Gaussian 09 GINC-KIMIK2064 CBGUSER 000193131 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 240.19429999999988 0 1 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29852.inp" -scrdir="/scratch/" chk=000193131.chk nprocshared=4 mem=3GB #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 000193131 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 32 16 16 16 14 14 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 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 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 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 (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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 10 13 17 35 17 7 13 25 8 13 26 8 9 18 10 19 11 20 21 22 12 23 24 14 27 28 15 29 30 16 17 31 32 33 34 1.827 1.8145 1.2103 1.3791 0.9931 1.2068 1.4864 1.423 1.0136 1.4901 1.4282 1.0161 1.5832 1.5386 1.1202 1.5255 1.1203 1.526 1.1172 1.1059 1.1057 1.5347 1.1089 1.1117 1.5338 1.1099 1.1082 1.539 1.1082 1.11 1.5281 1.5184 1.123 1.0977 1.0969 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 17 7 7 13 8 8 13 5 5 5 8 8 9 6 6 6 7 7 10 1 1 1 7 7 11 1 1 1 8 8 21 9 9 9 12 12 23 11 11 11 14 14 27 2 2 5 12 12 12 15 15 29 14 14 14 16 16 17 15 15 15 32 32 33 3 3 4 1 3 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 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 10 35 13 25 25 13 26 26 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 8 21 22 21 22 22 12 23 24 23 24 24 14 27 28 27 28 28 5 6 6 15 29 30 29 30 30 16 17 31 17 31 31 32 33 34 33 34 34 4 15 15 95.7259 113.1306 111.3979 119.7288 120.0844 110.8612 118.5116 118.4196 103.7877 113.0699 107.6739 111.6965 109.6045 110.7142 104.2343 113.7463 107.3615 111.0554 109.7977 110.4016 105.3462 110.6468 106.8231 112.5298 111.3986 109.8659 106.175 108.9622 110.2375 113.4504 111.7557 106.265 112.1408 110.6652 109.2962 109.7806 109.1726 105.5627 110.9788 110.1115 110.0285 109.8235 110.0859 105.6807 125.8914 126.0289 107.8122 111.888 109.8992 110.4339 109.0534 109.6855 105.6847 111.8931 109.0287 109.5547 108.2332 109.2338 108.8399 111.6512 111.1585 111.8738 107.1247 107.3654 107.4162 119.5039 109.4071 131.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 35 35 13 13 13 25 25 25 7 7 25 25 13 13 13 26 26 26 8 8 26 26 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 6 6 6 7 7 7 19 19 19 1 1 1 7 7 7 20 20 20 9 9 9 23 23 23 24 24 24 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 14 14 14 17 17 17 31 31 31 14 14 16 16 31 31 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 17 17 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 7 11 20 8 21 22 4 15 8 9 18 8 9 18 2 6 2 6 7 10 19 7 10 19 2 5 2 5 6 10 19 6 10 19 6 10 19 1 11 20 1 11 20 1 11 20 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 12 23 24 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 17 31 16 17 31 16 17 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 4 28.1083 -93.7629 146.6787 -29.3857 -151.9192 91.8296 -0.8509 179.2394 9.227 -111.989 125.3811 156.7662 35.5503 -87.0796 171.4105 -14.2566 24.0016 -161.6654 -7.5131 113.5869 -123.9632 -149.3838 -28.2838 94.1662 -172.1901 13.4868 -30.2803 155.3966 -0.9612 -123.8372 113.7792 121.1715 -1.7045 -124.0881 -115.7483 121.3757 -1.0079 97.7628 -141.5936 -17.6972 -18.869 101.7747 -134.329 -141.3162 -20.6725 103.2238 -95.5279 24.1167 144.2373 21.6794 141.324 -98.5554 143.7122 -96.6432 23.4774 -68.2248 54.7283 170.5687 174.2273 -62.8197 53.0207 49.4854 172.4385 -71.7211 -177.2944 60.8899 -55.2036 59.2546 -62.5612 -178.6546 -56.0168 -177.8325 66.074 178.0062 -60.6901 55.5209 -60.01 61.2938 177.5047 55.9488 177.2525 -66.5365 169.8812 -70.4298 48.5828 48.0903 167.7793 -73.2081 -67.2077 52.4813 171.4938 -178.9493 -59.3886 60.6928 60.8957 -179.5436 -59.4622 -57.4658 62.0949 -177.8237 122.1986 -57.6971 -115.8705 64.2338 2.7414 -177.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8707 LenP2D= 27754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.77D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00121 0.00237 0.00288 0.00340 0.00350 0.00366 0.00394 0.00607 0.00679 0.01111 0.02076 0.02389 0.03277 0.03451 0.03526 0.03568 0.03903 0.04014 0.04110 0.04407 0.04514 0.04764 0.04813 0.04830 0.04992 0.05240 0.05463 0.05543 0.05580 0.05718 0.05884 0.05996 0.06098 0.06974 0.07297 0.08247 0.08446 0.08496 0.08728 0.10486 0.10875 0.12015 0.12306 0.12325 0.13442 0.15361 0.15966 0.15987 0.16015 0.16076 0.16131 0.17015 0.17053 0.18074 0.19238 0.21409 0.21801 0.22044 0.22299 0.22748 0.23059 0.24977 0.25070 0.25233 0.26433 0.27232 0.28711 0.28945 0.29161 0.29339 0.29892 0.30812 0.31013 0.31376 0.31492 0.31539 0.31833 0.32080 0.32418 0.32607 0.32625 0.32768 0.32802 0.32919 0.32991 0.33107 0.33795 0.34045 0.34091 0.35628 0.38431 0.40542 0.45078 0.45593 0.49024 0.49086 0.91901 1.00935 RFO step: Lambda=-9.35110015D-09. 1 2 3 0.00274818 0.00000613 0.00000000 0.00000442 0.00000007 0.00000007 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 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 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 3.60532 3.56756 2.37960 2.65484 1.88223 2.36508 2.76779 2.64505 1.92034 2.76891 2.64663 1.92033 3.00833 2.94709 2.09598 2.93045 2.09431 2.91576 2.08932 2.08195 2.08578 2.91475 2.09676 2.10081 2.91927 2.09462 2.09440 2.92141 2.09495 2.09344 2.94157 2.88099 2.09251 2.08486 2.08708 2.08844 1.55157 1.90553 2.00066 2.17041 2.11174 1.99926 2.17299 2.10930 1.79030 1.98971 1.93493 1.92976 1.92688 1.89106 1.79068 1.99082 1.93578 1.91149 1.93074 1.90211 1.83806 1.96301 1.84294 1.97309 1.91786 1.92288 1.86619 1.88530 1.91001 1.95442 1.93776 1.90867 1.98359 1.91493 1.88868 1.91585 1.89746 1.85891 1.96024 1.90243 1.90048 1.91781 1.90907 1.87163 2.22147 2.21847 1.84310 1.98528 1.90908 1.91279 1.88672 1.89664 1.86972 1.95460 1.93802 1.91919 1.89574 1.88489 1.86858 1.94138 1.91292 1.93295 1.89199 1.89585 