Gaussian 09 GINC-KIMIK2065 CBGUSER 000016758 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:11,12,13,14,17,18,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:40O1O1NNNNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s12;s1s3s5;s2s4s6;s5s13;s6s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2096.inp" -scrdir="/scratch/" chk=000016758.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000016758 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 15 16 7 8 15 9 10 16 15 17 39 16 18 40 8 19 20 21 22 10 23 24 25 26 12 13 27 28 14 29 30 17 31 32 18 33 34 35 36 37 38 1.2306 1.2306 1.4334 1.4334 1.398 1.4335 1.4334 1.3979 1.3937 1.4441 1.0155 1.3938 1.4441 1.0156 1.4768 1.0803 1.08 1.0805 1.08 1.4768 1.08 1.0805 1.0803 1.08 1.5306 1.5331 1.0969 1.0971 1.5325 1.0962 1.0965 1.5259 1.0975 1.0969 1.5256 1.0965 1.0971 1.0953 1.0951 1.0951 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 10 15 15 17 16 16 18 3 3 8 8 19 3 3 7 7 21 4 4 10 10 23 4 4 9 9 25 12 12 12 13 13 27 11 11 11 14 14 29 11 11 11 17 17 31 12 12 12 18 18 33 1 1 3 2 2 4 5 5 5 13 13 35 6 6 6 14 14 37 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 15 16 16 17 39 39 18 40 40 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 3 5 5 4 6 6 13 35 36 35 36 36 14 37 38 37 38 38 122.1847 122.1842 122.1857 122.189 123.2114 118.222 118.5645 123.2113 118.2066 118.5814 115.6627 113.259 119.2281 119.129 116.8961 115.3262 113.2542 119.2682 119.1679 116.9927 113.2583 115.3231 119.1704 119.2621 116.9943 115.6592 113.2635 119.2324 119.1243 116.8956 113.4397 108.8809 109.1927 109.3877 108.9248 106.8023 111.1379 108.8825 109.6228 110.2434 109.6319 107.2365 114.8906 108.5553 109.0255 109.0569 108.3706 106.6304 112.5233 109.4613 109.3197 108.8516 109.45 107.085 124.9196 124.3977 110.6827 124.9238 124.391 110.6852 112.6429 109.0803 107.0872 109.7489 110.1843 107.9578 112.5946 107.2298 108.9383 110.4356 109.6108 107.8935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 15 7 7 8 8 16 16 16 16 9 9 10 10 17 17 39 39 15 15 15 39 39 39 18 18 40 40 16 16 16 40 40 40 19 19 20 20 23 23 24 24 13 13 13 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 7 8 8 15 15 15 15 9 9 10 10 16 16 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 20 21 22 1 5 1 5 23 24 25 26 2 6 2 6 1 3 1 3 13 35 36 13 35 36 2 4 2 4 14 37 38 14 37 38 21 22 21 22 25 26 25 26 14 29 30 14 29 30 14 29 30 17 31 32 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 38 -2.1497 136.683 1.9474 -136.635 30.0065 -150.0205 -44.9828 134.9902 -136.6302 1.9559 -2.1415 136.6915 -44.9871 134.9847 30.0009 -150.0273 0.0012 -179.9719 179.4753 -0.4978 89.9945 -32.1251 -148.717 -89.4779 148.4025 31.8107 -0.0095 -179.9815 179.6922 -0.2798 90.013 -148.3183 -31.7986 -89.6877 31.9811 148.5008 -0.4399 154.8814 -155.2933 0.028 154.8826 0.0319 -0.4341 -155.2849 179.7073 58.0856 -58.9425 57.6565 -63.9652 179.0068 -58.6094 179.7688 62.7408 177.5403 -60.0872 55.7033 -60.6914 61.6812 177.4716 55.7075 178.0801 -66.1295 -179.4726 59.3606 -57.6444 -58.6488 -179.8155 63.1795 59.1824 -61.9843 -178.9893 58.3094 -179.9492 -61.1985 -63.7922 57.9492 176.6998 -179.499 -57.7576 60.993 61.0117 -58.8188 -177.5587 -177.4737 62.6958 -56.0441 -60.7426 179.4269 60.687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9677 LenP2D= 30169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.16D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00128 0.00190 0.00330 0.00359 0.00409 0.00527 0.01083 0.01114 0.01363 0.01717 0.01774 0.02040 0.02729 0.02803 0.03211 0.03439 0.03474 0.03499 0.03580 0.03898 0.03956 0.03969 0.04159 0.04233 0.04266 0.04427 0.04753 0.04787 0.04812 0.04818 0.04836 0.05091 0.05414 0.05473 0.05651 0.05898 0.08332 0.08366 0.08469 0.08543 0.09721 0.09747 0.10810 0.11769 0.12208 0.12248 0.12311 0.12355 0.12423 0.12482 0.12527 0.12839 0.12971 0.15511 0.15759 0.15988 0.16005 0.17412 0.17777 0.19079 0.20836 0.21727 0.21889 0.21997 0.22020 0.22086 0.22356 0.23718 0.24999 0.25012 0.25728 0.27150 0.28990 0.29176 0.29492 0.29823 0.30026 0.30150 0.31332 0.33530 0.33974 0.34007 0.34017 0.34045 0.34057 0.34073 0.34089 0.34155 0.34205 0.34231 0.34365 0.34604 0.35567 0.35872 0.35940 0.35961 0.35993 0.35995 0.36037 0.36174 0.36426 0.36851 0.39035 0.39270 0.39984 0.44179 0.45058 0.45109 0.45967 0.46680 0.49586 0.77675 0.90840 RFO step: Lambda=-8.65244107D-08. 1 2 3 0.00153221 0.00000120 0.00000000 0.00000044 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 2.39392 2.39394 2.89717 2.87908 2.78532 2.87902 2.89731 2.78530 2.59403 2.78024 1.93001 2.59401 2.78027 1.93000 2.84955 2.07136 2.06670 2.07061 2.06665 2.84955 2.06665 2.07061 2.07136 2.06670 2.92064 2.91950 2.09641 2.09948 2.91951 2.09641 2.09948 2.92453 2.09246 2.09648 2.92456 2.09648 2.09245 2.08631 2.09278 2.09274 2.08632 1.97885 1.98496 1.98488 1.97896 2.14146 2.02537 2.11483 2.14123 2.02549 2.11490 2.03348 1.98884 2.03728 2.10512 2.03391 2.02933 1.98306 2.03878 2.09886 2.03839 1.98304 2.02924 2.09884 2.03879 2.03842 2.03355 1.98881 2.03734 2.10513 2.03386 1.97035 1.89997 1.90570 1.91299 1.91004 1.86160 1.97036 1.90003 1.90569 1.91297 1.91001 1.86158 1.98811 1.91979 1.90875 1.89668 1.88262 1.86350 1.98816 1.90877 1.91980 1.88266 1.89660 1.86346 2.18810 2.18361 1.91147 2.18813 2.18351 1.91155 1.98118 1.86539 1.89266 1.91299 1.91968 1.88919 1.98111 1.89260 1.86554 1.91978 1.91284 1.88922 0.04240 2.48868 -0.06026 -2.50133 0.76107 -2.38025 -0.37541 2.76646 -2.50115 -0.06017 0.04259 2.48881 -0.37465 2.76893 0.76181 -2.37779 0.01215 -3.12971 3.09518 -0.04669 1.67201 -0.43914 -2.47224 -1.40809 2.76396 0.73085 0.01343 -3.13015 3.09553 -0.04805 1.66773 -2.47647 -0.44328 -1.41138 0.72760 2.76079 -0.00172 2.64391 -2.64660 -0.00097 2.64385 -0.00106 -0.00184 -2.64675 3.13653 1.00810 -1.01796 1.00812 -1.12031 3.13682 -1.01793 3.13682 1.11076 3.10286 -1.04621 0.99510 -1.05927 1.07485 