Gaussian 09 GINC-KIMIK2024 CBGUSER 000260517 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.1449999999998 0 1 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,17,18,16,13,14,7,8,3,5,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11)(13,14)(15,16)(17,20)(18,19)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1;s2;s3s13;s4s14;s5s13s16;s6s14s15;s1s7s9;s2s8s10;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6244.inp" -scrdir="/scratch/" chk=000260517.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 21 21 21 22 22 22 13 19 14 20 15 37 16 38 17 18 19 20 11 19 23 24 12 20 25 26 21 27 28 22 29 30 15 17 16 18 18 17 31 32 33 34 35 36 1.3914 1.4197 1.3914 1.4197 1.344 1.0125 1.344 1.0125 1.2 1.2 1.1972 1.1972 1.5344 1.4953 1.1161 1.1126 1.5344 1.4953 1.1126 1.1161 1.5241 1.1085 1.1113 1.5241 1.1113 1.1085 1.3593 1.4803 1.3593 1.4803 1.5306 1.5306 1.0976 1.0969 1.0964 1.0976 1.0964 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 15 16 11 11 11 19 19 23 12 12 12 20 20 25 9 9 9 21 21 27 10 10 10 22 22 29 1 1 15 2 2 16 3 3 13 4 4 14 5 5 13 6 6 14 1 1 7 2 2 8 11 11 11 31 31 32 12 12 12 34 34 35 1 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 37 38 19 23 24 23 24 24 20 25 26 25 26 26 21 27 28 27 28 28 22 29 30 29 30 30 15 17 17 16 18 18 13 18 18 14 17 17 13 16 16 14 15 15 7 9 9 8 10 10 31 32 33 32 33 33 34 35 36 35 36 36 118.2539 118.2534 110.8683 110.8686 111.2008 110.545 111.0335 108.1003 111.0956 104.6345 111.2007 111.0335 110.545 111.0954 108.1007 104.6343 111.22 109.9781 109.6459 110.0133 110.0777 105.7624 111.22 109.6458 109.9782 110.078 110.0133 105.762 118.1434 116.6307 125.0662 118.1463 116.6278 125.0663 124.4758 112.3634 123.1532 124.4765 112.3629 123.153 125.8094 122.4058 111.7805 125.8091 122.4061 111.7805 121.071 106.1911 132.7287 121.0706 106.1912 132.729 110.9441 111.9 112.026 107.0643 107.208 107.4299 110.9441 112.0257 111.9003 107.2081 107.0641 107.4298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 20 20 14 14 37 37 38 38 19 19 19 23 23 23 24 24 24 11 11 23 23 24 24 20 20 20 25 25 25 26 26 26 12 12 25 25 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 3 3 13 13 4 4 14 14 1 1 1 1 2 2 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 13 13 19 19 14 14 20 20 15 15 16 16 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 17 15 17 7 9 16 18 8 10 13 18 14 17 21 27 28 21 27 28 21 27 28 1 7 1 7 1 7 22 29 30 22 29 30 22 29 30 2 8 2 8 2 8 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 18 3 18 5 16 5 16 4 17 4 17 6 15 6 15 6 14 6 14 5 13 5 13 109.283 -75.0759 -12.481 168.489 -109.2634 75.0939 12.4849 -168.4856 0.0438 -178.9735 -0.0433 178.9749 175.929 -61.9444 53.9482 55.8468 177.9733 -66.134 -59.8234 62.3031 178.1957 143.7459 -35.1232 -94.7338 86.3971 19.5335 -159.3356 -175.9417 -53.9605 61.9317 59.8111 -178.2078 -62.3156 -55.8589 66.1222 -177.9856 -143.7536 35.1147 -19.5414 159.327 94.7258 -86.4058 179.5665 -60.9282 59.7945 57.4604 176.9657 -62.3116 -58.7036 60.8016 -178.4757 -179.5841 -59.812 60.9106 58.686 178.4581 -60.8193 -57.4778 62.2943 -176.9831 -3.5428 175.3716 -178.7814 0.1331 3.8151 -175.4392 179.1184 -0.1358 3.5394 -175.376 178.7796 -0.1359 -3.8458 175.4118 -179.151 0.1066 -1.7832 178.9299 179.1845 -0.1024 1.8177 -178.8986 -179.149 0.1347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10519 LenP2D= 32829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.20D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00229 0.00311 0.00394 0.00447 0.00667 0.00822 0.00828 0.01140 0.01417 0.01539 0.01718 0.01759 0.01844 0.01900 0.02010 0.02176 0.02417 0.02435 0.03269 0.03618 0.03622 0.03780 0.04020 0.04258 0.04647 0.04778 0.04855 0.04867 0.05226 0.05272 0.05517 0.05519 0.05575 0.05575 0.08192 0.08212 0.09322 0.09706 0.12097 0.12100 0.13053 0.13242 0.15764 0.15931 0.16000 0.16000 0.16000 0.16001 0.16026 0.16055 0.18460 0.20823 0.21871 0.21933 0.21978 0.22738 0.23055 0.24907 0.24950 0.24981 0.24991 0.24999 0.25000 0.25001 0.25011 0.25203 0.25479 0.25844 0.27119 0.28456 0.28842 0.29019 0.29287 0.29976 0.30084 0.31667 0.31969 0.32299 0.32331 0.32401 0.32463 0.32593 0.32757 0.32766 0.32879 0.33434 0.33820 0.33954 0.34001 0.34028 0.34075 0.34083 0.34915 0.35620 0.42529 0.45551 0.46642 0.47071 0.47805 0.50078 0.53874 0.54896 0.56321 0.82512 1.04829 1.06240 1.06559 RFO step: Lambda=-1.64694968D-07. 