Gaussian 09 GINC-KIMIK2063 CBGUSER 000097450 EM64L-G09RevD.01 27-Jun-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 380.71330319999976 0 1 AuxInfo=1/0/N:26,25,18,19,20,22,23,17,14,15,12,16,21,9,13,10,11,24,1,3,8,5,6,7,4,2/E:(3,4)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1,24.1/rA:39ClSFOO1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;s8s9;s8;s11;s1s9;s9;s11s13;s14;s10;s12;s12;s16s17;s2;s18s21;s19s21;s4s5s16;s4;s25;s14;s15;s17;s18;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-398.inp" -scrdir="/scratch/" chk=000097450.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 000097450 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 35 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 1 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 4 4 5 8 8 9 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 25 25 25 26 26 26 13 3 6 7 21 24 25 24 10 11 10 13 14 17 12 15 18 19 15 16 27 28 20 24 20 29 22 30 23 31 32 22 23 33 34 26 35 36 37 38 39 1.7339 1.5884 1.4499 1.45 1.7462 1.3682 1.4317 1.2382 1.3464 1.3527 1.4106 1.4014 1.4053 1.3922 1.4438 1.3801 1.3964 1.3964 1.3874 1.3919 1.0868 1.0853 1.3894 1.4542 1.3971 1.0887 1.3949 1.0867 1.3948 1.0874 1.0864 1.3949 1.3948 1.0864 1.0863 1.5139 1.0956 1.0954 1.0936 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 6 6 7 24 10 10 10 13 8 8 9 8 8 12 11 11 18 1 1 9 9 9 16 11 11 13 14 14 20 10 10 20 12 12 22 12 12 23 16 16 17 2 2 22 18 18 21 19 19 21 4 4 5 4 4 4 26 26 35 25 25 25 37 37 38 2 2 2 2 2 2 4 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 7 21 7 21 21 25 11 13 14 14 9 17 17 12 15 15 18 19 19 9 15 15 16 27 27 13 28 28 20 24 24 20 29 29 22 30 30 23 31 31 17 32 32 22 23 23 21 33 33 21 34 34 5 16 16 26 35 36 35 36 36 37 38 39 38 39 39 105.2206 105.2202 107.4509 122.4722 107.816 107.8187 116.8644 118.2146 118.0881 120.3331 121.5788 121.8494 120.0911 118.0595 114.8588 124.1135 121.0277 120.1011 120.1129 119.786 123.3158 116.4923 120.1918 120.3962 121.0194 118.5844 117.5425 122.5591 119.8776 119.5798 120.3182 120.102 121.622 119.7428 118.6352 120.1011 122.407 117.4673 120.1119 121.7824 118.103 120.0093 122.6365 117.3542 119.9931 120.0097 119.9972 120.0031 118.7179 121.274 120.0006 118.7064 121.2923 123.9841 111.5772 124.4386 109.0082 109.379 109.382 109.8334 109.8348 109.388 110.9652 110.5981 110.5926 108.855 108.8522 106.8636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3 3 6 6 7 7 25 25 24 24 24 11 11 10 10 13 13 14 14 10 10 14 14 10 10 13 13 8 8 9 9 8 8 15 15 8 8 12 12 11 11 19 19 11 11 18 18 1 1 9 9 9 9 27 27 14 14 24 24 14 14 20 20 10 10 29 29 12 12 30 30 12 12 31 31 2 2 23 23 2 2 22 22 4 4 4 35 35 35 36 36 36 2 2 2 2 2 2 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 21 21 21 21 21 21 24 24 25 25 25 10 10 11 11 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 24 24 24 24 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 26 22 23 22 23 22 23 5 16 26 35 36 9 17 12 15 8 17 8 17 1 15 1 15 16 27 16 27 20 29 20 29 18 19 18 19 13 28 13 28 22 30 22 30 23 31 23 31 11 28 11 28 20 24 20 24 17 32 17 32 4 5 4 5 16 32 16 32 21 33 21 33 21 34 21 34 18 33 18 33 19 34 19 34 37 38 39 37 38 39 37 38 39 -90.0042 90.014 22.956 -157.0258 157.0348 -22.947 0.0113 -179.9437 179.9955 -59.9 59.8876 0.0093 -179.9959 -179.9424 -0.0212 0.0012 -179.9937 179.9952 0.0004 179.9176 -0.001 -0.0763 -179.995 0.0044 -179.9906 179.9982 0.0033 -179.9963 0.0012 -0.0013 179.9962 149.9337 -30.036 -29.9902 150.0401 0.0212 178.359 179.9378 -1.7244 -179.9641 -1.8127 0.0057 178.1571 179.97 -0.6397 0.0001 179.3905 -179.9335 1.6823 -0.0094 -178.3937 -0.0082 -179.9219 179.9869 0.0732 0.0072 -179.9947 179.9211 -0.0809 179.8662 -0.0886 -0.0471 179.9981 -0.0025 179.9994 -180.0 0.0019 -0.0026 179.1991 -178.2437 0.9581 -0.0091 -179.7237 -179.4216 0.8638 -179.9881 0.8309 -0.0063 -179.1873 179.994 -0.299 0.0122 179.7193 -179.9982 -59.0856 59.0963 60.1781 -178.9092 -60.7273 -60.1701 60.7426 178.9245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 211 234 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 39 39 39 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= 18145 NPrTT= 92389 LenC2= 13131 LenP2D= 40517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.22D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00217 0.00583 0.01171 0.01376 0.01748 0.01947 0.01959 0.02028 0.02038 0.02104 0.02108 0.02117 0.02127 0.02141 0.02142 0.02147 0.02153 0.02156 0.02156 0.02160 0.02166 0.02178 0.02184 0.02206 0.02251 0.02284 0.02321 0.02361 0.05401 0.05561 0.05683 0.05827 0.05942 0.09684 0.11396 0.13548 0.13611 0.15012 0.15533 0.15977 0.15995 0.16000 0.16001 0.16004 0.16009 0.16035 0.16056 0.16233 0.18200 0.20282 0.22015 0.22063 0.22483 0.23513 0.23558 0.23866 0.24434 0.24699 0.24734 0.24916 0.25000 0.25004 0.25014 0.25025 0.25079 0.25233 0.25310 0.26294 0.26761 0.27718 0.31268 0.32036 0.32408 0.34168 0.34201 0.34237 0.34448 0.34480 0.34986 0.35148 0.35198 0.35240 0.35256 0.35266 0.35374 0.36379 0.38224 0.39513 0.40197 0.40980 0.42017 0.42334 0.43591 0.44344 0.45011 0.45621 0.45909 0.46359 0.46490 0.46569 0.47036 0.47101 0.48565 0.50884 0.51696 0.53670 0.56552 0.68889 0.88729 0.95875 RFO step: Lambda=-4.77841149D-08. 