3.11616 0.97657 3.11069 -1.13119 3.10425 0.99639 -1.04489 -1.05780 3.11752 1.07624 0.97799 -1.12987 3.11204 1.10682 -3.09221 -1.01712 -1.03995 1.04421 3.11930 -3.05407 -0.96990 1.10518 1.10781 -1.01607 -3.09117 -3.05299 1.10631 -0.96878 -1.03895 3.12036 1.04526 0.00004 0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00003 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00007 0.00000 -0.00004 -0.00007 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 -0.00002 -0.00006 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00001 -0.00001 -0.00009 0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00007 -0.00005 0.00000 -0.00012 0.00007 0.00001 -0.00014 0.00008 0.00003 -0.00006 0.00008 -0.00013 0.00012 -0.00001 -0.00016 0.00005 -0.00013 0.00017 0.00003 0.00006 -0.00017 0.00018 -0.00013 0.00002 -0.00006 0.00007 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0.00109 0.00119 0.00119 0.00101 0.00111 0.00110 0.00109 0.00119 0.00118 0.00128 0.00137 0.00138 0.00128 0.00138 0.00138 0.00117 0.00126 0.00127 0.00003 0.00003 0.00011 -0.00001 0.00005 -0.00002 0.00009 0.00003 0.00000 0.00006 0.00000 0.00000 0.00006 -0.00001 -0.00003 -0.00002 -0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00002 -0.00002 -0.00004 0.00001 -0.00006 0.00000 -0.00001 -0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00006 0.00008 0.00008 -0.00010 0.00012 -0.00005 -0.00007 0.00009 -0.00004 -0.00006 -0.00018 0.00004 -0.00011 0.00009 0.00009 -0.00011 -0.00001 -0.00005 0.00003 0.00006 0.00000 -0.00010 0.00002 -0.00006 0.00006 -0.00016 0.00007 -0.00014 0.00008 0.00009 0.00006 -0.00003 -0.00001 -0.00004 0.00004 -0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00005 -0.00003 0.00001 0.00000 0.00007 -0.00007 0.00002 -0.00003 0.00000 0.00007 0.00001 0.00003 -0.00009 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00016 -0.00003 0.00005 0.00005 -0.00002 -0.00015 0.00010 0.00006 -0.00002 0.00004 -0.00017 -0.00020 -0.00013 -0.00007 0.00091 0.00115 0.00094 0.00118 -0.00013 -0.00016 -0.00024 -0.00021 0.00129 0.00092 0.00125 0.00089 0.00005 -0.00019 -0.00011 -0.00036 -0.00119 -0.00121 -0.00124 -0.00101 -0.00104 -0.00107 -0.00032 0.00005 -0.00043 -0.00007 -0.00115 -0.00120 -0.00117 -0.00103 -0.00108 -0.00105 0.00008 0.00018 -0.00010 0.00000 0.00013 0.00002 0.00006 -0.00005 -0.00057 -0.00054 -0.00050 -0.00055 -0.00052 -0.00047 -0.00048 -0.00045 -0.00041 0.00058 0.00050 0.00050 0.00057 0.00048 0.00048 0.00052 0.00044 0.00044 0.00056 0.00047 0.00045 0.00053 0.00043 0.00042 0.00052 0.00042 0.00041 -0.00028 -0.00018 -0.00011 -0.00023 -0.00013 -0.00006 -0.00017 -0.00007 0.00000 -0.00005 0.00012 0.00005 0.00007 0.00024 0.00017 0.00001 0.00018 0.00011 0.00003 0.00003 0.00009 -0.00002 -0.00002 -0.00002 0.00005 -0.00003 -0.00002 0.00007 -0.00001 -0.00002 0.00007 -0.00001 -0.00009 -0.00003 -0.00005 0.00002 -0.00004 -0.00009 -0.00004 0.00002 -0.00002 -0.00005 0.00001 -0.00012 0.00001 -0.00002 -0.00015 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 -0.00005 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00000 0.00003 -0.00010 -0.00001 0.00002 -0.00006 -0.00004 0.00004 -0.00003 -0.00024 0.00012 -0.00024 0.00021 0.00008 -0.00027 0.00004 -0.00018 0.00019 0.00009 0.00007 -0.00027 0.00020 -0.00019 0.00008 -0.00022 0.00014 -0.00025 0.00020 0.00008 0.00011 0.00001 -0.00009 0.00004 0.00000 -0.00008 0.00008 -0.00001 -0.00009 0.00008 0.00001 -0.00008 -0.00002 0.00009 0.00010 -0.00008 -0.00001 -0.00008 -0.00005 0.00012 0.00012 -0.00001 -0.00010 -0.00010 -0.00001 -0.00005 0.00006 -0.00001 -0.00006 0.00008 0.00005 0.00014 -0.00023 0.00000 -0.00001 0.00006 0.00006 -0.00023 0.00012 -0.00002 0.00001 0.00006 -0.00020 -0.00021 0.00000 0.00015 0.00111 0.00177 0.00118 0.00184 0.00007 -0.00006 -0.00028 -0.00025 0.00188 0.00134 0.00182 0.00127 0.00048 -0.00018 -0.00036 -0.00102 -0.00217 -0.00229 -0.00232 -0.00129 -0.00141 -0.00144 -0.00024 0.00030 -0.00087 -0.00033 -0.00201 -0.00216 -0.00214 -0.00135 -0.00150 -0.00148 -0.00004 0.00020 -0.00018 0.00006 0.00015 0.00007 -0.00007 -0.00015 -0.00048 -0.00063 -0.00048 -0.00061 -0.00076 -0.00061 -0.00048 -0.00063 -0.00048 0.00008 0.00002 0.00003 0.00020 0.00014 0.00015 0.00013 0.00007 0.00008 0.00004 -0.00001 -0.00003 0.00014 0.00010 0.00007 0.00010 0.00005 0.00003 0.00081 0.00101 0.00108 0.00077 0.00098 0.00105 0.00091 0.00112 0.00119 0.00123 0.00149 0.00143 0.00135 0.00161 0.00155 0.00118 0.00144 0.00138 2.39395 2.39396 2.89727 2.87906 2.78530 2.87900 2.89736 2.78526 2.59401 2.78031 1.93000 2.59399 2.78034 1.92999 2.84946 2.07133 2.06665 2.07063 2.06661 2.84946 2.06661 2.07063 2.07134 2.06665 2.92065 2.91939 2.09641 2.09947 2.91936 2.09642 2.09946 2.92448 2.09245 2.09645 2.92451 2.09646 2.09244 2.08626 2.09278 2.09274 2.08628 1.97880 1.98496 1.98491 1.97886 2.14146 2.02540 2.11477 2.14119 2.02553 2.11487 2.03324 1.98896 2.03704 2.10533 2.03399 2.02905 1.98309 2.03860 2.09905 2.03848 1.98311 2.02897 2.09905 2.03860 2.03850 2.03332 1.98895 2.03709 2.10534 2.03393 1.97046 1.89998 1.90561 1.91303 1.91004 1.86152 1.97045 1.90002 1.90560 1.91305 1.91002 1.86150 1.98810 1.91987 1.90884 1.89660 1.88261 1.86342 1.98811 1.90889 1.91992 1.88266 1.89650 1.86336 2.18809 2.18356 1.91153 2.18812 2.18345 1.91162 1.98123 1.86552 1.89242 1.91299 1.91967 1.88925 1.98118 1.89237 1.86566 1.91976 1.91285 1.88928 0.04220 2.48846 -0.06027 -2.50118 0.76217 -2.37848 -0.37423 2.76830 -2.50108 -0.06022 0.04231 2.48856 -0.37277 2.77027 0.76363 -2.37652 0.01263 -3.12989 3.09482 -0.04771 1.66984 -0.44143 -2.47456 -1.40937 2.76255 0.72941 0.01319 -3.12984 3.09466 -0.04838 1.66573 -2.47863 -0.44542 -1.41273 0.72610 2.75931 -0.00176 2.64411 -2.64678 -0.00091 2.64400 -0.00099 -0.00191 -2.64690 3.13605 1.00746 -1.01845 1.00751 -1.12107 3.13620 -1.01841 3.13619 1.11028 3.10294 -1.04619 0.99513 -1.05907 1.07499 3.11631 0.97670 3.11076 -1.13111 3.10429 0.99639 -1.04492 -1.05766 3.11762 1.07632 0.97809 -1.12981 3.11207 1.10763 -3.09119 -1.01603 -1.03918 1.04518 3.12034 -3.05315 -0.96879 1.10637 1.10904 -1.01458 -3.08974 -3.05164 1.10793 -0.96723 -1.03777 3.12180 1.04664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000013 0.005583 0.001532 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.879666e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 14 14 14 17 17 18 18 15 16 7 8 15 9 10 16 15 17 39 16 18 40 8 19 20 21 22 10 23 24 25 26 12 13 27 28 14 29 30 17 31 32 18 33 34 35 36 37 38 1.2668 1.2668 1.5331 1.5235 1.4739 1.5235 1.5332 1.4739 1.3727 1.4712 1.0213 1.3727 1.4713 1.0213 1.5079 1.0961 1.0937 1.0957 1.0936 1.5079 1.0936 1.0957 1.0961 1.0937 1.5455 1.5449 1.1094 1.111 1.5449 1.1094 1.111 1.5476 1.1073 1.1094 1.5476 1.1094 1.1073 1.104 1.1075 1.1074 1.104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 9 10 15 15 17 16 16 18 3 3 8 8 19 3 3 7 7 21 4 4 10 10 23 4 4 9 9 25 12 12 12 13 13 27 11 11 11 14 14 29 11 11 11 17 17 31 12 12 12 18 18 33 1 1 3 2 2 4 5 5 5 13 13 35 6 6 6 14 14 37 3 3 4 4 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 15 16 16 17 39 39 18 40 40 19 20 19 20 20 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 17 31 32 31 32 32 18 33 34 33 34 34 3 5 5 4 6 6 13 35 36 35 36 36 14 37 38 37 38 38 113.3797 113.7298 113.7254 113.3862 122.6968 116.0454 121.171 122.6836 116.0519 121.1749 116.5099 113.9524 116.7274 120.6144 116.5344 116.2718 113.6208 116.8134 120.2556 116.7913 113.6201 116.2668 120.2549 116.814 116.7928 116.5137 113.9507 116.7311 120.6152 116.5313 112.8928 108.8603 109.1887 109.6063 109.4371 106.6617 112.8936 108.8636 109.188 109.6053 109.4357 106.6607 113.9104 109.9956 109.3631 108.6717 107.8664 106.7708 113.9129 109.3645 109.9962 107.8687 108.667 106.7685 125.3688 125.1118 109.5194 125.3706 125.1057 109.5236 113.5133 106.8788 108.4411 109.6065 109.9896 108.2425 113.5093 108.4378 106.8878 109.9954 109.5976 108.2443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 15 7 7 8 8 16 16 16 16 9 9 10 10 17 17 39 39 15 15 15 39 39 39 18 18 40 40 16 16 16 40 40 40 19 19 20 20 23 23 24 24 13 13 13 27 27 27 28 28 28 12 12 12 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 7 8 8 15 15 15 15 9 9 10 10 16 16 16 16 15 15 15 15 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 20 21 22 1 5 1 5 23 24 25 26 2 6 2 6 1 3 1 3 13 35 36 13 35 36 2 4 2 4 14 37 38 14 37 38 21 22 21 22 25 26 25 26 14 29 30 14 29 30 14 29 30 17 31 32 17 31 32 17 31 32 18 33 34 18 33 34 18 33 34 5 35 36 5 35 36 5 35 36 6 37 38 6 37 38 6 37 2.4295 142.5907 -3.4529 -143.3155 43.6059 -136.3784 -21.5091 158.5066 -143.3054 -3.4474 2.4399 142.5986 -21.4659 158.6481 43.6487 -136.2373 0.6963 -179.3194 177.3407 -2.675 95.7988 -25.1606 -141.649 -80.6774 158.3631 41.8747 0.7695 -179.3441 177.3606 -2.7531 95.5541 -141.8915 -25.398 -80.8662 41.6882 158.1817 -0.0985 151.4849 -151.6389 -0.0554 151.4817 -0.0607 -0.1052 -151.6476 179.7099 57.7596 -58.325 57.7613 -64.189 179.7264 -58.3231 179.7266 63.642 177.7807 -59.9436 57.0149 -60.6915 61.5843 178.5427 55.9536 178.2293 -64.8122 177.8605 57.0891 -59.8676 -60.6076 178.621 61.6642 56.0349 -64.7365 178.3067 63.416 -177.1703 -58.2765 -59.585 59.8287 178.7225 -174.9851 -55.5714 63.3224 63.4728 -58.2168 -177.1109 -174.9233 63.3871 -55.507 -59.5272 178.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15399999999988 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13244 0.85926 0.97044 0.83356 1.07691 1.26291 1.07067 0.39035 0.42195 0.22003 1.13244 0.85926 0.97046 0.83355 1.07781 1.26138 1.07129 0.39037 0.42136 0.22034 1.15935 0.83069 0.85008 0.72361 0.95961 0.92784 1.17779 0.16034 0.01017 0.36931 1.15935 0.83069 0.85002 0.72384 0.95956 0.92889 1.17684 0.15966 0.01201 0.36795 1.15915 0.83118 0.82830 0.67834 1.15051 0.97926 0.98799 0.44874 0.11636 0.15249 1.15915 0.83118 0.82836 0.67812 1.14947 0.98018 0.98796 0.44841 0.11810 0.15228 1.17419 0.81426 0.75440 0.57980 0.85871 0.83516 0.99920 0.07540 0.10533 0.24227 1.17420 0.81424 0.75492 0.58177 0.89951 0.79463 0.99644 0.10082 0.08286 0.24961 1.17420 0.81424 0.75491 0.58190 0.89976 0.79418 0.99658 0.10107 0.08236 0.24981 1.17419 0.81426 0.75441 0.57985 0.85799 0.83574 0.99938 0.07517 0.10533 0.24259 1.17426 0.81421 0.72515 0.60179 0.86722 0.92400 0.88415 0.05356 0.20042 0.13629 1.17426 0.81421 0.72529 0.60172 0.86800 0.92383 0.88444 0.05794 0.20279 0.13399 1.17426 0.81420 0.72664 0.59901 0.85832 0.93160 0.88851 0.02867 0.21225 0.13740 1.17426 0.81420 0.72703 0.59933 0.85922 0.93258 0.88619 0.02989 0.21585 0.13066 1.17446 0.81440 0.79794 0.15380 0.78141 0.86248 0.87064 0.15458 0.10856 0.12530 1.17446 0.81440 0.79795 0.15363 0.78181 0.86206 0.87070 0.15445 0.10857 0.12529 1.17425 0.81425 0.73233 0.62021 0.91400 0.83575 0.91442 0.11169 0.11900 0.19217 1.17425 0.81424 0.73209 0.61958 0.91493 0.83682 0.91300 0.11137 0.11946 0.19310 0.51611 0.21671 0.52183 0.23120 0.51761 0.22120 0.52213 0.23075 0.52209 0.23076 0.51761 0.22120 0.51612 0.21666 0.52185 0.23113 0.51853 0.26765 0.51941 0.29416 0.51872 0.26821 0.51934 0.28980 0.51630 0.25486 0.51795 0.27934 0.51800 0.27687 0.51611 0.25341 0.51419 0.23091 0.52023 0.26586 0.52014 0.26562 0.51453 0.23040 0.49360 0.18007 0.49362 0.18022 -0.0075 -1.5792 -0.0124 1.5792 -116.8180 -94.6244 -115.7755 -0.0136 -19.2441 0.0806 -7.7454 14.4482 -6.7029 -0.0136 -19.2441 0.0806 0.1317 5.4230 -0.1276 0.1557 14.7538 0.3394 -0.0358 -2.9458 -0.1695 -16.9630 -8659.3127 -2194.1332 -570.6460 -1.4223 -332.3625 0.6153 0.1548 -64.4171 1.0239 -1668.8847 -1692.7390 -431.3312 0.3322 -24.5890 -0.0240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:11,12,13,14,17,18,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:40O1O1NNNNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s12;s1s3s5;s2s4s6;s5s13;s6s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.625850 