1 2 3 0.00177556 0.00000152 0.00000000 0.00000081 0.00000039 0.00000039 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 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 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 2.67763 2.76386 2.67763 2.76386 2.59814 1.88237 2.59815 1.88237 2.39122 2.39122 2.33481 2.33481 2.91664 2.85040 2.09675 2.09028 2.91664 2.85041 2.09027 2.09676 2.91470 2.09149 2.08879 2.91470 2.08879 2.09149 2.60234 2.78765 2.60234 2.78765 2.84394 2.84394 2.08722 2.09029 2.09067 2.08722 2.09067 2.09029 2.03901 2.03901 1.90925 1.90925 1.97604 1.92561 1.95113 1.85811 1.90278 1.84320 1.97602 1.95113 1.92559 1.90273 1.85821 1.84319 1.94836 1.90992 1.90387 1.92011 1.92420 1.85497 1.94836 1.90388 1.90991 1.92420 1.92011 1.85497 2.05906 2.06792 2.15158 2.05905 2.06792 2.15159 2.15306 2.01336 2.11673 2.15306 2.01336 2.11673 2.13645 2.13250 2.01390 2.13644 2.13249 2.01390 2.11900 1.90534 2.25876 2.11901 1.90535 2.25877 1.93547 1.94032 1.94539 1.87975 1.87954 1.88057 1.93547 1.94539 1.94033 1.87954 1.87975 1.88057 2.16517 -1.07617 -0.32857 2.82589 -2.16517 1.07615 0.32748 -2.82438 0.03039 -3.12003 -0.03041 3.12007 3.06966 -1.08375 0.93889 0.98933 3.11910 -1.14145 -1.05623 1.07354 3.09618 2.82670 -0.30068 -1.33772 1.81808 0.64309 -2.48429 -3.06980 -0.93901 1.08362 1.05617 -3.09623 -1.07359 -0.98936 1.14143 -3.11912 -2.82820 0.30205 -0.64464 2.48561 1.33618 -1.81676 3.14113 -1.05126 1.04723 1.01724 3.10804 -1.07666 -1.02302 1.06778 -3.11692 -3.14111 -1.04721 1.05128 1.02303 3.11693 -1.06777 -1.01723 1.07667 -3.10803 -0.06463 3.08630 -3.10134 0.04959 0.03092 -3.08326 3.06713 -0.04705 0.06465 -3.08633 3.10138 -0.04961 -0.03058 3.08301 -3.06680 0.04679 -0.06506 3.10446 3.06790 -0.04576 0.06471 -3.10424 -3.06821 0.04603 0.00001 -0.00004 0.00001 -0.00004 0.00000 -0.00005 -0.00001 -0.00005 -0.00006 -0.00006 0.00009 0.00009 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00004 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00004 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 0.00001 0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00003 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 0.00003 -0.00002 0.00003 -0.00003 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00003 -0.00003 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 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00003 0.00009 -0.00003 0.00009 0.00002 0.00013 0.00002 0.00014 0.00012 0.00012 -0.00006 -0.00006 -0.00001 -0.00009 -0.00001 0.00004 -0.00001 -0.00010 0.00005 -0.00002 0.00003 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00014 -0.00014 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00016 -0.00016 -0.00010 -0.00011 -0.00006 0.00006 -0.00004 0.00010 -0.00002 -0.00003 -0.00004 -0.00005 0.00007 0.00002 0.00003 -0.00003 -0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00002 -0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00005 0.00001 0.00004 -0.00004 0.00002 0.00004 -0.00011 -0.00002 0.00014 -0.00012 -0.00003 0.00013 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00005 -0.00020 -0.00118 -0.00016 -0.00001 0.00099 -0.00006 0.00008 0.00003 -0.00006 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0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00007 0.00126 -0.00037 0.00025 0.00035 0.00031 -0.00132 0.00012 0.00009 -0.00011 -0.00012 0.00075 0.00077 0.00074 0.00056 0.00058 0.00055 0.00065 0.00066 0.00064 0.00167 -0.00013 0.00178 -0.00002 0.00180 -0.00001 -0.00061 -0.00061 -0.00063 -0.00059 -0.00059 -0.00062 -0.00053 -0.00054 -0.00056 0.00017 -0.00163 0.00009 -0.00171 0.00010 -0.00170 0.00045 0.00044 0.00045 0.00045 0.00044 0.00045 0.00046 0.00046 0.00047 -0.00048 -0.00048 -0.00048 -0.00048 -0.00048 -0.00047 -0.00047 -0.00047 -0.00046 -0.00001 0.00001 0.00005 0.00007 -0.00018 0.00025 -0.00025 0.00019 0.00000 0.00001 -0.00010 -0.00009 -0.00016 0.00024 -0.00005 0.00034 0.00009 -0.00031 0.00006 -0.00033 0.00026 -0.00017 0.00025 -0.00018 2.67772 2.76357 2.67772 2.76357 2.59808 1.88237 2.59808 1.88237 2.39122 2.39122 2.33484 2.33484 2.91664 2.85043 2.09675 2.09029 2.91664 2.85043 2.09030 2.09674 2.91469 2.09149 2.08879 2.91469 2.08879 2.09149 2.60235 2.78759 2.60235 2.78760 2.84398 2.84398 2.08722 2.09030 2.09067 2.08722 2.09067 2.09030 2.03908 2.03910 1.90928 1.90928 1.97602 1.92562 1.95106 1.85826 1.90276 1.84316 1.97602 1.95106 1.92563 1.90276 1.85825 1.84316 1.94835 1.90991 1.90388 1.92012 1.92420 1.85495 1.94836 1.90388 1.90991 1.92420 1.92013 1.85495 2.05899 2.06791 2.15165 2.05898 2.06793 2.15165 2.15308 2.01339 2.11668 2.15308 2.01339 2.11669 2.13648 2.13248 2.01388 2.13649 2.13248 2.01387 2.11907 1.90540 2.25865 2.11908 1.90539 2.25865 1.93547 1.94034 1.94538 1.87974 1.87954 1.88057 1.93547 1.94539 1.94034 1.87954 1.87974 1.88057 2.16515 -1.07624 -0.32731 2.82551 -2.16491 1.07650 0.32778 -2.82571 0.03051 -3.11994 -0.03052 3.11995 3.07042 -1.08298 0.93963 0.98989 3.11968 -1.14089 -1.05558 1.07421 3.09682 2.82837 -0.30081 -1.33594 1.81806 0.64489 -2.48430 -3.07041 -0.93962 1.08299 1.05558 -3.09682 -1.07421 -0.98989 1.14089 -3.11968 -2.82804 0.30041 -0.64455 2.48390 1.33627 -1.81846 3.14158 -1.05081 1.04768 1.01768 3.10848 -1.07621 -1.02256 1.06823 -3.11646 -3.14159 -1.04770 1.05080 1.02255 3.11644 -1.06825 -1.01770 1.07620 -3.10849 -0.06464 3.08631 -3.10129 0.04966 0.03074 -3.08300 3.06688 -0.04686 0.06465 -3.08632 3.10127 -0.04970 -0.03073 3.08325 -3.06685 0.04713 -0.06498 3.10415 3.06796 -0.04609 0.06496 -3.10441 -3.06796 0.04585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000019 0.007028 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.545673e-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 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 21 21 21 22 22 22 13 19 14 20 15 37 16 38 17 18 19 20 11 19 23 24 12 20 25 26 21 27 28 22 29 30 15 17 16 18 18 17 31 32 33 34 35 36 1.4169 1.4626 1.4169 1.4626 1.3749 0.9961 1.3749 0.9961 1.2654 1.2654 1.2355 1.2355 1.5434 1.5084 1.1096 1.1061 1.5434 1.5084 1.1061 1.1096 1.5424 1.1068 1.1053 1.5424 1.1053 1.1068 1.3771 1.4752 1.3771 1.4752 1.5049 1.5049 1.1045 1.1061 1.1063 1.1045 1.1063 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 15 16 11 11 11 19 19 23 12 12 12 20 20 25 9 9 9 21 21 27 10 10 10 22 22 29 1 1 15 2 2 16 3 3 13 4 4 14 5 5 13 6 6 14 1 1 7 2 2 8 11 11 11 31 31 32 12 12 12 34 34 35 1 2 3 4 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 37 38 19 23 24 23 24 24 20 25 26 25 26 26 21 27 28 27 28 28 22 29 30 29 30 30 15 17 17 16 18 18 13 18 18 14 17 17 13 16 16 14 15 15 7 9 9 8 10 10 31 32 33 32 33 33 34 35 36 35 36 36 116.8265 116.8268 109.3917 109.392 113.2187 110.3293 111.7915 106.4621 109.0215 105.6076 113.2178 111.7917 110.3284 109.0184 106.4678 105.6068 111.6327 109.4302 109.0836 110.014 110.2485 106.2821 111.6326 109.0841 109.4297 110.2485 110.0143 106.2819 117.9756 118.4829 123.2767 117.975 118.4834 123.2769 123.361 115.3573 121.2797 123.3612 115.3573 121.2795 122.4096 122.1831 115.3878 122.4091 122.1828 115.3879 121.4097 109.1679 129.4174 121.4103 109.1685 129.4181 110.8945 111.1723 111.4624 107.7017 107.6897 107.7484 110.8943 111.4625 111.1725 107.6896 107.7017 107.7485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 20 20 14 14 37 37 38 38 19 19 19 23 23 23 24 24 24 11 11 23 23 24 24 20 20 20 25 25 25 26 26 26 12 12 25 25 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 3 3 13 13 4 4 14 1 1 1 1 2 2 2 2 3 3 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 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 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 13 13 19 19 14 14 20 20 15 15 16 16 11 11 11 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 15 17 7 9 16 18 8 10 13 18 14 17 21 27 28 21 27 28 21 27 28 1 7 1 7 1 7 22 29 30 22 29 30 22 29 30 2 8 2 8 2 8 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 18 3 18 5 16 5 16 4 17 4 17 6 15 6 15 6 14 6 14 5 13 5 124.055 -61.6598 -18.8256 161.9114 -124.055 61.659 18.763 -161.8253 1.7412 -178.7647 -1.7421 178.7667 175.8787 -62.0946 53.7942 56.6843 178.711 -65.4002 -60.5173 61.5094 177.3982 161.958 -17.2277 -76.6457 104.1686 36.8464 -142.3394 -175.8865 -53.8015 62.0869 60.5143 -177.4008 -61.5123 -56.686 65.399 -178.7126 -162.0442 17.3059 -36.9354 142.4147 76.5572 -104.0927 179.9734 -60.2326 60.0017 58.2835 178.0775 -61.6882 -58.6149 61.1792 -178.5866 -179.9723 -60.0009 60.2337 58.6153 178.5867 -61.1787 -58.2829 61.6885 -178.077 -3.7029 176.832 -177.6936 2.8413 1.7714 -176.6575 175.7333 -2.6956 3.7042 -176.8338 177.6957 -2.8423 -1.7518 176.6436 -175.7146 2.6809 -3.7279 177.8726 175.7777 -2.6218 3.7074 -177.8598 -175.7953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.1449999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,17,18,16,13,14,7,8,3,5,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11)(13,14)(15,16)(17,20)(18,19)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1;s2;s3s13;s4s14;s5s13s16;s6s14s15;s1s7s9;s2s8s10;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.612387 0.000000 2.779901 4.826575 0.000000 4.826626 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6.514896 3.901067 5.388739 3.018370 5.866442 1.235530 7.464024 1.508368 8.838305 2.548126 10.082989 2.453023 5.145237 3.517801 4.493658 3.083677 4.827802 0.000000 6.515002 1.462573 5.388871 3.901054 5.866498 3.018497 7.464155 1.235529 8.838760 1.508371 10.083157 2.548113 5.145300 2.453028 4.493744 3.517799 4.827793 3.083684 7.537795 0.000000 4.962260 10.384715 7.284130 8.892786 6.187167 9.650287 4.467716 11.187575 2.552711 12.718367 1.542395 13.916458 6.257512 9.012093 7.266552 8.224875 6.741906 8.674503 3.907438 11.376923 0.000000 10.384119 4.962393 8.890722 7.285884 9.651265 6.184747 11.186994 4.467822 12.718270 2.552709 13.915854 1.542395 9.011553 6.257327 8.223553 7.267229 8.674879 6.740464 11.376311 3.907435 15.250330 0.000000 2.768674 7.972155 5.499423 6.375812 3.619397 7.554042 3.055912 8.633655 1.109552 10.286028 2.191608 11.402016 3.941099 6.602732 5.138963 5.726823 4.225116 6.449984 2.110644 