1 2 3 0.00162195 0.00000204 0.00000000 0.00000179 0.00000001 0.00000001 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 3.43177 3.51362 3.03689 3.03609 3.53029 2.63371 2.82939 2.37318 2.60742 2.56053 2.75167 2.70739 2.69005 2.70779 2.82277 2.72070 2.68822 2.69051 2.62389 2.64857 2.06822 2.06144 2.71198 2.82682 2.63141 2.06671 2.66310 2.06605 2.65818 2.06538 2.06519 2.65201 2.65569 2.06763 2.06770 2.88071 2.08782 2.08801 2.08838 2.08505 2.08500 1.84743 1.84785 1.70308 2.13929 1.93354 1.93519 2.02331 2.07866 2.01341 2.08675 2.18302 2.14937 2.06258 2.07124 2.03365 2.12749 2.12203 2.13548 2.07040 2.07729 2.09110 2.07004 2.12204 2.09946 2.10477 2.07896 2.07539 2.11956 2.08821 2.10166 2.05703 2.12450 2.10867 2.04896 2.12556 2.11094 2.11429 2.05795 2.11426 2.05778 2.11114 2.09860 2.07145 2.11313 2.05708 2.06190 2.16418 2.05104 2.12037 2.11171 2.04862 2.12209 2.11242 2.15145 1.95164 2.18010 1.86398 1.88708 1.88598 1.96851 1.96737 1.88769 1.91339 1.93808 1.93750 1.88946 1.88969 1.89442 -1.57409 1.57449 0.34916 -2.78544 2.78491 -0.34970 -0.00088 3.13970 -3.11088 -0.98796 1.05137 0.00038 -3.14079 -3.13859 -0.00145 0.00066 -3.14136 3.14098 -0.00104 3.13927 -0.00064 -0.00098 -3.14089 0.00115 -3.14029 3.14135 -0.00010 3.14146 0.00018 0.00027 -3.14101 -3.09175 0.04526 0.05427 -3.09190 0.00144 -3.13374 3.13836 0.00318 -3.13818 0.00543 0.00802 -3.13156 3.13769 -0.00153 -0.00833 3.13564 -3.14027 -0.00497 -0.00033 3.13496 -0.00050 3.14122 3.14095 -0.00051 -0.00029 3.14149 3.14117 -0.00024 -3.13396 0.00661 0.00776 -3.13485 0.00039 -3.14139 -3.14153 -0.00012 -0.00578 -3.13512 3.13386 0.00452 0.00636 3.13707 -3.13768 -0.00698 -3.13021 -0.00080 0.00395 3.13336 3.12991 -0.00086 -0.00423 -3.13500 -3.13940 -1.05237 1.05682 1.07321 -3.12294 -1.01375 -1.07083 1.01620 3.12540 0.00005 -0.00001 -0.00009 -0.00009 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00108 -0.00110 -0.00099 -0.00100 -0.00103 -0.00105 0.00001 -0.00003 -0.00074 -0.00077 -0.00076 -0.00004 0.00013 0.00026 -0.00006 0.00006 -0.00011 0.00001 -0.00015 -0.00010 0.00003 -0.00006 0.00007 0.00011 0.00010 0.00007 0.00005 -0.00005 -0.00007 0.00011 0.00009 0.00007 0.00012 0.00039 0.00044 0.00014 0.00014 -0.00019 -0.00020 -0.00007 0.00001 -0.00012 -0.00004 -0.00002 -0.00005 0.00003 0.00000 0.00001 0.00001 -0.00012 -0.00012 -0.00002 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00005 -0.00005 0.00030 0.00027 0.00032 0.00029 -0.00001 -0.00001 0.00001 0.00001 0.00014 0.00002 0.00006 -0.00006 0.00004 -0.00002 0.00007 0.00002 -0.00009 0.00004 -0.00007 0.00005 0.00000 0.00005 -0.00002 0.00004 -0.00007 -0.00007 -0.00009 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00006 0.00006 -0.00004 -0.00012 -0.00016 -0.00029 0.00002 -0.00009 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00000 0.00002 0.00000 0.00002 -0.00004 -0.00002 0.00000 0.00000 0.00006 0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00004 0.00000 -0.00001 0.00004 0.00004 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00017 -0.00023 -0.00003 0.00004 -0.00012 0.00015 0.00002 -0.00001 -0.00004 -0.00003 0.00006 0.00003 -0.00006 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00001 -0.00007 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00000 -0.00013 0.00013 -0.00001 -0.00002 0.00004 -0.00001 -0.00006 0.00007 -0.00004 -0.00010 0.00014 -0.00003 0.00010 -0.00007 0.00005 0.00010 -0.00014 0.00004 0.00001 -0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00005 0.00012 -0.00011 0.00009 -0.00004 0.00003 -0.00003 -0.00005 0.00002 -0.00001 0.00004 -0.00281 -0.00291 -0.00267 -0.00277 -0.00258 -0.00269 0.00021 0.00013 -0.00270 -0.00287 -0.00288 -0.00005 0.00000 0.00022 0.00005 -0.00002 -0.00007 -0.00009 -0.00014 0.00005 0.00010 0.00012 0.00017 0.00006 0.00005 -0.00001 -0.00003 0.00007 0.00004 0.00012 0.00009 0.00009 0.00015 0.00026 0.00032 0.00003 0.00004 -0.00015 -0.00014 0.00008 0.00013 0.00002 0.00007 -0.00006 -0.00004 0.00000 0.00002 -0.00006 -0.00007 -0.00010 -0.00012 0.00004 0.00004 0.00005 0.00005 -0.00006 -0.00003 -0.00006 -0.00004 0.00018 0.00009 0.00018 0.00009 -0.00002 -0.00005 0.00001 -0.00001 -0.00001 -0.00010 -0.00006 -0.00015 -0.00002 -0.00012 -0.00004 -0.00014 -0.00013 -0.00003 -0.00002 0.00008 0.00014 0.00024 0.00003 0.00013 -0.00027 -0.00024 -0.00024 -0.00014 -0.00012 -0.00012 -0.00007 -0.00004 -0.00004 3.43184 3.51359 3.03676 3.03593 3.52999 2.63373 2.82930 2.37317 2.60744 2.56053 2.75164 2.70740 2.69004 2.70785 2.82276 2.72071 2.68822 2.69053 2.62384 2.64855 2.06822 2.06144 2.71204 2.82683 2.63137 2.06671 2.66306 2.06605 2.65814 2.06538 2.06518 2.65205 2.65573 2.06764 2.06770 2.88074 2.08785 2.08800 2.08838 2.08503 2.08499 1.84761 1.84762 1.70305 2.13933 1.93342 1.93533 2.02334 2.07865 2.01338 2.08672 2.18309 2.14940 2.06252 2.07127 2.03367 2.12748 2.12203 2.13550 2.07038 2.07730 2.09103 2.07007 2.12208 2.09946 2.10476 2.07897 2.07539 2.11954 2.08824 2.10169 2.05704 2.12446 2.10867 2.04883 2.12569 2.11093 2.11427 2.05798 2.11425 2.05772 2.11122 2.09857 2.07135 2.11327 2.05704 2.06200 2.16411 2.05108 2.12047 2.11157 2.04866 2.12211 2.11237 2.15141 1.95165 2.18013 1.86397 1.88703 1.88611 1.96840 1.96746 1.88765 1.91341 1.93805 1.93745 1.88948 1.88968 1.89446 -1.57690 1.57157 0.34650 -2.78821 2.78233 -0.35238 -0.00067 3.13983 -3.11358 -0.99083 1.04849 0.00033 -3.14079 -3.13837 -0.00140 0.00063 -3.14144 3.14089 -0.00118 3.13932 -0.00055 -0.00085 -3.14072 0.00122 -3.14025 3.14134 -0.00013 3.14153 0.00022 0.00039 -3.14092 -3.09167 0.04540 0.05453 -3.09158 0.00147 -3.13369 3.13821 0.00305 -3.13810 0.00556 0.00803 -3.13149 3.13762 -0.00157 -0.00834 3.13565 -3.14032 -0.00504 -0.00043 3.13485 -0.00046 3.14126 3.14100 -0.00046 -0.00034 3.14145 3.14111 -0.00027 -3.13378 0.00670 0.00794 -3.13476 0.00036 -3.14144 -3.14152 -0.00014 -0.00579 -3.13522 3.13380 0.00437 0.00634 3.13695 -3.13772 -0.00712 -3.13033 -0.00084 0.00394 3.13344 3.13005 -0.00062 -0.00420 -3.13488 -3.13967 -1.05261 1.05658 1.07307 -3.12306 -1.01386 -1.07090 1.01616 3.12535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000012 0.009879 0.001622 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.045102e-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 2 2 2 4 4 5 8 8 9 9 9 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 25 25 25 26 26 26 13 3 6 7 21 24 25 24 10 11 10 13 14 17 12 15 18 19 15 16 27 28 20 24 20 29 22 30 23 31 32 22 23 33 34 26 35 36 37 38 39 1.816 1.8593 1.6071 1.6066 1.8681 1.3937 1.4972 1.2558 1.3798 1.355 1.4561 1.4327 1.4235 1.4329 