Gaussian 09 GINC-KIMIK2027 CBGUSER 000290033 EM64L-G09RevD.01 12-Apr-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 338.2725999999997 0 1 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,11,9,10,12,13,7,8,18,6,5,2,3,4,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42SO1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s7;s1s8;s6;s7;s8;s12;s13;s12;s13;s4s5s11;s14;s15;s16;s17;s19s21;s20s22;s4;s9;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31888.inp" -scrdir="/scratch/" chk=000290033.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 000290033 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 25 25 25 2 3 9 10 18 25 18 7 8 11 9 12 10 13 26 27 18 28 29 14 16 15 17 19 30 20 31 21 32 22 33 23 34 24 35 23 36 24 37 38 39 40 41 42 1.4543 1.4561 1.7185 1.7185 1.3746 1.4544 1.2052 1.4272 1.4272 1.4764 1.3403 1.4901 1.3403 1.4901 1.0944 1.0944 1.5226 1.1214 1.1214 1.4019 1.4027 1.4027 1.4019 1.3974 1.0942 1.3971 1.0909 1.3971 1.0909 1.3974 1.0942 1.3988 1.0898 1.3993 1.0897 1.3993 1.0897 1.3988 1.0898 1.0898 1.0898 1.0945 1.0945 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 18 7 7 8 6 6 9 6 6 10 1 1 7 1 1 8 6 6 6 18 18 28 7 7 14 8 8 15 12 12 19 13 13 20 12 12 21 13 13 22 4 4 5 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 4 4 4 40 40 41 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 9 10 9 10 10 25 8 11 11 9 12 12 10 13 13 7 26 26 8 27 27 18 28 29 28 29 29 14 16 16 15 17 17 19 30 30 20 31 31 21 32 32 22 33 33 5 11 11 23 34 34 24 35 35 23 36 36 24 37 37 21 38 38 22 39 39 40 41 42 41 42 42 117.1759 109.7821 109.7821 108.7831 108.7828 101.36 116.8785 121.3941 119.0937 119.0939 122.2653 116.7453 120.9837 122.265 116.7453 120.984 124.8432 115.4753 119.6753 124.8433 115.4752 119.6753 112.6709 110.5109 110.5102 109.0265 109.0254 104.7833 119.9595 119.546 120.4367 119.5461 119.9594 120.4366 119.5842 120.0293 120.3864 119.594 120.0735 120.3279 119.594 120.0732 120.3281 119.5843 120.0292 120.3865 122.7311 106.9074 130.3614 120.1425 119.7792 120.0774 120.1157 119.8593 120.0232 120.1157 119.8595 120.0231 120.1424 119.7794 120.0771 120.1247 119.9617 119.9128 120.1247 119.9129 119.9616 109.5719 109.5582 102.3715 110.9323 112.027 112.0268 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 10 10 2 2 3 3 9 9 25 25 18 18 18 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 6 6 28 28 29 29 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 12 12 30 30 13 13 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 18 18 25 25 25 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 18 18 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 7 26 7 26 7 26 8 27 8 27 8 27 5 11 40 41 42 9 12 9 12 10 13 10 13 18 28 29 18 28 29 1 26 1 26 14 16 14 16 1 27 1 27 15 17 15 17 4 5 4 5 4 5 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 19 38 19 38 20 39 20 39 129.7064 -51.2081 -100.8742 78.2113 13.6588 -167.2556 -129.7072 51.2081 100.8736 -78.2111 -13.6596 167.2556 -0.0095 179.9934 60.847 -61.0704 179.8914 -13.6389 167.2233 173.8523 -5.2855 13.6381 -167.2226 -173.8532 5.2862 86.3456 -151.4132 -35.8936 -86.3375 35.9037 151.4233 -1.9821 178.9681 177.1198 -1.9299 -81.9733 100.7817 98.877 -78.368 1.9837 -178.9674 -177.1198 1.9291 -100.7753 81.9799 78.3758 -98.869 179.9825 -0.0144 56.9088 -123.088 -56.9457 123.0575 -177.5938 2.4283 -0.3737 179.6484 177.8158 -1.4037 0.5842 -178.6353 -177.8153 1.4039 -0.5839 178.6353 177.5931 -2.4288 0.3732 -179.6487 -0.0183 179.6155 179.9595 -0.4067 0.4032 179.9172 -178.814 0.7 -0.4031 -179.917 178.8143 -0.6995 0.0186 -179.6149 -179.9594 0.4071 0.1973 179.8656 -179.4354 0.2329 -0.0154 179.6528 -179.5286 0.1397 0.0151 -179.6533 179.5282 -0.1403 -0.1972 -179.8653 179.4351 -0.233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 252 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15497 LenP2D= 48337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.38D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00288 0.00499 0.00915 0.00972 0.01478 0.01558 0.01604 0.01756 0.01779 0.01984 0.02021 0.02058 0.02071 0.02087 0.02092 0.02101 0.02102 0.02105 0.02106 0.02108 0.02113 0.02114 0.02115 0.02118 0.02129 0.02162 0.02181 0.02207 0.02324 0.02926 0.03375 0.04386 0.06054 0.06410 0.09540 0.10189 0.10532 0.10667 0.11736 0.11931 0.12405 0.13366 0.14633 0.15937 0.15979 0.15993 0.15999 0.15999 0.15999 0.16000 0.16000 0.16002 0.16003 0.16009 0.16011 0.16054 0.16193 0.17906 0.21328 0.21999 0.22000 0.22026 0.22065 0.22801 0.23437 0.23440 0.23514 0.24089 0.24784 0.24925 0.24957 0.25155 0.25341 0.26226 0.29961 0.31383 0.31558 0.32573 0.32849 0.33233 0.33323 0.34150 0.34229 0.34288 0.34303 0.34307 0.34338 0.34531 0.34713 0.34745 0.34835 0.34838 0.34842 0.34846 0.34846 0.35008 0.36461 0.37472 0.37724 0.39117 0.41604 0.41645 0.41709 0.41731 0.45399 0.45406 0.45530 0.45778 0.45847 0.45933 0.46082 0.47017 0.49024 0.50607 0.52110 0.54053 0.57460 0.93460 1.02958 RFO step: Lambda=-2.77256208D-07. 1 2 3 0.00199675 0.00000111 0.00000000 0.00000160 0.00000154 0.00000154 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.09477 3.10296 3.48190 3.48186 2.62395 2.80742 2.35901 2.68351 2.68340 2.79253 2.58796 2.83771 2.58801 2.83763 2.06125 2.06125 2.89928 2.08387 2.08386 2.68409 2.68476 2.68481 2.68409 2.66845 2.06748 2.66897 2.07089 2.66903 2.07089 2.66850 2.06747 2.67371 2.07013 2.67181 2.06977 2.67187 2.06977 2.67375 2.07013 2.07035 2.07035 2.08342 2.08343 2.07538 2.06247 1.92658 1.92675 1.90776 1.90751 1.69779 2.02468 2.13109 2.06959 2.06984 2.17185 2.07709 2.03425 2.17181 2.07720 2.03418 2.15601 1.97690 2.14941 2.15601 1.97685 2.14942 2.02144 1.91218 1.91200 1.87368 1.87362 1.86430 2.12219 2.07455 2.08401 2.07390 2.12289 2.08397 2.09402 2.09064 2.09828 2.10066 2.08201 2.10051 2.10056 2.08201 2.10062 2.09394 2.09061 2.09838 2.16352 1.88535 2.23432 2.10210 2.08547 2.09553 2.09547 2.08994 2.09775 2.09551 2.08988 2.09777 2.10217 2.08543 2.09550 2.09002 2.09710 2.09601 2.09001 2.09606 2.09706 1.91988 1.91989 1.82726 1.91106 1.94221 1.94223 2.35862 -0.82653 -1.62783 1.47021 0.35192 -2.83323 -2.35892 0.82713 1.62759 -1.46954 -0.35236 2.83369 -0.00024 3.14136 1.05378 -1.05272 -3.14107 -0.18542 2.95585 2.78341 -0.35850 