8.888283 2.781551 12.790811 0.000000 2.491617 8.176664 4.654791 7.146519 4.597500 7.132446 3.259675 8.665745 1.106126 10.375370 2.207533 11.478970 3.905977 6.761424 4.745519 6.207308 4.754998 6.220055 2.141555 8.984191 2.832819 12.850731 1.764944 0.000000 8.177101 2.492115 7.146272 4.656204 7.133523 4.596864 8.666319 3.259889 10.376349 1.106123 11.479706 2.207532 6.761855 3.906445 6.207358 4.746458 6.220892 4.754904 8.984594 2.141515 12.852017 2.832795 10.432588 10.667362 0.000000 7.970399 2.767970 6.373587 5.499099 7.553031 3.617087 8.631662 3.055573 10.284329 1.109556 11.399678 2.191600 6.601046 3.939856 5.724858 5.138038 6.448763 4.223191 8.886367 2.110725 12.788839 2.781550 10.490982 10.429977 1.764936 0.000000 4.018750 9.160895 5.878860 8.073735 5.651328 8.190086 3.045733 10.170990 2.177979 11.451212 1.106771 12.744219 5.169707 7.826538 5.965805 7.243396 5.874843 7.334385 2.817447 10.216176 2.184587 13.978166 3.101578 2.552311 11.588077 11.369989 0.000000 4.156088 8.914800 6.522124 7.340470 4.838980 8.501391 2.760303 10.088794 2.172433 11.306442 1.105339 12.613759 5.144225 7.628362 6.230430 6.775969 5.399273 7.471895 2.747621 10.071387 2.186513 13.859146 2.552298 3.106585 11.306091 11.360601 1.769943 0.000000 8.913945 4.156035 7.338415 6.523223 8.501818 4.836624 10.087940 2.760286 11.305993 2.172439 12.612789 1.105339 7.627539 5.143768 6.774501 6.230655 7.471795 5.397660 10.070510 2.747667 13.858704 2.186514 11.362121 11.304508 3.106589 2.552287 12.700677 12.693649 0.000000 9.161922 4.019461 8.073330 5.881496 8.192370 5.650200 10.172274 3.046232 11.453127 2.177970 12.745955 1.106771 7.827475 5.170511 7.243554 5.967555 7.336028 5.874607 10.217279 2.817361 13.980658 2.184590 11.373864 11.588816 2.552321 3.101567 12.954544 12.703400 1.769939 0.000000 5.901531 11.206650 8.132584 9.692886 7.038040 10.479779 5.087417 12.132225 3.515765 13.559565 2.194103 14.804792 7.152089 9.857631 8.138322 9.064769 7.609810 9.525879 4.731448 12.258330 1.104510 16.102791 3.801295 3.845734 13.651400 13.593656 2.525408 2.530368 14.777993 14.893154 0.000000 5.181649 10.475561 7.720099 8.755614 6.001505 9.975548 4.823819 11.223889 2.820895 12.823447 2.198843 13.976470 6.431257 9.117761 7.558143 8.212564 6.724260 8.922151 4.205800 11.451380 1.106136 15.345460 2.593745 3.198551 12.926454 12.988026 3.110486 2.551689 13.945013 13.952995 1.785062 0.000000 5.068466 10.685942 7.177280 9.382920 6.677899 9.707066 4.995441 11.295095 2.823570 12.950314 2.202653 14.092637 6.449615 9.283800 7.337203 8.604011 7.113326 8.804140 4.251542 11.577542 1.106337 15.451652 3.137351 2.654029 13.174426 12.994557 2.556590 3.114177 13.948250 14.181053 1.785088 1.787069 0.000000 11.206201 5.901746 9.690713 8.134703 10.481132 7.035496 12.131836 5.087580 13.559718 3.515761 14.804449 2.194100 9.857226 7.152017 9.063456 8.139242 9.526502 7.608342 12.257904 4.731438 16.103117 1.104510 13.595997 13.650287 3.845710 3.801293 14.890816 14.778759 2.530367 2.525404 16.984627 16.170385 16.271043 0.000000 10.685942 5.068823 9.381426 7.179482 9.708599 6.675936 11.295213 4.995654 12.950970 2.823564 14.092919 2.202655 9.283818 6.449819 8.603227 7.338333 8.805060 7.112364 11.577565 4.251503 15.452606 1.106338 12.997240 13.173896 2.653998 3.137353 14.179477 13.949582 3.114179 2.556597 16.271743 15.522484 15.729335 1.785086 0.000000 10.473924 5.181403 8.752653 7.721065 9.975521 5.998476 11.222065 4.823712 12.821990 2.820904 13.974279 2.198846 9.116277 6.430445 8.210382 7.558038 8.921617 6.722146 11.449637 4.205851 15.343734 1.106135 12.988635 12.923851 3.198529 2.593756 13.948897 13.943850 2.551691 3.110489 16.168215 15.517340 15.519828 1.785062 1.787070 0.000000 2.302461 5.729060 0.996110 6.066713 4.788406 3.759973 3.888013 5.971418 4.163279 7.522686 5.292285 8.583269 2.472085 4.463148 1.947295 4.723987 3.942843 3.287922 3.330819 6.266157 6.419284 9.848672 4.800819 3.767087 8.040359 7.342702 5.078814 5.847765 8.263980 8.947046 7.274882 6.893007 6.245021 10.640755 10.325992 9.736124 0.000000 5.729060 2.302461 6.066718 0.996109 3.759968 4.788401 5.971809 3.888562 7.523604 4.164242 8.584467 5.294169 4.463145 2.472094 4.723991 1.947299 3.287923 3.942854 6.266013 3.330806 9.850552 6.421338 7.344889 8.040491 3.768649 4.800842 8.947182 8.265860 5.849145 5.081544 10.642710 9.738976 10.327282 7.277271 6.247462 6.894379 6.625550 0.000000 0.8484110 0.1032110 0.0960775 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 231 231 231 231 231 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10439 LenP2D= 32498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1142.89637337706 -1142.61301227651 0.283361100544 -1143.29504608212 -0.682033805608 -1143.40715303088 -0.112106948756 -1143.43474330862 -0.027590277738 -1143.44175125815 -0.007007949534 -1143.44279681766 -0.001045559513 -1143.44287458342 -0.000077765760 -1143.44287813703 -0.000003553605 -1143.44288167567 -0.000003538638 -1143.44311529812 -0.000233622456 -1143.44311556879 -0.000000270667 -1143.44311521562 0.000000353174 -1143.44311565558 -0.000000439965 -1143.44311566887 -0.000000013293 -1143.44311567083 -0.000000001952 -1143.44311567085 -0.000000000020 -1143.44311567086 -0.000000000011 -1143.44311567091 -0.000000000057 -1143.44311567 19 1.139631965746e+03 -6.280568283227e+03 2.196172350205e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.39416717e-04 -1.72088753e-04 6.64645364e-04 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 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001248885 -0.011783561 -0.019011031 0.001248192 0.011776606 0.019012896 -0.028281799 -0.022257898 -0.002821246 0.028281818 0.022260338 0.002828445 -0.046981519 0.072479079 -0.018683664 0.046988110 -0.072483441 0.018651840 0.007964921 0.016426778 0.064844026 -0.007950996 -0.016392369 -0.064853232 -0.011270104 0.003336846 -0.003690979 0.011270951 -0.003335894 0.003690098 -0.001455444 0.002361285 0.007821019 0.001456171 -0.002360163 -0.007821208 0.004434605 0.016087991 -0.000971676 -0.004437096 -0.016089994 0.000970440 0.023982678 0.004091866 0.002895326 -0.023982644 -0.004096115 -0.002898109 0.055372285 -0.082322870 0.021767354 -0.055380435 0.082328803 -0.021734722 -0.013592946 -0.010163746 -0.057775485 0.013581334 0.010133540 0.057781537 -0.007103643 -0.001064822 0.001282076 0.007103310 0.001065455 -0.001280196 0.000513378 -0.002842795 0.003925596 0.003073895 0.001898714 0.006058151 -0.003072807 -0.001895476 -0.006059420 -0.000513248 0.002844360 -0.003923906 0.000515538 0.000215443 -0.000974358 0.000666740 -0.001284727 -0.002858451 -0.000668080 0.001283230 0.002858564 -0.000515106 -0.000215680 0.000974133 -0.003949151 -0.001538193 0.002818265 0.000200561 0.005975843 -0.001487678 0.000636069 -0.003843024 -0.005289230 0.003950012 0.001539125 -0.002817237 -0.000636792 0.003842080 0.005289303 -0.000200677 -0.005976368 0.001486805 0.013486367 -0.000839767 0.002091849 -0.013485562 0.000839520 -0.002095896 0.082328803 0.022799072 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1143.47179894804 -1143.47182021047 -0.000021262424 -1143.47181911407 0.000001096400 -1143.47182035380 -0.000001239730 -1143.47182037390 -0.000000020101 -1143.47182037826 -0.000000004362 -1143.47182037929 -0.000000001027 -1143.47182037935 -0.000000000060 -1143.47182037939 -0.000000000040 -1143.47182037941 -0.000000000021 -1143.47182038 10 1.138358033019e+03 -6.234787608957e+03 2.174188302784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839160 -18.839156 -18.837210 -18.837209 -18.792149 -18.792145 -18.787205 -18.787198 -10.055983 -10.055978 -10.026544 -10.026518 -10.017561 -10.017540 -9.998667 -9.998642 -9.930624 -9.930618 -9.909982 -9.909968 -9.894740 -9.894731 -1.042746 -1.039935 -1.021748 -1.020154 -0.980560 -0.978968 -0.966134 -0.963579 -0.797747 -0.749047 -0.742157 -0.719216 -0.678310 -0.672524 -0.653093 -0.619732 -0.596409 -0.576218 -0.554770 -0.554240 -0.532891 -0.529875 -0.496947 -0.486218 -0.468444 -0.463457 -0.446953 -0.443072 -0.438210 -0.428013 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-0.000056643 0.000036433 0.000043307 -0.000187341 -0.000087755 -0.000098516 -0.000114307 0.000162810 0.000014438 -0.000001915 0.000011301 -0.000012489 0.000003250 -0.000014326 -0.000010050 0.000006395 -0.000005077 0.000013139 0.000009321 0.000009814 0.000002687 -0.000005037 -0.000001467 -0.000019633 -0.000003845 -0.000012683 0.000003876 0.000000070 0.000004732 0.000001791 -0.000003685 -0.000002196 -0.000004519 0.000002239 0.000003419 -0.000000097 0.000001167 -0.000004400 -0.000007995 0.000000903 0.000008132 -0.000000487 0.000013605 -0.000010249 -0.000004077 -0.000007984 -0.000011763 0.000008955 -0.000002021 -0.000007610 0.000003418 0.000008048 0.000011605 -0.000000625 -0.000014245 0.000010614 0.000048363 -0.000006578 0.000013467 -0.000046812 0.000005007 -0.000011939 296.1449999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,17,18,16,13,14,7,8,3,5,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11)(13,14)(15,16)(17,20)(18,19)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1;s2;s3s13;s4s14;s5s13s16;s6s14s15;s1s7s9;s2s8s10;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260517 EM64L-G09RevD.01 19-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16O8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1449999999998 0 1 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,17,18,16,13,14,7,8,3,5,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11)(13,14)(15,16)(17,20)(18,19)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1;s2;s3s13;s4s14;s5s13s16;s6s14s15;s1s7s9;s2s8s10;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-743.inp" -scrdir="/scratch/" chk=000260517-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 