6.413173 2.533592 5.989932 6.712723 8.471865 8.346613 4.346315 3.824823 1.775544 0.000000 2.858398 5.936815 5.811194 7.345117 6.282143 6.273220 5.662740 2.185503 4.712040 7.151926 2.892933 5.775736 5.724286 2.785715 1.108873 7.698393 4.281483 2.176965 6.566916 3.084931 5.032779 5.095704 7.380369 7.861744 3.302441 3.871962 2.629905 2.955057 0.000000 4.269844 7.587026 6.551798 8.432723 7.696577 7.268650 6.967411 2.167505 6.019858 8.435848 3.517552 7.282209 6.742418 2.725108 1.108639 8.777773 4.115222 2.178353 7.743746 2.476106 6.093285 6.534563 8.794303 9.137314 3.836272 4.353825 3.156342 2.364345 1.774383 0.000000 4.680252 4.696260 3.515140 6.871714 5.351296 4.862466 2.973204 6.464612 2.865020 2.205270 4.937038 4.283314 3.611699 7.072466 7.366800 1.103899 6.918163 7.382657 5.680506 6.819760 2.327396 3.002261 2.519823 3.108992 4.799292 4.473469 6.934917 8.163160 7.351236 8.399663 0.000000 5.033179 5.122255 2.524506 5.921356 4.965511 3.831777 2.908524 6.493641 3.448157 2.207311 5.110189 4.307696 2.798570 6.756213 7.661444 1.102969 6.248062 7.984868 4.863011 6.805328 2.965042 4.021429 3.115036 2.589710 5.282252 4.331957 6.639945 7.857629 7.679933 8.587550 1.783855 0.000000 5.985713 5.144683 4.167959 6.710143 5.444634 4.976781 3.584758 7.883519 4.142605 2.171491 6.408450 4.652403 4.075202 8.249378 8.873474 1.105108 7.902348 9.038357 5.664695 8.274969 3.862549 4.273156 2.535718 2.462484 6.436865 5.809390 8.014742 9.358022 8.778157 9.876712 1.780717 1.788616 0.000000 4.712515 2.512409 5.114186 2.534463 1.025396 3.280768 3.440335 6.998592 4.520613 4.170212 6.290749 2.082349 3.865583 6.529502 7.477485 5.652447 6.747480 8.365127 2.066859 7.984830 5.471938 4.744411 4.277304 3.877964 7.032412 6.204696 5.561880 7.321741 6.719429 8.200922 6.218453 5.920589 6.240972 0.000000 4.764704 5.116666 2.505810 2.530235 3.278830 1.025570 3.433211 5.681816 4.530150 4.200876 5.077536 3.866322 2.082673 4.921678 6.897682 4.784425 4.169826 7.969940 2.066624 6.247606 4.750910 5.475403 5.158952 3.904367 5.983757 4.344343 4.494693 5.820571 6.692073 7.477842 5.483636 4.219317 5.532018 4.106388 0.000000 4.915312 7.349539 4.338411 5.557204 6.097171 4.522227 5.868952 3.558021 5.936754 7.186043 4.180764 6.366985 4.681712 2.194948 4.738311 7.494468 1.105949 6.103154 5.273664 3.774970 5.936166 6.958707 8.022422 7.390887 5.183962 3.801192 2.536125 2.494088 4.933490 4.753207 7.679856 6.847657 8.498230 6.772472 4.083121 0.000000 3.790967 6.287626 2.694356 5.259306 5.304003 3.559844 4.459582 2.922825 4.444240 5.679336 2.903889 5.277676 3.274899 2.210932 4.387622 5.821667 1.105059 5.496313 4.620651 3.167972 4.281161 5.514549 6.542923 6.008793 3.863290 2.216113 2.549283 3.110488 4.633403 4.786427 5.945597 5.171256 6.842630 6.153891 3.304762 1.784464 0.000000 4.900735 7.853990 4.309088 6.865640 7.000312 5.330027 6.118573 2.860170 5.834940 7.339249 3.527639 6.937126 5.026079 2.199447 4.224377 7.330074 1.107007 5.308403 6.333434 2.565894 5.541421 6.845655 8.167811 7.743028 4.289181 3.111630 3.110240 2.552448 4.793613 4.268128 7.304670 6.640170 8.351942 7.796894 4.987554 1.785575 1.785687 0.000000 4.600178 7.659399 7.490867 9.759804 8.472358 8.440687 7.385629 3.558114 6.080128 8.666672 4.140157 7.699365 7.624451 4.745560 2.193637 8.930345 6.093207 1.105470 8.872085 3.807408 6.125365 6.212169 8.760663 9.557854 3.834814 5.198247 4.985760 4.732062 2.544803 2.480664 8.302395 8.987071 9.960423 8.940606 8.877289 6.913460 6.467751 6.220569 0.000000 4.529647 7.911024 6.682718 9.672967 8.527392 8.036312 7.077227 2.847223 5.761473 8.263322 3.370311 7.730810 7.097627 4.274133 2.202313 8.250466 5.304662 1.107056 8.734571 2.624035 5.500919 6.087757 8.518030 9.172520 2.880771 4.251038 4.840256 4.397717 3.107656 2.581671 7.588200 8.150489 9.279939 9.169022 8.352683 6.262909 5.623341 5.179762 1.786691 0.000000 3.304485 6.382071 6.088046 8.789725 7.322768 7.234076 5.892617 2.943171 4.483857 7.054706 