0.18494 -2.95760 -2.78387 0.35678 1.65377 -2.50760 -0.46784 -1.65444 0.46738 2.50714 -0.14102 3.04838 3.00089 -0.09291 -1.15971 2.05734 1.98159 -1.08455 0.14192 -3.04846 -2.99875 0.09406 -2.05935 1.15742 1.08137 -1.98505 3.14147 -0.00012 0.99921 -2.14238 -0.99974 2.14186 -3.07530 0.04270 -0.00956 3.10844 3.08607 -0.05639 0.01825 -3.12421 -3.08599 0.05645 -0.01786 3.12458 3.07522 -0.04252 0.00922 -3.10852 -0.00462 3.12297 -3.12252 0.00507 0.01250 -3.13714 -3.12995 0.00360 -0.01273 3.13709 3.12974 -0.00363 0.00476 -3.12285 3.12239 -0.00522 0.01024 3.14064 -3.11727 0.01313 0.00159 3.13203 -3.13193 -0.00148 -0.00155 -3.13196 3.13177 0.00137 -0.01022 -3.14066 3.11731 -0.01313 0.00006 0.00020 -0.00008 -0.00008 0.00005 -0.00003 0.00017 -0.00002 -0.00001 0.00000 0.00007 -0.00004 0.00008 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 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 -0.00004 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00005 -0.00009 0.00005 0.00004 -0.00010 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 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0.00043 0.00039 0.00004 0.00000 0.00025 0.00029 0.00031 0.00035 0.00037 0.00041 -0.00024 0.00019 -0.00035 0.00008 0.00017 0.00018 0.00027 0.00028 -0.00021 -0.00021 -0.00017 -0.00017 0.00031 -0.00015 0.00028 -0.00019 0.00024 0.00032 -0.00019 -0.00011 0.00002 -0.00002 0.00003 -0.00002 -0.00008 0.00001 -0.00009 0.00000 -0.00024 -0.00034 0.00023 0.00013 -0.00004 -0.00010 -0.00012 -0.00018 0.00001 0.00004 0.00005 0.00009 -0.00004 0.00002 -0.00013 -0.00007 0.00010 0.00007 0.00019 0.00016 0.00028 0.00056 -0.00079 -0.00080 0.00008 -0.00008 0.00020 -0.00008 -0.00007 -0.00012 0.00019 -0.00011 0.00021 -0.00013 0.00003 0.00003 0.00012 -0.00002 -0.00001 0.00005 0.00001 0.00001 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 0.00003 0.00000 -0.00018 0.00023 0.00024 -0.00007 -0.00009 -0.00012 -0.00017 -0.00011 0.00011 0.00023 -0.00017 0.00013 0.00004 -0.00021 0.00019 0.00003 0.00007 0.00056 -0.00067 0.00010 0.00055 -0.00068 -0.00028 0.00014 0.00017 -0.00011 -0.00008 0.00019 0.00004 0.00001 -0.00004 -0.00004 0.00011 -0.00006 0.00002 -0.00009 0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00007 0.00005 -0.00002 0.00015 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00001 -0.00008 0.00001 0.00001 0.00139 0.00057 0.00128 0.00046 0.00111 0.00029 -0.00144 -0.00074 -0.00132 -0.00062 -0.00117 -0.00047 0.00002 -0.00002 0.00007 0.00012 0.00010 -0.00008 0.00032 0.00150 0.00191 0.00002 -0.00007 -0.00155 -0.00165 -0.00092 -0.00116 -0.00075 0.00057 0.00034 0.00074 -0.00065 0.00021 -0.00105 -0.00019 -0.00122 -0.00130 -0.00084 -0.00093 0.00076 0.00003 0.00085 0.00012 0.00111 0.00098 0.00102 0.00089 0.00073 0.00069 0.00082 0.00078 0.00070 0.00066 -0.00024 0.00003 -0.00015 0.00012 0.00020 0.00032 0.00011 0.00023 -0.00029 -0.00031 -0.00015 -0.00017 0.00032 0.00016 0.00018 0.00003 0.00011 0.00013 -0.00016 -0.00014 0.00005 0.00003 0.00007 0.00005 -0.00003 0.00001 -0.00015 -0.00011 -0.00012 -0.00012 0.00003 0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00006 0.00004 0.00008 -0.00001 -0.00004 -0.00005 -0.00008 0.00001 -0.00002 0.00001 -0.00002 3.09505 3.10352 3.48111 3.48106 2.62403 2.80734 2.35920 2.68343 2.68333 2.79242 2.58816 2.83760 2.58822 2.83750 2.06128 2.06128 2.89940 2.08385 2.08385 2.68413 2.68476 2.68482 2.68415 2.66843 2.06749 2.66898 2.07090 2.66904 2.07090 2.66847 2.06748 2.67374 2.07013 2.67180 2.06977 2.67186 2.06977 2.67378 2.07013 2.07035 2.07035 2.08345 2.08346 2.07539 2.06230 1.92681 1.92699 1.90770 1.90743 1.69767 2.02452 2.13098 2.06971 2.07007 2.17168 2.07722 2.03428 2.17159 2.07739 2.03421 2.15608 1.97746 2.14874 2.15611 1.97740 2.14875 2.02116 1.91232 1.91217 1.87357 1.87354 1.86449 2.12223 2.07456 2.08396 2.07386 2.12300 2.08391 2.09404 2.09055 2.09836 2.10070 2.08200 2.10049 2.10059 2.08200 2.10060 2.09397 2.09054 2.09843 2.16350 1.88550 2.23418 2.10210 2.08547 2.09553 2.09547 2.08991 2.09778 2.09551 2.08986 2.09778 2.10218 2.08542 2.09550 2.09002 2.09711 2.09600 2.09000 2.09606 2.09707 1.91992 1.91992 1.82725 1.91098 1.94222 1.94224 2.36001 -0.82596 -1.62655 1.47067 0.35303 -2.83294 -2.36036 0.82639 1.62627 -1.47016 -0.35353 2.83322 -0.00022 3.14133 1.05385 -1.05259 -3.14098 -0.18550 2.95618 2.78491 -0.35659 0.18496 -2.95767 -2.78542 0.35513 1.65284 -2.50876 -0.46859 -1.65387 0.46771 2.50789 -0.14167 3.04859 2.99984 -0.09309 -1.16092 2.05604 1.98075 -1.08548 0.14268 -3.04843 -2.99790 0.09418 -2.05824 1.15839 1.08240 -1.98416 -3.14098 0.00057 1.00003 -2.14160 -0.99904 2.14252 -3.07554 0.04273 -0.00971 3.10855 3.08627 -0.05607 0.01836 -3.12398 -3.08627 0.05614 -0.01801 3.12440 3.07553 -0.04236 0.00940 -3.10849 -0.00451 3.12310 -3.12268 0.00494 0.01254 -3.13711 -3.12988 0.00365 -0.01277 3.13710 3.12958 -0.00374 0.00465 -3.12297 3.12243 -0.00519 0.01021 3.14064 -3.11732 0.01311 0.00161 3.13209 -3.13189 -0.00140 -0.00157 -3.13200 3.13172 0.00128 -0.01021 -3.14069 3.11733 -0.01315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000027 0.008095 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.360280e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 1 1 4 4 5 6 6 6 7 7 8 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 19 19 20 20 21 21 22 22 23 24 25 25 25 2 3 9 10 18 25 18 7 8 11 9 12 10 13 26 27 18 28 29 14 16 15 17 19 30 20 31 21 32 22 33 23 34 24 35 23 36 24 37 38 39 40 41 42 1.6377 1.642 1.8425 1.8425 1.3885 1.4856 1.2483 1.42 1.42 1.4777 1.3695 1.5017 1.3695 1.5016 1.0908 1.0908 1.5342 1.1027 1.1027 1.4204 1.4207 1.4207 1.4204 1.4121 1.0941 1.4124 1.0959 1.4124 1.0959 1.4121 1.0941 1.4149 1.0955 1.4139 1.0953 1.4139 1.0953 1.4149 1.0955 1.0956 1.0956 1.1025 1.1025 1.0982 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 9 18 7 7 8 6 6 9 6 6 10 1 1 7 1 1 8 6 6 6 18 18 28 7 7 14 8 8 15 12 12 19 13 13 20 12 12 21 13 13 22 4 4 5 14 14 23 15 15 24 16 16 23 17 17 24 19 19 21 20 20 22 4 4 4 40 40 41 1 1 1 1 1 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 3 9 10 9 10 10 25 8 11 11 9 12 12 10 13 13 7 26 26 8 27 27 18 28 29 28 29 29 14 16 16 15 17 17 19 30 30 20 31 31 21 32 32 22 33 33 5 11 11 23 34 34 24 35 35 23 36 36 24 37 37 21 