1.4937 1.4397 1.4225 1.4238 1.3885 1.4016 1.0945 1.0909 1.4351 1.4959 1.3925 1.0937 1.4093 1.0933 1.4066 1.093 1.0929 1.4034 1.4053 1.0941 1.0942 1.5244 1.1048 1.1049 1.1051 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 6 6 7 24 10 10 10 13 8 8 9 8 8 12 11 11 18 1 1 9 9 9 16 11 11 13 14 14 20 10 10 20 12 12 22 12 12 23 16 16 17 2 2 22 18 18 21 19 19 21 4 4 5 4 4 4 26 26 35 25 25 25 37 37 38 2 2 2 2 2 2 4 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 7 21 7 21 21 25 11 13 14 14 9 17 17 12 15 15 18 19 19 9 15 15 16 27 27 13 28 28 20 24 24 20 29 29 22 30 30 23 31 31 17 32 32 22 23 23 21 33 33 21 34 34 5 16 16 26 35 36 35 36 36 37 38 39 38 39 39 105.8501 105.8738 97.5795 122.5723 110.7836 110.8779 115.9274 119.0983 115.3601 119.5617 125.0781 123.1499 118.177 118.6731 116.5198 121.8964 121.5833 122.3539 118.6254 119.0202 119.8112 118.6046 121.5842 120.29 120.5946 119.1155 118.9111 121.442 119.6459 120.416 117.8593 121.7247 120.818 117.3966 121.7854 120.948 121.1401 117.9118 121.1381 117.9022 120.9596 120.2411 118.6852 121.0736 117.8618 118.1385 123.9984 117.5158 121.4882 120.9922 117.3775 121.587 121.0325 123.2689 111.8206 124.9105 106.798 108.1217 108.0589 112.7875 112.7221 108.1567 109.629 111.0436 111.0104 108.2579 108.2712 108.5423 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3 3 6 6 7 7 25 25 24 24 24 11 11 10 10 13 13 14 14 10 10 14 14 10 10 13 13 8 8 9 9 8 8 15 15 8 8 12 12 11 11 19 19 11 11 18 18 1 1 9 9 9 9 27 27 14 14 24 24 14 14 20 20 10 10 29 29 12 12 30 30 12 12 31 31 2 2 23 23 2 2 22 22 4 4 4 35 35 35 36 36 2 2 2 2 2 2 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 21 21 21 21 21 21 24 24 25 25 25 10 10 11 11 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 12 12 12 12 15 15 15 15 18 18 18 18 19 19 19 19 15 15 15 15 16 16 16 16 20 20 20 20 24 24 24 24 20 20 20 20 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 26 26 26 26 26 26 26 26 22 23 22 23 22 23 5 16 26 35 36 9 17 12 15 8 17 8 17 1 15 1 15 16 27 16 27 20 29 20 29 18 19 18 19 13 28 13 28 22 30 22 30 23 31 23 31 11 28 11 28 20 24 20 24 17 32 17 32 4 5 4 5 16 32 16 32 21 33 21 33 21 34 21 34 18 33 18 33 19 34 19 34 37 38 39 37 38 39 37 38 -90.1889 90.2113 20.0056 -159.5941 159.5636 -20.0361 -0.0507 179.8916 -178.24 -56.6061 60.2388 0.0216 -179.9542 -179.828 -0.0829 0.0376 -179.9868 179.9649 -0.0595 179.8669 -0.0369 -0.0559 -179.9597 0.0661 -179.9254 179.9859 -0.0057 179.9924 0.0101 0.0155 -179.9668 -177.1445 2.593 3.1096 -177.153 0.0827 -179.5498 179.815 0.1824 -179.8042 0.3112 0.4593 -179.4252 179.7762 -0.0877 -0.4774 179.6587 -179.9239 -0.2847 -0.019 179.6203 -0.0285 179.9788 179.9632 -0.0295 -0.0164 179.9941 179.976 -0.0135 -179.5625 0.3787 0.4449 -179.6139 0.0223 -179.9885 -179.9962 -0.007 -0.3312 -179.6292 179.5569 0.259 0.3644 179.7406 -179.7759 -0.3997 -179.3477 -0.0461 0.2265 179.5282 179.3305 -0.0494 -0.2426 -179.6225 -179.8745 -60.2964 60.5516 61.4905 -178.9313 -58.0833 -61.3541 58.2241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 380.71330319999976 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97483 1.00902 1.09424 0.92045 1.80229 1.78430 1.80183 0.22672 0.22824 0.22736 0.92438 0.69504 0.91191 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0.72894 0.96301 0.82377 0.80309 0.06436 -0.07395 0.25060 1.17432 0.81383 0.74963 0.61010 0.92625 0.97124 0.73541 0.10563 0.20104 0.20625 1.17425 0.81388 0.74885 0.50802 0.92768 0.95042 0.79114 0.03053 0.14945 0.21501 1.17426 0.81377 0.75754 0.43497 0.91242 0.94705 0.79659 -0.03661 -0.24911 0.22602 1.17434 0.81394 0.75392 0.54378 0.93377 0.94994 0.75127 -0.00807 0.18082 0.22493 1.17432 0.81395 0.75143 0.55768 0.92230 0.91217 0.80567 0.04249 0.19133 0.20335 1.17435 0.81393 0.75539 0.55661 0.93475 0.90201 0.79225 0.07951 0.14196 0.20837 1.17436 0.81392 0.75439 0.57478 0.94558 0.95166 0.73027 0.05843 0.12353 0.21733 1.17422 0.81388 0.74809 0.58422 0.84378 0.94159 0.89192 -0.05063 0.07889 0.20938 1.17435 0.81396 0.75297 0.54816 0.94663 0.89694 0.78394 0.03847 0.07587 0.18823 1.17436 0.81396 0.75419 0.54687 0.92607 0.91700 0.78406 -0.06274 0.16989 0.18000 1.17449 0.81378 0.80229 0.19004 0.92855 0.82007 0.75081 0.07569 0.10390 0.16700 1.17433 0.81424 0.74994 0.57099 0.68379 0.94832 0.98793 0.02153 0.07458 0.19973 1.17418 0.81434 0.72664 0.67367 0.92700 0.87239 0.93906 0.20335 0.12588 0.22568 0.50984 0.19428 0.51376 0.21142 0.51470 0.21454 0.51848 0.22521 0.51196 0.20265 0.51375 0.20090 0.51210 0.20289 0.51197 0.20170 0.51729 0.25393 0.51736 0.25379 0.51132 0.26818 0.51257 0.25791 0.51252 0.25812 7.4532 -0.5642 0.5691 7.4962 -206.3095 -159.7835 -165.6090 -26.1147 -3.6115 2.2882 -29.0755 17.4505 11.6250 -26.1147 -3.6115 2.2882 831.8858 -51.7335 5.7914 37.7354 -95.5755 44.5431 49.3500 -9.8326 4.8075 -3.1474 -24743.0456 -2424.5674 -340.0751 -1291.6618 -193.3597 -190.2620 13.9825 -18.1278 6.8387 -4316.6033 -3872.0085 -480.1862 -28.4429 -25.7202 -72.5670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 380.71330319999976 AuxInfo=1/0/N:26,25,18,19,20,22,23,17,14,15,12,16,21,9,13,10,11,24,1,3,8,5,6,7,4,2/E:(3,4)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1,24.1/rA:39ClSFOO1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;s8s9;s8;s11;s1s9;s9;s11s13;s14;s10;s12;s12;s16s17;s2;s18s21;s19s21;s4s5s16;s4;s25;s14;s15;s17;s18;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.666684 0.000000 10.056160 1.859329 0.000000 6.742517 13.195517 13.588805 0.000000 5.232123 13.256547 13.638067 2.332333 0.000000 9.974169 1.607051 2.769822 14.144543 13.994338 0.000000 10.679378 1.606628 2.769929 13.496836 13.814805 2.818493 0.000000 4.643269 6.836674 7.337380 6.382307 6.518853 7.775591 7.303992 0.000000 2.817344 8.982573 9.419439 4.843807 4.300251 9.699130 9.637905 2.494278 0.000000 4.137326 8.209399 8.671776 5.048744 5.154441 9.108660 8.676099 1.379789 1.456121 0.000000 