000260517 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000047 0.011516 0.004092 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141951e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1778.7694055199 252 592 252 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1449999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,17,18,16,13,14,7,8,3,5,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11)(13,14)(15,16)(17,20)(18,19)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1;s2;s3s13;s4s14;s5s13s16;s6s14s15;s1s7s9;s2s8s10;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.687618 0.000000 2.800811 4.917145 0.000000 4.917141 2.800804 5.629976 0.000000 2.834863 4.822373 4.823930 2.774038 0.000000 4.822377 2.834858 2.774044 4.823920 5.498589 0.000000 2.355665 6.281391 4.266360 5.145588 3.121686 5.848312 0.000000 6.281303 2.355672 5.145092 4.266821 5.848616 3.120974 7.593418 0.000000 2.421361 7.893046 4.933704 6.595117 3.960462 7.170820 2.483625 8.640053 0.000000 7.892663 2.421371 6.594099 4.934453 7.171130 3.959140 8.639675 2.483635 10.196633 0.000000 3.793615 9.029711 6.078883 7.658214 5.069613 8.316785 2.958823 9.991385 1.543420 11.373263 0.000000 9.029545 3.793851 7.656821 6.080530 8.317853 5.067751 9.991299 2.959002 11.373659 1.543418 12.629496 0.000000 1.416939 4.271850 2.422612 3.749825 2.403789 3.663464 2.779720 5.018441 3.714772 6.501264 4.987467 7.678400 0.000000 4.271856 1.416939 3.749830 2.422615 3.663472 2.403783 5.018594 2.779569 6.501641 3.714555 7.678569 4.987485 2.857252 0.000000 2.394740 3.820840 1.374878 4.256420 3.658105 2.427884 3.744280 4.355130 4.761121 5.785428 5.981306 6.937197 1.377100 2.518855 0.000000 3.820840 2.394734 4.256420 1.374880 2.427886 3.658095 4.355521 3.744437 5.786164 4.761341 6.938032 5.982085 2.518852 1.377101 2.884123 0.000000 2.485448 3.795331 3.785291 2.434626 1.265378 4.233621 3.144694 4.832238 4.301730 6.155668 5.498255 7.344288 1.475162 2.512642 2.510328 1.504946 0.000000 3.795338 2.485455 2.434626 3.785297 4.233632 1.265377 4.832220 3.144055 6.155630 4.300872 7.343748 5.497203 2.512645 1.475163 1.504947 2.510331 2.969018 0.000000 1.462573 6.514896 3.901067 5.388739 3.018371 5.866442 1.235530 7.464024 1.508368 8.838306 2.548126 10.082989 2.453024 5.145237 3.517801 4.493658 3.083677 4.827802 0.000000 6.515001 1.462573 5.388871 3.901054 5.866498 3.018496 7.464156 1.235529 8.838760 1.508372 10.083156 2.548113 5.145299 2.453028 4.493743 3.517798 4.827792 3.083685 7.537795 0.000000 4.962261 10.384715 7.284131 8.892786 6.187167 9.650287 4.467716 11.187575 2.552711 12.718368 1.542395 13.916458 6.257513 9.012092 7.266552 8.224875 6.741907 8.674503 3.907438 11.376923 0.000000 10.384119 4.962393 8.890722 7.285884 9.651265 6.184747 11.186994 4.467822 12.718270 2.552709 13.915854 1.542395 9.011553 6.257328 8.223553 7.267229 8.674879 6.740464 11.376312 3.907436 15.250330 0.000000 2.768674 7.972155 5.499424 6.375813 3.619397 7.554042 3.055911 8.633655 1.109551 10.286029 2.191608 11.402016 3.941100 6.602731 5.138963 5.726823 4.225116 6.449983 2.110644 8.888282 2.781551 12.790811 0.000000 2.491617 8.176664 4.654791 7.146519 4.597500 7.132446 3.259675 8.665745 1.106126 10.375370 2.207533 11.478970 3.905978 6.761423 4.745519 6.207308 4.754998 6.220054 2.141555 8.984190 2.832819 12.850731 1.764943 0.000000 8.177101 2.492115 7.146272 4.656204 7.133523 4.596863 8.666320 3.259890 10.376349 1.106123 11.479706 2.207532 6.761855 3.906445 6.207358 4.746459 6.220892 4.754904 8.984595 2.141516 12.852017 2.832794 10.432588 10.667362 0.000000 7.970398 2.767969 6.373587 5.499098 7.553031 3.617087 8.631662 3.055573 10.284329 1.109556 11.399678 2.191600 6.601046 3.939856 5.724857 5.138038 6.448762 4.223191 8.886367 2.110725 12.788838 2.781551 10.490982 10.429976 1.764935 0.000000 4.018750 9.160895 5.878861 8.073736 5.651328 8.190086 3.045732 10.170989 2.177979 11.451212 1.106772 12.744219 5.169707 7.826538 5.965805 7.243395 5.874843 7.334384 2.817446 10.216176 2.184588 13.978166 3.101577 2.552311 11.588077 11.369988 0.000000 4.156088 8.914800 6.522125 7.340470 4.838980 8.501391 2.760302 10.088793 2.172432 11.306442 1.105339 12.613759 5.144225 7.628362 6.230430 6.775968 5.399273 7.471895 2.747621 10.071386 2.186514 13.859146 2.552298 3.106584 11.306091 11.360600 1.769943 0.000000 8.913944 4.156034 7.338415 6.523223 8.501818 4.836624 10.087940 2.760286 11.305993 2.172439 12.612789 1.105339 7.627538 5.143768 6.774501 6.230655 7.471795 5.397660 10.070510 2.747668 13.858704 2.186514 11.362121 11.304508 3.106588 2.552288 12.700677 12.693649 0.000000 9.161922 4.019462 8.073330 5.881496 8.192370 5.650201 10.172275 3.046233 11.453128 2.177970 