38 38 22 39 39 40 41 42 41 42 42 118.1709 110.3849 110.3944 109.3069 109.2925 97.2762 116.0058 122.1027 118.5789 118.5933 124.4376 119.0086 116.5538 124.4353 119.0148 116.5499 123.5303 113.2678 123.1522 123.5303 113.265 123.1529 115.8203 109.5598 109.5495 107.354 107.3507 106.8165 121.5925 118.863 119.4048 118.8258 121.6329 119.4027 119.9784 119.785 120.2228 120.359 119.2905 120.3504 120.3532 119.2901 120.3566 119.9742 119.7832 120.2284 123.9604 108.0226 128.017 120.4415 119.4889 120.0648 120.0615 119.7445 120.1924 120.0641 119.7411 120.1931 120.4454 119.4862 120.0636 119.7495 120.1551 120.0923 119.749 120.0951 120.1528 110.0008 110.0015 104.6943 109.4955 111.2806 111.2816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 10 10 2 2 3 3 9 9 25 25 18 18 18 8 8 11 11 7 7 11 11 7 7 7 8 8 8 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 6 6 28 28 29 29 7 7 16 16 7 7 14 14 8 8 17 17 8 8 15 15 12 12 30 30 13 13 31 31 12 12 32 32 13 13 33 33 14 14 34 34 15 15 35 35 16 16 36 36 17 17 37 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 10 10 10 10 10 10 18 18 25 25 25 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 18 18 18 18 18 18 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 7 26 7 26 7 26 8 27 8 27 8 27 5 11 40 41 42 9 12 9 12 10 13 10 13 18 28 29 18 28 29 1 26 1 26 14 16 14 16 1 27 1 27 15 17 15 17 4 5 4 5 4 5 19 30 19 30 21 32 21 32 20 31 20 31 22 33 22 33 23 34 23 34 24 35 24 35 23 36 23 36 24 37 24 37 21 38 21 38 22 39 22 39 19 38 19 38 20 39 20 135.139 -47.3567 -93.2677 84.2366 20.1637 -162.332 -135.1564 47.3908 93.2543 -84.1985 -20.1888 162.3585 -0.0137 179.9864 60.377 -60.3161 -179.9703 -10.6239 169.3579 159.4776 -20.5405 10.5962 -169.458 -159.504 20.4418 94.7538 -143.675 -26.805 -94.7925 26.7787 143.6487 -8.0796 174.6591 171.9381 -5.3232 -66.4464 117.8767 113.5369 -62.14 8.1314 -174.6639 -171.8157 5.389 -117.9919 66.3151 61.9582 -113.7349 -180.007 -0.0069 57.2506 -122.7493 -57.2807 122.7194 -176.202 2.4463 -0.5479 178.1003 176.8188 -3.231 1.0456 -179.0042 -176.814 3.2343 -1.0231 179.0252 176.1969 -2.4364 0.5281 -178.1051 -0.2647 178.9328 -178.907 0.2906 0.716 -179.7449 -179.3328 0.2063 -0.7295 179.7418 179.3208 -0.2078 0.2729 -178.9262 178.9 -0.2991 0.5867 179.9454 -178.6063 0.7524 0.0908 179.4522 -179.4462 -0.0848 -0.089 -179.4482 179.4375 0.0783 -0.5858 -179.9468 178.6088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.2725999999997 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0.000000 4.620977 5.983902 5.185198 2.366457 2.504272 1.477744 2.491576 2.491713 3.758102 3.758266 0.000000 4.195681 5.239297 4.931146 4.380733 3.701933 2.517874 1.501651 3.834505 2.443180 4.452301 2.892908 0.000000 4.195454 5.239923 4.929622 4.381644 3.704733 2.517871 3.834667 1.501611 4.452511 2.443113 2.892931 5.009337 0.000000 5.229997 6.056078 6.190714 4.142684 3.129138 3.227354 2.550900 4.504020 3.509427 5.258293 3.349031 1.420357 5.458798 0.000000 4.776842 5.881122 5.116408 5.167764 4.960737 3.579086 4.865989 2.516060 5.362359 3.073993 3.777309 6.081802 1.420738 6.688545 0.000000 4.779629 5.883457 5.120781 5.163418 4.956028 3.578730 2.516555 4.866266 3.076097 5.363726 3.775246 1.420712 6.081287 2.453026 6.980311 0.000000 5.232020 6.059934 6.190778 4.139883 3.131228 3.227070 4.504865 2.551371 5.260280 3.511144 3.346675 5.458506 1.420361 5.545539 2.453027 6.687087 0.000000 5.742923 6.899396 6.547841 1.388533 1.248333 2.551973 3.424926 3.425413 4.744670 4.744991 1.534235 3.453407 3.454987 3.246441 4.511628 4.507508 3.245476 0.000000 6.493337 7.273819 7.349339 4.741570 4.081278 4.561795 3.838982 5.885788 4.696035 6.648577 4.449146 2.452702 6.792997 1.412083 7.993972 2.823536 6.812617 4.175095 0.000000 6.139506 7.135554 6.475225 5.652825 5.607277 4.817083 6.167335 3.819528 6.733305 4.386697 4.776769 7.301104 2.457963 7.768882 1.412358 8.236875 2.832035 5.215665 9.032380 0.000000 6.141994 7.137310 6.479925 5.647953 5.601253 4.816652 3.819861 6.167315 4.388375 6.734269 4.774944 2.457895 7.300349 2.831945 8.237178 1.412389 7.766622 5.210939 2.446683 9.434223 0.000000 6.494673 7.277213 7.348305 4.740123 4.085366 4.561740 5.886672 3.839257 6.650276 4.697118 4.447533 6.793101 2.452675 6.813737 2.823430 7.992439 1.412108 4.175730 8.011009 2.446667 9.030158 0.000000 6.887168 7.755245 7.479094 5.461021 5.238422 5.218615 4.338555 6.599967 5.058547 7.288226 5.059286 2.838678 7.610636 2.453640 8.688619 2.448424 7.823672 5.072464 1.414868 9.794281 1.413895 9.040877 0.000000 6.886559 7.756122 7.476021 5.463360 5.244220 5.218866 6.600485 4.338529 7.288622 5.058242 5.059522 7.611203 2.838710 7.825781 2.448336 8.687628 2.453728 5.075737 9.042419 1.413862 9.793128 1.414890 9.954992 0.000000 8.180541 9.313770 8.927702 1.485625 2.753636 4.979747 5.763964 5.764568 7.112233 7.112717 3.759065 5.426675 5.428569 4.841967 6.256182 6.250563 4.840559 2.438043 5.193767 6.525524 6.518542 5.194379 6.037410 6.042283 0.000000 2.484470 3.060092 3.320452 6.684769 5.597018 3.464535 2.167739 4.039385 1.090769 3.757477 4.647062 2.674099 5.528896 3.661227 6.449793 2.997899 6.272943 5.537722 4.629514 7.821719 4.134690 7.674821 4.832340 8.360001 7.813201 0.000000 2.484413 3.060457 3.319817 6.685223 5.597804 3.464485 4.039315 2.167766 3.757530 1.090768 4.647261 5.528635 2.674076 6.270688 2.995121 6.451219 3.663435 5.538261 7.672773 4.132362 7.822702 4.630972 8.359421 4.831918 7.814021 4.674572 0.000000 4.956062 6.390979 5.312600 2.569899 3.181571 2.119168 3.332361 2.589274 4.447860 3.858425 1.102734 3.917699 2.544558 4.450886 3.064808 4.662591 3.156891 2.139901 5.518943 3.955975 5.687127 4.030683 6.060690 4.369870 3.983498 5.417024 4.590044 0.000000 4.955655 6.390506 5.312288 2.570085 3.181385 2.119034 2.588940 3.332228 3.857836 4.447718 1.102730 2.545196 3.917300 3.161232 4.663947 3.062352 4.448454 2.139854 4.034574 5.688254 3.954511 5.516958 4.371216 6.060315 3.983478 4.589468 5.416899 1.770775 0.000000 5.251402 5.943816 6.415614 3.992922 2.416232 3.133525 2.770579 4.215146 3.724848 5.010290 3.338145 2.181339 5.010954 1.094064 6.342774 3.444633 4.871243 2.921980 2.178590 7.331917 3.925836 6.107730 3.445010 7.234038 4.536963 4.022366 5.929511 4.405390 3.495515 0.000000 