0.000000 2.436977 9.193292 0.000000 9.199122 2.436993 9.224824 0.000000 2.342970 8.387264 2.325686 8.521175 0.000000 8.394190 2.342901 8.523196 2.325727 7.313643 0.000000 2.978201 10.663988 1.533119 10.616224 3.570266 10.017289 0.000000 2.878485 9.694638 1.523544 9.461494 3.668493 9.115021 1.507917 0.000000 9.699392 2.878259 9.460418 1.523510 9.112047 3.668887 10.774520 9.522317 0.000000 10.669932 2.978654 10.615727 1.533192 10.014917 3.569559 11.980277 10.775261 1.507915 0.000000 4.806918 5.923711 5.015752 6.265112 3.119466 4.553549 6.482395 6.124840 7.189371 7.755388 0.000000 5.929346 4.803556 6.267002 5.015531 4.553677 3.120007 7.757595 7.191908 6.124465 6.481879 1.545534 0.000000 3.697047 7.149951 4.589743 7.066492 2.525148 5.541484 5.904661 5.630139 8.004573 8.596062 1.544933 2.575500 0.000000 7.154977 3.693317 7.067717 4.588756 5.541302 2.525118 8.597284 8.006484 5.629168 5.902924 2.575516 1.544939 3.956187 0.000000 1.266809 9.022676 1.473927 8.895621 1.372701 7.994731 2.513229 2.510180 9.349212 10.363224 4.201339 5.475346 3.418997 6.522342 0.000000 9.025850 1.266816 8.893210 1.473916 7.990678 1.372689 10.361030 9.347829 2.510079 2.513374 5.471851 4.199541 6.519395 3.416756 8.566268 0.000000 2.903146 8.383298 3.738696 8.435167 1.471240 6.971932 4.875519 4.963756 9.249791 9.962050 2.592295 3.968163 1.547594 5.167544 2.496152 7.865560 0.000000 8.389126 2.902767 8.436724 3.738669 6.971831 1.471258 9.963733 9.252193 4.964026 4.874678 3.968238 2.592348 5.167599 1.547608 7.868946 2.496000 6.521868 0.000000 2.695023 11.347387 2.247685 11.175546 3.770609 10.507837 1.096115 2.227556 11.425474 12.577476 6.804476 8.101649 5.999586 9.084325 2.634123 10.954245 4.860676 10.443954 0.000000 4.018525 11.122229 2.215383 11.255929 4.229801 10.649928 1.093650 2.269263 11.342135 12.585352 7.101711 8.419188 6.678771 9.126052 3.397249 10.930625 5.593408 10.531648 1.862418 0.000000 2.508997 9.801957 2.235983 9.300890 3.922183 9.045624 2.228237 1.095720 9.405570 10.620474 6.230697 7.184734 5.544350 8.140359 2.628327 9.323393 5.004982 9.296294 2.495156 3.164052 0.000000 3.891852 9.459200 2.202819 9.300056 4.374200 9.137600 2.265313 1.093622 9.195585 10.527832 6.529372 7.498991 6.255855 8.141594 3.394186 9.211447 5.728126 9.339094 3.160441 2.615900 1.864635 0.000000 9.465132 3.891496 9.300439 2.202781 9.135768 4.374935 10.528723 9.197034 1.093624 2.265304 7.497308 6.529809 8.140473 6.255716 9.214076 3.394055 9.337597 5.728814 11.153393 11.133216 8.995252 8.853402 0.000000 9.804351 2.508470 9.297554 2.235892 9.040802 3.922692 10.617154 9.403232 1.095717 2.228239 7.180925 6.229439 8.137036 5.542845 9.322601 2.628097 9.292270 5.005335 11.348641 11.090985 9.410335 8.991582 1.864649 0.000000 11.352088 2.695885 11.173609 2.247796 10.504333 3.769508 12.575833 11.424809 2.227598 1.096117 8.098624 6.803191 9.082338 5.997001 10.955166 2.634405 10.441358 4.859307 13.212827 13.124760 11.350675 11.151120 3.160461 2.495226 0.000000 11.129912 4.019019 11.256952 2.215429 10.648839 4.228866 12.587149 11.344487 2.269270 1.093651 8.417852 7.101784 9.125891 6.677333 10.934337 3.397387 10.531150 5.592361 13.128366 13.248930 11.095991 11.133797 2.615901 3.164081 1.862389 0.000000 4.598033 5.691074 4.323913 6.150898 2.810606 4.704539 5.841830 5.402721 6.865246 7.615501 1.109370 2.174370 2.183515 2.794544 3.796049 5.375971 2.849633 4.253799 6.316769 6.386413 5.631379 5.677261 7.136571 6.735489 7.960261 8.351934 0.000000 5.413547 6.381343 5.484963 7.026931 3.443506 5.119839 6.903153 6.750969 7.980164 8.469202 1.110999 2.179848 2.182542 2.804793 4.711687 6.069789 2.810830 4.240851 7.210301 7.417256 6.966113 7.171482 8.383167 7.895973 8.699651 9.176106 1.780953 0.000000 5.698677 4.594888 6.154751 4.323498 4.705770 2.810512 7.619835 6.869848 5.402614 5.841320 2.174414 1.109371 2.794566 2.183509 5.381285 3.793988 4.254181 2.849017 7.965399 8.355438 6.741363 7.140258 5.678025 5.630616 6.315577 6.386370 2.522864 3.091293 0.000000 6.386866 5.412348 7.028536 5.486870 5.119591 3.445437 8.471286 7.982680 6.752564 6.904918 2.179836 1.110995 2.804777 2.182526 6.072917 4.712036 4.240355 2.811487 8.702631 9.177264 7.899904 8.384861 7.173748 6.966701 7.211311 7.419700 3.091252 2.530575 1.780939 0.000000 3.297052 7.025057 4.411541 6.611497 2.771806 5.395406 5.697619 5.189698 7.479811 8.141327 2.186966 2.828507 1.107283 4.263282 3.244934 6.283349 2.172174 5.322109 5.790399 6.572383 4.936194 5.798715 7.486421 7.698112 8.740038 8.600087 2.531938 3.101405 2.592484 3.160958 0.000000 4.391866 7.561349 5.586812 7.391045 3.449395 5.717195 6.817965 6.608127 8.477697 8.901998 2.180402 2.796463 1.109409 4.241176 4.313473 6.846799 2.163176 5.272411 6.792502 7.616840 6.438899 7.291068 8.646999 8.699484 9.376355 9.356444 3.097714 2.543509 3.107084 2.566958 1.779263 0.000000 7.565539 4.388151 7.391714 5.585806 5.717060 3.449363 8.902496 8.478976 6.606956 6.816019 2.797083 2.180423 4.241590 1.109408 6.849146 4.311416 5.272670 2.163217 9.377541 9.355871 8.702105 8.647580 7.290738 6.437122 6.789597 7.615201 3.108035 2.567621 3.097734 2.542995 4.792601 4.439940 0.000000 7.029675 3.291145 6.612453 4.409322 5.394928 2.771238 8.142115 7.481407 5.187510 5.694493 2.827932 2.186974 4.262900 1.107276 6.286025 3.241130 5.321767 2.172121 8.741511 8.599792 7.701097 7.487280 5.797612 4.933370 5.786275 6.569652 2.591804 3.160027 2.532463 3.101407 4.460566 4.791894 1.779229 0.000000 2.509043 9.243447 3.997927 9.074531 2.080059 7.698230 4.880749 5.051596 9.906322 10.606976 3.533218 4.753146 2.181876 6.078515 2.580508 8.628490 1.104028 7.342791 4.625326 5.698069 4.918519 5.952708 9.907960 10.033894 11.157876 11.094166 3.857543 3.805921 4.910122 4.883027 2.499981 2.460752 6.235051 6.290011 0.000000 3.832715 8.726856 4.373961 9.023259 2.102812 7.361103 5.444497 5.739351 9.888117 10.535254 2.836647 4.263114 2.189358 5.298374 