Gaussian 09 GINC-KIMIK2033 CBGUSER 000049060 EM64L-G09RevD.01 12-May-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 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2050.inp" -scrdir="/scratch/" chk=000049060.chk nprocshared=4 mem=7GB #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 000049060 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 14 19 11 12 12 5 6 10 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 33 34 13 14 15 16 17 35 18 36 18 37 38 20 39 40 41 42 43 1.7892 1.8136 1.4216 1.3617 1.2213 1.4697 1.4696 1.4626 1.5296 1.0967 1.0981 1.5293 1.0979 1.0929 1.5243 1.0959 1.0974 1.5246 1.0976 1.096 1.0969 1.0955 1.5203 1.0978 1.0984 1.0931 1.0968 1.4847 1.3812 1.383 1.395 1.395 1.0862 1.3949 1.0874 1.3947 1.086 1.0861 1.517 1.0947 1.094 1.0951 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 11 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 11 11 31 2 2 2 10 10 33 2 2 3 12 12 14 1 1 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 20 20 39 19 19 19 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 12 6 10 10 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 3 13 13 14 15 15 13 16 16 17 35 35 18 36 36 18 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 101.5174 116.0553 111.1887 110.475 110.4771 111.1514 109.8251 110.8321 108.0679 109.5717 107.2752 111.1501 111.0461 112.0948 109.7448 104.897 107.6754 111.3202 109.7412 109.5587 109.7073 109.4585 106.9535 111.3401 109.6161 109.7886 109.4228 109.6301 106.9402 110.4536 109.4986 110.1049 109.4961 110.0971 107.1263 110.6701 110.2118 111.8258 108.108 109.8812 105.9765 108.742 106.3801 109.4504 112.305 110.4675 109.3837 125.9738 110.766 123.2602 121.4083 116.7221 121.8696 122.7894 118.1285 119.0821 119.0409 121.4304 119.5288 120.0 121.2297 118.7703 120.0031 119.9961 120.0008 120.0044 120.0065 119.9892 110.568 109.2218 109.6238 109.6974 109.6335 108.0531 109.8965 111.5584 111.4984 107.5765 107.5765 108.5731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 19 19 14 14 14 12 12 12 11 11 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 2 2 3 3 12 12 15 15 12 12 14 14 1 1 13 13 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 39 39 39 40 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 14 14 19 19 19 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 13 16 20 39 40 10 33 34 3 13 7 21 22 7 21 22 8 23 24 8 23 24 11 31 32 11 31 32 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 2 33 34 2 33 34 2 33 34 14 15 14 15 1 16 1 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 41 42 43 41 42 43 41 42 43 -89.9986 90.0019 179.9961 -59.201 59.0119 179.9993 58.8362 -59.2419 -0.0055 -179.9446 -58.9597 -178.4965 63.1488 177.999 58.4622 -59.8925 58.947 -63.5318 175.983 -178.0129 59.5083 -60.9769 -174.776 -55.2454 62.3612 61.7696 -178.6998 -61.0932 55.818 177.4629 -65.3905 176.3971 -61.9579 55.1886 -67.0193 54.6256 171.7722 -55.7985 65.4168 -177.3914 67.4296 -171.3551 -54.1633 -177.1476 -55.9323 61.2595 -52.3249 68.3344 -174.1313 -173.9895 -53.3302 64.2041 68.9421 -170.3985 -52.8642 52.3245 -68.3363 174.1355 -69.0036 170.3356 52.8074 174.0095 53.3487 -64.1795 179.2676 -63.276 59.1373 58.4789 175.9353 -61.6514 -56.7472 60.7092 -176.8775 89.9449 -90.0528 -89.9962 90.0061 -0.0101 179.9894 179.9876 -0.013 -179.995 0.0039 0.0072 -179.9938 -179.9835 -0.0266 0.017 179.9739 -0.0056 -179.9922 179.9954 0.0089 -0.0157 179.9846 -179.9736 0.0267 0.0099 -179.9904 179.9965 -0.0038 179.8475 60.6187 -60.9619 59.328 -59.9008 178.5186 -59.1741 -178.4029 60.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 258 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12312 LenP2D= 37852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.56D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00319 0.00531 0.00587 0.00593 0.00637 0.00716 0.01002 0.01214 0.01427 0.01541 0.01973 0.02140 0.02157 0.02159 0.02174 0.02205 0.02248 0.02275 0.02318 0.02450 0.03010 0.03635 0.04065 0.04385 0.04545 0.04706 0.04830 0.04971 0.05088 0.05274 0.05560 0.05585 0.05618 0.05638 0.05742 0.05773 0.05921 0.06042 0.06152 0.06741 0.07957 0.08008 0.08047 0.08551 0.08927 0.09077 0.09145 0.09290 0.11050 0.11385 0.11987 0.12413 0.12652 0.13401 0.13583 0.14886 0.15816 0.15892 0.15997 0.16001 0.16004 0.16038 0.16096 0.16108 0.18098 0.19352 0.21105 0.21709 0.22001 0.22160 0.22671 0.23411 0.24397 0.24837 0.25353 0.25806 0.26050 0.26848 0.27128 0.28138 0.29076 0.29181 0.29552 0.30301 0.30945 0.33091 0.33779 0.33909 0.33942 0.33962 0.33970 0.34000 0.34041 0.34059 0.34103 0.34133 0.34141 0.34187 0.34202 0.34250 0.34275 0.34297 0.34352 0.34497 0.34575 0.34980 0.35110 0.35209 0.35267 0.35322 0.35737 0.38616 0.39346 0.42032 0.42618 0.46285 0.47027 0.47183 0.50062 0.51794 0.58148 0.93770 RFO step: Lambda=-3.83592460D-08. 1 2 3 0.00137627 0.00000196 0.00000000 0.00000051 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 3.49728 3.60903 2.82431 2.62867 2.37468 2.80746 2.80926 2.79813 2.91565 2.09004 2.12208 2.91344 2.12237 2.08823 2.92162 2.09215 2.09222 2.92084 2.09182 2.09188 2.09767 2.09058 2.89877 2.08925 2.11200 2.08645 2.08469 2.83472 2.69465 2.68832 2.67737 2.66105 2.06898 2.66909 2.06846 2.67077 2.06943 2.07015 2.89963 2.08424 2.07972 2.08995 2.08772 2.08845 1.75108 2.01626 1.94370 1.97733 1.96942 1.93512 1.89115 1.94115 1.91989 1.90128 1.87430 1.93869 1.93002 1.90273 1.90465 1.91771 1.86876 1.93468 1.90866 1.89548 1.93252 1.91101 1.88031 1.93119 1.89806 1.90815 1.91378 1.93172 1.87991 1.92145 1.90913 1.92815 1.90801 1.92962 1.86655 1.92174 1.89882 1.96651 1.89530 1.90932 1.87024 1.85721 1.89168 1.90782 1.96869 1.94455 1.89245 2.13899 1.98143 2.16114 2.19772 2.00453 2.08028 2.16727 2.03320 2.07795 2.11533 2.05997 2.10785 2.11622 2.06627 2.10057 2.08666 2.09411 2.10238 2.08938 2.09131 2.10236 1.89687 1.87305 1.85738 1.95254 1.95983 1.91945 1.91851 1.94629 1.93976 1.88488 1.88462 1.88778 -1.57262 1.67494 -3.11871 -1.00414 1.05025 3.10820 0.98640 -1.07307 0.08388 -3.11678 -1.03067 -3.13923 1.08771 3.01018 0.90161 -1.15463 1.03369 -1.08380 -3.13387 -3.00293 1.16276 -0.88731 -2.61836 -0.54321 1.52809 1.43580 -2.77223 -0.70094 0.98580 3.12131 -1.11432 3.07727 -1.07040 0.97715 -1.15586 0.97965 3.02721 -0.98721 1.11583 -3.11909 1.14509 -3.03506 -0.98679 -3.09402 -0.99098 1.05728 -0.94048 1.15642 -3.07663 -3.06204 -0.96514 1.08500 1.15038 -3.03591 -0.98577 0.93940 -1.15817 3.07469 -1.15424 3.03138 0.98105 3.05742 0.95985 -1.09048 -3.08625 -1.01429 1.11887 1.11963 -3.09160 -0.95843 -0.91613 1.15583 -2.99419 0.70092 -2.47998 -2.50061 0.60167 0.08737 3.12045 -3.01337 0.01971 -3.13928 -0.00627 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0.00005 0.00017 0.00017 0.00013 0.00016 0.00014 0.00010 0.00013 0.00014 0.00011 0.00013 0.00002 -0.00006 -0.00010 0.00008 -0.00004 -0.00008 -0.00004 -0.00006 0.00003 0.00000 0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00005 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00016 -0.00001 0.00001 0.00009 0.00015 