4.415968 5.622246 4.426774 5.718092 5.653816 3.737634 4.864184 2.705652 5.192421 2.962771 4.053678 6.138888 2.177810 6.951958 1.095869 6.863310 3.443023 5.078946 8.249504 2.181699 8.173514 3.919232 8.794038 3.443548 6.943711 6.251139 2.888522 3.325041 4.764053 6.753311 0.000000 4.420826 5.627214 4.433055 5.712303 5.649283 3.737167 2.706426 4.864992 2.966374 5.195189 4.050422 2.177782 6.138261 3.443012 6.862659 1.095869 6.950483 5.074160 3.919337 8.172193 2.181793 8.247500 3.443667 8.792126 6.936983 2.893284 6.254116 4.761429 3.320204 4.346082 6.575586 0.000000 5.255290 5.950026 6.417519 3.986323 2.414655 3.132893 4.216405 2.771351 5.013677 3.727819 3.333927 5.010119 2.181319 4.869858 3.444626 6.340846 1.094058 2.917320 6.104745 3.925918 7.328650 2.178668 7.230311 3.445116 4.531095 5.933311 4.026022 3.489506 4.401492 4.061879 4.346090 6.751883 0.000000 7.338658 8.008261 8.307521 5.030925 4.235851 5.312856 4.718972 6.572137 5.581673 7.378326 5.130283 3.442396 7.351092 2.171853 8.611699 3.918831 7.170399 4.549709 1.095464 9.556114 3.440390 8.286942 2.180566 9.413717 5.172396 5.517719 8.354718 6.184449 4.831264 2.502060 8.974694 5.014553 6.359973 0.000000 6.777021 7.786794 6.896362 6.481806 6.642448 5.695104 7.012139 4.689457 7.511668 5.116486 5.622366 8.165696 3.447922 8.723181 2.174705 9.003714 3.927297 6.161528 9.974074 1.095275 10.216643 3.441302 10.660523 2.180871 7.371127 8.594696 4.769391 4.706624 6.443394 8.346420 2.509498 8.842961 5.021144 10.538280 0.000000 6.780720 7.790140 6.902471 6.475312 6.635837 5.694564 4.689928 7.012351 5.118901 7.513410 5.619731 3.447848 8.164730 3.927208 9.003726 2.174697 8.720445 6.155855 3.441318 10.216036 1.095276 9.971054 2.180910 10.658523 7.362294 4.772777 8.596579 6.441432 4.703851 5.021063 8.844242 2.509575 8.342808 4.348619 10.936139 0.000000 7.341051 8.013257 8.307356 5.027215 4.239090 5.312695 6.573322 4.719398 7.380863 5.583425 5.127725 7.351047 3.442364 7.171295 3.918727 8.609730 2.171847 4.548860 8.286308 3.440364 9.553091 1.095465 9.411271 2.180573 5.170494 8.357783 5.520048 4.826127 6.181572 6.363125 5.014451 8.972361 2.502131 8.421926 4.348590 10.534315 0.000000 7.952961 8.778109 8.511861 6.185084 6.087404 6.293897 5.433906 7.681826 6.120901 8.383158 6.047168 3.934255 8.655074 3.445588 9.730245 3.441381 8.811933 5.947987 2.181631 10.803099 2.180081 9.989687 1.095581 10.923305 6.594029 5.822718 9.453079 7.022352 5.320477 4.349267 9.847060 4.349887 8.190035 2.514060 11.666547 2.514046 10.306227 0.000000 7.952276 8.779026 8.508479 6.187692 6.093626 6.294182 7.682405 5.433879 8.383585 6.120560 6.047441 8.655753 3.934288 8.814432 3.441324 9.729142 3.445648 5.951486 9.991620 2.180083 10.801844 2.181628 10.923441 1.095582 6.599593 9.453721 5.822235 5.319082 7.022000 8.194361 4.349795 9.844854 4.349345 10.309274 2.514048 11.664278 2.514026 11.865381 0.000000 8.325399 9.364672 9.171011 2.131436 2.742442 5.200174 6.126637 5.750489 7.421480 7.078473 4.124596 5.993432 5.188980 5.383668 6.009080 6.971665 4.358055 2.731491 5.884157 6.102057 7.356907 4.496283 6.866190 5.412002 1.102501 8.186668 7.656196 4.238662 4.599420 4.875625 6.828370 7.640213 4.051234 5.802083 6.973989 8.257780 4.300534 7.470130 5.875850 0.000000 8.324703 9.363882 9.170401 2.131449 2.741802 5.199692 5.749288 6.126718 7.077340 7.421303 4.124219 5.186222 5.995107 4.358631 6.976567 6.002448 5.383082 2.731067 4.494459 7.363402 6.093703 5.885870 5.405530 6.871380 1.102506 7.654674 8.186841 4.599118 4.238302 4.056855 7.645803 6.820843 4.871023 4.301626 8.265858 6.963801 5.802092 5.868556 7.476195 1.800650 0.000000 8.985590 10.205409 9.596520 2.059360 3.815113 5.769163 6.560739 6.561408 7.925053 7.925665 4.421418 6.164945 6.166692 5.665387 6.824602 6.818706 5.663314 3.311887 5.880218 6.996342 6.989150 5.879856 6.549114 6.553535 1.098246 8.623794 8.624777 4.486630 4.486525 5.492568 7.457932 7.450473 5.486164 5.871286 7.735002 7.725499 5.868011 7.007968 7.013094 1.816742 1.816757 0.000000 0.2291957 0.1893295 0.1146914 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= 286 286 286 286 286 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 90675 LenC2= 15324 LenP2D= 47555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.34D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1485.51484660710 -1485.05917346679 0.455673140308 -1485.81240512798 -0.753231661195 -1485.67716731305 0.135237814935 -1486.11329037988 -0.436123066835 -1486.15361799132 -0.040327611439 -1486.17034430124 -0.016726309915 -1486.17301019725 -0.002665896015 -1486.17315771823 -0.000147520974 -1486.17321640918 -0.000058690958 -1486.17321916753 -0.000002758347 -1486.17298728682 0.000231880712 -1486.17298836162 -0.000001074802 -1486.17298810182 0.000000259796 -1486.17298900539 -0.000000903568 -1486.17298905869 -0.000000053300 -1486.17298906338 -0.000000004683 -1486.17298906353 -0.000000000158 -1486.17298906365 -0.000000000119 -1486.17298906363 0.000000000018 -1486.17298906 20 1.482222557460e+03 -8.237546115541e+03 2.891746809938e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.47013037e-02 4.38946133e+00 -6.71205570e-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 42 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000933384 0.109516870 -0.000460820 0.000212790 -0.096829842 0.158508638 0.001453792 -0.097414998 -0.159591506 0.000073181 0.000713091 -0.018621108 -0.000106355 -0.019709238 0.064439795 -0.000048735 0.002411080 0.003381861 0.015408991 0.028798262 -0.011191023 -0.015795816 0.028542374 -0.011333344 -0.048852157 0.012688443 0.007774041 0.048560578 0.013523194 0.008156595 0.000082273 -0.006824780 -0.013904429 0.008125003 -0.009750461 0.000164307 -0.007934643 -0.009861688 0.000136117 0.005259465 0.001950128 0.010596722 -0.000402427 -0.005320961 -0.006753200 0.000499053 -0.005278806 -0.006764709 -0.005394007 0.001879203 0.010530645 0.000138362 0.014893326 -0.058289183 -0.002646673 0.005837237 0.008308894 0.007189016 0.000449835 -0.008921264 -0.007136007 0.000335855 -0.008979127 0.002517645 0.005907663 0.008311536 -0.009753986 0.006428695 -0.000864547 0.009635828 0.006579406 -0.000782052 -0.000022912 0.006855517 -0.003743594 0.003247748 -0.001853441 0.000611289 -0.003224298 -0.001906754 0.000588677 -0.007712752 -0.002419959 0.009398846 0.007684922 -0.002290561 0.009460176 -0.000279149 -0.001046582 -0.000027758 -0.001342481 -0.002053145 -0.002124853 0.001404393 -0.002029072 -0.002109702 0.000318032 -0.001031327 0.000005760 -0.001139162 0.001934284 0.003162129 0.002370683 -0.000108499 -0.003065342 -0.002342808 -0.000152676 -0.003082917 0.001081855 0.001952376 0.003169340 -0.003456946 0.002090353 -0.000182838 0.003425161 0.002148659 -0.000156034 0.003100314 0.002457445 0.005139442 -0.003196444 0.002426219 0.005113620 -0.000067945 0.005563275 0.003990920 0.159591506 0.028169145 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1486.25240022037 -1486.25241421873 -0.000013998354 -1486.25241118620 0.000003032524 -1486.25241480143 -0.000003615232 -1486.25241484578 -0.000000044346 -1486.25241486129 -0.000000015513 -1486.25241486569 -0.000000004392 -1486.25241486600 -0.000000000318 -1486.25241486606 -0.000000000053 -1486.25241486604 0.000000000017 -1486.25241487 10 1.479978448601e+03 -8.105108118548e+03 2.827179557401e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.279289 -18.835561 -18.791404 -18.734353 -18.734220 -14.085655 -10.058627 -9.989833 -9.989826 -9.982507 -9.973143 -9.945571 -9.945552 -9.936299 -9.936272 -9.929897 -9.929888 -9.929112 -9.929097 -9.927904 -9.927898 -9.927660 -9.927627 -9.926781 -9.926756 -7.871191 -5.890251 -5.889610 -5.888585 -1.039059 -0.962012 -0.946159 -0.923737 -0.843811 -0.808910 -0.799867 -0.763062 -0.757708 -0.715828 -0.707264 -0.696829 -0.696466 -0.681609 -0.666768 -0.617944 -0.617895 -0.568510 -0.567669 -0.566163 -0.553331 -0.541269 -0.505848 -0.500773 -0.490672 -0.483898 -0.483454 -0.456495 -0.450094 -0.438066 -0.433383 -0.428985 -0.425463 -0.416779 -0.415826 -0.413643 -0.404366 -0.403480 -0.394864 -0.392293 -0.391242 -0.380109 -0.379647 -0.356309 -0.356016 -0.345463 -0.345296 -0.333223 -0.329663 -0.327198 -0.324236 -0.318948 -0.285168 -0.275492 -0.260386 -0.255758 -0.249170 -0.249151 -0.244768 -0.228464 -0.221929 -0.212958 -0.209916 -0.193574 -0.084680 -0.084033 -0.074285 -0.060192 -0.057327 -0.046948 -0.038865 -0.032512 0.011022 0.014370 0.022514 0.057056 0.064872 0.073346 0.075809 0.079488 0.084775 0.088074 0.092610 0.099199 0.113771 0.114737 0.121971 0.122007 0.123854 0.134461 0.135795 0.137678 0.141994 0.143805 0.150919 0.151422 0.157250 0.159868 0.177247 0.183705 0.191418 0.193750 0.193920 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1.146917 1.154486 1.158490 1.159682 1.192201 1.226344 1.231064 1.243735 1.261266 1.262537 1.352173 1.368204 1.371294 1.392670 1.486185 1.496602 1.523246 1.530039 1.676021 1.733997 5.096370 5.117175 5.158058 7.422912 22.268683 22.302900 22.385787 22.464020 22.480333 22.483615 22.533485 22.535474 22.563472 22.575829 22.585603 22.634907 22.642582 22.653786 22.659014 22.667899 22.680595 22.760745 22.760864 31.499756 41.433531 41.460533 41.479197 41.545673 191.671678 121.098180 29.115865 29.116416 29.119880 29.119632 22.046502 15.956464 15.955571 15.956306 15.955477 15.958465 15.953603 15.954112 15.951879 15.951886 15.954502 15.954707 15.956018 15.956023 15.955815 15.955826 15.955685 15.955678 15.954240 15.954279 18.406219 17.470617 17.473117 17.475166 2.492727 2.806836 2.461207 1.989115 2.851494 1.501900 1.516293 1.721866 1.603228 1.786193 1.767766 1.609336 1.616515 1.700382 1.839098 1.562678 1.993332 1.497253 1.464985 1.682041 1.546294 1.830027 1.453973 1.292523 1.535305 1.374073 1.086661 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1.841334 1.730912 1.765656 2.281120 2.074661 2.211542 1.728178 1.984179 2.145749 2.250166 1.840644 1.870514 2.235085 2.780784 2.225578 1.748073 2.306291 2.369587 2.752587 2.413409 2.110607 2.393269 2.238562 2.110753 2.195984 2.335024 3.129146 3.081092 2.077365 2.075059 1.757668 2.285376 2.345494 2.262072 2.476621 2.316468 2.042140 2.337219 2.553575 2.573854 2.806490 2.463368 2.633771 2.490150 2.664405 2.610861 2.624868 2.609093 2.764970 2.535842 2.559094 2.684176 2.904339 2.687133 2.791561 2.940043 2.804762 2.955501 2.901601 2.845565 2.897168 2.830768 2.915177 2.978816 3.021692 2.977233 2.975397 2.886402 2.780304 2.848795 2.847025 2.829235 2.879324 2.655253 2.706853 2.831130 2.725822 2.779481 3.008260 2.648080 2.883074 2.764709 3.028760 2.842799 2.998240 2.730672 3.420820 4.401082 2.816603 3.127887 2.930659 3.360406 4.247992 4.050490 5.169347 5.344248 13.880266 13.879683 13.815067 29.773278 57.406022 57.405544 57.404430 57.401500 57.405461 57.392638 57.405327 57.406568 57.404782 57.404091 57.391976 57.406187 57.399346 57.395840 57.396880 57.394086 57.392145 57.382486 57.382076 80.070151 105.858146 105.856575 105.847492 105.839759 495.423323 1.479978448601D+03 PT10003.600S 2018-04-12T20:37:33.000+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 42 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.048615 -0.583293 -0.580079 -0.244537 -0.227070 -0.242556 0.404965 0.404878 -0.634697 -0.634668 -0.547660 0.229728 0.229719 -0.371071 -0.386508 -0.386500 -0.371102 0.303597 -0.234568 -0.220772 -0.220773 -0.234547 -0.232216 -0.232212 -0.503707 0.301150 0.301147 0.298398 0.298373 0.289396 0.265693 0.265687 0.289414 0.241091 0.239096 0.239093 0.241095 0.237821 0.237822 0.241875 0.241838 0.238044 0.00000 -14.08565 -10.05863 -9.98983 -9.98983 -9.98251 -9.97314 -9.94557 -9.94555 -9.93630 -9.93627 -9.92990 -9.92989 -9.92911 -9.92910 -9.92790 -9.92790 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0.23387 0.23922 0.24473 0.25098 0.25244 0.25879 0.26544 0.27003 0.27569 0.27787 0.28226 0.28991 0.29508 0.30293 0.30627 0.31368 0.31693 0.32867 0.33135 0.33204 0.34006 0.34076 0.34547 0.34565 0.35723 0.35979 0.36234 0.36944 0.37251 0.38139 0.38217 0.38959 0.39525 0.40298 0.40872 0.41238 0.41740 0.41811 0.43117 0.44092 0.45048 0.45351 0.45563 0.46514 0.47471 0.48762 0.48839 0.49344 0.49872 0.51450 0.51486 0.54240 0.54647 0.55300 0.57773 0.57979 0.59411 0.60109 0.60259 0.60983 0.61243 0.62171 0.62385 0.63365 0.63686 0.64879 0.66603 0.66853 0.68963 0.69308 0.69725 0.71142 0.73074 0.73496 0.73949 0.74209 0.76456 0.78020 0.79972 0.81615 0.82839 0.83804 0.84393 0.84819 0.85267 0.86001 0.89098 0.89409 0.89702 0.92228 