3.303193 8.302898 1.107454 6.699308 5.430744 6.014290 5.910462 6.473982 10.073038 9.869948 10.923386 11.151789 3.197052 2.601486 4.793912 4.430595 3.093205 2.519627 5.168755 5.523797 1.791875 0.000000 8.732415 3.833789 9.024699 4.374389 7.361012 2.102767 10.536941 9.890314 5.739980 5.444483 4.263418 2.836332 5.298392 2.189427 8.306070 3.304000 6.699317 1.107432 10.926013 11.152401 9.873658 10.074320 6.474711 5.911263 5.430601 6.013940 4.793791 4.431855 3.195400 2.601783 5.523887 5.168446 2.520187 3.093206 7.438428 6.810829 0.000000 9.248976 2.510155 9.075894 3.998242 7.697975 2.080196 10.608269 9.908646 5.052431 4.879835 4.753087 3.533167 6.078453 2.181779 8.631644 2.581272 7.342639 1.104034 11.159985 11.094164 10.037903 9.909509 5.953946 4.919812 4.623715 5.696668 4.909875 4.883104 3.857295 3.806055 6.290362 6.234584 2.460252 2.500186 8.229547 7.438240 1.791882 0.000000 3.212009 8.080511 2.361789 8.481529 1.021317 7.251955 3.689914 3.820943 8.997154 9.936387 3.133653 4.597906 3.037424 5.324363 2.039253 7.834923 2.182455 6.820316 4.121672 4.122814 4.313213 4.325345 9.094311 8.805759 10.343787 10.655004 2.578396 3.299587 4.859668 5.286544 3.402253 4.012587 5.407832 5.042565 2.996738 2.454293 7.305679 7.424820 0.000000 8.090434 3.212016 8.486483 2.362009 7.254571 1.021310 9.941959 9.003055 3.821637 3.689256 4.599938 3.136120 5.326779 3.038750 7.841849 2.039307 6.822756 2.182506 10.350590 10.659364 8.813471 9.098921 4.326498 4.314019 4.120573 4.121810 4.860585 5.288886 2.580192 3.303335 5.045322 5.409985 4.013758 3.403267 7.427385 7.307913 2.453485 2.996510 7.334356 0.000000 0.5751713 0.1177535 0.1041802 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= 213 213 213 213 213 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 9371 LenP2D= 29011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.11D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -838.309963509008 -838.239236515305 0.070726993702 -838.574661830983 -0.335425315678 -838.598482488299 -0.023820657317 -838.734687737964 -0.136205249664 -838.739462002032 -0.004774264068 -838.739932388085 -0.000470386054 -838.739965745257 -0.000033357171 -838.739697041397 0.000268703860 -838.739695493563 0.000001547834 -838.739697661897 -0.000002168334 -838.739697679460 -0.000000017563 -838.739697712135 -0.000000032675 -838.739697713800 -0.000000001665 -838.739697713878 -0.000000000078 -838.739697713837 0.000000000041 -838.739697713888 -0.000000000051 -838.739697714 17 8.362659129807e+02 -4.520568051634e+03 1.563652323311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.96417229e-03 -6.21288626e-01 -4.88044793e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007362558 0.006151487 0.053081501 -0.007388254 0.006392534 -0.053099047 -0.009387420 -0.047407416 -0.044844318 0.009757862 -0.047504474 0.044671756 0.009486020 0.017113914 0.000221744 -0.009405610 0.016625142 0.000211155 0.036626664 0.011224935 0.005285694 -0.028137991 0.028681422 0.001272643 0.027935446 0.028897951 -0.001144457 -0.036674862 0.010945368 -0.005222257 0.004166217 -0.001428588 0.002742273 0.004406267 -0.000000016 -0.005840729 -0.007510731 0.000388382 0.003905576 0.002938705 -0.000493800 0.003264400 -0.016417659 -0.035424258 -0.029436312 0.016648858 -0.035492867 0.029192576 -0.001652810 -0.004836184 0.002855990 -0.001147590 -0.004260095 -0.007164139 0.005738708 0.006316432 0.009742339 0.009111446 0.004214004 -0.005903435 -0.002406729 0.009480314 0.009458811 -0.005946503 0.008932449 -0.006091361 0.005864257 0.008926352 0.006084446 0.002335312 0.009543734 -0.009405997 -0.005801649 0.006324692 -0.009726056 -0.009158093 0.004109500 0.005968947 0.001169708 0.006059750 -0.004418057 0.001014608 -0.006683750 -0.006328919 -0.002305284 0.005862725 0.004629214 -0.001422208 -0.007065122 0.005226970 0.000518115 0.005005058 0.004961621 -0.001303649 -0.006294354 0.005044296 0.001623888 -0.005829726 -0.004955429 -0.000287094 0.005048193 -0.004105491 0.003615394 0.000859094 0.004747229 0.001197289 -0.008327947 -0.002445577 -0.000669688 -0.008174653 0.002216407 -0.004389665 0.000851381 -0.004569943 0.002384296 0.005628312 -0.004255722 -0.002488131 0.005640121 0.004171657 0.053099047 0.015455960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -838.774080325619 -838.774240032506 -0.000159706886 -838.774239723648 0.000000308858 -838.774149892851 0.000089830797 -838.774144136760 0.000005756091 -838.774150522784 -0.000006386023 -838.774150679440 -0.000000156656 -838.774150709759 -0.000000030318 -838.774150710163 -0.000000000405 -838.774150710239 -0.000000000076 -838.774150710225 0.000000000014 -838.774150710 11 8.347450999744e+02 -4.443128655197e+03 1.526018837967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.735417 -18.735397 -14.027091 -14.027069 -14.012094 -14.012074 -10.017373 -10.017360 -9.935684 -9.935656 -9.932737 -9.932692 -9.928753 -9.928752 -9.898347 -9.898313 -9.898259 -9.898214 -0.958995 -0.958977 -0.872604 -0.872591 -0.847808 -0.847666 -0.735128 -0.705612 -0.671720 -0.640697 -0.615783 -0.581509 -0.557348 -0.557219 -0.544575 -0.537770 -0.521821 -0.513136 -0.480204 -0.479767 -0.448587 -0.444549 -0.427075 -0.417826 -0.406868 -0.400804 -0.394941 -0.383089 -0.380540 -0.366086 -0.363773 -0.351243 -0.349483 -0.348332 -0.334071 -0.333735 -0.313280 -0.311929 -0.308390 -0.302436 -0.299664 -0.287937 -0.286597 -0.283116 -0.276769 -0.235058 -0.235022 -0.217833 -0.216230 -0.195426 -0.195380 -0.023532 -0.023168 0.050962 0.055275 0.067795 0.067826 0.070808 0.079471 0.086420 0.088126 0.094758 0.105133 0.105720 0.107988 0.109261 0.112221 0.129891 0.130781 0.134460 0.137975 0.144646 0.155652 0.157357 0.159088 0.169295 0.172063 0.178081 0.184427 0.200775 0.204995 0.212940 0.215829 0.216177 0.219223 0.226250 0.230405 0.235537 0.240435 0.244691 0.259847 0.264476 0.265582 0.268398 0.269593 0.273281 0.282512 0.293174 0.302328 0.307209 