0.00003 0.00004 0.00000 0.00001 -0.00004 -0.00005 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00004 -0.00001 0.00013 0.00002 0.00000 -0.00010 -0.00007 0.00002 -0.00003 -0.00003 0.00006 0.00005 -0.00004 -0.00001 0.00005 -0.00019 0.00015 -0.00033 0.00029 0.00006 -0.00032 0.00030 0.00002 -0.00007 0.00002 0.00004 -0.00005 0.00000 0.00005 0.00002 0.00000 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0.00022 0.00020 0.00021 0.00016 0.00013 0.00015 0.00024 0.00022 0.00023 3.49730 3.60898 2.82421 2.62876 2.37464 2.80737 2.80922 2.79807 2.91568 2.09003 2.12213 2.91345 2.12239 2.08821 2.92162 2.09215 2.09221 2.92084 2.09181 2.09188 2.09766 2.09059 2.89880 2.08924 2.11202 2.08646 2.08471 2.83469 2.69462 2.68827 2.67733 2.66108 2.06899 2.66911 2.06846 2.67078 2.06943 2.07015 2.89965 2.08425 2.07974 2.08993 2.08772 2.08846 1.75091 2.01625 1.94372 1.97741 1.96956 1.93515 1.89119 1.94115 1.91990 1.90124 1.87425 1.93869 1.93003 1.90275 1.90464 1.91770 1.86875 1.93464 1.90865 1.89551 1.93249 1.91104 1.88034 1.93119 1.89803 1.90818 1.91379 1.93169 1.87993 1.92148 1.90913 1.92815 1.90803 1.92958 1.86655 1.92187 1.89883 1.96651 1.89520 1.90924 1.87026 1.85718 1.89165 1.90788 1.96874 1.94451 1.89244 2.13904 1.98124 2.16129 2.19739 2.00482 2.08034 2.16696 2.03350 2.07798 2.11526 2.05999 2.10790 2.11616 2.06628 2.10062 2.08668 2.09411 2.10236 2.08940 2.09130 2.10235 1.89699 1.87305 1.85735 1.95253 1.95982 1.91940 1.91852 1.94630 1.93974 1.88489 1.88462 1.88777 -1.57333 1.67417 -3.11805 -1.00343 1.05088 3.10762 0.98580 -1.07368 0.08362 -3.11694 -1.03069 -3.13931 1.08766 3.00987 0.90125 -1.15497 1.03368 -1.08380 -3.13387 -3.00269 1.16301 -0.88706 -2.61858 -0.54346 1.52787 1.43536 -2.77271 -0.70137 0.98579 3.12123 -1.11435 3.07734 -1.07040 0.97720 -1.15587 0.97958 3.02718 -0.98718 1.11584 -3.11905 1.14513 -3.03504 -0.98675 -3.09401 -0.99099 1.05730 -0.94045 1.15649 -3.07656 -3.06195 -0.96500 1.08512 1.15043 -3.03582 -0.98569 0.93939 -1.15822 3.07466 -1.15422 3.03136 0.98105 3.05743 0.95982 -1.09049 -3.08701 -1.01508 1.11808 1.11884 -3.09242 -0.95926 -0.91685 1.15508 -2.99495 0.70264 -2.47796 -2.49879 0.60381 0.08763 3.12079 -3.01343 0.01973 -3.13950 -0.00657 -0.03409 3.09883 3.04978 -0.07498 0.00843 -3.11633 0.01975 -3.13153 -3.11294 0.01896 -0.02297 3.13605 3.10146 -0.02271 0.00882 3.13287 -3.12304 0.00101 3.13903 1.04912 -1.05876 1.07395 -1.01596 -3.12384 -1.09407 3.09920 0.99132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000009 0.007191 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.237491e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 19 19 19 20 20 20 14 19 11 12 12 5 6 10 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 31 32 33 34 13 14 15 16 17 35 18 36 18 37 38 20 39 40 41 42 43 1.8507 1.9098 1.4946 1.391 1.2566 1.4856 1.4866 1.4807 1.5429 1.106 1.123 1.5417 1.1231 1.105 1.5461 1.1071 1.1072 1.5456 1.1069 1.107 1.11 1.1063 1.534 1.1056 1.1176 1.1041 1.1032 1.5001 1.4259 1.4226 1.4168 1.4082 1.0949 1.4124 1.0946 1.4133 1.0951 1.0955 1.5344 1.1029 1.1005 1.106 1.1048 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 14 11 5 5 6 4 4 4 7 7 21 4 4 4 8 8 23 5 5 5 9 9 25 6 6 6 9 9 27 7 7 7 8 8 29 4 4 4 11 11 31 2 2 2 10 10 33 2 2 3 12 12 14 1 1 13 13 13 17 14 14 18 15 15 18 16 16 17 1 1 1 20 20 39 19 19 19 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 12 6 10 10 7 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 8 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 3 13 13 14 15 15 13 16 16 17 35 35 18 36 36 18 37 37 17 38 38 20 39 40 39 40 40 41 42 43 42 43 43 100.3292 115.5232 111.3661 113.2925 112.8392 110.874 108.3549 111.2198 110.0016 108.9354 107.3894 111.0787 110.5818 109.0186 109.1284 109.8765 107.0721 110.8491 109.3582 108.6032 110.7251 109.4929 107.7336 110.649 108.751 109.3289 109.6517 110.6793 107.711 110.091 109.3849 110.475 109.3208 110.559 106.9456 110.1079 108.7941 112.6728 108.5926 109.3958 107.1568 106.4103 108.3851 109.3101 112.7976 111.4143 108.4293 122.5552 113.5277 123.8241 125.9203 114.8511 119.1913 124.1756 116.4938 119.058 121.1995 118.0275 120.7712 121.2503 118.3888 120.3538 119.5566 119.9834 120.4576 119.7127 119.8231 120.4565 108.6829 107.3178 106.4203 111.8723 112.2902 109.9763 109.9227 111.5145 111.1399 107.9957 107.9808 108.1617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 19 19 14 14 14 12 12 12 11 11 6 6 6 10 10 10 5 5 5 10 10 10 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 4 4 4 31 31 31 32 32 32 2 2 3 3 12 12 15 15 12 12 14 14 1 1 13 13 13 13 35 35 14 14 36 36 15 15 37 37 1 1 1 39 39 39 40 40 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 14 14 19 19 19 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 13 16 20 39 40 10 33 34 3 13 7 21 22 7 21 22 8 23 24 8 23 24 11 31 32 11 31 32 9 25 26 9 25 26 9 25 26 9 27 28 9 27 28 9 27 28 8 29 30 8 29 30 8 29 30 7 29 30 7 29 30 7 29 30 2 33 34 2 33 34 2 33 34 14 15 14 15 1 16 1 16 17 35 17 35 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38 41 42 43 41 42 43 41 42 -90.1047 95.9672 -178.689 -57.5329 60.1747 178.0867 56.5165 -61.4825 4.8061 -178.5786 -59.0528 -179.8646 62.3211 172.4704 51.6586 -66.1557 59.2262 -62.0972 -179.5575 -172.0553 66.6214 -50.8389 -150.0212 -31.1237 87.553 82.2652 -158.8373 -40.1607 56.4823 178.8381 -63.8456 176.3147 -61.3295 55.9868 -66.2259 56.13 173.4463 -56.5627 63.9324 -178.7107 65.6089 -173.896 -56.5391 -177.2742 -56.7792 60.5778 -53.8855 66.2579 -176.2779 -175.442 -55.2986 62.1657 65.9116 -173.945 -56.4807 53.8238 -66.3583 176.1666 -66.1328 173.6851 56.2099 175.1774 54.9953 -62.4799 -176.8291 -58.1146 64.1068 64.1502 -177.1354 -54.914 -52.4904 66.224 -171.5546 40.1596 -142.0924 -143.2746 34.4734 5.0057 178.7884 -172.6535 1.1292 -179.8675 -0.3591 -1.9565 177.5519 174.7405 -4.2954 0.4862 -178.5498 1.1374 -179.418 -178.3576 1.0871 -1.317 179.687 177.7002 -1.2958 0.5014 179.4909 -178.9406 0.049 179.841 60.0989 -60.6746 61.5241 -58.2181 -178.9915 -62.6994 177.5585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.610820 0.000000 3.635398 2.302070 0.000000 6.599809 3.686001 5.090368 0.000000 7.655352 4.798828 6.462870 1.469731 0.000000 6.449158 4.185023 5.189169 1.469650 2.425159 0.000000 8.929860 6.122381 7.523430 2.474337 1.529642 2.900691 0.000000 7.884688 5.637900 6.424424 2.473997 2.900341 1.529337 2.504436 0.000000 8.875218 6.491665 7.625763 2.922703 2.521693 2.521940 1.524342 1.524582 0.000000 5.440264 2.391951 4.212594 1.462630 2.409004 2.408969 3.773253 3.772926 4.291507 0.000000 4.559438 1.421642 2.718926 2.453689 3.759959 2.895429 4.924567 4.278703 5.204969 1.520340 0.000000 3.132825 1.361713 1.221270 4.808051 6.042646 5.112850 7.276997 6.499249 7.530533 3.658300 2.361343 0.000000 2.790236 2.343537 2.384254 6.026385 7.121252 6.414054 8.464605 7.858787 8.802136 4.719611 3.662957 1.484686 0.000000 1.789166 3.198337 3.270135 6.761807 7.803443 6.969812 9.174484 8.452703 9.389641 5.436248 4.493227 2.499869 1.381204 0.000000 4.082084 