2.849524 6.388640 6.244671 4.363371 2.202117 7.225438 5.516125 1.104950 7.769691 3.307505 4.436714 4.598037 7.142934 8.003629 2.304353 3.899149 4.544794 4.762756 2.510265 3.104824 6.550027 7.331275 8.233971 7.899424 7.747290 6.465762 5.595652 5.714359 1.780091 1.792066 0.000000 0.4660912 0.2207148 0.1995255 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 232 232 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 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= 13203 NPrTT= 65444 LenC2= 11860 LenP2D= 36999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.70D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1240.09170494420 -1240.24877541049 -0.157070466294 -1240.43732283665 -0.188547426154 -1239.29096948895 1.146353347695 -1240.61214098645 -1.321171497501 -1240.69087066875 -0.078729682296 -1240.69364056346 -0.002769894711 -1240.69385117292 -0.000210609458 -1240.69388488639 -0.000033713475 -1240.69367906007 0.000205826326 -1240.69368083607 -0.000001776004 -1240.69368042082 0.000000415249 -1240.69368113509 -0.000000714267 -1240.69368119618 -0.000000061095 -1240.69368119710 -0.000000000919 -1240.69368119720 -0.000000000104 -1240.69368119717 0.000000000038 -1240.69368119722 -0.000000000056 -1240.69368120 18 1.236764825540e+03 -6.298500495549e+03 2.127680480640e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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. -1.09895658e-02 -3.77749727e-01 9.78759792e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003735902 0.015470888 -0.041956821 -0.011367133 0.029707141 0.015688515 -0.010373979 -0.033720505 -0.005503482 0.026004951 0.007773597 -0.023933962 0.001876265 0.007715110 0.000585251 0.002724669 -0.007853964 -0.002508745 -0.016668157 0.003023045 -0.001280190 0.003719012 0.005712076 -0.013000596 0.003330364 -0.003603738 0.015398198 0.007624069 -0.002468951 0.006721860 -0.020423763 -0.007033864 0.010792987 0.002278275 -0.023189374 -0.004074326 -0.000414334 0.024772569 0.006305958 -0.000607152 -0.001183822 0.004067859 0.001628741 -0.001486804 0.003094896 0.012727717 -0.012170731 0.017575524 0.001943946 -0.003756165 -0.001683980 0.000967083 0.004553981 0.000783536 -0.009812139 -0.002007396 0.007857277 -0.004475814 -0.003135481 0.006792983 0.005673097 -0.006550248 0.000997939 0.003572825 0.005354831 0.004000191 -0.004182438 0.005694489 0.001209479 0.005681071 0.002366765 -0.003320791 -0.001346577 0.006135199 0.005117757 0.000183782 -0.008037787 0.001535812 0.006295723 0.003996550 -0.003097473 -0.006546046 0.004217037 -0.002249237 0.006092515 0.000610334 -0.004930227 -0.005476900 -0.003091136 -0.004796873 -0.006067854 -0.001552642 -0.001063603 -0.001794071 -0.003762376 -0.005025546 0.004012444 -0.001112406 0.006111261 0.003532308 0.006630457 -0.003128930 0.003815970 -0.003626083 -0.006275804 -0.000663127 -0.005470743 -0.004897047 0.006729104 -0.002009159 0.002826269 -0.005017262 -0.003361355 0.005389374 -0.002236522 0.007010963 -0.000444331 -0.005000945 -0.001941890 0.006134405 0.005796183 0.001381588 0.004184636 0.041956821 0.009388738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1240.71830294246 -1240.71832011417 -0.000017171716 -1240.71832009421 0.000000019959 -1240.71832014397 -0.000000049752 -1240.71832015774 -0.000000013776 -1240.71832015968 -0.000000001935 -1240.71832015975 -0.000000000076 -1240.71832015979 -0.000000000032 -1240.71832016 8 1.235512629652e+03 -6.316796521828e+03 2.137560356276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.075694 -18.781034 -18.780133 -18.778335 -14.077698 -14.076916 -10.076488 -10.048189 -10.045779 -9.968335 -9.937970 -9.933277 -9.917282 -9.905092 -9.900737 -9.887940 -9.886707 -9.878212 -9.877173 -7.676247 -5.699627 -5.694866 -5.685331 -1.018422 -0.991755 -0.989390 -0.903808 -0.867497 -0.783183 -0.745213 -0.705007 -0.679257 -0.671838 -0.647751 -0.631191 -0.618319 -0.598484 -0.583809 -0.561724 -0.534968 -0.531592 -0.521085 -0.484777 -0.472775 -0.458037 -0.430726 -0.419627 -0.416990 -0.416119 -0.408839 -0.402047 -0.396649 -0.392941 -0.379313 -0.375822 -0.364558 -0.357139 -0.355295 -0.347262 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2.807996 2.587251 2.962915 2.707193 2.484315 2.350193 2.238162 2.755020 2.068428 2.701426 2.292053 2.033866 2.181512 2.025794 2.007329 2.078186 2.062264 2.420874 1.972603 1.734413 2.351154 2.352546 2.437595 2.491176 2.502540 2.475175 2.657493 2.635454 2.568689 2.716308 2.679121 2.765363 2.753505 2.703244 2.868759 2.589372 2.642042 2.804465 2.977949 2.765738 2.824429 3.013506 2.988072 2.941886 3.035052 3.070815 3.032150 3.089844 3.027989 2.770674 2.758827 2.687069 2.777512 2.714247 2.619840 2.700019 2.655882 2.762499 2.641229 2.908049 2.728906 2.751670 2.766501 2.592865 2.697388 2.824480 2.869573 2.855419 2.837858 3.037629 2.880598 3.692354 2.909409 3.498619 5.103623 5.203530 5.325716 13.882159 13.836932 13.866820 29.739408 57.399598 57.404208 57.397730 57.416944 57.402857 57.409971 57.410162 57.398972 57.376284 57.393892 57.385160 57.375894 57.386128 80.074072 80.075864 105.846469 105.841694 105.839803 495.230670 1.235512629652D+03 PT10034.500S 2017-05-12T12:54:16.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.222301 -0.172807 -0.178791 -0.209837 -0.358562 -0.359788 0.080966 -0.027266 -0.806420 -0.432056 -0.756894 0.162384 0.175214 -0.369740 -0.368017 -0.717966 -0.723205 -0.724076 0.148379 0.192068 0.298108 0.286319 0.254762 0.232848 0.283229 0.275549 0.217869 0.197372 0.216294 0.198158 0.235453 0.249967 0.225727 0.367982 0.365492 0.217619 0.238998 0.204740 0.219133 0.205957 0.232539 0.00000 -14.07692 -10.07649 -10.04819 -10.04578 -9.96833 -9.93797 -9.93328 -9.91728 -9.90509 -9.90074 -9.88794 -9.88671 -9.87821 -9.87717 -7.67625 -5.69963 -5.69487 -5.68533 -1.01842 -0.99175 -0.98939 -0.90381 -0.86750 -0.78318 -0.74521 -0.70501 -0.67926 -0.67184 -0.64775 -0.63119 -0.61832 -0.59848 -0.58381 -0.56172 -0.53497 -0.53159 -0.52109 -0.48478 -0.47277 -0.45804 -0.43073 -0.41963 -0.41699 -0.41612 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 0.74105 1.22734 0.97797 1.00821 1.06774 0.88916 1.79178 1.80007 1.80283 0.21212 0.21121 0.21066 0.61134 0.71331 0.74999 0.45256 0.66644 0.73276 1.13254 0.85912 0.97731 0.85984 1.07363 1.06709 1.23036 0.37412 0.22943 0.40273 1.13252 0.85912 0.97198 0.87641 1.02513 1.10002 1.25008 0.30878 0.29344 0.42406 1.13254 0.85915 0.97850 0.85039 1.07529 1.27053 1.02774 0.36283 0.42771 0.23505 1.15918 0.83106 0.83309 0.71613 1.11501 1.00341 1.00787 0.40222 0.18208 0.11529 1.15918 0.83104 0.83209 0.72498 1.09607 1.01793 1.01116 0.33414 0.23511 0.13368 1.17435 0.81385 0.72771 0.54658 0.87770 0.84463 0.87264 -0.01177 -0.03701 0.07311 1.17437 0.81411 0.72414 0.56023 0.86289 0.88189 0.85539 0.06995 0.06578 0.00559 1.17432 0.81416 0.71014 0.85541 0.82968 0.94452 0.86720 0.11878 0.26213 0.19437 1.17433 0.81413 0.72479 0.65214 0.85727 0.91595 0.86652 0.13785 0.15052 0.10369 1.17438 0.81411 0.71513 0.82484 0.84020 0.86114 0.92179 0.13905 0.21996 0.22955 1.17457 0.81392 0.79248 0.25913 0.75710 0.88567 0.82432 0.14968 0.07455 0.08494 1.17458 0.81393 0.79185 0.28128 0.76705 0.86601 0.82969 0.07256 0.11713 0.07347 1.17431 0.81424 0.72346 0.62357 0.91535 0.87192 0.86385 0.15607 0.08777 0.11972 1.17431 0.81425 0.72343 0.62519 0.90264 0.87237 0.87558 0.14999 0.11768 0.10443 1.17422 0.81436 0.72236 0.70441 0.92463 0.89541 0.89511 0.20767 0.17820 0.18568 1.17424 0.81433 0.72217 0.70208 0.91777 0.86894 0.91774 0.23297 0.14729 0.23318 1.17425 0.81436 0.72375 0.69140 0.91238 0.91303 0.87812 0.22491 0.22257 0.16031 1.17446 0.81444 0.79667 0.12840 0.80233 0.84124 0.85957 0.14566 0.20679 0.07505 0.51312 0.29600 0.50800 0.20055 0.50686 0.20329 0.50984 0.23811 0.51285 0.26800 0.51366 0.21184 0.50943 0.18380 0.51178 0.28146 0.51439 0.29387 0.51247 0.27645 0.51463 0.28854 0.51161 0.26412 0.50826 0.23837 0.50906 