12.745956 1.106771 7.827475 5.170512 7.243554 5.967555 7.336028 5.874608 10.217280 2.817361 13.980658 2.184590 11.373864 11.588816 2.552322 3.101568 12.954544 12.703400 1.769940 0.000000 5.901531 11.206650 8.132584 9.692886 7.038040 10.479779 5.087416 12.132224 3.515765 13.559565 2.194103 14.804792 7.152090 9.857630 8.138322 9.064768 7.609811 9.525879 4.731448 12.258330 1.104510 16.102791 3.801294 3.845734 13.651400 13.593656 2.525408 2.530368 14.777993 14.893154 0.000000 5.181649 10.475561 7.720100 8.755615 6.001506 9.975548 4.823819 11.223889 2.820895 12.823448 2.198843 13.976470 6.431258 9.117761 7.558143 8.212564 6.724261 8.922151 4.205800 11.451380 1.106135 15.345461 2.593745 3.198551 12.926455 12.988026 3.110486 2.551690 13.945013 13.952996 1.785061 0.000000 5.068466 10.685942 7.177281 9.382920 6.677900 9.707067 4.995440 11.295095 2.823571 12.950314 2.202653 14.092637 6.449615 9.283799 7.337203 8.604010 7.113326 8.804139 4.251542 11.577542 1.106337 15.451652 3.137351 2.654029 13.174427 12.994556 2.556590 3.114177 13.948250 14.181054 1.785087 1.787069 0.000000 11.206201 5.901746 9.690712 8.134703 10.481131 7.035496 12.131837 5.087580 13.559718 3.515760 14.804449 2.194100 9.857226 7.152018 9.063455 8.139242 9.526502 7.608343 12.257904 4.731439 16.103117 1.104509 13.595997 13.650287 3.845710 3.801293 14.890815 14.778759 2.530368 2.525404 16.984627 16.170385 16.271044 0.000000 10.685941 5.068823 9.381426 7.179482 9.708599 6.675936 11.295214 4.995654 12.950970 2.823563 14.092919 2.202655 9.283818 6.449819 8.603227 7.338333 8.805060 7.112365 11.577565 4.251503 15.452607 1.106337 12.997240 13.173895 2.653998 3.137353 14.179477 13.949582 3.114179 2.556598 16.271743 15.522484 15.729335 1.785085 0.000000 10.473923 5.181403 8.752653 7.721064 9.975520 5.998475 11.222065 4.823712 12.821989 2.820904 13.974279 2.198845 9.116277 6.430445 8.210381 7.558038 8.921616 6.722146 11.449637 4.205851 15.343734 1.106135 12.988635 12.923851 3.198528 2.593756 13.948896 13.943849 2.551691 3.110489 16.168214 15.517339 15.519828 1.785062 1.787069 0.000000 2.302462 5.729060 0.996109 6.066713 4.788406 3.759973 3.888013 5.971418 4.163280 7.522686 5.292286 8.583268 2.472085 4.463147 1.947295 4.723986 3.942843 3.287921 3.330819 6.266156 6.419285 9.848672 4.800819 3.767087 8.040358 7.342702 5.078814 5.847765 8.263980 8.947046 7.274882 6.893008 6.245021 10.640755 10.325991 9.736124 0.000000 5.729060 2.302461 6.066718 0.996109 3.759968 4.788402 5.971809 3.888562 7.523604 4.164242 8.584468 5.294169 4.463145 2.472094 4.723991 1.947300 3.287923 3.942855 6.266014 3.330805 9.850552 6.421338 7.344890 8.040491 3.768649 4.800841 8.947182 8.265860 5.849145 5.081544 10.642711 9.738977 10.327282 7.277271 6.247462 6.894378 6.625549 0.000000 C14H16O8 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 0 296.1449999999998 AuxInfo=1/0/N:21,22,11,12,9,10,19,20,15,17,18,16,13,14,7,8,3,5,6,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,12)(10,11)(13,14)(15,16)(17,20)(18,19)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,16.1,18.1,19.1/rA:38OOOOO1O1O1O1CCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s1;s2;s3s13;s4s14;s5s13s16;s6s14s15;s1s7s9;s2s8s10;s11;s12;s9;s9;s10;s10;s11;s11;s12;s12;s21;s21;s21;s22;s22;s22;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8484108 0.1032110 0.0960775 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69888 LenC2= 10439 LenP2D= 32498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.17D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1142.90819398769 -1143.02360540287 -0.115411415178 -1143.23429565954 -0.210690256672 -1141.96472272662 1.269572932919 -1143.36977631446 -1.405053587839 -1143.45045328302 -0.080676968563 -1143.47071649738 -0.020263214358 -1143.47151065281 -0.000794155426 -1143.47163307246 -0.000122419654 -1143.47166438874 -0.000031316276 -1143.47166501570 -0.000000626966 -1143.47181198269 -0.000146966992 -1143.47181122147 0.000000761219 -1143.47180647229 0.000004749185 -1143.47181440968 -0.000007937392 -1143.47181562747 -0.000001217793 -1143.47181563747 -0.000000009998 -1143.47181563782 -0.000000000348 -1143.47181563791 -0.000000000090 -1143.47181563793 -0.000000000016 -1143.47181564 20 1.138358045628e+03 -6.234787544925e+03 2.174188278139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 5.51D+02 1.58D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 4.14D+02 3.21D+00. 114 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.09D+00 2.05D-01. 114 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.53D-03 7.30D-03. 83 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.02D-06 1.10D-04. 17 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 5.04D-11 4.76D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.63D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 559 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.072 -24.477 182.050 9.813 -1.708 121.068 423.084 -180.028 547.830 45.181 -27.684 243.