3.139242 3.205821 6.682200 7.691440 7.294020 9.044935 8.698095 9.564667 5.370687 4.420853 2.442044 1.382997 2.416099 0.000000 2.738698 4.419710 4.529721 8.000173 8.949783 8.287576 10.372537 9.787538 10.661460 6.617438 5.782732 3.769246 2.393067 1.394989 2.789818 0.000000 4.578425 4.377149 4.483590 7.933006 8.852283 8.562020 10.258125 10.000227 10.815912 6.563680 5.726698 3.731196 2.394146 2.789844 1.395037 2.415917 0.000000 4.047339 4.898734 5.022171 8.520871 9.424958 9.002569 10.868055 10.491472 11.316904 7.110043 6.304066 4.247674 2.763798 2.416128 2.416007 1.394916 1.394684 0.000000 1.813610 3.608180 4.614557 6.013237 6.790796 5.941393 8.129493 7.410448 8.143597 4.826751 4.456136 3.804446 3.593325 2.790352 4.773945 3.544272 5.250241 4.738230 0.000000 2.742894 4.655872 5.550461 6.308468 6.997706 5.931274 8.188516 7.266864 7.963588 5.373279 5.157788 4.936924 4.974715 4.169052 6.226507 4.911979 6.746418 6.180090 1.516970 0.000000 8.001781 4.896502 6.689402 2.110988 1.096728 3.376282 2.140844 3.887361 3.454661 2.645971 4.028204 6.170157 7.138781 7.916723 7.522786 8.974871 8.629373 9.297342 7.129348 7.519082 0.000000 7.452166 4.976302 6.803628 2.124575 1.098092 2.716535 2.161239 3.323294 2.819679 2.673156 4.109182 6.269949 7.231062 7.739086 7.893076 8.834367 8.969533 9.397991 6.371003 6.437126 1.767453 0.000000 6.132187 4.352405 5.535939 2.126970 2.722643 1.097854 3.330353 2.163004 2.825782 2.673195 3.289818 5.326524 6.494640 6.848121 7.482762 8.123305 8.665009 8.948651 5.402738 5.188071 3.724022 2.552673 0.000000 5.927854 3.858217 4.408200 2.136052 3.389641 1.092936 3.876323 2.095899 3.423722 2.698199 2.559664 4.538568 5.920897 6.485978 6.860511 7.853256 8.165315 8.600795 5.716800 5.755316 4.225214 3.735316 1.768734 0.000000 9.718250 6.952350 8.502063 3.416640 2.161773 3.880515 1.095907 3.453258 2.156686 4.565097 5.846539 8.170230 9.280036 9.953693 9.820721 11.095947 10.976808 11.568184 8.771662 8.787719 2.481385 2.457856 4.123512 4.905433 0.000000 9.364514 6.320584 7.540242 2.767625 2.160575 3.342073 1.097423 2.813968 2.154644 4.095553 5.072592 7.392594 8.631694 9.474334 9.103693 10.684880 10.357667 11.087010 8.724502 8.903402 2.435237 3.063879 4.031851 4.133420 1.762594 0.000000 8.300668 5.819444 6.361006 2.768405 3.342555 2.161144 2.814095 1.097562 2.154502 4.096437 4.402260 6.572533 7.996328 8.727297 8.735716 10.078083 10.085397 10.692959 8.010837 8.002360 4.148073 4.026739 3.065274 2.389172 3.819144 2.680957 0.000000 8.026075 6.213579 6.789471 3.416784 3.880057 2.162175 3.452680 1.095997 2.155981 4.565432 4.902127 6.960796 8.320664 8.794658 9.270852 10.147999 10.563349 10.958928 7.606141 7.272067 4.915088 4.115411 2.458079 2.426917 4.281157 3.818761 1.762627 0.000000 8.793169 6.730510 7.999504 3.374160 2.827991 2.828335 2.154731 2.154909 1.096853 4.547655 5.553176 7.813477 9.002505 9.445879 9.846893 10.681858 11.038026 11.419504 7.896897 7.555951 3.813985 2.684632 2.691659 3.788097 2.442748 3.056008 3.055898 2.441884 0.000000 9.880795 7.484532 8.481010 3.895672 3.470219 3.470266 2.161429 2.161542 1.095501 5.313529 6.154166 8.473739 9.787770 10.408381 10.529135 11.698390 11.805951 12.343877 9.202053 8.980584 4.278058 3.828019 3.833303 4.237928 2.520719 2.445547 2.444811 2.519568 1.763776 0.000000 5.923977 2.609028 4.594096 2.110451 2.625026 3.368070 4.047055 4.579857 4.888804 1.097818 2.134046 3.898892 4.770283 5.610943 5.154330 6.660656 6.280832 6.953054 5.280481 6.018770 2.384157 2.971994 3.676425 3.710762 4.702986 4.247444 4.792945 5.475790 5.198319 5.867067 0.000000 5.042174 2.622954 4.620543 2.130794 2.705851 2.695708 4.132423 4.125199 4.521012 1.098378 2.157231 3.918448 4.781827 5.238194 5.566970 6.362304 6.635572 6.983748 4.117091 4.534900 3.048478 2.502265 2.490978 3.085009 4.786511 4.691806 4.686101 4.776540 4.510227 5.604169 1.753689 0.000000 4.232006 2.022956 2.642117 2.767774 4.149879 2.613527 5.156558 3.982107 5.112246 2.183512 1.093080 2.586154 3.948047 4.555868 4.936987 5.924616 6.222465 6.639360 4.254798 4.712613 4.657223 4.397767 2.898352 1.974937 6.127098 5.383683 4.183943 4.382076 5.387005 6.035343 3.065730 2.529380 0.000000 5.320644 2.064570 2.686558 2.709803 4.045364 3.281493 5.030863 4.419099 5.394584 2.163460 1.096794 2.638214 4.003561 5.048797 4.524787 6.308116 5.897152 6.665849 5.438494 6.198074 4.193743 4.638218 3.951523 2.855253 6.002142 4.938168 4.267114 5.114080 5.935080 6.232072 2.483298 3.070649 1.787060 0.000000 4.948759 3.216842 3.248767 6.436497 7.437748 7.176834 8.724188 8.495331 9.338380 5.226268 4.291499 2.647306 2.158524 3.403606 1.086206 3.875997 2.149333 3.397105 5.571163 6.982686 7.180840 7.777334 7.512260 6.760847 9.507987 8.661950 8.416235 9.148067 9.728926 10.252752 4.889913 5.620246 4.949212 4.151295 0.000000 2.876221 5.258577 5.372706 8.718686 9.630129 8.901871 11.053214 10.403353 11.265358 7.350514 6.577073 4.663574 3.388767 2.168247 3.877013 1.087377 3.392861 2.142019 3.596005 4.778749 9.712025 9.416295 8.626505 8.478684 11.749868 11.440760 10.769933 10.688584 11.197777 12.313277 7.461527 6.970952 6.612201 7.191516 4.963132 0.000000 5.664387 5.181147 5.289104 8.593013 9.453588 9.335033 10.845892 10.739114 11.506932 7.249571 6.473847 4.595393 3.380804 3.875878 2.154177 3.400101 1.086034 2.153909 6.282778 7.789381 9.124863 9.626144 9.500642 8.969873 11.533986 10.876931 10.764241 11.363117 11.778821 12.476898 6.837948 7.395775 7.065433 6.526847 2.473343 4.286276 0.000000 4.892759 5.954107 6.089510 9.541858 10.391845 10.045373 11.855620 11.542837 12.334337 8.114599 7.366659 5.333734 3.849943 3.400454 3.400230 2.154270 2.153878 1.086145 5.511724 6.903363 10.225673 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AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118574 0.000000 4.466786 2.322786 0.000000 5.943966 3.747936 5.128693 0.000000 6.903893 4.863198 6.436537 1.485642 0.000000 6.150077 4.425144 5.587847 1.486598 2.454866 0.000000 8.310272 6.163984 7.440032 2.494222 1.542897 2.929707 0.000000 7.674641 5.813231 6.694403 2.497094 2.935204 1.541727 2.533978 0.000000 8.516102 6.650194 7.799449 2.945672 2.543380 2.539015 1.546055 1.545643 0.000000 4.603662 2.425309 4.227622 1.480706 2.477767 2.472094 3.832051 3.829178 4.368003 0.000000 4.302123 1.494559 2.728467 2.471286 3.752191 3.178582 4.880154 4.440192 5.317300 1.533962 0.000000 3.362590 1.391035 1.256625 4.897828 6.109942 5.450671 7.307826 6.747745 7.735762 3.717571 2.441363 0.000000 2.902262 2.418911 2.434727 6.159174 7.268419 6.717368 8.575045 8.097346 9.037207 4.833124 3.788988 1.500069 0.000000 1.850682 3.011989 3.684259 6.595304 7.616475 7.047663 9.017149 8.525859 9.410763 5.185339 4.464725 2.606392 1.425945 0.000000 4.200010 3.595905 2.891345 7.262271 8.353259 7.902133 9.607681 9.204577 10.151557 5.994394 4.835369 2.463263 1.422597 2.456798 0.000000 2.787786 4.381335 4.838897 7.971954 8.931380 8.444318 10.363692 9.932639 10.791728 6.538073 5.854859 3.870733 2.450129 1.416803 2.808028 0.000000 