0.308900 0.312964 0.318370 0.326000 0.327840 0.337299 0.341556 0.347446 0.353497 0.355363 0.370269 0.374622 0.379748 0.391200 0.391679 0.398070 0.420708 0.423031 0.430676 0.439694 0.444177 0.463433 0.470017 0.478101 0.495555 0.505958 0.512039 0.516993 0.520931 0.539325 0.582127 0.591023 0.602282 0.605813 0.626256 0.630161 0.654807 0.673558 0.711867 0.721031 0.739139 0.748528 0.783720 0.784522 0.800067 0.813555 0.822699 0.834880 0.854054 0.873790 0.877610 0.885014 0.904789 0.911840 0.916995 0.928427 0.965337 0.981826 0.994981 0.999898 1.014281 1.032209 1.043930 1.051770 1.080959 1.086587 1.108494 1.108730 1.116599 1.118445 1.143032 1.166095 1.168640 1.199090 1.218996 1.227490 1.230020 1.245997 1.250923 1.261724 1.323645 1.418146 1.420651 1.453795 1.477611 1.492544 1.683232 1.688642 22.367438 22.370946 22.475750 22.489678 22.491679 22.551932 22.590768 22.590915 22.592894 22.636918 22.663488 22.676711 31.467111 31.467499 31.528649 31.529153 41.552203 41.552995 29.117731 29.117732 22.045548 22.045548 22.047530 22.047530 15.959383 15.959387 15.958768 15.958803 15.957286 15.957284 15.957031 15.957032 15.959764 15.957681 15.957148 15.957148 2.336320 2.336340 1.982324 1.982377 2.030078 2.033780 1.380873 1.487301 1.574291 1.689728 1.703156 1.612792 1.374025 1.371453 1.542303 1.400723 1.530783 1.411000 1.292002 1.282225 1.049972 1.147386 1.051386 1.219596 1.177185 1.252417 1.312939 1.439082 1.483384 1.869071 2.022234 1.340538 1.472933 1.227129 1.121866 1.136536 1.238116 1.395959 1.529755 1.248457 1.394656 1.368042 1.043273 1.723716 1.670204 2.057367 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1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13252 0.85921 0.97218 0.85233 1.09679 1.24620 1.03847 0.40181 0.43590 0.23955 1.13252 0.85921 0.97218 0.85234 1.09714 1.24535 1.03897 0.40212 0.43557 0.23954 1.15987 0.83020 0.87666 0.85646 0.93040 0.87073 1.08991 0.20458 0.07787 0.35077 1.15987 0.83020 0.87664 0.85648 0.92979 0.87138 1.08988 0.20374 0.07900 0.35045 1.15916 0.83118 0.82765 0.68851 1.12112 0.99530 0.99698 0.40355 0.14267 0.17456 1.15916 0.83118 0.82765 0.68849 1.12124 0.99564 0.99651 0.40362 0.14338 0.17375 1.17434 0.81426 0.75189 0.61028 0.80349 0.85947 0.96676 0.07564 0.15153 0.21290 1.17432 0.81428 0.75178 0.60823 0.87128 0.80131 0.96376 0.10974 0.10316 0.21025 1.17432 0.81428 0.75178 0.60822 0.87102 0.80070 0.96466 0.10977 0.10225 0.21104 1.17434 0.81426 0.75189 0.61032 0.80307 0.85929 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0.18050 0.48934 0.18053 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274949 -0.274936 -0.247457 -0.247430 -0.340664 -0.340610 -0.420552 -0.408107 -0.408040 -0.420617 -0.371438 -0.371398 -0.360567 -0.360737 0.208822 0.208812 -0.407494 -0.407522 0.258759 0.243076 0.267447 0.242776 0.242768 0.267468 0.258717 0.243088 0.205937 0.184691 0.205949 0.184667 0.226082 0.198065 0.198105 0.226222 0.252688 0.212728 0.212703 0.252645 0.330165 0.330138 0.00000 -3.28083029e-03 -6.68463010e-01 -1.43208334e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0083 -1.6991 -0.0036 1.6991 -113.9762 -93.9924 -116.5268 0.0529 -20.3624 0.0400 -5.8111 14.1728 -8.3617 0.0529 -20.3624 0.0400 -0.6859 21.3326 -0.2646 0.1497 33.0761 -0.0817 -0.0725 -3.2984 0.0008 -12.0482 -10213.9500 -1981.1000 -544.9726 -5.3750 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AuxInfo=1/0/N:11,12,13,14,17,18,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:40O1O1NNNNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s12;s1s3s5;s2s4s6;s5s13;s6s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000016758 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:11,12,13,14,17,18,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:40O1O1NNNNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s12;s1s3s5;s2s4s6;s5s13;s6s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28900.inp" -scrdir="/scratch/" chk=000016758-Freq.chk nprocshared=8 mem=21GB #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 000016758 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000112 0.000026 0.024301 0.007307 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.179571e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1243.5906034835 224 520 224 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 40 40 40 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 0 232.15399999999988 AuxInfo=1/0/N:11,12,13,14,17,18,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:40O1O1NNNNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s12;s1s3s5;s2s4s6;s5s13;s6s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.625850 0.000000 2.436976 9.193292 0.000000 9.199122 2.436993 9.224824 0.000000 2.342970 8.387264 2.325686 8.521175 0.000000 8.394190 2.342901 8.523196 2.325727 7.313644 0.000000 2.978201 10.663987 1.533119 10.616224 3.570266 10.017289 0.000000 2.878485 9.694638 1.523544 9.461495 3.668492 9.115022 1.507917 0.000000 9.699392 2.878259 9.460418 1.523510 9.112047 3.668887 10.774520 9.522317 0.000000 10.669933 2.978655 10.615727 1.533192 10.014917 3.569558 11.980277 10.775262 1.507915 0.000000 4.806917 5.923711 5.015751 6.265112 3.119466 4.553549 6.482394 6.124840 7.189371 7.755388 0.000000 5.929346 4.803556 6.267002 5.015530 4.553678 3.120007 7.757595 7.191908 6.124465 6.481879 1.545534 0.000000 3.697047 7.149951 4.589743 7.066492 2.525148 5.541485 5.904661 5.630139 8.004573 8.596063 1.544933 2.575501 0.000000 7.154977 3.693317 7.067717 4.588756 5.541303 2.525117 8.597284 8.006484 5.629168 5.902924 2.575517 1.544939 3.956187 0.000000 1.266809 9.022675 1.473927 8.895620 1.372700 7.994730 2.513228 2.510180 9.349212 10.363224 4.201338 5.475346 3.418996 6.522342 0.000000 9.025850 1.266817 8.893210 1.473915 7.990679 1.372688 10.361030 9.347830 2.510080 2.513374 5.471851 4.199541 6.519395 3.416755 8.566268 0.000000 2.903146 8.383298 3.738695 