4.107928 6.150545 6.664797 7.362558 7.127674 6.892049 6.878505 1.354972 2.835193 2.357572 0.000000 5.321587 4.657393 5.245022 8.751887 8.616400 5.435246 5.441128 2.423769 4.328412 3.703345 1.493743 0.000000 1.816016 8.392959 8.827126 6.172178 5.275369 8.919656 9.249356 2.827699 1.432688 2.441295 2.435911 3.815916 0.000000 3.180226 10.398089 10.811981 3.679501 2.877181 11.120000 11.016867 3.770103 1.423511 2.488364 4.256037 5.747937 2.534382 0.000000 2.764106 7.038755 7.503814 7.302940 6.613892 7.535981 7.961112 2.443422 2.462583 2.786757 1.439730 2.560621 1.388501 3.792170 0.000000 4.580762 11.056184 11.468367 2.393729 2.442339 11.914843 11.505888 4.228313 2.450177 2.849377 5.057038 6.496913 3.795005 1.401563 4.910618 0.000000 5.302434 9.078630 9.526687 4.162032 4.891260 10.113237 9.338525 2.413336 2.485103 1.432903 3.655285 4.833973 3.756902 2.846014 4.219612 2.451839 0.000000 5.549811 4.121692 4.737308 9.911616 9.533660 4.534612 5.246459 3.742193 5.250737 4.908382 2.555228 1.422545 4.396750 6.663051 3.009878 7.583527 6.147292 0.000000 6.585218 4.122236 4.738311 9.083316 9.294473 5.242930 4.541486 2.781650 5.141402 4.159647 2.509202 1.423756 4.944338 6.502771 3.835623 7.003198 4.957143 2.452710 0.000000 5.482479 10.451957 10.876753 2.769553 3.725752 11.451614 10.729565 3.694079 2.846127 2.456960 4.813338 6.108779 4.275249 2.461830 5.082487 1.435121 1.392484 7.359000 6.332314 0.000000 7.881963 1.868148 2.804176 11.391885 11.393421 2.864121 2.865399 5.013089 7.115148 6.375323 4.282483 2.789281 6.543888 8.531781 5.205479 9.215129 7.314991 2.404759 2.402432 8.669887 0.000000 6.923322 2.812463 3.552486 11.193997 10.913512 3.141319 4.107556 4.886941 6.618520 6.152226 3.845245 2.464046 5.805206 8.037910 4.418692 8.902126 7.294011 1.409252 2.838206 8.571277 1.403385 0.000000 7.785472 2.818013 3.557606 10.457353 10.700829 4.111014 3.150449 4.187751 6.529544 5.564955 3.813692 2.465148 6.233350 7.902267 5.022944 8.405802 6.310365 2.841536 1.406647 7.695939 1.405331 2.479931 0.000000 5.406999 12.549749 12.944163 1.393697 1.255833 13.390704 12.997419 5.724160 3.802042 4.345015 6.519475 7.974912 5.016626 2.482245 6.247561 1.495889 3.830343 9.022551 8.498624 2.560269 10.705714 10.360673 9.900639 0.000000 7.802759 14.688814 15.069564 1.497247 2.753268 15.622869 14.992396 7.867959 6.203196 6.522762 8.812961 10.221924 7.461908 4.929000 8.663612 3.776819 5.658143 11.352579 10.578853 4.265804 12.880182 12.653526 11.954305 2.451304 0.000000 9.127003 15.295217 15.679712 2.425860 4.242333 16.327473 15.452887 8.583949 7.250636 7.313322 9.663516 10.996024 8.595077 6.103702 9.700861 4.806544 6.226544 12.217704 11.176341 4.890075 13.541393 13.456209 12.505500 3.720956 1.524408 0.000000 2.765641 11.080296 11.477489 4.025072 2.537087 11.692565 11.800710 4.677720 2.193195 3.487474 4.944463 6.428798 2.813348 1.094455 4.192355 2.157536 3.940228 7.181924 7.325232 3.448439 9.213939 8.584723 8.704445 2.658489 5.037130 6.376581 0.000000 2.871214 6.824988 7.273619 8.280576 7.405632 7.111807 7.919507 3.428534 3.446251 3.877535 2.213894 2.811947 2.148571 4.678752 1.090868 5.888832 5.310334 2.706201 4.220644 6.151810 5.086153 4.057271 5.201957 7.159808 9.599906 10.694305 4.901974 0.000000 6.258549 8.735967 9.190620 4.828171 5.865443 9.886945 8.824858 2.599277 3.463845 2.165986 3.951510 4.863550 4.606038 3.939340 4.815964 3.456858 1.093657 6.258580 4.667099 2.177026 7.068502 7.257314 5.922163 4.733370 6.292788 6.636145 5.033676 5.885134 0.000000 4.882310 4.962697 5.511398 9.937806 9.304046 5.105484 6.201562 4.138681 5.131536 5.098379 2.806319 2.197165 4.039743 6.486665 2.697047 7.558477 6.450660 1.093309 3.454077 7.541310 3.389572 2.150302 3.934628 8.930922 11.329284 12.306327 6.848999 2.030374 6.733498 0.000000 6.740875 4.998195 5.545417 8.357880 8.803917 6.224669 5.161912 2.376910 4.868146 3.666010 2.673233 2.162872 4.983055 6.129086 4.109350 6.426802 4.196415 3.431565 1.092952 5.588559 3.407918 3.930744 2.180591 7.906207 9.853897 10.347711 7.053077 4.728159 3.744511 4.345817 0.000000 6.538379 11.184914 11.600432 2.395354 4.018498 12.258220 11.341665 4.580307 3.938543 3.454525 5.784685 7.002521 5.368091 3.438395 6.149771 2.181633 2.168924 8.304168 7.071843 1.092851 9.453018 9.462898 8.388024 2.764135 3.801161 4.120502 4.330587 7.226105 2.532628 8.551727 6.227259 0.000000 7.369989 2.928141 3.608435 12.100677 11.679736 2.691030 4.418337 5.875481 7.418813 7.088117 4.741500 3.462972 6.466113 8.820711 5.086010 9.770981 8.288572 2.189496 3.932120 9.531285 2.178982 1.094141 3.464027 11.203617 13.541423 14.400156 9.277112 4.520327 8.305778 2.492760 5.024772 10.454449 0.000000 8.751652 2.937474 3.616471 10.881807 11.328867 4.426682 2.705818 4.835025 7.279074 6.177044 4.696589 3.464409 7.131939 8.602808 5.990734 8.965757 6.722860 3.935506 2.188208 8.113937 2.181196 3.464055 1.094181 10.447524 12.375373 12.806785 9.471093 6.249024 6.170853 5.028433 2.542036 8.694535 4.355924 0.000000 7.758680 15.028733 15.509015 2.119299 2.667031 15.880964 15.364569 8.213726 6.401778 6.857084 9.079837 10.512843 7.578194 5.077205 8.826030 4.077838 6.111024 11.583095 10.952155 4.743551 13.205533 12.908567 12.337103 2.688608 1.104828 2.202068 5.037478 9.715448 6.812410 11.493143 10.279656 4.404573 13.759363 12.805634 0.000000 7.802367 15.032972 15.299812 2.118558 2.714788 15.956856 15.414318 8.220769 6.425373 6.866295 9.095101 10.524350 7.608764 5.106515 8.851704 4.093870 6.107532 11.609498 10.944963 4.739312 13.210924 12.929974 12.327924 2.713978 1.104927 2.201339 5.079499 9.744084 6.799824 11.534752 10.259322 4.385447 13.790481 12.785414 1.789504 0.000000 9.961666 16.393797 16.770749 3.397526 4.882220 17.415011 16.557583 9.664023 8.240071 8.377027 10.719289 12.069654 9.550931 7.031761 10.700032 5.790117 7.320244 13.273328 12.273749 5.972032 14.633873 14.526679 13.606945 4.581053 2.162629 