0.26801 0.47996 0.15088 0.48016 0.15422 0.51098 0.27535 0.51168 0.24605 0.51059 0.28006 0.51080 0.27203 0.51081 0.28392 0.51151 0.25716 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.133479 -0.206161 -0.241531 -0.219729 -0.365347 -0.375394 0.118191 -0.014344 -0.770726 -0.397220 -0.740143 0.183655 0.212454 -0.350255 -0.359881 -0.702050 -0.730733 -0.715083 0.155372 0.190876 0.291452 0.289847 0.252056 0.219149 0.274492 0.306765 0.206752 0.191743 0.211082 0.196830 0.224265 0.253370 0.222935 0.369162 0.365628 0.213666 0.242268 0.209344 0.217165 0.205275 0.231324 0.00000 1.14280808e-02 -7.19205592e-01 7.00004037e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0290 -1.8280 1.7792 2.5511 -116.8454 -132.1364 -125.9725 -1.8621 6.9830 -3.8327 8.1394 -7.1516 -0.9877 -1.8621 6.9830 -3.8327 102.8411 -9.5041 20.1567 42.6812 -2.9799 10.6337 19.1327 2.4089 -34.1195 -14.5847 -5083.1168 -1400.6000 -1922.5182 251.0741 35.5851 178.9310 -105.2005 90.4765 -121.8281 -1079.1752 -1241.7643 -505.3954 -105.1689 -52.4441 98.4788 0 -1240.7183202 9.678E-9 1.07E-5 6.0514307,-5.3170665,-0.7343642,-1.3844227,5.1916872,-2.8494965 C01 [X(C13H22N2O3S1)] 0.0114281 -0.7192056 0.700004 @ 0.000008375 -0.000005223 0.000024159 0.000016204 -0.000001051 0.000021990 -0.000002142 0.000005817 -0.000022761 -0.000016070 0.000024502 -0.000006007 -0.000014666 0.000011330 0.000012055 -0.000005157 0.000005949 -0.000014657 0.000014712 -0.000003538 -0.000005531 -0.000001846 0.000005572 0.000003143 -0.000014572 -0.000002249 -0.000004551 -0.000007727 -0.000002062 -0.000010409 -0.000001705 -0.000015115 -0.000000404 -0.000046031 0.000005010 -0.000030082 0.000008344 0.000011128 0.000017022 -0.000003551 -0.000002276 -0.000004778 -0.000004863 -0.000003407 0.000000204 0.000016915 -0.000008014 -0.000000729 0.000000104 0.000016582 -0.000003581 0.000004484 -0.000009047 -0.000000086 0.000040753 0.000005009 0.000018897 0.000001448 -0.000006816 -0.000002973 0.000003389 -0.000008617 -0.000000999 -0.000007741 -0.000001807 0.000000094 -0.000002799 -0.000000291 0.000001199 0.000006824 0.000004045 -0.000000430 -0.000000441 -0.000006759 -0.000000706 0.000008487 -0.000012048 -0.000006743 -0.000002912 0.000003462 0.000001076 0.000001617 0.000002330 -0.000005546 -0.000007569 -0.000001332 0.000011476 -0.000001211 -0.000002324 0.000009600 -0.000001267 -0.000010418 0.000000384 -0.000002713 -0.000001901 -0.000008822 0.000000554 -0.000006310 -0.000011178 -0.000005178 0.000013540 0.000008014 0.000005385 0.000010413 -0.000008351 0.000000439 0.000010536 -0.000010425 0.000010299 0.000004049 0.000004870 0.000009767 0.000004430 -0.000005420 -0.000002573 -0.000011265 0.000013152 0.000001512 -0.000014027 0.000004810 -0.000006875 -0.000007808 0.000013025 264.21569999999986 AuxInfo=1/0/N:17,18,16,14,15,10,11,9,8,12,13,19,7,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s7;s1s8;s2s5s7;s3s6s7;s8;s8;s10;s14;s15;s4s5s6;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000048725 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H22N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.21569999999986 0 1 AuxInfo=1/0/N:17,18,16,14,15,10,11,9,8,12,13,19,7,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s7;s1s8;s2s5s7;s3s6s7;s8;s8;s10;s14;s15;s4s5s6;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22276.inp" -scrdir="/scratch/" chk=000048725-Freq.chk nprocshared=8 mem=31GB #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 000048725 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 32 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000265 0.000083 0.086625 0.026951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.219560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1703.0051790088 242 556 242 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 AuxInfo=1/0/N:17,18,16,14,15,10,11,9,8,12,13,19,7,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s7;s1s8;s2s5s7;s3s6s7;s8;s8;s10;s14;s15;s4s5s6;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.541304 