1.88746 2.12002 1.94064 2.22214 0.67009 -1.48613 2.69932 -0.67153 -2.77798 1.42871 -0.01090 3.10335 0.01324 -2.07349 2.07023 3.12525 1.03852 -1.10094 3.12717 -0.03187 0.01407 3.13822 -0.03092 2.03461 -2.09300 -3.11129 -1.04576 1.10981 -3.11957 0.03942 -0.03674 3.12226 0.00990 -2.11074 2.07554 2.13794 0.01730 -2.07960 -2.05279 2.10975 0.01285 1.50554 -2.62785 -0.47176 -0.50053 1.64927 -2.47783 -2.61436 -0.46456 1.69153 -1.51165 0.55015 2.68913 0.48355 2.54535 -1.59885 2.59785 -1.62353 0.51545 -1.17661 0.97562 2.99722 3.02759 -1.10336 0.91824 0.87427 3.02650 -1.23508 3.11844 0.98890 -1.04760 0.96671 -1.16283 3.08385 -1.06033 3.09332 1.05682 3.11547 -1.05636 0.98862 -1.04695 1.06441 3.10938 1.00326 3.11461 -1.12360 2.97948 -1.18109 0.88373 0.85566 2.97828 -1.24009 -1.16793 0.95469 3.01951 3.13689 -1.05433 1.02673 0.99015 3.08213 -1.12000 -1.03065 1.06133 -3.14080 2.78173 -0.38919 -1.34477 1.76750 0.68655 -2.48436 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00005 -0.00009 0.00002 0.00007 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00003 0.00000 0.00011 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00005 -0.00011 -0.00001 0.00000 0.00006 0.00007 0.00008 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00005 -0.00001 -0.00008 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00004 0.00002 0.00000 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-0.00069 -0.00067 -0.00060 -0.00063 -0.00066 0.00062 0.00059 0.00057 0.00033 0.00031 -0.00084 -0.00086 0.00062 0.00063 0.00064 0.00058 0.00059 0.00059 0.00060 0.00060 0.00061 -0.00058 -0.00064 -0.00058 -0.00055 -0.00061 -0.00055 -0.00057 -0.00063 -0.00056 -0.00031 -0.00029 -0.00033 -0.00032 -0.00030 -0.00034 -0.00029 -0.00027 -0.00030 -0.00072 -0.00067 -0.00064 -0.00060 -0.00054 -0.00052 -0.00065 -0.00060 -0.00057 -0.00047 -0.00042 -0.00053 -0.00049 -0.00043 -0.00054 -0.00050 -0.00045 -0.00056 -0.00119 -0.00113 -0.00124 -0.00121 -0.00115 -0.00125 -0.00113 -0.00107 -0.00117 -0.00165 -0.00119 -0.00140 -0.00164 -0.00118 -0.00139 -0.00167 -0.00121 -0.00142 -0.00013 -0.00007 -0.00016 -0.00057 -0.00050 -0.00059 -0.00024 -0.00018 -0.00026 0.00650 0.00674 0.00695 0.00719 0.00659 0.00683 3.60537 3.56749 2.37962 2.65492 1.88221 2.36508 2.76777 2.64502 1.92034 2.76891 2.64665 1.92034 3.00832 2.94705 2.09599 2.93057 2.09429 2.91574 2.08932 2.08196 2.08578 2.91475 2.09676 2.10080 2.91930 2.09463 2.09436 2.92131 2.09494 2.09344 2.94161 2.88104 2.09259 2.08482 2.08707 2.08846 1.55153 1.90549 2.00066 2.17042 2.11174 1.99923 2.17298 2.10927 1.79030 1.98968 1.93495 1.92973 1.92689 1.89109 1.79068 1.99082 1.93577 1.91147 1.93079 1.90209 1.83796 1.96301 1.84297 1.97310 1.91788 1.92292 1.86621 1.88533 1.91003 1.95438 1.93771 1.90869 1.98360 1.91491 1.88870 1.91589 1.89739 1.85893 1.96019 1.90246 1.90046 1.91777 1.90907 1.87172 2.22148 2.21845 1.84311 1.98533 1.90901 1.91272 1.88677 1.89669 1.86970 1.95479 1.93817 1.91916 1.89591 1.88462 1.86835 1.94128 1.91289 1.93300 1.89211 1.89589 1.88738 2.11994 1.94046 2.22242 0.67042 -1.48576 2.69963 -0.67153 -2.77795 1.42868 -0.01071 3.10377 0.01273 -2.07395 2.06975 3.12561 1.03893 -1.10056 3.12732 -0.03171 0.01338 3.13754 -0.03152 2.03398 -2.09365 -3.11067 -1.04517 1.11038 -3.11925 0.03974 -0.03759 3.12140 0.01052 -2.11011 2.07618 2.13852 0.01788 -2.07901 -2.05220 2.11035 0.01346 1.50495 -2.62849 -0.47234 -0.50108 1.64866 -2.47837 -2.61493 -0.46519 1.69096 -1.51196 0.54986 2.68881 0.48322 2.54505 -1.59919 2.59756 -1.62380 0.51515 -1.17733 0.97495 2.99657 3.02699 -1.10391 0.91772 0.87362 3.02591 -1.23565 3.11796 0.98848 -1.04813 0.96622 -1.16326 3.08331 -1.06083 3.09287 1.05626 3.11428 -1.05750 0.98738 -1.04815 1.06325 3.10813 1.00213 3.11354 -1.12477 2.97783 -1.18228 0.88233 0.85402 2.97710 -1.24148 -1.16960 0.95348 3.01809 3.13675 -1.05440 1.02658 0.98959 3.08162 -1.12059 -1.03088 1.06115 -3.14106 2.78823 -0.38245 -1.33782 1.77469 0.69315 -2.47753 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.017097 0.002748 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.106604e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 15 15 16 16 16 9 10 13 17 35 17 7 13 25 8 13 26 8 9 18 10 19 11 20 21 22 12 23 24 14 27 28 15 29 30 16 17 31 32 33 34 1.9079 1.8879 1.2592 1.4049 0.996 1.2515 1.4647 1.3997 1.0162 1.4652 1.4005 1.0162 1.5919 1.5595 1.1091 1.5507 1.1083 1.543 1.1056 1.1017 1.1037 1.5424 1.1096 1.1117 1.5448 1.1084 1.1083 1.5459 1.1086 1.1078 1.5566 1.5246 1.1073 1.1033 1.1044 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 17 7 7 13 8 8 13 5 5 5 8 8 9 6 6 6 7 7 10 1 1 1 7 7 11 1 1 1 8 8 21 9 9 9 12 12 23 11 11 11 14 14 27 2 2 5 12 12 12 15 15 29 14 14 14 16 16 17 15 15 15 32 32 33 3 3 4 1 3 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 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 10 35 13 25 25 13 26 26 8 9 18 9 18 18 7 10 19 10 19 19 7 11 20 11 20 20 8 21 22 21 22 22 12 23 24 23 24 24 14 27 28 27 28 28 5 6 6 15 29 30 29 30 30 16 17 31 17 31 31 32 33 34 33 34 34 4 15 15 88.8984 109.1786 114.6293 124.3551 120.9937 114.5493 124.5029 120.854 102.5765 114.0019 110.8636 110.567 110.402 108.35 102.5986 114.0656 110.912 109.5205 110.6231 108.9826 105.3129 112.472 105.5926 113.0497 109.8852 110.1729 106.9248 108.0197 109.4352 111.9801 111.0254 109.3588 113.6514 109.7175 108.2136 109.77 108.7166 106.5076 112.3134 109.0009 108.8896 109.8821 109.3818 107.2364 127.281 127.1089 105.6018 113.748 109.382 109.5948 108.1012 108.6696 107.127 111.9902 111.0404 109.9614 108.6179 107.9965 107.0617 111.2329 109.6024 110.7498 108.4032 108.6241 108.1435 121.4685 111.1907 127.3194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 9 35 35 13 13 13 25 25 25 7 7 25 25 13 13 13 26 26 26 8 8 26 26 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 6 6 6 7 7 7 19 19 19 1 1 1 7 7 7 20 20 20 9 9 9 23 23 23 24 24 24 11 11 11 27 27 27 28 28 28 12 12 12 29 29 29 30 30 30 14 14 14 17 17 