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3557.500S 2018-02-19T15:38:42.000+01:00 -18.83916 -18.83916 -18.83721 -18.83721 -18.79215 -18.79215 -18.78720 -18.78720 -10.05598 -10.05598 -10.02654 -10.02652 -10.01756 -10.01754 -9.99867 -9.99864 -9.93062 -9.93062 -9.90998 -9.90996 -9.89474 -9.89473 -1.04275 -1.03993 -1.02175 -1.02015 -0.98056 -0.97897 -0.96614 -0.96358 -0.79774 -0.74905 -0.74216 -0.71922 -0.67831 -0.67252 -0.65309 -0.61973 -0.59641 -0.57622 -0.55477 -0.55424 -0.53289 -0.52988 -0.49695 -0.48622 -0.46845 -0.46346 -0.44695 -0.44307 -0.43821 -0.42801 -0.41915 -0.40621 -0.39928 -0.39559 -0.39191 -0.39173 -0.38515 -0.37824 -0.37481 -0.36347 -0.35744 -0.34885 -0.34821 -0.34759 -0.34429 -0.34214 -0.32682 -0.32619 -0.31359 -0.31346 -0.30645 -0.30310 -0.30104 -0.30075 -0.26484 -0.26041 -0.24738 -0.23864 -0.23792 -0.22486 -0.16488 -0.07744 -0.07281 -0.04711 -0.04383 -0.01149 0.01251 0.05753 0.05913 0.06923 0.07516 0.07713 0.09161 0.09356 0.10734 0.11150 0.11248 0.11855 0.13477 0.13726 0.13957 0.14501 0.15091 0.16028 0.16512 0.16673 0.16692 0.17796 0.17881 0.18134 0.18895 0.19674 0.20307 0.20615 0.21302 0.21779 0.22672 0.22838 0.23452 0.23699 0.25010 0.26299 0.26532 0.26561 0.27057 0.27735 0.27767 0.28311 0.29080 0.29202 0.30053 0.30171 0.31604 0.31960 0.33062 0.33547 0.34869 0.35025 0.36480 0.36518 0.36930 0.37071 0.37697 0.38022 0.38591 0.40569 0.42462 0.43192 0.43302 0.43624 0.44201 0.46175 0.46850 0.47049 0.47168 0.48084 0.50771 0.50982 0.51670 0.51955 0.52987 0.53184 0.55003 0.56612 0.57289 0.60354 0.62772 0.63588 0.64423 0.65006 0.68512 0.69175 0.69932 0.70592 0.72004 0.72146 0.73156 0.77846 0.78598 0.82359 0.83093 0.84100 0.85475 0.86147 0.86609 0.86957 0.88281 0.88896 0.89477 0.91003 0.92919 0.93184 0.93867 0.94219 0.94943 0.96315 0.98020 0.99669 1.00987 1.01218 1.02902 1.04097 1.05066 1.05429 1.06936 1.07009 1.08217 1.09786 1.09935 1.10032 1.12124 1.12561 1.13683 1.17595 1.20091 1.20372 1.25652 1.25993 1.39590 1.40879 1.60523 1.65055 1.66890 1.67677 1.68472 1.74624 1.76955 1.79806 22.22658 22.37130 22.37199 22.48218 22.52995 22.52996 22.54312 22.56209 22.61655 22.61689 22.63869 22.64425 22.66127 22.70891 41.45288 41.48515 41.51028 41.51254 41.51457 41.51976 41.53040 41.56332 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 O O O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.325464 -0.325460 -0.338608 -0.338615 -0.148462 -0.148461 -0.169279 -0.169295 -0.478150 -0.478049 -0.346129 -0.346089 0.176531 0.176536 0.015597 0.015569 0.071072 0.070998 0.240513 0.240438 -0.681442 -0.681461 0.262273 0.241379 0.241302 0.262355 0.210844 0.232049 0.232046 0.210830 0.226988 0.213828 0.209224 0.226983 0.209221 0.213833 0.387275 0.387282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O O O O O C C C C C C C C C C C C C C -0.325464 -0.325460 0.048667 0.048667 -0.148462 -0.148461 -0.169279 -0.169295 0.025502 0.025607 0.096764 0.096787 0.176531 0.176536 0.015597 0.015569 0.071072 0.070998 0.240513 0.240438 -0.031402 -0.031424 0.00000 -1.53422757e-04 -4.93420758e-04 1.64527310e-04 2.70072173e+02 -2.44770092e+01 1.82050054e+02 9.81267824e+00 -1.70772763e+00 1.21068225e+02 -4.5928 -0.0012 -0.0010 -0.0003 1.6945 8.3924 13.1927 24.2525 24.6228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1903 23.9720 24.6206 46.2418 51.3415 56.2827 60.1681 83.9688 93.1823 95.5226 106.8125 114.0325 131.9455 149.5541 167.3216 226.5392 234.3061 235.2247 239.7243 262.9591 288.6735 309.8599 312.4019 321.5122 345.4980 346.6886 354.0073 397.4051 397.6740 446.1336 475.9241 513.3157 525.7709 544.3064 560.3448 568.9512 572.1747 623.6571 661.6550 687.1791 737.0837 737.7923 755.1307 766.7496 798.5708 809.0779 846.0661 865.4842 866.5082 890.6636 898.1273 937.3223 989.7009 1021.9078 1023.2382 1042.7422 1059.4923 1061.5763 1100.3109 1100.4753 1118.5816 1120.5123 1148.9626 1184.5808 1219.8413 1219.9328 1255.2832 1280.1031 1282.0882 1287.2169 1295.9239 1296.8378 1359.9906 1360.2011 1378.5423 1383.6149 1395.5685 1395.6155 1435.0012 1435.0402 1474.8292 1474.8494 1479.9467 1479.9924 1486.5962 1486.6081 1556.0022 1562.3620 1590.0781 1639.0048 1708.9583 1709.2917 2977.4202 2977.4556 2985.0038 2985.0294 3001.8898 3001.9016 3036.9880 3036.9957 3055.7523 3055.7583 3080.2635 3080.2876 3081.7220 3081.7343 3494.3466 3494.6293 3.8675 4.2648 4.5669 2.2580 1.8347 6.1761 3.7667 7.5342 2.9617 3.3713 8.0784 7.1561 6.6888 5.8390 6.2524 3.9995 1.1147 1.1458 5.4078 6.7136 6.4172 6.1448 9.7820 8.5917 3.6847 4.2756 8.5465 5.9131 9.4530 4.0463 9.8542 2.5612 3.0233 2.3496 4.1455 1.6428 1.9250 10.9642 7.6398 7.3818 1.1907 1.2104 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