4.690844 4.802056 4.278279 8.525413 9.558118 9.164079 10.872202 10.515314 11.435256 7.190624 6.140767 3.784816 2.466206 2.848121 1.408168 2.443608 0.000000 4.127470 5.118871 5.087654 8.838004 9.816349 9.404326 11.215162 10.843788 11.726194 7.424167 6.571619 4.336846 2.842396 2.465470 2.437999 1.412422 1.413313 0.000000 1.909818 3.214662 5.229889 5.444485 6.043760 5.958830 7.557011 7.486996 8.003526 4.051005 4.278195 4.005348 3.727561 2.887892 4.967136 3.689833 5.466802 4.929535 0.000000 2.807007 4.200302 6.331692 5.416369 5.818190 5.716856 7.274252 7.191091 7.567851 4.254321 4.893602 5.187708 5.123990 4.264927 6.432129 5.035675 6.959091 6.352154 1.534420 0.000000 7.021774 4.804775 6.410279 2.113105 1.106001 3.401214 2.184294 3.932115 3.503239 2.652163 3.839745 6.038823 7.127041 7.534501 8.108204 8.789812 9.276361 9.581827 5.986745 5.931102 0.000000 6.757995 5.194472 7.012175 2.162370 1.122958 2.754806 2.183125 3.363579 2.831601 2.816546 4.284813 6.526370 7.550265 7.691568 8.731761 8.959083 9.856000 9.956775 5.760769 5.272142 1.796287 0.000000 5.943341 4.762163 6.201191 2.155280 2.743633 1.123109 3.350434 2.184741 2.824251 2.803869 3.763128 5.879915 6.992054 7.097567 8.277237 8.446599 9.452819 9.527941 5.661961 5.149159 3.742103 2.565126 0.000000 5.690780 4.018888 4.864685 2.121735 3.405688 1.105044 3.931479 2.180945 3.498356 2.648843 2.823863 4.842848 6.134113 6.517169 7.297483 7.921799 8.572277 8.847338 5.836948 5.754067 4.220747 3.753380 1.791982 0.000000 9.051132 7.002600 8.402683 3.444866 2.176849 3.926709 1.107120 3.502989 2.197149 4.642749 5.806926 8.200518 9.404775 9.789932 10.433116 11.096902 11.657565 11.960700 8.118039 7.739617 2.522953 2.480922 4.158761 4.973481 0.000000 8.674548 6.219268 7.209776 2.761642 2.167076 3.344993 1.107156 2.818657 2.181387 4.090238 4.856680 7.234831 8.574243 9.181657 9.486786 10.536821 10.795679 11.274070 8.012600 7.918977 2.476692 3.090905 4.039536 4.165394 1.788357 0.000000 8.039475 5.857313 6.400743 2.767788 3.353774 2.167819 2.822707 1.106943 2.182915 4.090344 4.395071 6.642831 8.075284 8.678123 9.060665 10.094553 10.420935 10.888894 7.945538 7.840832 4.166328 4.053649 3.093441 2.480492 3.845142 2.656177 0.000000 8.024648 6.464167 7.243441 3.446682 3.930508 2.175335 3.502416 1.106973 2.196094 4.636383 5.162581 7.327114 8.644013 8.998513 9.786660 10.394194 11.078514 11.354210 8.002209 7.600732 4.973841 4.170563 2.485089 2.514056 4.358119 3.842032 1.787808 0.000000 8.467266 6.961984 8.328710 3.379301 2.833566 2.828671 2.182135 2.180944 1.110038 4.632048 5.758378 8.128785 9.334228 9.544958 10.534748 10.892396 11.760161 11.922612 7.876293 7.237220 3.845466 2.664569 2.655456 3.835505 2.500611 3.094455 3.094645 2.496560 0.000000 9.578985 7.631641 8.616286 3.940563 3.506656 3.503701 2.193339 2.194047 1.106288 5.399193 6.245074 8.656085 10.003488 10.438275 11.072705 11.829613 12.384918 12.731981 9.103458 8.670777 4.348982 3.845373 3.840972 4.346115 2.559099 2.504033 2.505615 2.561257 1.780984 0.000000 4.884123 2.678338 4.621093 2.114146 2.527788 3.387313 3.991047 4.602413 4.852378 1.105584 2.157962 3.994631 4.948933 5.293205 6.012244 6.550387 7.136247 7.368893 3.955810 4.258384 2.242960 2.843950 3.654678 3.715555 4.613089 4.220389 4.831572 5.503961 5.102288 5.862150 0.000000 3.928630 2.596685 4.616362 2.171951 3.008358 2.640789 4.394137 4.143985 4.701036 1.117623 2.177336 3.917505 4.821092 4.871130 6.124232 6.192046 7.212958 7.241177 3.364560 3.310466 3.345729 2.937141 2.532269 2.761556 5.137476 4.861618 4.628213 4.763352 4.720870 5.786829 1.788962 0.000000 4.449663 2.119826 2.670990 2.753034 4.206630 2.932487 5.137772 4.124495 5.266775 2.210108 1.104101 2.680755 4.077625 4.737895 5.132370 6.145551 6.455311 6.886641 4.809687 5.314443 4.530503 4.720553 3.568821 2.225375 6.157335 5.110917 4.038573 4.664545 5.720595 6.138105 3.101686 2.593204 0.000000 5.198204 2.130990 2.690342 2.778991 3.919316 3.702014 4.881609 4.703472 5.499293 2.192195 1.103172 2.730763 4.130485 5.052134 4.912540 6.379447 6.268710 6.900793 5.104063 5.829550 3.811769 4.670340 4.476509 3.431701 5.792476 4.620619 4.425900 5.532565 6.108060 6.322279 2.481177 3.103921 1.790570 0.000000 5.061033 3.826663 2.570199 7.250320 8.364537 7.931950 9.510362 9.119001 10.086287 6.113907 4.819561 2.597660 2.164776 3.437717 1.094856 3.902374 2.181557 3.437033 5.762090 7.195700 8.088362 8.874306 8.445239 7.310808 10.360323 9.265131 8.845648 9.735423 10.577524 10.941234 6.139895 6.423238 5.089299 4.669870 0.000000 2.850067 5.087407 5.783705 8.484519 9.378384 8.881629 10.842114 10.400755 11.218046 7.046582 6.537650 4.761299 3.434610 2.163355 3.902187 1.094580 3.438567 2.180724 3.690007 4.837884 9.279639 9.280451 8.750335 8.398345 11.533576 11.112339 10.663135 10.808929 11.215461 12.281347 7.062138 6.549493 6.808547 7.169198 4.996187 0.000000 5.784905 5.720476 4.937142 9.389497 10.413992 10.070414 11.689339 11.373409 12.297220 8.094815 6.986284 4.636544 3.455089 3.943179 2.173355 3.439815 1.095094 2.183061 6.520121 8.025004 10.079420 10.771722 10.420978 9.467766 12.472379 11.540437 11.207039 11.958037 12.676333 13.216728 8.001888 8.197292 7.301280 6.989296 2.515657 4.349916 0.000000 4.959642 6.191879 6.157619 9.892350 10.834553 10.458757 12.254406 11.911755 12.777336 8.463091 7.654566 5.432031 3.937820 3.452643 3.434853 2.175773 2.183364 1.095474 5.704337 7.069397 10.577416 10.936075 10.542750 9.909695 12.974856 12.330361 11.975477 12.411588 12.944706 13.793271 8.370019 8.241824 7.974369 7.982328 4.350466 2.510459 2.523694 0.000000 2.473438 3.964254 5.826720 6.401732 6.909427 7.012955 8.444126 8.531536 8.987726 4.984867 5.157343 4.570806 3.978215 2.995008 5.012751 3.389350 5.252028 4.548782 1.102933 2.198147 6.730036 6.619401 6.727074 6.910238 8.941804 8.878834 8.968070 9.079977 8.856822 10.086863 4.726603 4.389886 5.760693 5.872672 5.893764 3.246133 6.253201 5.176403 0.000000 2.459044 2.428279 4.604710 4.649894 5.247260 5.368643 6.770119 6.867602 7.350917 3.206208 3.429779 3.412465 3.419297 3.005665 4.638374 4.017716 5.343904 5.082234 1.100542 2.201517 5.086361 5.109381 5.233797 5.300112 7.346955 7.137113 7.236364 7.497872 7.339077 8.435544 2.976576 2.751725 4.135647 4.152923 5.276815 4.287297 6.355775 5.960299 1.804720 0.000000 3.805556 4.750296 7.000711 5.525481 5.645916 5.981189 7.103135 7.381278 7.534864 4.454048 5.327571 5.853607 5.834973 5.060955 7.080360 5.773990 7.596012 7.015531 2.175795 1.105952 5.647767 4.999751 5.386231 6.207277 7.421221 7.798662 8.066621 7.870215 7.151495 8.627634 4.232874 3.611751 5.891178 6.166153 7.803368 5.581016 8.625265 7.697429 2.550753 2.563140 0.000000 2.997500 5.058989 7.041248 6.398618 6.822626 6.546905 8.238482 8.004418 8.419141 5.275360 5.829412 5.893662 5.648353 4.580374 6.924506 5.131084 7.293198 6.503406 2.195073 1.104773 6.993920 6.214907 5.891446 6.518850 8.694842 8.923177 8.698746 8.306054 8.011207 9.511453 5.348932 4.278791 6.137995 6.803529 7.779479 4.707997 8.362387 7.104574 