0.000000 3.558208 4.840356 0.000000 5.570033 4.648290 4.640454 0.000000 4.046377 2.311786 4.095029 2.338294 0.000000 4.086771 4.096246 2.308862 2.337793 2.363525 0.000000 2.851796 2.457896 2.462960 4.228977 2.514723 2.507661 0.000000 2.862594 6.350045 4.448328 7.046757 6.297204 5.488697 5.188159 0.000000 1.899868 2.901210 2.904944 5.507017 3.707234 3.714843 1.544687 4.319710 0.000000 4.298489 3.090310 3.202436 4.967262 3.360651 3.376894 1.590876 6.582403 2.587056 0.000000 1.913928 5.311389 3.375956 6.561280 5.489987 4.717423 3.923177 1.544204 2.910572 5.196948 0.000000 3.215216 1.256532 3.756014 3.655495 1.406315 2.843445 1.542482 5.817820 2.513631 2.481449 4.778306 0.000000 3.236840 3.751073 1.260293 3.654189 2.842724 1.406088 1.536340 4.800129 2.514260 2.536104 3.734567 2.583683 0.000000 3.383820 6.463662 4.379591 6.156197 5.882205 4.908209 5.308936 1.554506 4.862672 6.788876 2.583330 5.758041 4.611883 0.000000 3.264398 6.647624 5.770525 7.889486 6.929338 6.581759 6.013002 1.555276 4.973951 7.445210 2.586327 6.380053 5.923503 2.556623 0.000000 4.925991 4.506351 3.185318 6.106852 4.776249 4.189053 2.650220 6.782561 3.121999 1.541353 5.313602 3.911769 3.121537 7.157350 7.782061 0.000000 4.173491 6.940670 3.777560 5.855429 5.989726 4.444347 5.346172 2.608136 5.189026 6.665402 3.168486 6.012922 4.266752 1.544570 3.954345 6.861400 0.000000 3.826865 7.106545 6.468467 9.042818 7.800941 7.565513 6.545432 2.610933 5.244108 7.812906 3.096761 7.015568 6.691481 3.964255 1.543555 7.993869 5.203042 0.000000 4.495296 3.635248 3.632354 1.255131 1.405337 1.407236 2.975509 6.219968 4.267071 3.813553 5.547100 2.520014 2.520430 5.549455 7.082071 4.980505 5.336188 8.115292 0.000000 3.814851 7.309471 4.836613 7.864924 7.228181 6.172551 5.931705 1.114507 5.032897 7.211594 2.125587 6.731766 5.426194 2.166410 2.166203 7.196668 2.769228 2.836389 7.049841 0.000000 2.465540 3.950779 2.624059 6.153309 4.582843 4.094131 2.184108 4.222759 1.099866 2.856789 2.690154 3.477668 2.723048 4.930153 5.054750 2.808312 5.079326 5.188177 4.922998 4.714622 0.000000 2.464140 2.617401 3.953190 6.152929 4.088408 4.584318 2.179105 5.056826 1.100634 2.803875 3.683189 2.720712 3.473256 5.727915 5.450677 3.412092 6.205374 5.500309 4.921237 5.789799 1.807729 0.000000 4.550679 2.708037 4.193218 5.570821 3.656674 4.256382 2.174658 7.086066 2.819709 1.106649 5.679186 2.580065 3.466027 7.409097 7.760263 2.184436 7.469589 7.995472 4.435883 7.773328 3.251056 2.589550 0.000000 5.055935 3.437961 3.545631 4.415389 3.136776 3.148052 2.205717 7.276097 3.528030 1.108420 5.985147 2.700112 2.752245 7.275393 8.199367 2.180112 7.018408 8.703273 3.415321 7.923824 3.849910 3.806516 1.778600 0.000000 2.467920 5.709664 3.997874 7.501069 6.234345 5.573089 4.390983 2.195619 3.111860 5.465258 1.103153 5.335170 4.434956 3.537671 2.855552 5.388876 4.125216 2.773015 6.420084 2.439261 2.673166 3.661542 5.830972 6.377954 0.000000 2.469174 5.436487 2.452348 6.153283 5.303704 4.107643 3.608192 2.203205 2.905434 4.763331 1.102096 4.693506 3.086227 2.789589 3.547192 4.723440 2.793127 4.130646 5.148417 2.514368 2.476437 3.867714 5.426784 5.465848 1.798379 0.000000 2.924770 5.648830 4.291372 5.340360 5.002843 4.351308 4.786629 2.182864 4.491735 6.339732 2.822620 4.978381 4.213306 1.108422 2.851258 6.935442 2.183647 4.296581 4.760836 3.082869 4.799946 5.304148 6.895468 6.762187 3.855426 3.089593 0.000000 4.300715 7.362778 5.462462 6.891859 6.762492 5.872365 6.374472 2.168048 5.902792 7.876526 3.515317 6.716316 5.685487 1.108832 2.665212 8.265368 2.175154 4.129672 6.413172 2.533592 5.989932 6.712723 8.471865 8.346613 4.346316 3.824823 1.775544 0.000000 2.858398 5.936815 5.811194 7.345118 6.282144 6.273220 5.662740 2.185503 4.712040 7.151926 2.892933 5.775736 5.724286 2.785715 1.108873 7.698393 4.281484 2.176965 6.566916 3.084931 5.032779 5.095703 