1.105123 7.196360 11.671542 7.741232 13.330225 11.451079 5.224279 15.459159 13.911824 2.551047 2.549270 0.000000 9.329063 15.051582 15.332974 2.681453 4.680837 16.157237 15.174172 8.441142 7.297592 7.226206 9.572754 10.854931 8.672119 6.248427 9.709139 4.910302 6.062305 12.117215 10.947831 4.796014 13.329935 13.316088 12.247401 4.010466 2.179252 1.103360 6.626777 10.726464 6.368184 12.268641 10.078095 3.937073 14.286349 12.494558 3.116244 2.550303 1.789617 0.000000 9.293864 15.049637 15.544207 2.683079 4.653760 16.084463 15.125933 8.436404 7.278551 7.219467 9.560288 10.845906 8.646967 6.225957 9.687566 4.898496 6.067955 12.093982 10.957283 4.802190 13.326837 13.297436 12.258944 3.994332 2.178815 1.103334 6.595769 10.702233 6.383888 12.231468 10.101103 3.960465 14.258402 12.517608 2.549854 3.115470 1.789746 1.791370 0.000000 0.4509512 0.0517985 0.0471028 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= 266 266 266 266 266 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 18145 NPrTT= 92389 LenC2= 12973 LenP2D= 39748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.40D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 264 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2004.76042444884 -2004.59196295001 0.168461498833 -2005.25053355458 -0.658570604567 -2005.23374791119 0.016785643384 -2005.39917661281 -0.165428701617 -2005.50985378805 -0.110677175235 -2005.51405074141 -0.004196953359 -2005.51493613390 -0.000885392494 -2005.51501093982 -0.000074805919 -2005.51502672042 -0.000015780597 -2005.51507408888 -0.000047368464 -2005.51508556215 -0.000011473275 -2005.51507923350 0.000006328653 -2005.51508714695 -0.000007913446 -2005.51508750804 -0.000000361092 -2005.51508751433 -0.000000006292 -2005.51508751473 -0.000000000395 -2005.51508751472 0.000000000001 -2005.51508751473 -0.000000000009 -2005.51508751 19 2.000927567233e+03 -9.541318332295e+03 3.123991110857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 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. 2.93232378e+00 -2.21971807e-01 2.23912262e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016796968 0.032175611 -0.001952764 0.088330937 0.025829823 -0.015999915 -0.019064977 -0.063303101 0.114785144 -0.014534745 -0.017067622 0.000783820 0.016431606 0.023299983 -0.001162938 -0.086268053 0.145543661 0.012744505 -0.034584891 -0.113066299 -0.121286903 -0.021879863 -0.010314112 -0.001669231 0.024638638 0.022289208 -0.000655258 -0.004410559 -0.000387789 -0.000345370 0.000725846 -0.035681892 0.002271162 -0.004493197 0.002443008 -0.000211335 -0.028559957 -0.005434197 0.000684858 0.014031201 0.003323604 -0.000126646 0.016243932 0.029447138 -0.000721979 -0.003250657 0.013703510 -0.000708377 0.022663226 -0.028541678 0.001702266 -0.012041028 0.006961584 0.002254252 -0.006808263 -0.012034499 -0.006613309 -0.028712898 -0.032644016 0.001473401 0.042637677 0.004418319 0.009809347 -0.006300302 0.010379736 0.008672948 -0.000067760 -0.013227602 -0.004012968 -0.002131988 0.002638879 -0.000129861 0.028639401 -0.001949970 0.000183582 -0.007520571 -0.006452329 0.000232546 0.001880546 0.004717233 -0.000252406 -0.003420998 0.002214098 -0.000639080 -0.005229427 -0.001568616 0.000148402 0.004298711 0.003320367 0.001372647 0.006449057 0.000824559 0.000989777 0.006713254 0.000495832 0.000020534 -0.006362279 0.002330208 0.001185294 -0.004923739 -0.003947794 -0.002617250 0.002122555 0.006931208 -0.003666864 0.002073729 0.007385173 0.003052305 0.006183328 0.000951529 0.000005061 -0.000214413 -0.002689583 0.006139206 -0.000080049 -0.003313171 -0.005738607 0.145543661 0.029129335 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2005.61730643870 -2005.61731754917 -0.000011110471 -2005.61731750499 0.000000044178 -2005.61731759032 -0.000000085332 -2005.61731760935 -0.000000019030 -2005.61731763870 -0.000000029348 -2005.61731763942 -0.000000000719 -2005.61731763940 0.000000000016 -2005.61731763942 -0.000000000017 -2005.61731764 9 1.997913327770e+03 -9.392059316987e+03 3.051735566168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295864 IEndB= 295864 NGot= 402653184 MDV= 402465467 LenX= 402465467 LenY= 402373822 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737607 -88.342573 -24.258816 -18.821781 -18.812952 -18.812837 -18.774628 -14.033322 -10.045658 -10.011900 -9.995003 -9.993484 -9.983388 -9.970705 -9.968325 -9.966564 -9.965045 -9.962511 -9.958589 -9.957177 -9.956616 -9.949096 -9.946589 -9.943128 -9.939268 -9.908091 -9.216534 -7.933271 -7.042353 -7.028700 -7.027986 -5.953151 -5.951663 -5.950372 -1.061287 -1.022373 -0.998422 -0.944581 -0.931364 -0.910479 -0.840258 -0.833496 -0.811239 -0.766062 -0.746445 -0.733040 -0.730486 -0.713453 -0.710075 -0.673436 -0.631772 -0.621082 -0.599058 -0.596402 -0.571659 -0.564028 -0.541125 -0.519876 -0.512554 -0.508476 -0.488311 -0.470710 -0.467059 -0.456872 -0.452095 -0.450249 -0.436791 -0.432991 -0.427651 -0.422448 -0.419459 -0.418409 -0.407181 -0.404459 -0.396460 -0.388147 -0.382742 -0.374243 -0.364653 -0.358969 -0.351996 -0.348680 -0.346578 -0.345754 -0.331759 -0.328838 -0.321997 -0.315989 -0.311741 -0.300899 -0.292486 -0.287631 -0.284833 -0.283726 -0.277283 -0.276426 -0.272080 -0.256556 -0.246555 -0.242286 -0.240509 -0.157100 -0.135942 -0.109182 -0.100320 -0.083815 -0.075885 -0.046357 -0.044901 -0.029738 -0.016041 -0.002201 0.022770 0.038324 0.060594 0.069208 0.074350 0.082403 0.094403 0.094566 0.103727 0.119285 0.123656 0.127745 0.135520 0.137234 0.141477 0.148114 0.150912 0.156130 0.163665 0.167416 0.173799 0.177240 0.186250 0.190528 0.194628 0.200195 0.207365 0.219556 0.229637 0.230406 0.237224 0.239666 0.246547 0.253190 0.258349 0.261070 0.267982 0.271966 0.277755 0.278853 0.282508 0.286468 0.288310 0.289957 0.297171 0.308860 0.316525 0.318366 0.320035 0.324020 0.325272 0.337019 0.341334 0.345516 0.352857 0.360068 0.367928 