2.553538 3.120921 1.788466 0.000000 2.997461 3.983840 6.083735 4.659993 5.140500 4.764612 6.521334 6.220212 6.658202 3.654551 4.391281 5.061052 5.277781 4.593532 6.664422 5.568052 7.362506 6.888012 2.190657 1.105160 5.434019 4.579672 4.126524 4.803133 7.050338 7.202047 6.919096 6.561493 6.306570 7.752773 3.894669 2.588419 4.667746 5.401926 7.330218 5.478030 8.441569 7.693469 3.116679 2.544406 1.788610 1.789705 0.000000 0.6080521 0.1306391 0.1155578 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= 242 242 242 242 243 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 14535 NPrTT= 72119 LenC2= 12263 LenP2D= 37601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1225.12076198685 -1225.14037485552 -0.019612868671 -1225.39427854482 -0.253903689300 -1224.27666151794 1.117617026880 -1225.42886785848 -1.152206340541 -1225.54422174373 -0.115353885255 -1225.54735729072 -0.003135546989 -1225.54759109611 -0.000233805385 -1225.54762011379 -0.000029017680 -1225.54790791787 -0.000287804077 -1225.54790734294 0.000000574923 -1225.54790841783 -0.000001074892 -1225.54790853998 -0.000000122147 -1225.54790863908 -0.000000099096 -1225.54790864340 -0.000000004326 -1225.54790864362 -0.000000000219 -1225.54790864367 -0.000000000049 -1225.54790864 17 1.221764519758e+03 -6.227032395025e+03 2.102959407140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.21839006e-01 2.72158167e-01 -1.53426839e+00 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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002207542 0.010533755 0.037847176 0.014380404 0.001039869 -0.028201898 -0.016169353 -0.010827554 0.043039069 0.004362972 -0.005599622 0.003478548 -0.008609931 -0.010184811 0.001873222 -0.013522412 -0.005060430 0.013066449 -0.002355600 -0.001129543 -0.002456611 -0.003847061 0.001910106 0.000089298 -0.003902064 0.000728117 0.001150163 0.006825296 -0.008732194 0.000312781 -0.023488209 -0.000461533 0.009463133 0.025586490 0.012226832 -0.018161013 -0.023957379 -0.006764115 0.004891668 0.012519849 0.011663236 -0.007620744 0.009239659 -0.016827219 -0.006666903 0.011547538 0.005376619 -0.003670659 0.005278739 -0.012075056 -0.004032852 0.010686070 -0.000556362 -0.005210132 -0.011314339 0.004000438 -0.025131553 -0.001815094 0.005027603 0.002308121 0.005312132 -0.004374144 -0.003071962 0.001189637 0.013385809 -0.007290602 0.002337808 0.013991033 -0.006133942 0.008896903 -0.002364687 0.001348280 -0.003277467 0.000018289 -0.007002811 0.000966078 -0.005984660 0.002324415 0.001260352 -0.005804975 0.002366869 0.000454305 0.005507702 0.005290094 -0.000135074 0.007617678 -0.003298993 -0.007142819 -0.000038615 0.001831353 -0.001346931 -0.005171607 -0.003484894 0.003926318 0.013796160 -0.004595152 -0.004451099 0.002192476 0.007063706 -0.003893025 -0.003690811 0.004395852 -0.004413134 -0.003954363 0.001234276 -0.000358802 0.006081848 0.001723950 0.002721858 -0.005502587 -0.002214483 0.005757653 0.000424840 -0.002629636 0.004509608 -0.000556657 -0.005080593 -0.002970331 -0.006366772 -0.001587833 -0.003108403 0.001919676 -0.005615538 0.003661041 0.004550107 0.002693001 -0.003549726 0.000036125 0.005367381 0.043039069 0.009561294 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1225.57328347117 -1225.57330765806 -0.000024186890 -1225.57330752515 0.000000132913 -1225.57330776304 -0.000000237894 -1225.57330778447 -0.000000021422 -1225.57330779174 -0.000000007277 -1225.57330779244 -0.000000000696 -1225.57330779249 -0.000000000050 -1225.57330779251 -0.000000000016 -1225.57330779 9 1.220265132677e+03 -6.191515422427e+03 2.086358573701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916097. IVT= 215232 IEndB= 215232 NGot= 939524096 MDV= 414898560 LenX= 414898560 LenY= 414833603 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.072762 -18.805125 -18.756837 -13.991028 -10.028586 -9.949774 -9.947142 -9.936027 -9.925462 -9.921444 -9.920073 -9.919849 -9.919090 -9.918524 -9.918328 -9.917276 -9.894541 -9.891201 -9.890632 -9.890114 -7.673791 -5.697495 -5.692716 -5.682048 -1.006331 -0.926858 -0.843463 -0.795852 -0.728338 -0.725942 -0.706470 -0.690110 -0.680049 -0.675539 -0.628910 -0.602732 -0.570410 -0.560714 -0.554731 -0.538100 -0.530711 -0.509383 -0.490217 -0.474590 -0.441089 -0.439417 -0.431609 -0.419929 -0.410553 -0.403932 -0.401618 -0.398241 -0.394169 -0.389152 -0.384319 -0.374292 -0.362170 -0.356391 -0.354399 -0.346195 -0.344567 -0.337151 -0.330655 -0.324543 -0.317411 -0.309726 -0.303509 -0.301753 -0.296627 -0.281298 -0.278982 -0.273152 -0.271249 -0.255241 -0.244019 -0.232784 -0.222737 -0.186054 -0.167006 -0.082270 -0.053712 -0.014238 0.014678 0.029115 0.047425 0.070540 0.087045 0.092627 0.099715 0.100114 0.104830 0.107201 0.110224 0.114871 0.125005 0.128118 0.128701 0.132786 0.136413 0.140037 0.150188 0.155920 0.158808 0.164291 0.169928 0.175353 0.178466 0.180378 0.188450 0.189959 0.196028 0.200063 0.200775 0.204234 0.208358 0.216178 0.222063 0.222165 0.227809 0.234715 0.237046 0.245412 0.250605 0.254806 0.259035 0.266857 0.279025 0.286404 0.287830 0.292840 0.299762 0.301181 0.308003 0.313202 0.317844 0.318860 0.331312 0.339214 0.342393 0.349990 0.356663 0.360045 0.364498 0.368361 0.370471 0.375892 0.379950 0.391466 0.401739 0.406905 0.417652 0.420723 0.423783 0.430776 0.436432 0.442644 0.447843 0.459046 0.466674 0.475978 0.489759 0.491391 0.498803 0.506940 0.518081 0.534167 0.542659 0.552338 0.558480 0.563660 0.589323 0.605242 0.609377 0.653100 0.670853 0.673153 0.682808 0.718459 0.724749 0.756106 0.765952 0.787749 0.813335 0.830714 0.839668 0.855372 0.865776 0.884033 0.894341 0.904124 0.914771 0.928865 0.934682 0.941727 0.953704 0.957907 0.983222 0.990605 1.000304 1.003910 1.007334 1.032299 1.049364 1.060634 1.077308 1.088753 1.102326 1.103776 1.116935 1.121967 1.134671 1.143021 1.159459 1.166263 1.174884 1.189258 1.203628 1.217076 1.228418 1.261874 1.281584 1.291849 1.319426 1.362835 1.400046 1.456182 1.461698 1.574527 1.674500 1.761383 5.162054 5.200634 5.270566 7.475271 22.279806 22.473973 22.492060 22.524296 22.536154 22.561127 22.580824 22.585312 22.597483 22.632845 22.644714 22.661498 22.670225 22.673176 22.678390 22.771701 31.548616 41.511048 41.553729 191.724932 121.096153 29.115459 29.117044 22.049250 15.955657 15.958243 15.955595 15.953601 15.957173 15.955825 15.958043 15.954281 15.955744 15.958615 15.954765 15.958301 15.957504 15.958677 15.957652 15.957684 18.392753 17.452318 17.460076 17.473742 2.482718 2.806998 1.705323 1.528090 1.591476 1.501174 1.621974 1.537099 1.472246 1.600144 1.863840 1.643323 1.561562 1.412741 1.463655 1.500717 1.542474 1.657230 1.236619 1.397557 1.231906 1.176714 1.312762 1.374247 1.465820 1.066651 1.178935 1.162865 1.693517 1.239976 1.248856 1.342691 1.212085 1.361552 1.342328 1.298666 1.420842 1.187064 1.261548 1.432010 1.185671 1.351666 1.474941 1.149122 1.934255 1.118857 1.630346 1.395154 1.416181 2.211740 1.465521 1.335286 2.254441 1.933865 1.673366 1.806023 1.441723 2.002330 1.846585 2.258406 2.110787 