7.380369 7.861743 3.302441 3.871962 2.629905 2.955058 0.000000 4.269843 7.587026 6.551798 8.432723 7.696577 7.268650 6.967411 2.167505 6.019857 8.435848 3.517551 7.282209 6.742418 2.725108 1.108639 8.777773 4.115222 2.178353 7.743745 2.476106 6.093285 6.534562 8.794303 9.137313 3.836273 4.353825 3.156342 2.364346 1.774382 0.000000 4.680252 4.696260 3.515141 6.871714 5.351296 4.862467 2.973204 6.464612 2.865020 2.205269 4.937039 4.283314 3.611699 7.072466 7.366801 1.103898 6.918163 7.382658 5.680506 6.819760 2.327396 3.002262 2.519823 3.108992 4.799292 4.473469 6.934918 8.163160 7.351236 8.399663 0.000000 5.033179 5.122255 2.524506 5.921356 4.965511 3.831777 2.908523 6.493641 3.448157 2.207311 5.110189 4.307696 2.798570 6.756213 7.661444 1.102970 6.248062 7.984868 4.863010 6.805328 2.965041 4.021429 3.115037 2.589710 5.282251 4.331956 6.639945 7.857629 7.679933 8.587550 1.783855 0.000000 5.985713 5.144683 4.167960 6.710144 5.444634 4.976782 3.584758 7.883519 4.142604 2.171491 6.408450 4.652403 4.075201 8.249378 8.873474 1.105108 7.902348 9.038357 5.664694 8.274968 3.862548 4.273157 2.535718 2.462484 6.436864 5.809389 8.014742 9.358022 8.778157 9.876712 1.780716 1.788616 0.000000 4.712515 2.512409 5.114186 2.534463 1.025395 3.280767 3.440335 6.998591 4.520612 4.170212 6.290749 2.082348 3.865582 6.529502 7.477485 5.652446 6.747480 8.365127 2.066859 7.984830 5.471938 4.744410 4.277303 3.877963 7.032411 6.204695 5.561880 7.321740 6.719429 8.200922 6.218452 5.920588 6.240971 0.000000 4.764704 5.116667 2.505810 2.530236 3.278830 1.025569 3.433210 5.681815 4.530149 4.200876 5.077536 3.866322 2.082673 4.921678 6.897682 4.784426 4.169826 7.969940 2.066624 6.247606 4.750909 5.475403 5.158952 3.904367 5.983756 4.344343 4.494693 5.820570 6.692073 7.477842 5.483635 4.219317 5.532018 4.106388 0.000000 4.915312 7.349540 4.338410 5.557205 6.097171 4.522227 5.868952 3.558020 5.936754 7.186042 4.180764 6.366985 4.681712 2.194949 4.738312 7.494468 1.105949 6.103154 5.273664 3.774970 5.936166 6.958706 8.022421 7.390886 5.183962 3.801192 2.536125 2.494088 4.933491 4.753207 7.679855 6.847657 8.498229 6.772471 4.083120 0.000000 3.790967 6.287626 2.694356 5.259306 5.304003 3.559844 4.459582 2.922825 4.444240 5.679336 2.903890 5.277675 3.274899 2.210932 4.387622 5.821668 1.105059 5.496314 4.620649 3.167972 4.281161 5.514549 6.542923 6.008792 3.863290 2.216114 2.549283 3.110487 4.633403 4.786427 5.945598 5.171256 6.842630 6.153890 3.304761 1.784463 0.000000 4.900735 7.853990 4.309088 6.865640 7.000313 5.330027 6.118573 2.860169 5.834940 7.339248 3.527639 6.937125 5.026080 2.199447 4.224377 7.330074 1.107007 5.308403 6.333433 2.565894 5.541421 6.845654 8.167811 7.743028 4.289181 3.111631 3.110240 2.552447 4.793613 4.268129 7.304670 6.640170 8.351942 7.796894 4.987554 1.785575 1.785687 0.000000 4.600178 7.659399 7.490867 9.759804 8.472359 8.440687 7.385629 3.558114 6.080128 8.666672 4.140156 7.699365 7.624452 4.745560 2.193637 8.930345 6.093206 1.105470 8.872085 3.807408 6.125366 6.212169 8.760663 9.557853 3.834815 5.198247 4.985759 4.732062 2.544803 2.480663 8.302395 8.987071 9.960423 8.940606 8.877289 6.913460 6.467751 6.220569 0.000000 4.529647 7.911023 6.682717 9.672968 8.527392 8.036312 7.077226 2.847223 5.761473 8.263322 3.370310 7.730809 7.097627 4.274133 2.202313 8.250466 5.304662 1.107056 8.734570 2.624035 5.500920 6.087756 8.518030 9.172520 2.880772 4.251038 4.840256 4.397717 3.107656 2.581671 7.588200 8.150489 9.279939 9.169021 8.352682 6.262909 5.623341 5.179763 1.786691 0.000000 3.304485 6.382071 6.088046 8.789725 7.322768 7.234076 5.892617 2.943171 4.483857 7.054705 2.849523 6.388640 6.244671 4.363370 2.202117 7.225438 5.516125 1.104950 7.769690 3.307505 4.436715 4.598037 7.142934 8.003629 2.304353 3.899149 4.544794 4.762756 2.510264 3.104823 6.550028 7.331275 8.233971 7.899424 7.747290 6.465762 5.595652 5.714359 1.780090 1.792066 0.000000 