0.369573 0.372983 0.374937 0.377345 0.379247 0.382789 0.390158 0.392215 0.400632 0.413549 0.419648 0.424264 0.427586 0.439126 0.443511 0.464003 0.472720 0.477410 0.481483 0.489610 0.500503 0.502983 0.508201 0.518095 0.528514 0.540098 0.565076 0.568774 0.584576 0.592494 0.600251 0.604778 0.607744 0.616158 0.640992 0.648097 0.658822 0.661034 0.662723 0.672842 0.681517 0.688928 0.701563 0.710653 0.713613 0.734092 0.744032 0.755343 0.768432 0.784380 0.793483 0.803123 0.813922 0.823984 0.828631 0.851654 0.853244 0.869731 0.891591 0.902525 0.904797 0.907332 0.926847 0.933827 0.939419 0.952556 0.955975 0.968072 0.973366 0.989800 1.012867 1.021850 1.035651 1.051807 1.054678 1.067283 1.069952 1.080026 1.087931 1.115145 1.127372 1.151128 1.178631 1.202190 1.223307 1.235988 1.261499 1.271141 1.300354 1.344763 1.348119 1.389691 1.423522 1.446626 1.457670 1.479821 1.656620 1.726327 1.740810 4.972342 5.024496 5.061317 5.846710 5.881937 5.904784 7.265190 8.838678 22.216876 22.361949 22.432878 22.476638 22.482442 22.501237 22.528174 22.561411 22.572772 22.597071 22.608363 22.644062 22.674285 22.680696 22.710025 22.727979 22.740953 22.761091 31.536937 41.392494 41.398243 41.499058 41.539896 52.849594 191.494136 217.749360 137.016804 121.098299 37.171948 29.115623 29.117812 29.117821 29.117066 22.044851 15.955680 15.954704 15.952707 15.954134 15.953451 15.959705 15.953826 15.952261 15.954016 15.954050 15.954043 15.952363 15.953242 15.953723 15.952788 15.954080 15.953637 15.956526 21.398299 18.407635 20.479155 20.497558 20.497911 17.469301 17.476901 17.477285 3.335703 2.482748 3.191848 2.808139 2.882174 1.791776 1.661612 2.150070 1.676156 1.778804 2.239375 1.739023 1.649778 1.687788 1.680681 2.255500 1.975817 1.554282 1.672262 1.755358 1.677915 1.663408 1.566768 1.622349 1.502517 1.552886 1.865407 2.434753 1.463015 1.694694 1.534550 1.152851 1.508831 2.382176 1.439724 1.559883 1.508274 1.123914 1.955336 1.649954 1.242036 1.611565 1.118317 1.687579 1.325531 1.563516 1.437842 1.577703 1.190879 1.465920 1.333959 2.965174 2.849898 2.071857 2.546938 2.406945 1.761835 1.969844 2.257057 1.821630 2.483280 1.314516 2.219162 1.344850 2.198063 2.189101 1.494365 3.277518 2.002368 1.824395 2.095534 1.475168 2.431564 2.747633 1.746607 1.993977 2.886257 3.035068 1.963702 2.252215 1.352231 1.858643 1.271651 1.266586 1.183238 1.243623 1.994989 1.391320 1.469874 1.445157 1.469779 1.461409 1.681412 1.436958 1.134113 1.574831 1.360388 1.348035 1.517333 1.181360 1.485133 1.716128 1.621634 1.607221 1.484536 1.245130 1.203476 1.475326 1.593856 1.678202 1.242045 1.751191 1.447959 1.928072 1.312627 1.475660 1.822012 1.588954 1.717921 1.424432 1.607832 1.327694 1.751770 1.390952 1.622330 1.819052 1.622526 1.812636 1.853175 1.782925 2.079361 2.141954 1.498559 1.568202 2.024609 2.192319 1.937398 2.071965 2.306740 2.059761 2.152832 1.682356 2.053957 2.301792 1.949436 1.873603 2.005167 2.390867 2.706708 1.586450 2.122558 1.871880 2.585326 2.360339 2.192185 2.695853 2.322335 2.182925 1.710532 2.554878 2.685659 2.885201 2.616250 2.440620 2.610319 3.221690 2.595831 2.962509 2.539317 2.539264 2.926124 2.226218 2.191486 2.319384 3.052983 2.494175 2.527654 2.539585 2.494437 2.603308 2.499583 2.494821 2.528942 2.530135 2.720842 2.457521 2.477190 2.531794 2.731233 2.556452 2.856273 2.827893 2.729352 2.910868 2.983882 3.204170 3.151446 2.960654 3.069010 3.048238 2.977294 3.003772 2.876801 2.984176 2.778203 3.050959 2.880170 2.894569 2.503024 2.929675 2.653790 2.796069 3.068469 2.906655 3.088284 2.970265 3.018719 3.007117 2.803949 2.863179 2.969611 3.135472 3.079529 2.928914 3.459232 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97506 1.00939 1.09423 0.92568 1.80113 1.78418 1.80190 0.22712 0.22870 0.22764 0.90585 0.68759 0.90955 0.90764 0.60286 0.95531 0.74109 1.22730 0.97834 1.00457 1.17403 0.53182 1.79810 1.79655 1.79504 0.20863 0.20749 0.20988 0.71873 0.71275 0.66159 0.44817 0.22666 0.47182 1.13116 0.86131 1.02633 0.95759 1.38855 1.38925 1.06898 0.54877 0.54430 0.42783 1.13240 0.85927 0.95020 0.90294 1.02203 1.14113 1.25099 0.22561 0.33229 0.46854 1.13254 0.85915 0.97587 0.86066 1.25720 1.09952 1.01692 0.39057 0.27311 0.37920 1.13290 0.85880 0.98970 1.01129 1.15256 0.96023 1.13751 0.43876 0.34947 0.44601 1.13291 0.85880 0.98990 1.01146 1.25120 0.88424 1.11448 0.49037 0.30850 0.43375 1.15972 0.83027 0.88196 0.77340 0.95565 1.13009 0.84646 -0.04441 0.23245 0.28407 1.17431 0.81376 0.75365 0.40753 0.93138 0.89559 0.79674 -0.20608 -0.26242 0.20811 1.17439 0.81377 0.76683 0.41337 0.87386 0.92683 0.77534 0.10590 0.05553 0.21186 1.17440 0.81381 0.76805 0.41405 0.91121 0.88819 0.76799 -0.08683 0.08299 0.21505 1.17440 0.81378 0.75924 0.46606 0.90715 0.92628 0.75641 -0.12916 -0.27231 0.21525 1.17450 0.81373 0.74148 0.76088 0.94664 0.78512 0.79693 0.03589 -0.06134 0.24488 1.17436 0.81386 0.75031 0.61648 0.91595 0.96485 0.73456 0.10036 0.19431 0.20894 1.17431 0.81394 0.74880 0.51838 0.92052 0.93319 0.78458 -0.00539 0.13293 0.22613 1.17435 0.81385 0.75406 0.48306 0.89124 0.93015 0.78593 -0.04637 -0.24010 0.22788 1.17439 0.81397 0.75490 0.55361 0.92931 0.93440 0.74935 -0.00310 0.17015 0.22720 1.17436 0.81398 0.75155 0.57572 0.91144 0.94647 0.75774 0.02606 0.15906 0.23405 1.17439 0.81395 0.75626 0.56848 0.93532 0.93981 0.73277 0.07651 0.13252 0.20961 1.17440 0.81397 0.75456 0.58781 0.94090 0.93373 0.73078 0.05825 0.11644 0.21879 1.17445 0.81385 0.75407 0.61455 0.76538 0.95160 0.85731 -0.05392 -0.02234 0.26495 1.17437 0.81400 0.75303 0.56132 0.94327 0.92361 0.75005 0.07449 0.03415 0.20482 1.17438 0.81400 0.75344 0.56791 0.91438 0.95403 0.74779 -0.05200 0.14335 0.20868 1.17458 0.81381 0.80064 0.24645 0.90950 0.80926 0.73750 0.07170 0.09477 0.17224 1.17445 0.81420 0.75148 0.60099 0.65048 0.94169 0.97992 0.03285 0.07881 0.19770 1.17421 0.81437 0.72587 0.68390 0.92049 0.86608 0.93553 0.20079 