8.435167 1.471240 6.971932 4.875519 4.963756 9.249791 9.962050 2.592294 3.968163 1.547594 5.167544 2.496152 7.865560 0.000000 8.389126 2.902767 8.436724 3.738669 6.971831 1.471258 9.963732 9.252193 4.964026 4.874678 3.968238 2.592348 5.167599 1.547608 7.868946 2.496000 6.521868 0.000000 2.695022 11.347386 2.247685 11.175546 3.770608 10.507837 1.096114 2.227556 11.425474 12.577476 6.804475 8.101648 5.999585 9.084324 2.634123 10.954244 4.860676 10.443954 0.000000 4.018526 11.122229 2.215384 11.255929 4.229801 10.649929 1.093651 2.269263 11.342136 12.585353 7.101711 8.419189 6.678771 9.126053 3.397250 10.930625 5.593409 10.531648 1.862418 0.000000 2.508998 9.801956 2.235983 9.300890 3.922183 9.045624 2.228236 1.095720 9.405570 10.620475 6.230696 7.184735 5.544350 8.140359 2.628327 9.323393 5.004982 9.296294 2.495157 3.164052 0.000000 3.891852 9.459199 2.202820 9.300055 4.374200 9.137600 2.265313 1.093623 9.195584 10.527832 6.529372 7.498991 6.255855 8.141594 3.394186 9.211447 5.728126 9.339093 3.160441 2.615901 1.864634 0.000000 9.465133 3.891497 9.300439 2.202781 9.135768 4.374935 10.528723 9.197034 1.093623 2.265304 7.497309 6.529809 8.140473 6.255716 9.214076 3.394055 9.337597 5.728814 11.153393 11.133217 8.995252 8.853401 0.000000 9.804351 2.508469 9.297553 2.235892 9.040802 3.922692 10.617154 9.403232 1.095718 2.228239 7.180925 6.229438 8.137036 5.542844 9.322600 2.628097 9.292270 5.005335 11.348640 11.090986 9.410334 8.991581 1.864650 0.000000 11.352088 2.695886 11.173609 2.247797 10.504334 3.769508 12.575833 11.424810 2.227598 1.096116 8.098625 6.803190 9.082339 5.997000 10.955166 2.634405 10.441359 4.859307 13.212827 13.124760 11.350675 11.151120 3.160461 2.495226 0.000000 11.129912 4.019020 11.256952 2.215429 10.648839 4.228867 12.587148 11.344487 2.269270 1.093652 8.417852 7.101783 9.125891 6.677333 10.934337 3.397388 10.531150 5.592362 13.128365 13.248931 11.095990 11.133796 2.615900 3.164081 1.862390 0.000000 4.598033 5.691074 4.323912 6.150899 2.810606 4.704539 5.841829 5.402721 6.865247 7.615501 1.109370 2.174370 2.183514 2.794545 3.796049 5.375971 2.849632 4.253799 6.316768 6.386413 5.631378 5.677261 7.136571 6.735489 7.960261 8.351935 0.000000 5.413547 6.381342 5.484962 7.026931 3.443505 5.119840 6.903152 6.750969 7.980164 8.469202 1.110999 2.179849 2.182542 2.804793 4.711686 6.069789 2.810829 4.240851 7.210300 7.417256 6.966112 7.171481 8.383167 7.895972 8.699651 9.176106 1.780952 0.000000 5.698678 4.594887 6.154751 4.323498 4.705771 2.810512 7.619834 6.869848 5.402613 5.841320 2.174414 1.109371 2.794566 2.183508 5.381285 3.793987 4.254181 2.849017 7.965399 8.355439 6.741364 7.140258 5.678025 5.630616 6.315577 6.386370 2.522864 3.091293 0.000000 6.386866 5.412347 7.028536 5.486869 5.119591 3.445437 8.471286 7.982680 6.752563 6.904918 2.179836 1.110995 2.804777 2.182525 6.072917 4.712036 4.240355 2.811487 8.702631 9.177265 7.899904 8.384861 7.173747 6.966701 7.211311 7.419700 3.091252 2.530575 1.780939 0.000000 3.297052 7.025057 4.411540 6.611497 2.771806 5.395407 5.697619 5.189698 7.479811 8.141327 2.186965 2.828507 1.107283 4.263282 3.244934 6.283350 2.172174 5.322109 5.790398 6.572383 4.936195 5.798715 7.486421 7.698112 8.740039 8.600087 2.531938 3.101405 2.592484 3.160958 0.000000 4.391866 7.561349 5.586812 7.391045 3.449395 5.717196 6.817964 6.608127 8.477697 8.901999 2.180401 2.796464 1.109410 4.241177 4.313473 6.846799 2.163176 5.272411 6.792501 7.616841 6.438900 7.291068 8.646999 8.699484 9.376355 9.356444 3.097714 2.543509 3.107084 2.566958 1.779263 0.000000 7.565539 4.388150 7.391714 5.585806 5.717060 3.449362 8.902495 8.478976 6.606956 6.816018 2.797084 2.180423 4.241591 1.109408 6.849146 4.311415 5.272671 2.163216 9.377541 9.355871 8.702105 8.647580 7.290737 6.437121 6.789596 7.615201 3.108035 2.567622 3.097733 2.542995 4.792601 4.439941 0.000000 7.029675 3.291145 6.612453 4.409322 5.394929 2.771238 8.142115 7.481408 5.187510 5.694493 2.827933 2.186974 4.262900 1.107276 6.286025 3.241130 5.321768 2.172120 8.741511 8.599793 7.701097 7.487279 5.797612 4.933369 5.786275 6.569652 2.591805 3.160027 2.532462 3.101406 4.460566 4.791894 1.779229 0.000000 2.509043 9.243447 3.997927 9.074532 2.080058 7.698230 4.880748 5.051595 9.906323 10.606977 3.533217 4.753146 2.181876 6.078516 2.580508 8.628491 1.104028 7.342791 4.625325 5.698069 4.918520 5.952708 9.907961 10.033894 11.157877 11.094166 3.857543 3.805920 4.910122 4.883028 2.499981 2.460753 6.235051 6.290012 0.000000 3.832714 8.726855 4.373961 9.023258 2.102811 7.361103 5.444496 5.739351 9.888116 10.535254 2.836646 4.263114 2.189357 5.298374 3.303193 8.302898 1.107453 6.699307 5.430743 6.014290 5.910462 6.473982 10.073038 9.869947 10.923386 11.151789 3.197051 2.601485 4.793912 4.430595 3.093205 2.519626 5.168756 5.523797 1.791874 0.000000 8.732415 3.833789 9.024699 4.374389 7.361012 2.102767 10.536940 9.890314 5.739980 5.444483 4.263419 2.836332 5.298392 2.189427 8.306069 3.304000 6.699317 1.107432 10.926013 11.152402 9.873658 10.074319 6.474711 5.911262 5.430601 6.013940 4.793791 4.431855 3.195400 2.601783 5.523887 5.168446 2.520187 3.093206 7.438428 6.810829 0.000000 9.248977 2.510156 9.075894 3.998242 7.697976 2.080196 10.608269 9.908647 5.052431 4.879835 4.753088 3.533166 6.078454 2.181779 8.631644 2.581272 7.342639 1.104034 11.159984 11.094165 10.037904 9.909509 5.953946 4.919812 4.623715 5.696668 4.909875 4.883105 3.857295 3.806054 6.290362 6.234584 2.460252 2.500186 8.229547 7.438239 1.791882 0.000000 3.212009 8.080510 2.361788 8.481528 1.021318 7.251955 3.689914 3.820943 8.997153 9.936387 3.133653 4.597906 3.037424 5.324363 2.039253 7.834923 2.182456 6.820316 4.121671 4.122814 4.313212 4.325345 9.094311 8.805759 10.343787 10.655004 2.578396 3.299587 4.859669 5.286544 3.402253 4.012587 5.407832 5.042565 2.996738 2.454294 7.305679 7.424821 0.000000 8.090435 