C13H22N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.21569999999986 AuxInfo=1/0/N:17,18,16,14,15,10,11,9,8,12,13,19,7,5,6,2,3,4,1/E:(1,2)(4,5)(10,11)(14,15)(16,17)/CRV:10.3,11.3,12.3,16.1,17.1,18.1/rA:41SO1O1O1NNCCCCCC3C3CCCCCC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s7;s7;s1s8;s2s5s7;s3s6s7;s8;s8;s10;s14;s15;s4s5s6;s8;s9;s9;s10;s10;s11;s11;s14;s14;s15;s15;s16;s16;s16;s5;s6;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4660911 0.2207148 0.1995255 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= 13203 NPrTT= 65444 LenC2= 11860 LenP2D= 36999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 2.70D-03 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 232 232 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1240.12809460372 -1240.26354673540 -0.135452131683 -1240.45219719816 -0.188650462761 -1239.21979873879 1.232398459368 -1240.63284200856 -1.413043269766 -1240.68819688999 -0.055354881435 -1240.71628746524 -0.028090575243 -1240.71777174635 -0.001484281119 -1240.71781844383 -0.000046697478 -1240.71782436328 -0.000005919449 -1240.71830760925 -0.000483245966 -1240.71830815636 -0.000000547112 -1240.71830811592 0.000000040433 -1240.71830836043 -0.000000244508 -1240.71830840651 -0.000000046080 -1240.71830840799 -0.000000001473 -1240.71830840809 -0.000000000102 -1240.71830840820 -0.000000000109 -1240.71830840820 -0.000000000007 -1240.71830841 19 1.235512690625e+03 -6.316796701775e+03 2.137560523733e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439655354. IVT= 198116 IEndB= 198116 NGot= 4160749568 MDV= 3728268547 LenX= 3728268547 LenY= 3728209542 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439469263. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 2.63D+02 8.02D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.04D+02 2.13D+00. 123 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.91D-01 7.82D-02. 123 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 2.25D-04 1.20D-03. 70 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 3.05D-08 1.51D-05. 7 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 2.57D-12 1.38D-07. 3 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 9.00D-16 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 572 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.460 -4.744 184.709 7.264 -1.143 161.024 295.359 -18.834 339.148 36.697 1.217 316.696 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2662.100S 2017-05-12T21:01:57.000+02:00 -88.07569 -18.78102 -18.78013 -18.77833 -14.07770 -14.07691 -10.07649 -10.04817 -10.04577 -9.96832 -9.93796 -9.93327 -9.91730 -9.90510 -9.90073 -9.88795 -9.88671 -9.87822 -9.87718 -7.67625 -5.69962 -5.69486 -5.68533 -1.01841 -0.99174 -0.98938 -0.90380 -0.86749 -0.78317 -0.74522 -0.70501 -0.67925 -0.67185 -0.64775 -0.63119 -0.61831 -0.59849 -0.58381 -0.56173 -0.53496 -0.53160 -0.52108 -0.48478 -0.47277 -0.45804 -0.43073 -0.41962 -0.41699 -0.41612 -0.40884 -0.40204 -0.39665 -0.39293 -0.37931 -0.37582 -0.36456 -0.35713 -0.35529 -0.34727 -0.34355 -0.34077 -0.33715 -0.33069 -0.32213 -0.30633 -0.30354 -0.29193 -0.28670 -0.27641 -0.27532 -0.27103 -0.26893 -0.26817 -0.25905 -0.25081 -0.23096 -0.19119 -0.10204 -0.06801 -0.01236 0.00135 0.01424 0.03773 0.05776 0.07321 0.08605 0.09492 0.09727 0.10110 0.10609 0.11076 0.11679 0.11822 0.12682 0.12829 0.13676 0.14054 0.14259 0.14796 0.15297 0.15407 0.15698 0.16071 0.16906 0.17155 0.17306 0.17739 0.18263 0.18714 0.19160 0.20075 0.20544 0.20763 0.21884 0.22391 0.22505 0.22931 0.23985 0.24979 0.25333 0.26117 0.26735 0.27285 0.27941 0.28422 0.28879 0.29596 0.30311 0.30890 0.31773 0.32521 0.32731 0.34072 0.34882 0.35739 0.35967 0.37123 0.37744 0.38702 0.39048 0.39693 0.41369 0.41678 0.42930 0.43631 0.43760 0.45475 0.46917 0.47811 0.48209 0.49069 0.49378 0.49999 0.51050 0.51600 0.52320 0.53186 0.53793 0.54680 0.57437 0.58173 0.59860 0.61374 0.63504 0.64943 0.67748 0.68789 0.70500 0.71275 0.75224 