0.12523 0.22570 0.50506 0.19749 0.51225 0.23907 0.51115 0.21792 0.51641 0.24808 0.50655 0.19171 0.51015 0.20808 0.50605 0.20585 0.50605 0.20582 0.51237 0.25337 0.51264 0.25378 0.50679 0.27601 0.50859 0.26044 0.50856 0.26040 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 Cl S F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.011670 1.087445 -0.344071 -0.285415 -0.244731 -0.477238 -0.475596 -0.049647 0.487433 -0.117699 0.051106 0.382896 -0.238718 -0.473990 -0.247388 0.225961 -0.304181 -0.350432 -0.339615 -0.329639 -0.119903 -0.233115 -0.225944 0.169531 -0.222572 -0.672161 0.297458 0.248674 0.270927 0.235509 0.301743 0.281768 0.288099 0.288127 0.234263 0.233573 0.217201 0.230967 0.231042 0.00000 3.26123956e+00 -1.65676080e-01 -2.48801486e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2892 -0.4211 -0.6324 8.3240 -209.6957 -159.4242 -170.2527 -31.4185 0.7622 0.3880 -29.9049 20.3667 9.5382 -31.4185 0.7622 0.3880 969.4880 -50.5434 -21.8518 39.5364 -64.6846 -25.5168 68.2525 -13.2369 -2.6575 -6.0744 -26197.1021 -2617.5404 -338.2609 -1640.3935 -195.0630 -273.5333 -115.5357 -113.6995 -110.3609 -4523.5444 -4166.1808 -521.1824 -44.4322 -91.6168 -60.5442 0 -2005.6173176 9.482E-9 2.183E-5 -22.2335285,15.1421411,7.0913875,-23.3588939,0.5666883,0.2884598 C01 [X(C18H13Cl1F1N1O4S1)] 3.2612396 -0.1656761 -0.2488015 @ 0.000020863 0.000044824 0.000002811 -0.000063345 -0.000005806 -0.000050825 0.000012079 -0.000007415 -0.000007637 0.000013181 -0.000019087 -0.000024111 -0.000006711 -0.000020296 -0.000001191 0.000049262 -0.000076476 0.000025262 0.000005433 0.000084445 0.000029343 -0.000004218 0.000011957 0.000000109 0.000010236 0.000012572 -0.000001997 -0.000000686 0.000034310 0.000007909 -0.000004912 -0.000040745 -0.000010784 -0.000000017 0.000015867 0.000002412 -0.000061692 -0.000089072 -0.000013363 0.000005968 -0.000014066 -0.000005752 0.000027011 0.000044535 0.000012513 -0.000004632 0.000028850 -0.000003089 0.000040525 -0.000015811 -0.000002087 -0.000000811 -0.000004568 0.000001618 -0.000017447 -0.000017064 0.000002021 -0.000029432 -0.000032132 0.000004377 0.000002890 -0.000003332 0.000006233 0.000009677 0.000008745 -0.000013484 0.000013542 0.000004168 0.000011963 -0.000008988 0.000036836 0.000024141 -0.000001603 -0.000000644 0.000008653 0.000000932 -0.000000365 0.000001605 -0.000003741 -0.000001154 0.000000753 0.000004166 -0.000005111 -0.000003660 -0.000013916 0.000008304 0.000000666 -0.000004431 -0.000004405 0.000000077 0.000007436 0.000005898 0.000001792 0.000009965 0.000012013 -0.000000621 -0.000004587 -0.000008013 0.000000836 -0.000003012 0.000002812 -0.000001698 -0.000000608 -0.000004068 -0.000002194 -0.000001145 0.000003091 -0.000003423 -0.000000764 -0.000000787 -0.000000714 0.000002238 0.000006383 -0.000001880 0.000001293 0.000004806 0.000003419 380.71330319999976 AuxInfo=1/0/N:26,25,18,19,20,22,23,17,14,15,12,16,21,9,13,10,11,24,1,3,8,5,6,7,4,2/E:(3,4)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1,24.1/rA:39ClSFOO1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;s8s9;s8;s11;s1s9;s9;s11s13;s14;s10;s12;s12;s16s17;s2;s18s21;s19s21;s4s5s16;s4;s25;s14;s15;s17;s18;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000097450 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H13ClFNO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 380.71330319999976 0 1 AuxInfo=1/0/N:26,25,18,19,20,22,23,17,14,15,12,16,21,9,13,10,11,24,1,3,8,5,6,7,4,2/E:(3,4)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1,24.1/rA:39ClSFOO1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;s8s9;s8;s11;s1s9;s9;s11s13;s14;s10;s12;s12;s16s17;s2;s18s21;s19s21;s4s5s16;s4;s25;s14;s15;s17;s18;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22045.inp" -scrdir="/scratch/" chk=000097450-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 000097450 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 35 32 19 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 1 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000091 0.000025 0.095646 0.027591 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.525206e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2336.7930712878 302 700 302 101 101 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 39 39 39 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 0 380.71330319999976 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7.297592 7.226205 9.572754 10.854931 8.672119 6.248428 9.709138 4.910303 6.062306 12.117215 10.947830 4.796013 13.329935 13.316088 12.247401 4.010465 2.179253 1.103360 6.626777 10.726464 6.368183 12.268641 10.078094 3.937072 14.286348 12.494558 3.116244 2.550304 1.789618 0.000000 9.293864 15.049637 15.544208 2.683079 4.653760 16.084463 15.125933 8.436405 7.278551 7.219467 9.560289 10.845906 8.646967 6.225957 9.687566 4.898496 6.067955 12.093983 10.957283 4.802190 13.326838 13.297437 12.258945 3.994332 2.178815 1.103333 6.595770 10.702233 6.383888 12.231468 10.101103 3.960465 14.258402 12.517608 2.549854 3.115469 1.789746 1.791370 0.000000 C18H13ClFNO4S 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 0 380.71330319999976 AuxInfo=1/0/N:26,25,18,19,20,22,23,17,14,15,12,16,21,9,13,10,11,24,1,3,8,5,6,7,4,2/E:(3,4)(6,7)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.1,23.1,24.1/rA:39ClSFOO1O1O1N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHH/rB:;s2;;;s2;s2;;;s8s9;s8;s11;s1s9;s9;s11s13;s14;s10;s12;s12;s16s17;s2;s18s21;s19s21;s4s5s16;s4;s25;s14;s15;s17;s18;s19;s20;s22;s23;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4509511 0.0517985 0.0471028 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= 18145 NPrTT= 92389 LenC2= 12973 LenP2D= 39748. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.40D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 264 264 264 264 264 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -2004.84430330982 -2004.00605289707 0.838250412755 -2002.05442783190 1.951625065169 -2005.05786805108 -3.003440219177 -2004.48288665921 0.574981391868 -2005.59315482193 -1.110268162724 -2005.59390402002 -0.000749198083 -2005.60714157015 -0.013237550135 -2005.61618781582 -0.009046245670 -2005.61706311319 -0.000875297365 -2005.61714264964 -0.000079536452 -2005.61716003899 -0.000017389350 -2005.61728525290 -0.000125213906 -2005.61729445532 -0.000009202420 -2005.61728907683 0.000005378490 -2005.61729567125 -0.000006594427 -2005.61729657665 -0.000000905399 -2005.61729661810 -0.000000041451 -2005.61729662028 -0.000000002181 -2005.61729662067 -0.000000000389 -2005.61729662070 -0.000000000022 -2005.61729662081 -0.000000000109 -2005.61729662 22 1.997913424092e+03 -9.392059397743e+03 3.051735605743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296356 IEndB= 296356 NGot= 402653184 MDV= 402464975 LenX= 402464975 LenY= 402373330 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652488 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= 600000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 1.47D+03 1.89D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 4.89D+02 6.32D+00. 117 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 2.08D+00 3.36D-01. 117 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.29D-03 1.20D-02. 105 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 1.62D-06 1.61D-04. 30 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 2.26D-10 1.45D-06. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 4.34D-14 3.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 606 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 305.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 536.007 -8.268 264.686 5.916 0.186 115.972 882.033 -27.267 665.972 19.214 0.104 225.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5212.200S 2017-06-27T16:05:48.000+02:00 -100.73761 -88.34256 -24.25882 -18.82178 -18.81295 -18.81283 -18.77463 -14.03332 -10.04566 -10.01190 -9.99500 -9.99349 -9.98339 -9.97070 -9.96833 -9.96657 -9.96505 -9.96251 -9.95859 -9.95718 -9.95662 -9.94910 -9.94659 -9.94313 -9.93927 -9.90809 -9.21653 -7.93326 -7.04235 -7.02870 -7.02799 -5.95315 -5.95165 -5.95037 -1.06129 -1.02237 -0.99842 -0.94458 -0.93136 -0.91048 -0.84026 -0.83350 -0.81124 -0.76606 -0.74645 -0.73304 -0.73049 -0.71345 -0.71007 -0.67344 -0.63177 -0.62108 -0.59906 -0.59640 -0.57166 -0.56403 -0.54112 -0.51987 -0.51255 -0.50848 -0.48831 -0.47071 -0.46706 -0.45687 -0.45210 -0.45025 -0.43679 -0.43299 -0.42765 -0.42245 -0.41946 -0.41841 -0.40718 -0.40446 -0.39646 -0.38815 -0.38274 -0.37424 -0.36465 -0.35897 -0.35200 -0.34868 -0.34658 -0.34575 -0.33176 -0.32884 -0.32200 -0.31599 -0.31174 -0.30090 -0.29248 -0.28763 -0.28483 -0.28373 -0.27728 -0.27643 -0.27208 -0.25656 -0.24656 -0.24229 -0.24051 -0.15710 -0.13594 -0.10918 -0.10032 -0.08382 -0.07588 -0.04636 -0.04490 -0.02974 -0.01604 -0.00219 0.02277 0.03833 0.06059 0.06921 0.07435 0.08240 0.09440 0.09457 0.10373 0.11928 0.12365 0.12774 0.13553 0.13723 0.14148 0.14812 0.15091 0.15613 0.16366 0.16741 0.17380 0.17724 0.18625 0.19053 0.19463 0.20020 0.20738 0.21955 0.22964 0.23040 0.23723 0.23967 0.24654 0.25320 0.25835 0.26107 0.26799 0.27197 0.27775 0.27886 0.28252 0.28647 0.28833 0.28996 0.29716 0.30887 0.31653 0.31836 0.32002 0.32402 0.32528 0.33702 0.34133 0.34552 0.35287 0.36007 0.36792 0.36959 0.37299 0.37494 0.37733 0.37926 0.38279 0.39015 0.39221 0.40064 0.41355 0.41964 0.42427 0.42759 0.43912 0.44350 0.46400 0.47273 0.47741 0.48148 0.48961 0.50051 0.50299 0.50820 0.51809 0.52850 0.54009 0.56509 0.56878 0.58456 0.59249 0.60025 0.60477 0.60774 0.61616 0.64099 0.64810 0.65882 0.66102 0.66271 0.67283 0.68151 0.68893 0.70156 0.71065 0.71361 0.73408 0.74402 0.75533 0.76843 0.78437 0.79349 0.80311 0.81391 0.82399 0.82863 0.85165 0.85324 0.86972 0.89159 0.90251 0.90479 0.90733 0.92686 0.93383 0.93942 0.95255 0.95597 0.96806 0.97336 0.98980 1.01286 1.02185 1.03568 1.05182 1.05468 1.06728 1.06996 1.08002 1.08795 1.11512 1.12739 1.15115 1.17863 1.20220 1.22331 1.23599 1.26150 1.27113 1.30034 1.34478 1.34813 1.38970 1.42351 1.44661 1.45767 1.47982 1.65663 1.72636 1.74081 4.97226 5.02451 5.06131 5.84675 5.88194 5.90478 7.26519 8.83869 22.21687 22.36195 22.43287 22.47664 22.48244 22.50124 22.52817 22.56141 22.57277 22.59707 22.60836 22.64406 22.67428 22.68069 22.71003 22.72798 22.74095 22.76109 31.53694 41.39250 41.39825 41.49906 41.53989 52.84959 191.49414 217.74936 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 Cl S F O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.011667 1.087524 -0.344088 -0.285410 -0.244728 -0.477282 -0.475614 -0.049685 0.487346 -0.117492 0.051058 0.382893 -0.238724 -0.473978 -0.247387 0.225855 -0.304158 -0.350441 -0.339587 -0.329574 -0.119817 -0.233186 -0.225943 0.169511 -0.222544 -0.672136 0.297453 0.248650 0.270928 0.235507 0.301738 0.281744 0.288106 0.288123 0.234260 0.233566 0.217195 0.230954 0.231032 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl S F O O O O N C C C C C C C C C C C C C C C C C C -0.011667 1.087524 -0.344088 -0.285410 -0.244728 -0.477282 -0.475614 -0.049685 0.487346 -0.117492 0.051058 0.382893 -0.238724 -0.176526 0.001263 0.225855 -0.033230 -0.114934 -0.037849 -0.047830 -0.119817 0.054921 0.062180 0.169511 0.245282 0.007044 0.00000 3.25571947e+00 -2.40421244e-01 -2.60141874e-01 5.36006676e+02 -8.26811028e+00 2.64686335e+02 5.91630354e+00 1.85691142e-01 1.15972268e+02 -3.4669 -1.4745 -0.0014 -0.0009 0.0013 2.4554 8.8118 20.5011 23.3863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5907 20.2556 23.2784 34.0887 44.2396 52.8495 61.5380 83.9411 99.3093 121.5579 138.0270 140.9752 149.4139 152.9930 178.5784 199.5906 225.1042 246.2334 251.1283 259.2714 274.9004 295.8881 321.5340 342.2063 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