0.92652 0.95633 0.95818 0.96084 0.97102 0.97744 1.00537 1.00897 1.02359 1.02830 1.03923 1.05193 1.06652 1.08427 1.08674 1.09740 1.10825 1.14692 1.15449 1.15849 1.15968 1.19220 1.22634 1.23106 1.24373 1.26127 1.26254 1.35217 1.36820 1.37129 1.39267 1.48618 1.49660 1.52325 1.53004 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6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74100 1.22744 0.97710 1.00571 1.12766 0.61582 1.79808 1.79697 1.79715 0.20947 0.20869 0.20781 0.71002 0.70424 0.71474 0.51595 0.41972 0.32814 1.13288 0.85892 0.97773 1.02255 1.23300 1.02795 0.99471 0.52693 0.39413 0.38343 1.13289 0.85893 0.97656 1.02012 1.22050 1.20800 0.82377 0.52549 0.49204 0.29675 1.13240 0.85929 0.95218 0.88997 1.25721 0.97191 1.18824 0.46641 0.14371 0.38979 1.13253 0.85913 0.97321 0.87640 1.01965 1.30454 1.05461 0.38155 0.45054 0.20921 1.15914 0.83110 0.81523 0.74237 0.95947 0.97051 1.15713 0.03623 0.15159 0.39503 1.17438 0.81401 0.76426 0.28495 0.84160 0.92330 0.80528 -0.12224 -0.09933 0.20734 1.17438 0.81401 0.76428 0.28470 0.84011 0.92488 0.80523 -0.11945 -0.10177 0.20678 1.17434 0.81398 0.73733 0.69281 0.87837 0.87646 0.86731 0.25161 0.04020 0.27178 1.17434 0.81398 0.73731 0.69291 0.88086 0.87388 0.86746 0.25589 0.03662 0.27129 1.17424 0.81408 0.73032 0.71593 0.99847 0.76944 0.90080 0.23850 0.04819 0.13910 1.17434 0.81386 0.74855 0.47631 0.87427 0.84019 0.89156 -0.06585 0.09230 -0.07568 1.17434 0.81386 0.74855 0.47632 0.87429 0.84105 0.89069 -0.06424 0.08811 -0.07311 1.17440 0.81395 0.75481 0.56404 0.91283 0.80958 0.88682 0.12615 0.14328 0.18486 1.17441 0.81400 0.75400 0.56038 0.88458 0.83567 0.88426 0.06383 0.20749 0.20198 1.17441 0.81400 0.75398 0.56030 0.88614 0.83318 0.88521 0.06361 0.20895 0.20079 1.17440 0.81395 0.75478 0.56413 0.91239 0.81161 0.88530 0.12998 0.14032 0.18417 1.17466 0.81389 0.81158 0.21866 0.71530 0.83985 0.87321 0.17185 0.02191 0.04277 1.17442 0.81414 0.75610 0.52520 0.88833 0.82631 0.88992 0.01114 0.21706 0.12600 1.17442 0.81415 0.75612 0.52464 0.89933 0.82022 0.88450 0.10893 0.11879 0.11717 1.17442 0.81415 0.75611 0.52464 0.89993 0.81824 0.88585 0.10493 0.12284 0.11717 1.17442 0.81414 0.75609 0.52523 0.88706 0.82862 0.88886 0.01108 0.21525 0.12790 1.17443 0.81416 0.75711 0.54163 0.91004 0.82035 0.86745 0.14489 0.16923 0.03095 1.17443 0.81416 0.75711 0.54163 0.90850 0.82297 0.86638 0.14423 0.16808 0.03272 1.17437 0.81432 0.75283 0.67591 0.98257 0.75104 0.89476 0.19603 0.10659 0.14989 0.50293 0.20441 0.50293 0.20438 0.50426 0.19788 0.50428 0.19790 0.51105 0.19871 0.51284 0.22056 0.51285 0.22068 0.51106 0.19852 0.51522 0.24730 0.51482 0.24871 0.51482 0.24875 0.51523 0.24733 0.51507 0.24930 0.51507 0.24929 0.50952 0.24479 0.50951 0.24475 0.51232 0.24629 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 42 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.894312 -0.552228 -0.555057 -0.251109 -0.261358 -0.217809 0.406438 0.406847 -0.604192 -0.604540 -0.529063 0.230153 0.230148 -0.370717 -0.380592 -0.380581 -0.371038 0.316307 -0.228620 -0.218271 -0.218285 -0.228655 -0.230243 -0.230214 -0.498318 0.292661 0.292689 0.297860 0.297819 0.290237 0.266594 0.266467 0.290419 0.237478 0.236471 0.236437 0.237449 0.235635 0.235648 0.245691 0.245738 0.241390 0.00000 -3.87866172e-02 4.60548525e+00 -1.05098312e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0986 11.7060 -0.2671 11.7094 -120.6399 -182.6359 -158.3529 0.5069 0.1442 0.6752 33.2363 -28.7597 -4.4766 0.5069 0.1442 0.6752 -1.1334 408.8987 61.5639 -2.5501 62.4242 -10.2620 -0.9150 65.6680 56.7117 -0.5685 -5784.8873 -5635.8978 -852.3401 -2.6146 -9.2512 3.0613 -281.5869 -7.0201 -323.6199 -1825.0089 -1158.4998 -1135.7376 8.6794 0.2116 1.2880 0 -1486.2524149 4.319E-9 5.488E-5 24.7103912,-21.382116,-3.3282752,0.3768335,0.1071781,0.5019644 C01 [X(C19H17N1O4S1)] -0.0387866 4.6054853 -0.1050983 @ -0.000000783 0.000240582 0.000178267 -0.000000413 -0.000069131 0.000029343 0.000002444 -0.000088691 -0.000180147 -0.000005366 0.000075885 -0.000023849 0.000003551 -0.000003255 0.000167903 -0.000002033 -0.000021722 -0.000010094 -0.000055272 0.000119566 0.000017792 0.000070841 0.000130205 -0.000026169 0.000160090 -0.000171233 0.000000062 -0.000161397 -0.000183730 -0.000005575 -0.000016684 -0.000050702 -0.000033392 0.000055218 -0.000039824 -0.000001815 -0.000065321 -0.000052957 0.000024605 -0.000041194 0.000013070 0.000014532 0.000018873 0.000006053 0.000003766 -0.000011797 0.000015918 0.000003579 0.000044152 0.000024736 0.000000732 0.000015960 -0.000016237 -0.000136578 0.000010849 -0.000005578 -0.000008543 -0.000005625 0.000001964 -0.000000908 0.000004117 0.000001374 0.000000925 -0.000014537 -0.000005689 -0.000010689 -0.000003800 -0.000002689 -0.000001965 0.000006327 -0.000002997 -0.000003440 -0.000001771 -0.000025222 -0.000015877 -0.000041648 0.000055679 0.000012779 0.000038246 0.000055852 0.000017688 0.000007641 0.000011467 0.000010768 -0.000013850 0.000011241 0.000001173 0.000004995 0.000001952 -0.000006712 0.000000437 -0.000004816 0.000002150 -0.000003834 -0.000006457 0.000003593 0.000000159 -0.000004281 0.000003371 0.000004271 0.000002560 -0.000003695 -0.000004402 -0.000005698 -0.000000577 0.000002331 -0.000004476 0.000002247 -0.000001868 0.000002123 -0.000005070 0.000003089 0.000000140 -0.000002542 -0.000003978 -0.000000615 -0.000003697 -0.000000050 0.000000405 -0.000000535 0.000001775 0.000001260 0.000000311 0.000000257 -0.000006036 -0.000013717 338.2725999999997 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,11,9,10,12,13,7,8,18,6,5,2,3,4,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42SO1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s7;s1s8;s6;s7;s8;s12;s13;s12;s13;s4s5s11;s14;s15;s16;s17;s19s21;s20s22;s4;s9;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000290033 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H17NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.2725999999997 0 1 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,11,9,10,12,13,7,8,18,6,5,2,3,4,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42SO1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s7;s1s8;s6;s7;s8;s12;s13;s12;s13;s4s5s11;s14;s15;s16;s17;s19s21;s20s22;s4;s9;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-373.inp" -scrdir="/scratch/" chk=000290033-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000290033 