0.76510 0.78284 0.79264 0.79586 0.80484 0.82467 0.84240 0.85029 0.85618 0.88064 0.88341 0.89636 0.90247 0.92984 0.94297 0.96895 0.97221 0.99702 1.00681 1.02798 1.04208 1.05485 1.05924 1.07566 1.08880 1.09686 1.09957 1.10093 1.11830 1.12112 1.13456 1.15474 1.16527 1.17528 1.17697 1.19815 1.21880 1.23779 1.27818 1.31264 1.31989 1.35411 1.36300 1.40564 1.43409 1.45840 1.61233 1.70892 1.77629 5.18371 5.21337 5.34526 7.45372 22.30634 22.39480 22.47128 22.48186 22.57797 22.57952 22.60099 22.60382 22.63937 22.64970 22.66626 22.67898 22.68530 31.42359 31.45647 41.49963 41.53448 41.56762 191.69606 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 S O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.133597 -0.206144 -0.241668 -0.219663 -0.365081 -0.375043 0.118347 -0.014463 -0.770760 -0.397215 -0.739984 0.183309 0.212480 -0.350208 -0.359776 -0.702092 -0.730696 -0.715192 0.154855 0.190868 0.291430 0.289861 0.252015 0.219136 0.274501 0.306720 0.206756 0.191729 0.211079 0.196826 0.224267 0.253372 0.222946 0.369166 0.365627 0.213660 0.242261 0.209331 0.217194 0.205311 0.231338 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 S O O O N N C C C C C C C C C C C C C 0.133597 -0.206144 -0.241668 -0.219663 0.004085 -0.009415 0.118347 0.176406 -0.189469 0.073936 -0.158763 0.183309 0.212480 0.048278 0.048128 -0.001507 -0.065444 -0.061349 0.154855 0.00000 -1.05026217e-01 -4.18761812e-01 9.06315311e-01 1.97460085e+02 -4.74388796e+00 1.84709198e+02 7.26445192e+00 -1.14335947e+00 1.61024050e+02 -10.7326 -7.8950 -4.5360 -0.0009 -0.0005 0.0012 6.2492 23.0398 33.7070 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -2.0151 22.7791 33.5172 48.1170 67.3307 75.3284 82.1904 120.8559 129.7011 139.7461 146.5716 151.2022 162.8460 181.4174 200.5868 216.2291 249.2570 256.3125 258.0694 283.0015 315.6353 324.9928 355.9690 359.5874 386.7122 412.6064 446.7594 454.9514 482.1765 490.3301 584.8816 622.1309 646.6022 657.7196 661.7195 689.6676 708.5579 738.7818 752.8646 757.1162 762.7506 772.9683 787.8645 825.4665 838.5202 853.7430 931.0486 942.6630 971.1234 988.3501 991.1066 1013.8447 1014.6407 1046.9052 1053.4183 1070.0772 1072.8127 1095.1657 1103.1974 1160.4464 1173.3128 1185.7109 1195.2239 1234.4559 1239.5111 1247.1035 1257.7886 1270.5137 1289.2429 1289.6506 1318.6000 1333.0417 1337.3988 1344.0798 1346.0575 1364.1542 1377.0409 1378.9358 1388.1048 1392.2285 1403.9211 1421.9268 1454.6466 1461.8182 1464.2887 1470.2240 1476.0265 1476.7746 1481.3894 1489.0027 1492.7329 1498.7540 1612.2227 1651.0746 1678.3216 2929.1680 2969.3581 2973.0396 2973.8376 2975.7307 2982.3364 2994.2901 3019.0631 3021.7213 3027.6080 3042.6930 3056.0623 3065.0147 3067.4761 3074.2880 3076.7901 3083.9781 3093.6809 3100.7559 3136.4032 3517.8288 3521.1587 4.1805 4.9541 6.3978 4.6134 3.5208 2.3195 2.4469 4.5204 5.0789 1.9250 4.8535 2.6046 8.8607 2.6710 2.1305 2.1898 1.5203 1.3929 1.3726 2.8614 2.5770 2.5688 9.1670 10.1584 3.2958 5.7174 2.1394 4.6690 5.2285 4.3504 9.1715 3.7580 2.7311 3.8574 2.8768 4.0283 5.5883 5.1209 1.7121 1.2032 1.6700 1.3611 1.7216 1.8440 1.4804 1.7858 3.4483 1.5281 1.7497 1.8822 3.4039 1.8231 1.7316 1.4385 3.5783 2.5380 1.8274 1.5304 1.6961 2.8712 2.4365 2.1955 1.3031 1.5056 1.4937 1.3210 1.2764 1.1104 1.6553 1.2723 1.6288 1.9594 1.4162 1.5850 1.4255 8.3669 1.6157 1.9774 1.2180 1.2124 1.2021 1.0939 1.0789 1.0766 1.0831 1.0662 1.0547 1.0431 1.0515 1.0498 1.0503 1.0535 6.6850 8.5404 5.5148 1.0817 1.0577 1.0390 1.0369 1.0589 1.0595 1.0370 1.1001 1.0625 1.0959 1.1017 1.0574 1.0991 1.0991 1.1002 1.0998 1.0989 1.1071 1.1004 1.1078 1.0763 1.0776 0.0000 0.0015 0.0042 0.0063 0.0094 0.0078 0.0097 0.0389 0.0503 0.0221 0.0614 0.0351 0.1384 0.0518 0.0505 0.0603 0.0557 0.0539 0.0539 0.1350 0.1513 0.1599 0.6844 0.7739 0.2904 0.5735 0.2516 0.5694 0.7162 0.6163 1.8485 0.8570 0.6728 0.9832 0.7422 1.1289 1.6530 1.6467 0.5718 0.4064 0.5724 0.4791 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