1.197587 1.160087 1.441404 1.383443 1.236736 1.148937 1.170303 1.139450 1.352658 1.169359 1.170151 1.275121 1.281802 1.303734 1.245531 1.279416 1.245630 1.335501 1.312603 1.225300 1.941238 1.105707 1.338299 1.331025 1.417547 1.386565 1.285107 1.254034 1.403943 1.293250 1.335595 1.140274 1.403853 1.549638 1.354702 1.308257 1.320752 1.718999 1.460469 1.429096 1.572815 1.323832 1.291453 1.591088 1.342432 1.499456 1.381701 1.692710 1.658703 1.663332 1.765172 1.655026 1.556555 1.700221 1.501053 1.513014 1.859472 1.547663 1.857036 2.075296 1.760388 1.815942 1.902360 1.824928 1.623674 2.015657 2.119281 2.385857 1.831241 1.978845 2.330759 2.235762 2.124770 2.186747 2.331124 2.292186 2.094948 2.112995 2.141597 2.091771 2.252391 2.372471 2.412217 2.177962 2.131513 2.242781 2.068265 3.289511 2.659623 2.494155 2.084696 2.113140 2.383594 2.322553 2.172237 2.554200 2.557647 2.496918 2.706962 2.888527 2.489992 2.805927 2.902429 2.783305 2.873802 2.992038 2.862973 2.818157 2.988906 2.907902 2.867153 2.897919 2.949417 3.019781 3.065002 2.946643 2.882794 2.859110 2.764189 2.778328 2.614349 2.653663 2.699217 2.641854 2.667230 2.641029 2.675643 2.909922 2.743906 2.731670 2.763055 2.700283 2.925405 2.809040 2.780938 2.839763 2.813418 2.827787 2.929926 2.842936 2.926585 2.904802 4.063307 5.038587 5.254154 13.885958 13.837438 13.880301 29.757731 57.408966 57.408336 57.407131 57.409415 57.408914 57.405199 57.407550 57.404829 57.392560 57.380940 57.392259 57.392362 57.386405 57.371527 57.397328 57.382552 80.072319 105.850313 105.840812 495.259757 1.220265132677D+03 PT6211.900S 2017-05-12T16:02:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.250766 -0.225393 -0.189962 -0.043815 -0.382683 -0.368887 -0.404247 -0.418958 -0.410773 -0.371581 -0.283057 0.091723 0.396460 -0.426952 -0.379687 -0.223252 -0.232036 -0.230381 -0.644471 -0.657372 0.221189 0.177864 0.179534 0.219186 0.197380 0.212022 0.213000 0.198157 0.194773 0.219976 0.233027 0.185971 0.237033 0.240718 0.256432 0.264888 0.240041 0.239286 0.262304 0.277757 0.224579 0.230127 0.229316 0.00000 -9.94977 -9.94714 -9.93603 -9.92546 -9.92144 -9.92007 -9.91985 -9.91909 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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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 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.182999 -0.265682 -0.245192 -0.080800 -0.371653 -0.364843 -0.386296 -0.392586 -0.399417 -0.355648 -0.265566 0.159877 0.281827 -0.324685 -0.348538 -0.213618 -0.228418 -0.218612 -0.596676 -0.655717 0.212638 0.168307 0.175380 0.210160 0.192947 0.205765 0.207921 0.193834 0.189261 0.215920 0.212956 0.201388 0.234223 0.241551 0.268898 0.259990 0.237336 0.235084 0.257884 0.293740 0.221090 0.229333 0.223640 0.00000 -2.59561627e-01 6.55786158e-01 -1.12341925e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6597 1.6668 -2.8554 3.3715 -106.3440 -129.2600 -130.0174 -5.0564 -5.4969 0.9633 15.5298 -7.3862 -8.1436 -5.0564 -5.4969 0.9633 79.2206 -43.3694 4.7349 13.9947 -32.5387 -16.2294 -21.8153 -6.0461 -19.6646 -1.7777 -9228.2475 -1835.0635 -689.0617 54.9153 -83.1942 134.8754 180.0432 33.2320 172.6133 -1928.5168 -1851.1505 -449.1956 52.0637 -24.6076 82.1221 0 -1225.5733078 3.755E-9 1.498E-5 11.5460142,-5.4914523,-6.0545619,-3.7593087,-4.0867751,0.7161788 C01[X(C16H23N1O2S1)] -0.2595616 0.6557862 -1.1234192 @ -0.000032715 0.000006120 0.000011579 -0.000044124 0.000016571 -0.000013612 -0.000002273 0.000015021 0.000013134 0.000019642 0.000040614 -0.000003763 0.000008706 -0.000027767 0.000026639 -0.000001506 -0.000020406 -0.000015101 -0.000011999 -0.000013377 -0.000009997 0.000006399 0.000000569 0.000012417 0.000001353 0.000004487 0.000003652 -0.000033746 -0.000016225 -0.000005518 0.000039797 0.000019660 -0.000024011 0.000045403 -0.000007956 -0.000022183 -0.000047240 -0.000018962 0.000046647 0.000060115 0.000004254 -0.000030249 0.000015345 0.000003863 -0.000024954 -0.000014807 0.000001023 -0.000005903 -0.000002751 0.000007711 -0.000004265 0.000006185 -0.000008754 0.000002831 0.000015242 -0.000013881 0.000009391 -0.000011146 0.000011295 -0.000023730 -0.000003309 0.000004138 0.000001415 -0.000001112 0.000006287 -0.000001098 -0.000000765 0.000000953 0.000001805 -0.000001584 0.000004584 -0.000001632 0.000003563 -0.000003349 0.000008417 0.000001037 0.000000621 0.000005199 0.000004167 0.000001794 0.000001702 -0.000002610 -0.000004226 0.000000344 0.000000457 -0.000005614 0.000001837 0.000000876 -0.000000602 0.000005718 0.000001991 0.000001129 0.000008867 0.000007846 -0.000007330 0.000008830 -0.000000924 -0.000008021 0.000008640 0.000001769 -0.000007885 0.000007643 -0.000006924 0.000002718 0.000006014 -0.000007359 0.000005287 -0.000005327 0.000003013 0.000005574 0.000001557 -0.000001769 0.000002162 -0.000010334 -0.000002414 0.000001299 0.000000797 -0.000008440 0.000000771 0.000003129 0.000000767 -0.000002907 0.000005600 -0.000003102 0.000001517 -0.000004704 -0.000001051 -0.000002761 0.000002578 270.24169999999987 AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000049060 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.24169999999987 0 1 AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3008.inp" -scrdir="/scratch/" chk=000049060-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049060 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000448 0.000070 0.098425 0.026328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.980526e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1659.3183785857 254 584 254 79 79 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.118574 0.000000 4.466786 2.322786 0.000000 5.943966 3.747936 5.128693 0.000000 6.903893 4.863198 6.436538 1.485642 0.000000 6.150077 4.425144 5.587848 1.486597 2.454866 0.000000 8.310271 6.163984 7.440032 2.494222 1.542897 2.929706 0.000000 7.674641 5.813231 6.694403 2.497094 2.935205 1.541727 2.533978 0.000000 8.516102 6.650194 7.799449 2.945672 2.543381 2.539015 1.546055 1.545644 0.000000 4.603662 2.425309 4.227622 1.480706 2.477767 2.472094 3.832051 3.829178 4.368003 0.000000 4.302123 1.494559 2.728467 2.471286 3.752191 3.178582 4.880154 4.440192 5.317301 1.533962 0.000000 3.362590 1.391034 1.256626 4.897828 6.109942 5.450671 7.307826 6.747745 7.735763 3.717571 2.441363 0.000000 2.902263 2.418911 2.434727 6.159174 7.268419 6.717368 8.575045 8.097346 9.037208 4.833124 3.788988 1.500069 0.000000 1.850682 3.011989 3.684259 6.595304 7.616475 7.047663 9.017149 8.525859 9.410764 5.185338 4.464725 2.606391 1.425946 0.000000 4.200011 3.595905 2.891344 7.262271 8.353259 7.902133 9.607681 9.204577 10.151558 5.994394 4.835369 2.463262 1.422597 2.456799 0.000000 2.787786 4.381335 4.838897 7.971954 8.931380 8.444317 10.363691 9.932639 10.791727 6.538073 5.854859 3.870733 2.450130 1.416803 2.808028 0.000000 4.690844 4.802056 4.278280 8.525414 9.558118 9.164079 10.872202 10.515315 11.435256 7.190625 6.140767 3.784817 2.466206 2.848122 1.408169 2.443608 0.000000 