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000340 0.000085 0.087892 0.026563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.007858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2311.6976947690 292 680 292 93 93 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 42 42 42 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 0 338.2725999999997 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,11,9,10,12,13,7,8,18,6,5,2,3,4,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42SO1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s7;s1s8;s6;s7;s8;s12;s13;s12;s13;s4s5s11;s14;s15;s16;s17;s19s21;s20s22;s4;s9;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.637680 0.000000 1.642017 2.813766 0.000000 6.932196 8.188099 7.549593 0.000000 5.888158 6.793753 6.954635 2.328718 0.000000 3.216663 4.513984 4.029853 3.718152 2.967038 0.000000 2.838689 4.023648 3.711881 4.568666 3.674827 1.420050 0.000000 2.838687 4.023890 3.711497 4.568994 3.675569 1.419992 2.485190 0.000000 1.842543 2.859912 2.844609 5.922460 4.875680 2.468115 1.369491 2.957946 0.000000 1.842521 2.860058 2.844340 5.922748 4.876096 2.468056 2.957844 1.369513 2.765827 0.000000 4.620977 5.983902 5.185198 2.366457 2.504273 1.477744 2.491576 2.491713 3.758102 3.758266 0.000000 4.195682 5.239298 4.931146 4.380733 3.701933 2.517874 1.501652 3.834505 2.443181 4.452301 2.892907 0.000000 4.195454 5.239923 4.929622 4.381644 3.704734 2.517871 3.834667 1.501611 4.452511 2.443112 2.892931 5.009337 0.000000 5.229997 6.056078 6.190714 4.142684 3.129139 3.227353 2.550900 4.504020 3.509427 5.258293 3.349031 1.420357 5.458798 0.000000 4.776841 5.881121 5.116408 5.167763 4.960737 3.579086 4.865989 2.516059 5.362359 3.073992 3.777309 6.081801 1.420737 6.688545 0.000000 4.779629 5.883457 5.120781 5.163418 4.956028 3.578730 2.516555 4.866266 3.076097 5.363726 3.775245 1.420711 6.081287 2.453026 6.980310 0.000000 5.232019 6.059934 6.190777 4.139883 3.131228 3.227070 4.504865 2.551370 5.260280 3.511143 3.346676 5.458507 1.420362 5.545539 2.453027 6.687086 0.000000 5.742923 6.899396 6.547842 1.388533 1.248332 2.551973 3.424927 3.425413 4.744670 4.744991 1.534236 3.453407 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2.174706 9.003714 3.927297 6.161528 9.974075 1.095275 10.216643 3.441302 10.660524 2.180872 7.371128 8.594696 4.769392 4.706624 6.443394 8.346421 2.509498 8.842961 5.021144 10.538281 0.000000 6.780719 7.790140 6.902471 6.475312 6.635837 5.694564 4.689927 7.012351 5.118901 7.513410 5.619730 3.447847 8.164729 3.927208 9.003725 2.174697 8.720445 6.155855 3.441318 10.216036 1.095277 9.971054 2.180910 10.658522 7.362294 4.772777 8.596579 6.441432 4.703851 5.021063 8.844242 2.509574 8.342808 4.348619 10.936139 0.000000 7.341050 8.013256 8.307356 5.027214 4.239091 5.312695 6.573322 4.719397 7.380863 5.583424 5.127726 7.351047 3.442365 7.171296 3.918727 8.609730 2.171847 4.548860 8.286308 3.440364 9.553091 1.095465 9.411272 2.180573 5.170495 8.357782 5.520047 4.826127 6.181572 6.363125 5.014451 8.972361 2.502130 8.421926 4.348590 10.534315 0.000000 7.952961 8.778109 8.511862 6.185084 6.087403 6.293896 5.433906 7.681826 6.120901 8.383157 6.047167 3.934255 8.655073 3.445587 9.730244 3.441381 8.811933 5.947986 2.181631 10.803098 2.180081 9.989687 1.095581 10.923304 6.594028 5.822718 9.453079 7.022352 5.320476 4.349266 9.847061 4.349886 8.190035 2.514060 11.666547 2.514046 10.306227 0.000000 7.952276 8.779027 8.508480 6.187692 6.093626 6.294183 7.682405 5.433879 8.383585 6.120560 6.047441 8.655753 3.934289 8.814433 3.441325 9.729142 3.445648 5.951486 9.991620 2.180084 10.801844 2.181628 10.923441 1.095583 6.599593 9.453721 5.822235 5.319082 7.021999 8.194361 4.349795 9.844855 4.349345 10.309274 2.514048 11.664278 2.514026 11.865380 0.000000 8.325399 9.364672 9.171011 2.131436 2.742442 5.200174 6.126637 5.750489 7.421481 7.078473 4.124596 5.993432 5.188980 5.383668 6.009080 6.971665 4.358056 2.731491 5.884156 6.102057 7.356906 4.496284 6.866190 5.412002 1.102501 8.186668 7.656196 4.238661 4.599419 4.875626 6.828370 7.640213 4.051234 5.802083 6.973989 8.257780 4.300534 7.470129 5.875850 0.000000 8.324703 9.363881 9.170401 2.131449 2.741801 5.199691 5.749288 6.126717 7.077341 7.421302 4.124219 5.186222 5.995107 4.358631 6.976566 6.002448 5.383082 2.731066 4.494459 7.363401 6.093702 5.885869 5.405530 6.871379 1.102506 7.654673 8.186841 4.599117 4.238302 4.056855 7.645803 6.820843 4.871023 4.301626 8.265858 6.963801 5.802092 5.868555 7.476195 1.800650 0.000000 8.985590 10.205409 9.596521 2.059361 3.815114 5.769163 6.560740 6.561408 7.925054 7.925664 4.421418 6.164945 6.166692 5.665387 6.824602 6.818706 5.663315 3.311888 5.880218 6.996341 6.989150 5.879857 6.549115 6.553535 1.098246 8.623794 8.624777 4.486630 4.486525 5.492569 7.457933 7.450473 5.486165 5.871286 7.735002 7.725499 5.868012 7.007968 7.013094 1.816742 1.816757 0.000000 C19H17NO4S 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 0 338.2725999999997 AuxInfo=1/0/N:25,23,24,19,21,20,22,14,16,15,17,11,9,10,12,13,7,8,18,6,5,2,3,4,1/E:(2,3)(4,5,6,7)(8,9,10,11)(13,14)(15,16)(17,18)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,23.1/rA:42SO1O1OO1NC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;s6;s6;s1s7;s1s8;s6;s7;s8;s12;s13;s12;s13;s4s5s11;s14;s15;s16;s17;s19s21;s20s22;s4;s9;s10;s11;s11;s14;s15;s16;s17;s19;s20;s21;s22;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2291957 0.1893295 0.1146914 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= 17766 NPrTT= 90675 LenC2= 15324 LenP2D= 47555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.34D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1485.56098735909 -1484.00331666602 1.557670693064 -1485.38993826396 -1.386621597931 -1485.38974812868 0.000190135271 -1486.16780504763 -0.778056918946 -1486.17300234802 -0.005197300388 -1486.23918952780 -0.066187179776 -1486.24981809928 -0.010628571485 -1486.25202952845 -0.002211429170 -1486.25223650315 -0.000206974699 -1486.25225559623 -0.000019093075 -1486.25225980757 -0.000004211348 -1486.25235088890 -0.000091081324 -1486.25235091669 -0.000000027792 -1486.25235161865 -0.000000701960 -1486.25235198232 -0.000000363666 -1486.25235213544 -0.000000153127 -1486.25235214566 -0.000000010214 -1486.25235214717 -0.000000001515 -1486.25235214721 -0.000000000041 -1486.25235214729 -0.000000000080 -1486.25235215 21 1.479978869476e+03 -8.105108592002e+03 2.827179675609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589319. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 6.27D+02 7.82D+00. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 3.04D+02 5.81D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.65D+00 1.87D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.60D-03 8.15D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 107 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 9.58D-07 9.25D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 19 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.20D-10 1.04D-06. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 1.97D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 633 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 252.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.304 -0.020 278.071 0.048 -18.292 178.929 490.773 -0.199 551.096 0.210 -63.569 443.567 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5657.800S 2018-04-12T21:04:33.000+02:00 -88.27928 -18.83556 -18.79141 -18.73434 -18.73421 -14.08564 -10.05863 -9.98983 -9.98982 -9.98250 -9.97314 -9.94557 -9.94555 -9.93630 -9.93628 -9.92989 -9.92988 -9.92911 -9.92910 -9.92790 -9.92789 -9.92766 -9.92763 -9.92678 -9.92676 -7.87119 -5.89025 -5.88961 -5.88858 -1.03906 -0.96201 -0.94615 -0.92374 -0.84380 -0.80890 -0.79985 -0.76306 -0.75770 -0.71583 -0.70727 -0.69683 -0.69647 -0.68161 -0.66677 -0.61794 -0.61790 -0.56851 -0.56767 -0.56616 -0.55333 -0.54127 -0.50584 -0.50076 -0.49067 -0.48389 -0.48344 -0.45650 -0.45009 -0.43807 -0.43338 -0.42899 -0.42547 -0.41678 -0.41583 -0.41364 -0.40437 -0.40348 -0.39488 -0.39230 -0.39125 -0.38011 -0.37964 -0.35631 -0.35602 -0.34547 -0.34530 -0.33322 -0.32966 -0.32720 -0.32424 -0.31895 -0.28517 -0.27550 -0.26039 -0.25576 -0.24917 -0.24915 -0.24477 -0.22846 -0.22192 -0.21295 -0.20991 -0.19357 -0.08468 -0.08403 -0.07429 -0.06019 -0.05733 -0.04695 -0.03886 -0.03251 0.01102 0.01437 0.02252 0.05707 0.06487 0.07336 0.07581 0.07953 0.08479 0.08809 0.09261 0.09921 0.11377 0.11474 0.12198 0.12202 0.12387 0.13449 0.13580 0.13769 0.14199 0.14380 0.15092 0.15143 0.15726 0.15988 0.17724 0.18374 0.19143 0.19375 0.19394 0.19806 0.21891 0.22415 0.22664 0.23390 0.23926 0.24474 0.25099 0.25245 0.25878 0.26544 0.27003 0.27567 0.27787 0.28227 0.28992 0.29508 0.30293 0.30629 0.31367 0.31694 0.32866 0.33136 0.33207 0.34006 0.34078 0.34550 0.34564 0.35723 0.35981 0.36235 0.36942 0.37254 0.38141 0.38222 0.38958 0.39524 0.40299 0.40875 0.41240 0.41746 0.41813 0.43118 0.44093 0.45051 0.45352 0.45563 0.46516 0.47471 0.48763 0.48838 0.49347 0.49873 0.51451 0.51486 0.54238 0.54650 0.55297 0.57772 0.57979 0.59412 0.60108 0.60259 0.60982 0.61242 0.62168 0.62385 0.63362 0.63684 0.64879 0.66601 0.66848 0.68961 0.69309 0.69725 0.71141 0.73075 0.73497 0.73947 0.74208 0.76454 0.78017 0.79973 0.81617 0.82838 0.83804 0.84391 0.84819 0.85266 0.86001 0.89098 0.89408 0.89702 0.92227 0.92655 0.95635 0.95819 0.96084 0.97103 0.97749 1.00538 1.00895 1.02356 1.02827 1.03922 1.05190 1.06651 1.08428 1.08675 1.09740 1.10824 1.14695 1.15448 1.15851 1.15970 1.19219 1.22634 1.23106 1.24376 1.26126 1.26254 1.35220 1.36824 1.37129 1.39268 1.48618 1.49660 1.52326 1.53003 1.67601 1.73402 5.09641 5.11715 5.15804 7.42291 22.26869 22.30290 22.38578 22.46402 22.48033 22.48362 22.53349 22.53548 22.56347 22.57583 22.58560 22.63491 22.64258 22.65379 22.65902 22.66790 22.68059 22.76075 22.76087 31.49977 41.43354 41.46054 41.47920 41.54567 191.67168 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 42 S O O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.894424 -0.552254 -0.555106 -0.251080 -0.261395 -0.217769 0.406410 0.406832 -0.604281 -0.604648 -0.528922 0.229997 0.230037 -0.370635 -0.380522 -0.380519 -0.371000 0.316371 -0.228566 -0.218245 -0.218255 -0.228591 -0.230263 -0.230242 -0.498378 0.292679 0.292710 0.297815 0.297790 0.290214 0.266591 0.266474 0.290396 0.237466 0.236445 0.236411 0.237427 0.235652 0.235663 0.245704 0.245755 0.241408 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O O O N C C C C C C C C C C C C C C C C C C C 0.894424 -0.552254 -0.555106 -0.251080 -0.261395 -0.217769 0.406410 0.406832 -0.311602 -0.311938 0.066683 0.229997 0.230037 -0.080421 -0.113931 -0.114045 -0.080603 0.316371 0.008899 0.018200 0.018157 0.008836 0.005388 0.005421 0.234489 0.00000 5.90061504e-03 -4.55348851e+00 -7.00897702e-01 2.99303659e+02 -1.95310833e-02 2.78070707e+02 4.78614502e-02 -1.82915621e+01 1.78928901e+02 -5.1200 -4.4506 0.0014 0.0015 0.0020 7.0609 13.7493 15.6631 44.5677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2410 15.5871 44.5534 51.6421 52.7717 64.9268 75.7747 86.9334 88.6728 95.4160 126.9601 152.6821 165.9220 178.9772 199.1207 206.0517 230.9144 247.5821 266.2708 290.4890 296.5263 328.6978 332.4113 367.4433 388.5544 409.1062 409.7092 436.7707 449.8980 513.2969 519.9475 544.2802 599.2695 603.8557 611.1082 611.4703 633.8516 652.2167 685.1634 699.9837 705.7291 713.6700 731.5925 748.4140 761.8263 779.6432 784.6931 791.0788 796.4166 807.3263 842.0745 862.2513 863.3980 911.6357 937.7274 939.1341 953.2160 956.3618 977.9017 985.7739 986.0989 989.0368 990.4251 1002.9171 1003.0369 1027.6918 1035.0823 1083.0531 1083.2325 1115.3772 1119.2933 1144.0606 1152.2207 1175.2880 1175.3449 1189.0245 1191.5077 1195.2819 1195.4386 1229.8514 1250.4433 1318.5241 1320.0537 1321.0088 1350.6743 1372.2040 1373.1000 1380.3424 1423.3132 1430.7950 1431.0782 1440.4304 1455.1144 1462.5541 1479.8639 1482.1737 1560.4300 1580.1915 1584.0474 1604.1754 1607.4249 1609.5680 1659.9786 3009.2568 3035.2948 3092.6743 3113.9556 3130.3296 3130.3580 3138.1981 3138.2390 3150.0953 3150.1671 3157.0997 3163.1596 3163.3494 3172.9125 3173.1848 3211.2298 3212.3476 4.7603 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