17 31 31 31 14 14 16 16 31 1 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 9 9 9 10 10 10 17 17 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 7 11 20 8 21 22 4 15 8 9 18 8 9 18 2 6 2 6 7 10 19 7 10 19 2 5 2 5 6 10 19 6 10 19 6 10 19 1 11 20 1 11 20 1 11 20 1 21 22 1 21 22 1 21 22 12 23 24 12 23 24 12 23 24 14 27 28 14 27 28 14 27 28 15 29 30 15 29 30 15 29 30 16 17 31 16 17 31 16 17 31 32 33 34 32 33 34 32 33 34 3 4 3 4 3 38.3936 -85.1492 154.6598 -38.4761 -159.1663 81.8589 -0.6246 177.8091 0.7585 -118.8023 118.6156 179.0636 59.5028 -63.0794 179.1736 -1.8258 0.806 179.8065 -1.7714 116.5747 -119.9199 -178.264 -59.9179 63.5875 -178.7384 2.2589 -2.1052 178.892 0.5674 -120.9368 118.9198 122.4951 0.991 -119.1524 -117.6163 120.8796 0.7362 86.2609 -150.5646 -27.0299 -28.6781 94.4964 -141.9689 -149.7919 -26.6174 96.9173 -86.6114 31.5213 154.0759 27.7053 145.838 -91.6074 148.8459 -93.0214 29.5332 -67.4151 55.8987 171.7278 173.4681 -63.2181 52.611 50.0922 173.406 -70.7649 178.6732 56.6598 -60.0233 55.3882 -66.6253 176.6916 -60.7524 177.2342 60.5511 178.5034 -60.525 56.6435 -59.9856 60.986 178.1546 57.4823 178.4539 -64.3775 170.7114 -67.6714 50.6339 49.0258 170.643 -71.0517 -66.9174 54.6998 173.0051 179.7303 -60.4084 58.8275 56.7316 176.5928 -64.1712 -59.0516 60.8096 -179.9544 159.3811 -22.2988 -77.0498 101.2703 39.3366 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.745381 0.000000 6.247445 9.710466 0.000000 6.830890 9.769101 2.235477 0.000000 3.522661 2.347062 7.882671 7.666286 0.000000 3.503908 2.353296 9.260535 9.306337 2.303919 0.000000 2.682041 3.565698 7.219384 6.986053 1.486380 2.426273 0.000000 2.676161 3.567884 8.274794 8.245369 2.416065 1.490067 1.583161 0.000000 1.827037 4.499535 5.769697 5.795616 2.523689 3.550989 1.538621 2.583562 0.000000 1.814517 4.521690 7.816929 8.130209 3.546392 2.525502 2.562989 1.525503 2.700380 0.000000 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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 H 1S|2S|19 H 1S|2S|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 0.74101 1.22739 0.97712 1.00840 1.07120 0.84144 1.80267 1.79751 1.79721 0.21020 0.21104 0.21152 0.75560 0.68949 0.67986 0.67580 0.50555 0.53381 1.13242 0.85929 0.97104 0.81956 1.13906 1.19471 1.08886 0.31225 0.33436 0.36417 1.13233 0.85941 0.95272 0.87218 1.24887 1.08196 1.13181 0.50646 0.29492 0.33692 1.13245 0.85922 0.97470 0.82227 1.03284 1.18880 1.19200 0.36447 0.31569 0.32286 1.15920 0.83113 0.82418 0.73788 0.96688 0.95252 1.17856 0.16752 0.15135 0.42729 1.15924 0.83110 0.83047 0.72912 1.01054 0.94235 1.13383 0.24143 0.11986 0.36945 1.17442 0.81402 0.73334 0.56268 0.85137 0.78747 0.93116 0.02861 -0.00848 0.19679 1.17441 0.81410 0.73491 0.54540 0.79232 0.88169 0.89974 0.03971 0.11919 0.10182 1.17436 0.81396 0.71057 0.76384 0.89342 0.90185 0.82231 0.08968 0.30196 0.09034 1.17428 0.81416 0.71833 0.78733 0.88645 0.90872 0.88672 0.23818 0.17011 0.17749 1.17430 0.81415 0.72422 0.60081 0.86448 0.91140 0.88630 0.01970 0.21949 0.15367 1.17426 0.81418 0.72125 0.63082 0.85961 0.91493 0.89549 0.02658 0.16798 0.14455 1.17450 0.81440 0.79471 0.14534 0.85327 0.86000 0.78987 0.12888 0.13637 0.15664 1.17429 0.81419 0.72277 0.64351 0.85280 0.91812 0.89266 0.04898 0.21644 0.14985 1.17427 0.81409 0.72629 0.57378 0.87897 0.83574 0.92791 0.01381 0.03691 0.12261 1.17421 0.81430 0.72450 0.70687 0.89072 0.91258 0.92179 0.17519 0.21414 0.21295 1.17464 0.81383 0.81139 0.24046 0.72358 0.93265 0.79493 0.18126 0.11450 0.07522 0.51256 0.24118 0.51306 0.22844 0.50737 0.20496 0.50743 0.22301 0.51124 0.21593 0.51264 0.25872 0.51244 0.27455 0.49520 0.19868 0.49605 0.19845 0.50985 0.26857 0.51503 0.27813 0.51357 0.27740 0.51057 0.26511 0.50533 0.25025 0.51341 0.25560 0.51333 0.26051 0.51083 0.25317 0.47387 0.15558 -3.4428 3.9948 -0.4297 5.2911 -135.8128 -103.3450 -114.2878 16.1702 -5.4456 -3.9270 -17.9976 14.4702 3.5274 16.1702 -5.4456 -3.9270 -184.3268 -34.1328 -24.8589 -20.3417 109.1286 35.7164 4.1615 -8.9348 9.4226 40.4222 -8757.6888 -897.4217 -588.0114 462.7305 -175.0898 52.9879 -57.8876 -78.1551 -33.7619 -1499.0350 -1456.0510 -245.2362 -59.0808 -105.5802 6.9409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 240.19429999999988 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835918 0.000000 7.134703 10.964736 0.000000 6.527386 9.671662 2.318581 0.000000 3.453443 2.383285 8.848352 7.409414 0.000000 3.470519 2.382273 10.097312 8.910300 2.230499 0.000000 2.764702 3.623920 8.035996 6.629381 1.464652 2.387208 0.000000 2.770079 3.623337 9.020686 7.834610 2.386393 1.465242 1.591939 0.000000 1.907854 4.670252 6.594762 5.414484 2.536848 3.531124 1.559532 2.590513 0.000000 1.887869 4.645592 8.458295 7.645562 3.496880 2.530775 2.566867 1.550729 2.658094 0.000000 2.875931 6.087967 5.711368 4.446524 3.837872 4.708151 2.587876 3.461679 1.542952 3.346427 0.000000 3.398344 7.235692 4.230843 3.327902 5.046242 6.001257 3.971139 4.822238 2.582485 4.376502 1.542418 0.000000 3.836887 1.259229 10.017100 8.712288 1.399700 1.400536 2.411034 2.411152 3.548272 3.524399 4.909606 6.130596 0.000000 4.764675 8.606537 3.745700 2.910553 6.347703 7.214749 5.150189 5.905668 3.953448 5.443838 2.564141 1.544810 7.452995 0.000000 5.743366 9.818842 2.417928 2.490819 7.608508 8.539011 6.512189 7.284833 5.170524 6.677719 3.956563 2.588417 8.718265 1.545944 0.000000 7.060732 11.158930 3.069748 3.386817 8.911712 9.729019 7.719150 8.390458 6.491969 7.767387 5.132060 3.959629 10.012471 2.571993 1.556612 0.000000 6.340786 10.018821 1.404883 1.251549 7.799205 9.067533 6.907355 7.931768 5.551994 7.499215 4.522630 3.141461 9.014370 2.531119 1.524552 2.502513 0.000000 3.696351 4.302886 8.086181 6.451988 2.128974 3.128153 1.109146 2.235069 2.179785 3.318196 2.601117 4.089133 3.150299 5.021368 6.470662 7.551047 6.847725 0.000000 3.695332 4.311249 9.497520 8.212655 3.138309 2.129414 2.237260 1.108259 3.329426 2.179693 3.817377 