3.212016 8.486483 2.362009 7.254572 1.021310 9.941959 9.003056 3.821637 3.689256 4.599938 3.136120 5.326780 3.038749 7.841849 2.039306 6.822756 2.182506 10.350590 10.659365 8.813471 9.098921 4.326498 4.314018 4.120573 4.121810 4.860585 5.288886 2.580192 3.303335 5.045322 5.409986 4.013757 3.403267 7.427386 7.307913 2.453485 2.996510 7.334356 0.000000 C12H22N4O2 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 0 232.15399999999988 AuxInfo=1/0/N:11,12,13,14,17,18,7,8,9,10,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,17.1,18.1/rA:40O1O1NNNNCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3s7;s4;s4s9;;s11;s11;s12;s1s3s5;s2s4s6;s5s13;s6s14;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s17;s17;s18;s18;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5751713 0.1177535 0.1041802 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= 11628 NPrTT= 58414 LenC2= 9371 LenP2D= 29011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.11D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 210 210 210 210 210 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -838.365279491348 -838.173075957933 0.192203533415 -838.609736219211 -0.436660261278 -838.610433384737 -0.000697165526 -838.708441647075 -0.098008262338 -838.773650615119 -0.065208968044 -838.774172767582 -0.000522152463 -838.774250733871 -0.000077966290 -838.774262667927 -0.000011934056 -838.774149704509 0.000112963418 -838.774149235459 0.000000469050 -838.774149947007 -0.000000711549 -838.774149992420 -0.000000045413 -838.774150033014 -0.000000040593 -838.774150033232 -0.000000000219 -838.774150033269 -0.000000000037 -838.774150033259 0.000000000010 -838.774150033 17 8.347451213689e+02 -4.443128765974e+03 1.526018891088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 2818572288 MDV= 2500867019 LenX= 2500867019 LenY= 2500816402 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239582. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 1.88D+02 4.74D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 6.12D+01 1.67D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.10D-01 3.82D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 4.82D-05 5.72D-04. 65 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.64D-09 5.58D-06. 3 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 2.51D-13 3.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 548 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.847 -0.023 176.671 -0.227 0.004 136.907 239.212 -0.048 277.839 16.488 0.052 268.924 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1779.800S 2017-04-22T23:10:02.000+02:00 -18.73542 -18.73540 -14.02709 -14.02707 -14.01209 -14.01207 -10.01737 -10.01736 -9.93568 -9.93566 -9.93274 -9.93269 -9.92875 -9.92875 -9.89835 -9.89831 -9.89826 -9.89821 -0.95900 -0.95898 -0.87260 -0.87259 -0.84781 -0.84767 -0.73513 -0.70561 -0.67172 -0.64070 -0.61578 -0.58151 -0.55735 -0.55722 -0.54457 -0.53777 -0.52182 -0.51314 -0.48020 -0.47977 -0.44859 -0.44455 -0.42707 -0.41783 -0.40687 -0.40080 -0.39494 -0.38309 -0.38054 -0.36609 -0.36377 -0.35124 -0.34948 -0.34833 -0.33407 -0.33373 -0.31328 -0.31193 -0.30839 -0.30244 -0.29966 -0.28794 -0.28660 -0.28312 -0.27677 -0.23506 -0.23502 -0.21783 -0.21623 -0.19543 -0.19538 -0.02353 -0.02317 0.05096 0.05528 0.06780 0.06783 0.07081 0.07947 0.08642 0.08813 0.09476 0.10513 0.10572 0.10799 0.10926 0.11222 0.12989 0.13078 0.13446 0.13798 0.14465 0.15565 0.15736 0.15909 0.16930 0.17206 0.17808 0.18443 0.20078 0.20500 0.21294 0.21583 0.21618 0.21922 0.22625 0.23040 0.23554 0.24043 0.24469 0.25985 0.26448 0.26558 0.26840 0.26959 0.27328 0.28251 0.29317 0.30233 0.30721 0.30890 0.31296 0.31837 0.32600 0.32784 0.33730 0.34156 0.34745 0.35350 0.35536 0.37027 0.37462 0.37975 0.39120 0.39168 0.39807 0.42071 0.42303 0.43068 0.43970 0.44418 0.46343 0.47002 0.47810 0.49556 0.50596 0.51204 0.51699 0.52093 0.53933 0.58213 0.59102 0.60228 0.60581 0.62626 0.63016 0.65481 0.67356 0.71187 0.72103 0.73914 0.74853 0.78372 0.78452 0.80007 0.81355 0.82270 0.83488 0.85405 0.87379 0.87761 0.88501 0.90479 0.91184 0.91699 0.92843 0.96534 0.98183 0.99498 0.99990 1.01428 1.03221 1.04393 1.05177 1.08096 1.08659 1.10849 1.10873 1.11660 1.11845 1.14303 1.16609 1.16864 1.19909 1.21900 1.22749 1.23002 1.24600 1.25092 1.26172 1.32364 1.41815 1.42065 1.45380 1.47761 1.49255 1.68323 1.68864 22.36744 22.37095 22.47575 22.48968 22.49168 22.55193 22.59077 22.59092 22.59289 22.63692 22.66349 22.67671 31.46711 31.46750 31.52865 31.52915 41.55220 41.55299 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 O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.274946 -0.274935 -0.247457 -0.247427 -0.340662 -0.340609 -0.420556 -0.408105 -0.408036 -0.420619 -0.371430 -0.371389 -0.360577 -0.360749 0.208818 0.208804 -0.407484 -0.407501 0.258762 0.243076 0.267448 0.242775 0.242767 0.267467 0.258717 0.243088 0.205935 0.184688 0.205947 0.184664 0.226084 0.198065 0.198106 0.226223 0.252686 0.212725 0.212697 0.252640 0.330164 0.330136 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 O O N N N N C C C C C C C C C C C C -0.274946 -0.274935 -0.247457 -0.247427 -0.010499 -0.010472 0.081282 0.102118 0.102198 0.081186 0.019193 0.019223 0.063572 0.063579 0.208818 0.208804 0.057927 0.057836 0.00000 4.33028354e-03 -6.68453079e-01 -4.09513872e-04 1.77846745e+02 -2.30006102e-02 1.76671203e+02 -2.26552239e-01 4.48581853e-03 1.36907009e+02 -14.0640 -0.0002 0.0005 0.0006 1.4965 3.9405 11.5188 18.1768 20.8934 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4157 18.1436 20.6670 26.9129 30.9223 36.6009 40.6187 78.1176 83.7324 110.1192 131.6264 133.0540 162.4641 213.9773 232.5570 256.4917 275.6165 298.8025 325.7431 332.0518 348.3139 422.6243 438.7767 504.7035 537.3848 591.9016 592.4135 627.7123 631.1018 711.0715 711.0900 723.4496 744.2510 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