5.269060 3.158661 6.125548 7.587921 8.539727 8.328502 2.368981 0.000000 2.448730 4.691449 6.288338 5.072992 2.607817 4.105414 2.197156 3.459476 1.105620 3.610209 2.186249 2.767434 3.752792 4.230501 5.251800 6.684037 5.333913 2.770034 4.274293 0.000000 2.462652 4.737041 9.296737 8.633811 4.128160 2.657062 3.472323 2.213020 3.643713 1.101722 4.419142 5.340133 3.794453 6.407625 7.560345 8.633394 8.419623 4.282329 2.766574 4.491690 0.000000 2.483746 5.644769 8.186805 7.419760 4.283026 3.435671 3.089220 2.202546 3.013495 1.103748 3.164902 4.138301 4.472220 4.936917 6.198930 7.126402 7.189855 3.555077 2.367317 4.074078 1.799508 0.000000 3.022984 6.391732 6.287668 5.182195 4.282416 4.648722 2.861781 3.241598 2.183350 2.942739 1.109559 2.183557 5.152352 2.776455 4.238556 5.192117 5.105378 2.818290 3.365439 3.099207 3.991234 2.432769 0.000000 3.843255 6.273114 5.909749 4.256063 3.912456 5.068380 2.754856 3.872253 2.165376 4.131825 1.111702 2.171495 5.124587 2.803430 4.234759 5.288027 4.602883 2.339868 4.055730 2.575018 5.231328 3.953807 1.779882 0.000000 4.060014 2.688947 8.731491 7.199295 1.016200 3.196406 2.204022 3.378099 2.943221 4.410776 4.181291 5.238168 2.111092 6.548423 7.723501 9.069382 7.714303 2.628833 4.087231 2.633691 5.068689 5.165778 4.823012 4.105949 0.000000 4.074831 2.684887 10.943473 9.847122 3.195572 1.016196 3.379193 2.206001 4.444558 2.943402 5.584291 6.844091 2.110441 8.033352 9.342972 10.502212 9.944410 4.080015 2.634009 5.042843 2.684873 3.818825 5.411782 6.002362 4.116478 0.000000 2.922301 7.300667 4.369833 4.025791 5.312823 5.996666 4.283715 4.879112 2.798156 4.110714 2.172771 1.108426 6.225882 2.186255 2.843752 4.224563 3.560257 4.639746 5.434802 3.028745 4.929897 3.902329 2.551933 3.085312 5.596258 6.744389 0.000000 3.818978 7.238687 3.819532 2.721853 5.052462 6.352714 4.230602 5.332148 2.822699 5.051382 2.171239 1.108311 6.238095 2.179718 2.816389 4.300984 2.787559 4.361887 5.883308 2.556778 6.004070 4.998202 3.091711 2.494184 5.030282 7.252114 1.784655 0.000000 4.822024 8.820883 4.560956 3.965784 6.632507 7.173426 5.304279 5.781759 4.242144 5.188545 2.811212 2.179936 7.614512 1.108600 2.164232 2.704817 3.469353 5.166614 5.868760 4.761686 6.095355 4.490197 2.565949 3.173156 6.984689 7.907514 2.522965 3.094092 0.000000 5.401795 8.744272 4.087333 2.670948 6.398961 7.442912 5.230133 6.135632 4.238364 5.936065 2.783409 2.182089 7.597037 1.107800 2.171084 2.857343 2.718921 4.879530 6.246416 4.465140 6.969543 5.441407 3.069326 2.564017 6.516673 8.314041 3.099912 2.540835 1.783129 0.000000 5.459137 9.837028 2.499634 3.253031 7.757550 8.537678 6.695950 7.336605 5.254413 6.530183 4.234255 2.774580 8.764548 2.187436 1.107309 2.171232 2.130962 6.828295 7.735285 5.336165 7.303655 6.089496 4.469489 4.756972 7.923500 9.279702 2.579532 3.054327 2.574297 3.089499 0.000000 7.828343 12.019470 2.776080 3.737485 9.799109 10.659143 8.660789 9.353671 7.359393 8.667743 6.078289 4.783796 10.903667 3.533706 2.210008 1.103261 2.735426 8.544532 9.558970 7.459837 9.494564 8.060453 6.199536 6.267459 9.911930 11.428637 4.932819 4.986825 3.738415 3.849855 2.516908 0.000000 7.000998 11.250167 4.013579 4.359701 9.059986 9.629610 7.775583 8.246208 6.611002 7.512900 5.228066 4.203653 10.064570 2.818593 2.190056 1.104433 3.463755 7.627043 8.318701 6.967318 8.314155 6.759395 5.057085 5.493011 9.335964 10.331393 4.326185 4.784956 2.496512 3.249643 2.504456 1.790618 0.000000 7.559469 11.346523 3.565123 3.304141 9.028068 9.950966 7.834700 8.593244 6.738055 8.147030 5.296229 4.310434 10.192609 2.824029 2.205305 1.105156 2.789800 7.513819 8.650325 6.926220 9.081243 7.490917 5.373043 5.222612 9.140825 10.763134 4.812720 4.589557 3.010612 2.665616 3.098266 1.793691 1.789220 0.000000 7.698176 11.241894 0.996032 2.388828 9.147164 10.561246 8.453015 9.552506 7.046020 9.093647 6.256985 4.840239 10.357963 4.474589 3.284968 3.908487 1.971081 8.483489 10.062700 6.605242 9.950600 8.898240 6.942325 6.352064 8.921804 11.440254 5.064499 4.237869 5.381172 4.660981 3.456054 3.576490 4.915219 4.225724 0.000000 1.0479410 0.1438855 0.1378292 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 50496 LenC2= 8650 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 204 204 204 204 204 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.76718683626 -1161.72214644247 0.045040393791 -1162.04924842203 -0.327101979559 -1161.96254708027 0.086701341764 -1162.15016551244 -0.187618432175 -1162.17921937736 -0.029053864918 -1162.18005502515 -0.000835647789 -1162.18038617109 -0.000331145937 -1162.18039748048 -0.000011309392 -1162.18049948180 -0.000102001317 -1162.18050013205 -0.000000650252 -1162.18050023141 -0.000000099358 -1162.18050036925 -0.000000137843 -1162.18050039535 -0.000000026102 -1162.18050039794 -0.000000002591 -1162.18050039826 -0.000000000321 -1162.18050039824 0.000000000018 -1162.18050039825 -0.000000000010 -1162.18050040 18 1.158165329950e+03 -5.425856262720e+03 1.757723036662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35449806e+00 1.57167092e+00 -1.69040490e-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 16 8 8 8 7 7 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 -0.012324073 -0.004995906 0.050580586 0.046164405 -0.044391361 0.026537320 -0.000755489 0.000054994 0.032162983 -0.006414759 -0.033901665 -0.062494829 0.004421946 0.027463136 0.009410268 -0.025145798 -0.012016908 -0.002159699 0.010888608 -0.012571863 -0.019289980 0.021066887 0.004248797 -0.020439227 -0.003368039 -0.005521234 -0.013677120 0.003058291 0.020264480 -0.006211594 -0.005972487 -0.002357218 -0.005290274 0.000039866 0.002571045 -0.000937541 -0.035800920 0.036115856 -0.027829628 0.000870223 0.002416781 -0.002835254 0.001041471 0.004574731 0.002943127 -0.008803021 0.004792272 -0.004143351 0.007075085 0.029770941 0.047443498 -0.002053812 0.001837674 0.008857879 -0.004727747 -0.003546171 0.006703861 0.002202053 0.006530222 -0.002975761 0.000184959 -0.003307186 -0.001534145 0.000523620 -0.001339477 -0.002507134 0.001205020 0.000316716 0.001527845 -0.000469485 -0.001727832 0.000806362 0.002329593 -0.006368206 -0.000587696 0.006398783 -0.001011955 0.000901534 0.000785615 0.000338516 -0.001669246 0.000685029 -0.001556436 -0.001644704 0.000022519 0.000627823 0.001845314 -0.000901290 -0.001124596 0.001471987 -0.000960904 -0.006270034 -0.010303620 -0.004112918 -0.001065793 0.002787166 0.002441087 0.004993042 0.000681669 0.000798474 -0.002482830 -0.003556070 -0.000392790 -0.001360356 -0.004574523 0.062494829 0.015406620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1162.20360805892 -1162.20383954582 -0.000231486902 -1162.20384062219 -0.000001076366 -1162.20377340844 0.000067213750 -1162.20377279142 0.000000617018 -1162.20377419850 -0.000001407084 -1162.20377421032 -0.000000011819 -1162.20377426492 -0.000000054603 -1162.20377426712 -0.000000002198 -1162.20377426722 -0.000000000100 -1162.20377426726 -0.000000000040 -1162.20377426728 -0.000000000017 -1162.20377427 12 1.157467010069e+03 -5.392138387486e+03 1.741510785255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.078418 -18.815603 -18.773070 -18.718818 -14.015769 -14.015577 -10.041258 -10.015659 -9.969308 -9.966715 -9.943681 -9.936415 -9.930720 -9.910545 -9.903825 -9.902487 -9.898049 -7.679262 -5.702465 -5.698422 -5.687965 -1.021391 -0.951823 -0.941043 -0.881671 -0.810794 -0.771183 -0.751216 -0.712176 -0.669039 -0.660777 -0.617626 -0.608453 -0.578654 -0.555818 -0.548467 -0.519176 -0.515864 -0.478241 -0.463893 -0.451931 -0.441075 -0.432360 -0.423391 -0.415764 -0.407325 -0.398697 -0.385282 -0.372420 -0.361037 -0.359458 -0.356243 -0.354296 -0.345940 -0.339992 -0.338370 -0.327522 -0.319647 -0.312917 -0.299425 -0.297254 -0.292928 -0.280389 -0.276643 -0.237762 -0.210789 -0.204281 -0.202475 -0.194435 -0.058411 -0.012949 0.016995 0.017992 0.032408 0.053948 0.066962 0.073857 0.087906 0.088918 0.089812 0.097470 0.105335 0.108578 0.113516 0.125727 0.130728 0.134468 0.138533 0.149210 0.153804 0.156317 0.168118 0.170233 0.179936 0.183788 0.193770 0.195954 0.197618 0.209567 0.211161 0.214681 0.219040 0.242655 0.247081 0.253192 0.260176 0.272506 0.279624 0.285057 0.289146 0.296287 0.305788 0.313085 0.327978 0.339144 0.346027 0.352504 0.358227 0.368097 0.373522 0.377307 0.381157 0.387856 0.396550 0.398417 0.414574 0.419630 0.432307 0.443089 0.445233 0.461127 0.472926 0.481307 0.492598 0.509085 0.513792 0.519380 0.522532 0.538048 0.573205 0.580570 0.597088 0.603462 0.605844 0.641966 0.651154 0.664657 0.690275 0.703147 0.727054 0.757219 0.781033 0.796521 0.802795 0.806485 0.814245 0.825682 0.832168 0.857976 0.867774 0.871110 0.895264 0.905840 0.926255 0.944994 0.961741 0.972292 0.982659 0.994671 1.020372 1.030795 1.059115 1.061437 1.084249 1.089591 1.092861 1.102645 1.136565 1.149721 1.198814 1.220454 1.226268 1.234779 1.255252 1.262409 1.327844 1.364521 1.407094 1.493906 1.573304 1.596816 1.662149 1.717095 5.162111 5.174935 5.243907 7.450990 22.368539 22.393452 22.462979 22.519747 22.571183 22.595005 22.612896 22.631665 22.651451 22.674878 22.686322 31.463071 31.513755 41.453138 41.533619 41.560042 191.691754 121.096183 29.116047 29.117068 29.118132 22.045720 22.045335 15.957372 15.959990 15.959967 15.959284 15.957740 15.956608 15.957459 15.957371 15.957605 15.956819 15.957394 18.392966 17.453960 17.459273 17.473540 2.508933 2.227386 2.857349 2.151447 1.979621 1.569695 1.439491 1.476090 1.510113 1.901872 1.520936 1.689978 1.487360 1.636916 1.583320 1.449290 1.711575 1.325508 1.216802 1.116619 1.578060 1.301615 1.856171 1.501418 1.460152 1.268710 1.349786 1.265592 1.498976 1.674706 1.406581 1.161678 1.391781 1.745038 1.976203 1.738652 1.246713 1.495082 1.257902 1.251131 1.529221 2.263266 1.744973 2.404846 2.093902 2.022464 2.160652 1.872096 2.286642 1.945527 1.851938 2.234407 1.545242 1.617779 1.307859 1.149626 1.233340 1.200996 1.264342 1.331361 1.276409 1.347122 1.476124 1.274443 1.724976 1.267633 1.584921 1.209833 1.414516 1.243072 1.363878 1.397450 1.528338 1.395400 1.428201 1.763425 1.560928 1.764125 1.633349 1.350052 1.457682 1.371074 1.495814 1.593513 1.503020 1.475587 1.545137 1.803946 1.734329 1.845347 1.582030 1.579855 1.473764 1.823480 1.899140 1.616101 1.917525 1.953674 2.416253 2.203493 2.749841 1.719150 1.765850 2.176958 2.047677 2.021366 2.061028 2.055112 1.908309 2.056919 2.667396 2.104874 2.858448 2.043783 2.380188 1.918680 3.006385 1.901533 2.156006 2.301060 2.450953 2.338374 2.160492 2.555370 2.509543 2.434394 2.327696 2.365277 2.498205 2.608027 2.638934 2.688553 2.504253 2.694492 2.910209 2.812827 2.831742 2.889003 2.823620 2.976278 2.874936 2.855885 2.897814 2.939442 2.916211 3.022093 2.853474 2.997219 2.938258 2.847995 2.944644 2.848596 2.914649 2.757101 2.694342 2.695430 2.730753 2.658003 2.659406 2.542882 2.750965 2.655541 2.847120 2.798530 3.075936 3.468883 3.543419 3.018771 3.577390 4.828930 5.133858 5.155014 13.887906 13.853364 13.870350 29.726768 57.402452 57.401109 57.415772 57.413493 57.412536 57.401914 57.398028 57.386185 57.383053 57.382396 57.375370 80.072037 80.077134 105.854126 105.841466 105.846352 495.229001 1.157467010069D+03 PT5554.400S 2017-10-22T21:40:01.000+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 S O O O N N 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 0.263169 -0.215728 -0.417571 -0.205289 -0.396514 -0.367413 -0.071370 -0.103299 -0.562294 -0.761770 -0.368505 -0.349672 0.146020 -0.433616 -0.104398 -0.747255 0.137534 0.246257 0.258498 0.287672 0.269555 0.272833 0.228642 0.213008 0.306125 0.305504 0.221576 0.206840 0.209029 0.224315 0.244413 0.230994 0.226161 0.235996 0.370553 0.00000 -14.01558 -10.04126 -10.01566 -9.96931 -9.96671 -9.94368 -9.93641 -9.93072 -9.91054 -9.90382 -9.90249 -9.89805 -7.67926 -5.70246 -5.69842 -5.68796 -1.02139 -0.95182 -0.94104 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6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 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 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 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 H 1S|2S|19 H 1S|2S|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 0.74106 1.22732 0.97814 1.00792 1.07618 0.86703 1.80514 1.79516 1.79443 0.21012 0.21176 0.21226 0.78243 0.65356 0.63951 0.77562 0.49514 0.52282 1.13251 0.85922 0.97307 0.84204 1.09511 1.20477 1.08596 0.30519 0.38192 0.39308 1.13238 0.85935 0.95486 0.89075 1.16666 1.09740 1.17760 0.40850 0.31027 0.42006 1.13254 0.85916 0.97688 0.85155 1.11873 1.16673 1.09021 0.39304 0.31050 0.33732 1.15908 0.83126 0.81459 0.72031 0.96896 0.96784 1.19685 0.14825 0.17103 0.44270 1.15909 0.83130 0.81777 0.70057 0.98084 0.95346 1.19884 0.16619 0.14033 0.45905 1.17441 0.81405 0.73326 0.55838 0.84839 0.79613 0.92697 0.02536 0.00686 0.16356 1.17441 0.81413 0.73520 0.54209 0.78525 0.88772 0.90030 0.02027 0.11881 0.08844 1.17447 0.81395 0.71171 0.77127 0.87771 0.90097 0.78997 0.07853 0.27291 0.09630 1.17438 0.81413 0.71900 0.78956 0.89247 0.88130 0.85994 0.25449 0.16198 0.16539 1.17430 0.81418 0.72365 0.61408 0.86015 0.91085 0.88453 0.02500 0.20858 0.14978 1.17427 0.81420 0.72141 0.63248 0.85134 0.91807 0.89460 0.03099 0.17039 0.15227 1.17452 0.81446 0.79343 0.11816 0.85647 0.85102 0.78280 0.11289 0.16161 0.15679 1.17429 0.81421 0.72212 0.64488 0.84840 0.91310 0.89724 0.04873 0.18183 0.15484 1.17430 0.81408 0.72683 0.58001 0.87612 0.83070 0.92504 0.02555 0.04825 0.13395 1.17425 0.81430 0.72494 0.70950 0.88730 0.89944 0.91599 0.17847 0.20104 0.20834 1.17473 0.81387 0.81150 0.25981 0.73622 0.92045 0.74960 0.13934 0.11922 0.11398 0.51680 0.24308 0.51752 0.22908 0.51119 0.21414 0.50845 0.22640 0.51149 0.23376 0.51368 0.26923 0.51160 0.27926 0.49055 0.19318 0.49090 0.18960 0.51056 0.27715 0.51290 0.27124 0.51342 0.28976 0.51042 0.27327 0.51066 0.24546 0.50944 0.24858 0.51010 0.26632 0.50941 0.26685 0.47313 0.15162 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 S O O O N N 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 0.204393 -0.272882 -0.417830 -0.236651 -0.420867 -0.407445 -0.047375 -0.066635 -0.487780 -0.712643 -0.365099 -0.360033 0.177856 -0.399633 -0.134843 -0.713577 0.161248 0.240116 0.253396 0.274672 0.265152 0.254759 0.217094 0.209142 0.316269 0.319491 0.212291 0.215853 0.196819 0.216310 0.243881 0.241979 0.223575 0.223743 0.375251 0.00000 -1.74422337e+00 1.55829285e+00 -7.77334117e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4334 3.9608 -1.9758 6.2647 -131.4314 -102.2881 -113.7011 18.7513 -8.6525 -2.7437 -15.6245 13.5188 2.1058 18.7513 -8.6525 -2.7437 -270.5373 -32.1756 -37.2854 -14.7937 92.1509 -13.7184 -2.3430 -11.1953 1.0665 32.3236 -9182.7294 -862.4981 -566.7733 804.1572 -144.1075 24.1146 -47.2640 -47.8395 -31.9013 -1447.4070 -1539.1569 -240.4689 -51.2669 -86.4936 -7.3223 0 -1162.2037743 5.567E-9 6.984E-6 -11.6164701,10.050881,1.5655891,13.9411004,-6.4329396,-2.0398526 C01 [X(C11H18N2O3S1)] -1.7442234 1.5582928 -0.7773341 @ 0.000005062 0.000009333 -0.000005399 0.000009698 0.000000351 0.000011126 -0.000008953 0.000011222 0.000011561 0.000003650 -0.000012552 0.000013296 -0.000003304 0.000001663 0.000018721 0.000003951 0.000008271 -0.000012351 0.000006680 0.000001311 0.000002710 0.000002305 -0.000007676 -0.000011316 -0.000003922 0.000002398 0.000004122 -0.000011121 0.000010201 0.000001978 0.000000100 -0.000002345 -0.000000855 -0.000001706 0.000001475 0.000000059 -0.000012043 0.000006441 -0.000005235 -0.000012216 0.000002818 -0.000005635 0.000028217 -0.000007598 0.000008903 -0.000013125 -0.000011907 -0.000002792 0.000008840 0.000006110 -0.000010221 -0.000000304 -0.000007021 0.000000659 -0.000002350 -0.000002549 -0.000005337 0.000000632 0.000002280 0.000005593 0.000000888 0.000007217 -0.000009721 0.000000188 0.000002825 -0.000010728 0.000000728 -0.000003735 -0.000004744 0.000000604 -0.000007250 0.000003134 0.000004004 0.000000580 0.000005946 -0.000001640 0.000004167 0.000001406 0.000000556 0.000004852 -0.000001419 0.000001168 0.000000539 0.000005319 -0.000000656 -0.000004392 -0.000006073 0.000001283 -0.000008043 0.000002069 -0.000005007 0.000005944 -0.000002884 -0.000000772 -0.000004688 -0.000000017 -0.000001170 -0.000004899 -0.000007282 0.000000588 -0.000007339 -0.000003240 -0.000000854 0.000001996 0.000008648 240.19429999999988 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000193131 EM64L-G09RevD.01 22-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.19429999999988 0 1 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30979.inp" -scrdir="/scratch/" chk=000193131-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000193131 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 32 16 16 16 14 14 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 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 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 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 (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| 0.000432 0.000088 0.084943 0.029282 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.973847e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1330.9568605023 214 492 214 69 69 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 35 35 35 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 0 240.19429999999988 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.835918 0.000000 7.134702 10.964735 0.000000 6.527385 9.671661 2.318581 0.000000 3.453443 2.383284 8.848351 7.409414 0.000000 3.470519 2.382273 10.097311 8.910299 2.230499 0.000000 2.764702 3.623919 8.035996 6.629381 1.464653 2.387207 0.000000 2.770079 3.623337 9.020685 7.834610 2.386394 1.465242 1.591939 0.000000 1.907854 4.670252 6.594761 5.414484 2.536849 3.531124 1.559533 2.590513 0.000000 1.887869 4.645591 8.458294 7.645562 3.496879 2.530774 2.566867 1.550728 2.658094 0.000000 2.875931 6.087966 5.711367 4.446523 3.837872 4.708151 2.587877 3.461679 1.542952 3.346428 0.000000 3.398344 7.235692 4.230843 3.327902 5.046242 6.001256 3.971140 4.822238 2.582485 4.376502 1.542418 0.000000 3.836887 1.259229 10.017100 8.712288 1.399700 1.400536 2.411034 2.411152 3.548272 3.524398 4.909606 6.130595 0.000000 4.764675 8.606537 3.745700 2.910553 6.347703 7.214749 5.150190 5.905668 3.953448 5.443838 2.564141 1.544811 7.452995 0.000000 5.743366 9.818841 2.417928 2.490819 7.608507 8.539010 6.512189 7.284833 5.170523 6.677719 3.956563 2.588417 8.718265 1.545943 0.000000 7.060732 11.158930 3.069748 3.386817 8.911712 9.729019 7.719151 8.390458 6.491969 7.767388 5.132061 3.959630 10.012471 2.571994 1.556612 0.000000 6.340786 10.018821 1.404882 1.251549 7.799206 9.067533 6.907355 7.931769 5.551994 7.499215 4.522630 3.141461 9.014370 2.531119 1.524553 2.502512 0.000000 3.696351 4.302886 8.086180 6.451988 2.128975 3.128153 1.109146 2.235070 2.179786 3.318196 2.601117 4.089133 3.150299 5.021368 6.470662 7.551048 6.847725 0.000000 3.695332 4.311248 9.497520 8.212655 3.138309 2.129414 2.237260 1.108259 3.329426 2.179693 3.817377 5.269061 3.158661 6.125549 7.587920 8.539728 8.328503 2.368982 0.000000 2.448729 4.691449 6.288338 5.072992 2.607817 4.105414 2.197157 3.459476 1.105620 3.610208 2.186248 2.767433 3.752793 4.230501 5.251800 6.684037 5.333913 2.770035 4.274293 0.000000 2.462652 4.737041 9.296736 8.633810 4.128160 2.657061 3.472322 2.213020 3.643713 1.101721 4.419143 5.340132 3.794453 6.407625 7.560344 8.633394 8.419623 4.282329 2.766574 4.491690 0.000000 2.483745 5.644768 8.186805 7.419760 4.283026 3.435670 3.089220 2.202546 3.013495 1.103748 3.164902 4.138301 4.472219 4.936917 6.198929 7.126402 7.189855 3.555077 2.367317 4.074078 1.799508 0.000000 3.022983 6.391731 6.287667 5.182195 4.282416 4.648722 2.861781 3.241598 2.183349 2.942739 1.109560 2.183557 5.152351 2.776455 4.238556 5.192118 5.105378 2.818290 3.365439 3.099206 3.991233 2.432769 0.000000 3.843255 6.273114 5.909748 4.256063 3.912455 5.068379 2.754856 3.872253 2.165376 4.131825 1.111701 2.171495 5.124587 2.803430 4.234759 5.288028 4.602884 2.339867 4.055730 2.575018 5.231327 3.953807 1.779881 0.000000 4.060014 2.688946 8.731491 7.199295 1.016199 3.196406 2.204022 3.378100 2.943221 4.410776 4.181292 5.238168 2.111091 6.548423 7.723501 9.069383 7.714303 2.628833 4.087230 2.633692 5.068689 5.165778 4.823012 4.105949 0.000000 4.074832 2.684886 10.943472 9.847122 3.195572 1.016196 3.379193 2.206001 4.444559 2.943402 5.584292 6.844091 2.110440 8.033353 9.342972 10.502213 9.944410 4.080015 2.634009 5.042844 2.684874 3.818825 5.411782 6.002362 4.116477 0.000000 2.922301 7.300667 4.369832 4.025791 5.312823 5.996666 4.283715 4.879112 2.798155 4.110714 2.172771 1.108425 6.225882 2.186256 2.843752 4.224564 3.560256 4.639746 5.434802 3.028744 4.929897 3.902328 2.551933 3.085311 5.596258 6.744389 0.000000 3.818977 7.238687 3.819531 2.721853 5.052462 6.352714 4.230603 5.332148 2.822698 5.051382 2.171238 1.108310 6.238095 2.179719 2.816389 4.300984 2.787559 4.361887 5.883308 2.556778 6.004069 4.998202 3.091711 2.494184 5.030283 7.252114 1.784655 0.000000 4.822024 8.820882 4.560955 3.965784 6.632507 7.173425 5.304280 5.781759 4.242143 5.188546 2.811212 2.179936 7.614511 1.108600 2.164231 2.704818 3.469353 5.166614 5.868760 4.761685 6.095355 4.490198 2.565950 3.173156 6.984689 7.907515 2.522964 3.094091 0.000000 5.401794 8.744271 4.087332 2.670948 6.398961 7.442911 5.230133 6.135632 4.238364 5.936065 2.783408 2.182089 7.597037 1.107800 2.171084 2.857344 2.718922 4.879530 6.246416 4.465140 6.969543 5.441407 3.069326 2.564017 6.516673 8.314041 3.099912 2.540835 1.783128 0.000000 5.459137 9.837027 2.499634 3.253030 7.757550 8.537677 6.695951 7.336606 5.254412 6.530183 4.234255 2.774580 8.764548 2.187436 1.107308 2.171231 2.130962 6.828295 7.735286 5.336164 7.303656 6.089497 4.469490 4.756972 7.923500 9.279703 2.579532 3.054326 2.574297 3.089500 0.000000 7.828343 12.019470 2.776079 3.737485 9.799109 10.659143 8.660790 9.353671 7.359393 8.667744 6.078289 4.783796 10.903667 3.533706 2.210009 1.103261 2.735426 8.544532 9.558971 7.459836 9.494564 8.060454 6.199536 6.267460 9.911930 11.428638 4.932819 4.986825 3.738415 3.849856 2.516907 0.000000 7.000997 11.250167 4.013579 4.359701 9.059987 9.629609 7.775584 8.246208 6.611002 7.512900 5.228066 4.203653 10.064570 2.818593 2.190056 1.104434 3.463755 7.627043 8.318702 6.967318 8.314155 6.759395 5.057085 5.493011 9.335964 10.331393 4.326185 4.784956 2.496512 3.249644 2.504456 1.790619 0.000000 7.559469 11.346522 3.565124 3.304141 9.028068 9.950966 7.834701 8.593244 6.738055 8.147031 5.296229 4.310435 10.192609 2.824029 2.205305 1.105157 2.789800 7.513819 8.650325 6.926220 9.081243 7.490918 5.373043 5.222612 9.140825 10.763134 4.812720 4.589557 3.010612 2.665617 3.098266 1.793692 1.789220 0.000000 7.698176 11.241894 0.996032 2.388828 9.147164 10.561246 8.453015 9.552506 7.046019 9.093647 6.256985 4.840239 10.357962 4.474589 3.284969 3.908486 1.971081 8.483488 10.062700 6.605241 9.950600 8.898240 6.942325 6.352064 8.921805 11.440254 5.064499 4.237869 5.381171 4.660981 3.456054 3.576490 4.915220 4.225724 0.000000 C11H18N2O3S 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 0 240.19429999999988 AuxInfo=1/0/N:16,12,14,11,10,15,8,9,7,17,13,6,5,3,4,2,1/CRV:10.3,11.3,15.1,16.1/rA:35SO1OO1NNCCCCCCC3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6s7;s1s7;s1s8;s9;s11;s2s5s6;s12;s14;s15;s3s4s15;s7;s8;s9;s10;s10;s11;s11;s5;s6;s12;s12;s14;s14;s15;s16;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0479412 0.1438855 0.1378292 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= 10153 NPrTT= 50496 LenC2= 8650 LenP2D= 27499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.65D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 206 206 206 206 206 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1161.78805271972 -1161.67011898143 0.117933738291 -1162.04614424886 -0.376025267427 -1161.97682794473 0.069316304131 -1162.15572003469 -0.178892089966 -1162.20151908709 -0.045799052399 -1162.20334025026 -0.001821163165 -1162.20383387413 -0.000493623872 -1162.20384299593 -0.000009121798 -1162.20380976245 0.000033233481 -1162.20381027533 -0.000000512887 -1162.20381029494 -0.000000019602 -1162.20381058014 -0.000000285207 -1162.20381064726 -0.000000067118 -1162.20381064870 -0.000000001443 -1162.20381064902 -0.000000000319 -1162.20381064908 -0.000000000062 -1162.20381064909 -0.000000000005 -1162.20381065 18 1.157466831777e+03 -5.392138358419e+03 1.741510855490e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605979. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.00D-14 1.00D-09 XBig12= 1.73D+02 5.09D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.00D-14 1.00D-09 XBig12= 6.59D+01 2.53D+00. 105 vectors produced by pass 2 Test12= 1.00D-14 1.00D-09 XBig12= 2.41D-01 6.87D-02. 105 vectors produced by pass 3 Test12= 1.00D-14 1.00D-09 XBig12= 1.85D-04 1.48D-03. 64 vectors produced by pass 4 Test12= 1.00D-14 1.00D-09 XBig12= 3.46D-08 2.73D-05. 8 vectors produced by pass 5 Test12= 1.00D-14 1.00D-09 XBig12= 2.29D-12 1.42D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.00D-09 XBig12= 7.57D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.922 -2.248 145.511 0.099 1.199 124.532 258.042 -3.298 268.205 1.927 -7.095 239.528 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2084.100S 2017-10-22T21:48:51.000+02:00 -88.07840 -18.81560 -18.77307 -18.71882 -14.01580 -14.01558 -10.04126 -10.01568 -9.96933 -9.96672 -9.94368 -9.93642 -9.93072 -9.91053 -9.90382 -9.90249 -9.89804 -7.67925 -5.70245 -5.69841 -5.68795 -1.02139 -0.95183 -0.94104 -0.88168 -0.81080 -0.77119 -0.75122 -0.71218 -0.66904 -0.66077 -0.61762 -0.60845 -0.57866 -0.55582 -0.54847 -0.51917 -0.51586 -0.47825 -0.46389 -0.45195 -0.44108 -0.43236 -0.42339 -0.41576 -0.40732 -0.39870 -0.38528 -0.37242 -0.36104 -0.35946 -0.35625 -0.35429 -0.34594 -0.33999 -0.33837 -0.32752 -0.31964 -0.31291 -0.29942 -0.29725 -0.29292 -0.28039 -0.27664 -0.23776 -0.21080 -0.20428 -0.20248 -0.19442 -0.05841 -0.01294 0.01700 0.01799 0.03241 0.05392 0.06696 0.07386 0.08790 0.08891 0.08981 0.09746 0.10532 0.10856 0.11352 0.12571 0.13073 0.13445 0.13853 0.14921 0.15380 0.15632 0.16811 0.17022 0.17993 0.18378 0.19378 0.19594 0.19762 0.20954 0.21116 0.21466 0.21903 0.24263 0.24707 0.25316 0.26014 0.27251 0.27962 0.28506 0.28913 0.29623 0.30573 0.31307 0.32797 0.33913 0.34602 0.35249 0.35821 0.36808 0.37351 0.37731 0.38115 0.38785 0.39649 0.39836 0.41458 0.41963 0.43231 0.44307 0.44520 0.46112 0.47292 0.48131 0.49260 0.50908 0.51380 0.51938 0.52253 0.53805 0.57318 0.58057 0.59709 0.60346 0.60584 0.64196 0.65116 0.66468 0.69027 0.70317 0.72705 0.75721 0.78103 0.79652 0.80279 0.80647 0.81426 0.82567 0.83217 0.85796 0.86778 0.87110 0.89526 0.90581 0.92624 0.94501 0.96174 0.97230 0.98267 0.99468 1.02038 1.03081 1.05912 1.06145 1.08424 1.08957 1.09287 1.10265 1.13656 1.14972 1.19882 1.22046 1.22627 1.23479 1.25525 1.26241 1.32784 1.36452 1.40707 1.49391 1.57329 1.59681 1.66213 1.71709 5.16212 5.17495 5.24392 7.45100 22.36853 22.39345 22.46297 22.51975 22.57118 22.59500 22.61289 22.63166 22.65145 22.67488 22.68633 31.46305 31.51374 41.45314 41.53362 41.56004 191.69177 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 S O O O N N 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 0.204606 -0.272844 -0.417808 -0.236641 -0.420564 -0.407281 -0.047600 -0.066661 -0.487861 -0.712992 -0.364896 -0.360047 0.177503 -0.399659 -0.134890 -0.713502 0.161213 0.240115 0.253445 0.274664 0.265210 0.254851 0.217070 0.209112 0.316269 0.319510 0.212290 0.215850 0.196812 0.216322 0.243896 0.241962 0.223563 0.223730 0.375254 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 S O O O N N C C C C C C C C C C C 0.204606 -0.272844 -0.042554 -0.236641 -0.104295 -0.087771 0.192515 0.186783 -0.213197 -0.192932 0.061285 0.068093 0.177503 0.013475 0.109006 -0.024247 0.161213 0.00000 1.71794128e+00 -1.48918153e+00 -9.51479136e-01 1.84921537e+02 -2.24811996e+00 1.45510832e+02 9.92013300e-02 1.19921976e+00 1.24532356e+02 -8.5809 0.0017 0.0017 0.0018 1.2961 7.3007 17.9500 28.8610 33.8965 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8239 28.3529 33.8815 44.5601 60.0166 91.4891 92.6490 124.5496 159.0633 169.5053 192.6936 211.0651 237.4388 261.0395 277.7079 308.5024 334.1331 346.8394 426.3001 437.8379 444.4098 481.8550 518.0120 542.0937 570.8495 573.5437 607.8536 629.7517 660.8418 689.6673 706.2409 710.9574 734.1831 770.3330 806.6846 828.7396 862.1965 884.8837 920.0960 968.3718 976.2060 986.1751 1012.8257 1029.9114 1043.3803 1053.3057 1060.5053 1064.3662 1087.5191 1094.9164 1103.4675 1121.7418 1153.8663 1161.0759 1170.8855 1219.9163 1229.9806 1243.8657 1252.4638 1255.2378 1268.7282 1276.4127 1295.6138 1300.2908 1301.5485 1325.2507 1338.2214 1349.6642 1358.5704 1361.6260 1379.2408 1387.3623 1395.1767 1444.8417 1455.1936 1457.7483 1473.4801 1476.6465 1481.3613 1658.0435 1701.1387 2945.4706 2962.3287 2971.4168 2979.8662 2982.9274 2987.4912 2996.6199 3007.1060 3024.9202 3027.4941 3037.4644 3052.5282 3085.9457 3098.3009 3105.7267 3508.7796 3629.8290 3633.4207 6.1850 4.7117 10.2026 4.6083 6.7912 7.7012 3.7439 1.8843 4.2150 3.7437 1.3690 2.1668 3.8563 4.2690 2.9410 3.8079 1.1918 3.2524 3.6016 3.4692 1.1069 3.9780 4.0959 5.0583 3.9953 3.6942 1.2664 4.8607 3.8301 5.6698 11.4116 3.7238 1.5667 1.8877 3.0887 3.6228 1.5369 2.0169 1.8437 4.1027 2.9159 1.6649 3.0403 2.5209 2.3589 2.8406 1.5981 1.7598 2.0236 2.1173 2.3339 1.4286 1.2768 1.7188 1.4087 1.4217 1.3346 1.4732 1.5871 1.8460 1.3619 1.3196 1.1560 1.3279 1.3472 1.2854 1.4228 1.5957 1.5154 1.7069 1.6945 1.2454 2.2332 1.0929 1.0798 1.0825 1.0488 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