4.127470 5.118870 5.087654 8.838004 9.816349 9.404327 11.215161 10.843788 11.726194 7.424166 6.571619 4.336846 2.842397 2.465470 2.437999 1.412422 1.413313 0.000000 1.909818 3.214662 5.229889 5.444484 6.043760 5.958830 7.557010 7.486995 8.003526 4.051004 4.278194 4.005347 3.727561 2.887891 4.967136 3.689832 5.466802 4.929535 0.000000 2.807007 4.200302 6.331692 5.416369 5.818190 5.716856 7.274251 7.191091 7.567851 4.254320 4.893602 5.187707 5.123990 4.264927 6.432129 5.035675 6.959091 6.352153 1.534420 0.000000 7.021774 4.804775 6.410279 2.113106 1.106000 3.401214 2.184294 3.932115 3.503239 2.652163 3.839745 6.038824 7.127041 7.534501 8.108204 8.789812 9.276362 9.581827 5.986745 5.931102 0.000000 6.757995 5.194472 7.012175 2.162370 1.122958 2.754806 2.183125 3.363579 2.831601 2.816546 4.284813 6.526370 7.550265 7.691568 8.731761 8.959082 9.856001 9.956774 5.760768 5.272142 1.796286 0.000000 5.943341 4.762164 6.201192 2.155280 2.743634 1.123109 3.350433 2.184741 2.824250 2.803869 3.763128 5.879915 6.992055 7.097567 8.277237 8.446599 9.452820 9.527942 5.661961 5.149159 3.742103 2.565126 0.000000 5.690779 4.018888 4.864685 2.121734 3.405688 1.105044 3.931479 2.180945 3.498356 2.648842 2.823863 4.842848 6.134113 6.517169 7.297483 7.921798 8.572277 8.847338 5.836948 5.754066 4.220747 3.753380 1.791982 0.000000 9.051132 7.002601 8.402684 3.444867 2.176849 3.926709 1.107120 3.502990 2.197150 4.642750 5.806927 8.200519 9.404775 9.789932 10.433116 11.096902 11.657566 11.960701 8.118039 7.739617 2.522953 2.480923 4.158761 4.973481 0.000000 8.674547 6.219268 7.209776 2.761642 2.167076 3.344992 1.107156 2.818657 2.181388 4.090238 4.856680 7.234831 8.574242 9.181657 9.486786 10.536821 10.795679 11.274070 8.012600 7.918976 2.476692 3.090905 4.039535 4.165393 1.788357 0.000000 8.039475 5.857313 6.400743 2.767788 3.353775 2.167820 2.822707 1.106943 2.182916 4.090345 4.395071 6.642832 8.075284 8.678123 9.060665 10.094553 10.420935 10.888894 7.945538 7.840832 4.166329 4.053650 3.093442 2.480492 3.845143 2.656177 0.000000 8.024648 6.464168 7.243442 3.446682 3.930508 2.175335 3.502415 1.106973 2.196094 4.636383 5.162581 7.327114 8.644013 8.998513 9.786660 10.394194 11.078515 11.354210 8.002209 7.600732 4.973841 4.170563 2.485089 2.514056 4.358119 3.842031 1.787808 0.000000 8.467266 6.961984 8.328711 3.379301 2.833566 2.828671 2.182134 2.180945 1.110037 4.632048 5.758378 8.128785 9.334228 9.544958 10.534748 10.892395 11.760161 11.922612 7.876293 7.237219 3.845466 2.664569 2.655456 3.835505 2.500611 3.094454 3.094645 2.496561 0.000000 9.578985 7.631641 8.616286 3.940563 3.506656 3.503701 2.193339 2.194047 1.106288 5.399192 6.245073 8.656085 10.003488 10.438274 11.072705 11.829612 12.384918 12.731981 9.103458 8.670776 4.348981 3.845373 3.840971 4.346114 2.559098 2.504033 2.505615 2.561256 1.780984 0.000000 4.884123 2.678338 4.621094 2.114147 2.527788 3.387313 3.991048 4.602413 4.852379 1.105585 2.157963 3.994631 4.948933 5.293205 6.012244 6.550386 7.136247 7.368893 3.955809 4.258383 2.242960 2.843950 3.654679 3.715555 4.613090 4.220390 4.831573 5.503961 5.102288 5.862150 0.000000 3.928630 2.596686 4.616363 2.171952 3.008358 2.640789 4.394136 4.143985 4.701036 1.117623 2.177337 3.917505 4.821093 4.871130 6.124232 6.192045 7.212959 7.241177 3.364560 3.310465 3.345729 2.937140 2.532270 2.761556 5.137476 4.861618 4.628214 4.763353 4.720870 5.786829 1.788962 0.000000 4.449663 2.119826 2.670991 2.753034 4.206629 2.932487 5.137772 4.124495 5.266775 2.210108 1.104101 2.680755 4.077626 4.737895 5.132371 6.145552 6.455312 6.886642 4.809687 5.314443 4.530503 4.720553 3.568821 2.225374 6.157335 5.110916 4.038573 4.664545 5.720595 6.138104 3.101686 2.593204 0.000000 5.198204 2.130990 2.690343 2.778990 3.919316 3.702014 4.881608 4.703471 5.499293 2.192195 1.103171 2.730763 4.130485 5.052134 4.912540 6.379447 6.268711 6.900793 5.104062 5.829550 3.811769 4.670339 4.476509 3.431700 5.792476 4.620619 4.425900 5.532565 6.108059 6.322278 2.481178 3.103921 1.790569 0.000000 5.061033 3.826663 2.570198 7.250320 8.364537 7.931949 9.510361 9.119001 10.086287 6.113907 4.819561 2.597659 2.164775 3.437718 1.094856 3.902375 2.181558 3.437033 5.762090 7.195700 8.088362 8.874305 8.445239 7.310808 10.360323 9.265131 8.845648 9.735422 10.577524 10.941233 6.139895 6.423238 5.089299 4.669870 0.000000 2.850067 5.087407 5.783706 8.484519 9.378384 8.881629 10.842114 10.400755 11.218046 7.046582 6.537650 4.761299 3.434610 2.163355 3.902187 1.094580 3.438567 2.180724 3.690007 4.837884 9.279640 9.280451 8.750335 8.398345 11.533577 11.112339 10.663136 10.808929 11.215461 12.281346 7.062138 6.549493 6.808547 7.169199 4.996188 0.000000 5.784905 5.720475 4.937142 9.389497 10.413992 10.070414 11.689339 11.373409 12.297220 8.094814 6.986284 4.636544 3.455089 3.943180 2.173355 3.439816 1.095094 2.183061 6.520121 8.025003 10.079420 10.771722 10.420978 9.467766 12.472379 11.540436 11.207040 11.958037 12.676333 13.216727 8.001887 8.197292 7.301281 6.989297 2.515657 4.349916 0.000000 4.959643 6.191879 6.157619 9.892351 10.834554 10.458757 12.254407 11.911755 12.777336 8.463091 7.654566 5.432031 3.937820 3.452643 3.434853 2.175774 2.183364 1.095474 5.704337 7.069398 10.577417 10.936075 10.542751 9.909696 12.974857 12.330361 11.975478 12.411588 12.944707 13.793271 8.370019 8.241824 7.974370 7.982329 4.350467 2.510460 2.523694 0.000000 2.473439 3.964254 5.826721 6.401733 6.909427 7.012955 8.444126 8.531536 8.987726 4.984868 5.157343 4.570806 3.978216 2.995009 5.012752 3.389349 5.252028 4.548782 1.102933 2.198147 6.730036 6.619401 6.727075 6.910238 8.941805 8.878834 8.968070 9.079977 8.856822 10.086863 4.726603 4.389886 5.760693 5.872672 5.893764 3.246133 6.253201 5.176404 0.000000 2.459044 2.428280 4.604710 4.649895 5.247260 5.368643 6.770120 6.867602 7.350917 3.206208 3.429779 3.412465 3.419297 3.005664 4.638374 4.017715 5.343904 5.082233 1.100541 2.201516 5.086362 5.109381 5.233798 5.300112 7.346956 7.137113 7.236365 7.497873 7.339078 8.435544 2.976576 2.751725 4.135647 4.152923 5.276815 4.287297 6.355774 5.960299 1.804720 0.000000 3.805557 4.750297 7.000712 5.525481 5.645916 5.981189 7.103135 7.381278 7.534864 4.454048 5.327571 5.853607 5.834973 5.060955 7.080360 5.773990 7.596013 7.015531 2.175796 1.105952 5.647768 4.999751 5.386231 6.207277 7.421221 7.798661 8.066621 7.870215 7.151495 8.627633 4.232873 3.611750 5.891178 6.166153 7.803369 5.581016 8.625266 7.697431 2.550754 2.563141 0.000000 2.997500 5.058990 7.041248 6.398619 6.822627 6.546905 8.238482 8.004418 8.419141 5.275360 5.829412 5.893662 5.648353 4.580374 6.924506 5.131084 7.293198 6.503405 2.195073 1.104774 6.993920 6.214907 5.891446 6.518851 8.694843 8.923177 8.698747 8.306055 8.011207 9.511453 5.348932 4.278791 6.137995 6.803529 7.779479 4.707996 8.362387 7.104574 2.553537 3.120922 1.788466 0.000000 2.997461 3.983841 6.083736 4.659993 5.140501 4.764612 6.521334 6.220213 6.658202 3.654551 4.391282 5.061052 5.277782 4.593532 6.664423 5.568052 7.362507 6.888012 2.190657 1.105159 5.434019 4.579672 4.126524 4.803134 7.050338 7.202047 6.919097 6.561493 6.306570 7.752773 3.894669 2.588419 4.667747 5.401926 7.330219 5.478030 8.441569 7.693470 3.116680 2.544407 1.788609 1.789705 0.000000 C16H23NO2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.24169999999987 AuxInfo=1/0/N:20,19,9,17,18,7,8,15,16,5,6,10,11,13,14,12,4,3,2,1/E:(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,14.3,15.3,16.3,18.1/rA:43SOO1NCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s4;s2s10;s2s3;s12;s1s13;s13;s14;s15;s16s17;s1;s19;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s15;s16;s17;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6080521 0.1306391 0.1155578 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= 14535 NPrTT= 72119 LenC2= 12263 LenP2D= 37601. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 7.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 242 242 242 242 242 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1225.17049437579 -1225.13693858151 0.033555794288 -1225.38612774156 -0.249189160053 -1224.57629151402 0.809836227540 -1225.50123980979 -0.924948295769 -1225.56774134517 -0.066501535380 -1225.57280433138 -0.005062986211 -1225.57305134062 -0.000247009237 -1225.57308650449 -0.000035163873 -1225.57328941193 -0.000202907437 -1225.57328783219 0.000001579737 -1225.57329011026 -0.000002278075 -1225.57329005556 0.000000054702 -1225.57329019562 -0.000000140061 -1225.57329020254 -0.000000006915 -1225.57329020266 -0.000000000118 -1225.57329020263 0.000000000026 -1225.57329020 17 1.220265120646e+03 -6.191515141634e+03 2.086358352200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916521. IVT= 215656 IEndB= 215656 NGot= 939524096 MDV= 414898136 LenX= 414898136 LenY= 414833179 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523408 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532713531. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.38D-14 1.00D-09 XBig12= 3.55D+02 8.82D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.38D-14 1.00D-09 XBig12= 1.36D+02 3.51D+00. 129 vectors produced by pass 2 Test12= 1.38D-14 1.00D-09 XBig12= 4.61D-01 6.54D-02. 129 vectors produced by pass 3 Test12= 1.38D-14 1.00D-09 XBig12= 2.19D-04 1.21D-03. 73 vectors produced by pass 4 Test12= 1.38D-14 1.00D-09 XBig12= 2.47D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.38D-14 1.00D-09 XBig12= 3.08D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 1.38D-14 1.00D-09 XBig12= 8.33D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 597 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.293 -16.025 202.452 -7.364 1.395 142.260 402.185 -17.695 387.464 -18.159 3.688 248.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3652.500S 2017-05-12T16:17:54.000+02:00 -88.07278 -18.80512 -18.75684 -13.99101 -10.02859 -9.94977 -9.94714 -9.93604 -9.92545 -9.92145 -9.92007 -9.91986 -9.91910 -9.91852 -9.91834 -9.91727 -9.89454 -9.89120 -9.89063 -9.89011 -7.67380 -5.69751 -5.69273 -5.68206 -1.00633 -0.92686 -0.84345 -0.79586 -0.72834 -0.72594 -0.70647 -0.69011 -0.68005 -0.67554 -0.62891 -0.60273 -0.57041 -0.56071 -0.55473 -0.53810 -0.53071 -0.50938 -0.49022 -0.47460 -0.44109 -0.43941 -0.43161 -0.41993 -0.41055 -0.40393 -0.40162 -0.39824 -0.39417 -0.38915 -0.38432 -0.37429 -0.36217 -0.35639 -0.35440 -0.34619 -0.34457 -0.33715 -0.33066 -0.32455 -0.31741 -0.30973 -0.30351 -0.30175 -0.29663 -0.28130 -0.27898 -0.27315 -0.27125 -0.25524 -0.24402 -0.23279 -0.22274 -0.18607 -0.16701 -0.08227 -0.05371 -0.01424 0.01467 0.02911 0.04743 0.07055 0.08705 0.09263 0.09971 0.10012 0.10483 0.10721 0.11023 0.11485 0.12501 0.12811 0.12870 0.13279 0.13642 0.14003 0.15019 0.15593 0.15881 0.16429 0.16993 0.17535 0.17846 0.18038 0.18845 0.18996 0.19603 0.20007 0.20077 0.20424 0.20836 0.21618 0.22206 0.22217 0.22781 0.23472 0.23705 0.24540 0.25061 0.25480 0.25904 0.26686 0.27901 0.28639 0.28781 0.29284 0.29976 0.30118 0.30800 0.31321 0.31785 0.31886 0.33131 0.33922 0.34240 0.35001 0.35667 0.36004 0.36451 0.36833 0.37048 0.37587 0.37996 0.39145 0.40171 0.40690 0.41764 0.42073 0.42378 0.43077 0.43645 0.44264 0.44784 0.45905 0.46667 0.47599 0.48976 0.49140 0.49880 0.50694 0.51811 0.53416 0.54266 0.55234 0.55847 0.56366 0.58934 0.60524 0.60938 0.65307 0.67085 0.67317 0.68284 0.71845 0.72475 0.75610 0.76595 0.78777 0.81337 0.83070 0.83969 0.85538 0.86579 0.88403 0.89435 0.90412 0.91477 0.92886 0.93467 0.94174 0.95371 0.95792 0.98324 0.99061 1.00029 1.00392 1.00733 1.03229 1.04937 1.06063 1.07732 1.08875 1.10234 1.10378 1.11692 1.12197 1.13467 1.14302 1.15946 1.16627 1.17489 1.18925 1.20362 1.21706 1.22841 1.26187 1.28159 1.29185 1.31943 1.36284 1.40004 1.45618 1.46171 1.57454 1.67448 1.76139 5.16207 5.20061 5.27057 7.47526 22.27980 22.47398 22.49206 22.52430 22.53616 22.56112 22.58083 22.58531 22.59748 22.63285 22.64472 22.66149 22.67023 22.67318 22.67838 22.77169 31.54863 41.51105 41.55372 191.72492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.182899 -0.265743 -0.245194 -0.080743 -0.371420 -0.364859 -0.386398 -0.392535 -0.399523 -0.355656 -0.265506 0.159991 0.281442 -0.324429 -0.348494 -0.213530 -0.228379 -0.218610 -0.596661 -0.655696 0.212585 0.168263 0.175320 0.210159 0.192952 0.205777 0.207900 0.193851 0.189285 0.215946 0.212966 0.201374 0.234203 0.241544 0.268881 0.259975 0.237342 0.235095 0.257861 0.293724 0.221085 0.229326 0.223631 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 S O O N C C C C C C C C C C C C C C C C 0.182899 -0.265743 -0.245194 -0.080743 0.009428 0.020620 0.012330 0.009217 0.005709 0.058683 0.210241 0.159991 0.281442 -0.324429 -0.079613 0.046444 0.008963 0.016486 -0.045077 0.018346 0.00000 -2.81447245e-01 9.21707693e-01 -9.11275652e-01 2.71292663e+02 -1.60250968e+01 2.02452031e+02 -7.36383688e+00 1.39505939e+00 1.42260204e+02 -10.0660 -7.5973 -0.0005 0.0012 0.0020 3.9791 15.8025 16.8855 25.4903 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0868 14.8736 25.3802 41.2377 46.7370 67.2086 72.1269 101.5734 106.9584 114.9292 157.2045 165.5096 202.9937 226.5576 230.7253 238.9660 256.0519 269.9609 291.6725 318.4077 349.3677 377.7656 407.5597 417.0889 432.9537 447.9187 461.4851 496.6762 537.2152 570.3556 614.1864 638.8851 682.6954 703.4842 750.1364 757.1283 785.0112 788.7790 791.1817 804.0188 817.3147 851.9774 856.8631 893.2032 902.1741 912.6045 957.0305 971.3378 991.9682 994.4441 999.8596 1022.4849 1029.2153 1031.6205 1044.0170 1050.1610 1065.6638 1085.9045 1091.5369 1101.2778 1113.3287 1121.0053 1124.5173 1149.7949 1159.4606 1173.7308 1178.8029 1234.0539 1235.2329 1246.1735 1259.2361 1265.6215 1267.1774 1269.2586 1283.5703 1293.8568 1319.0000 1331.6586 1340.7691 1347.1476 1353.5214 1363.4276 1371.4642 1391.4608 1396.6789 1417.5961 1450.1803 1454.3327 1459.7655 1460.1639 1464.0139 1466.0804 1467.8139 1470.0814 1475.9916 1480.4447 1483.5867 1565.8077 1594.8379 1605.1977 2821.0456 2830.4919 2886.0072 2968.2465 2981.3939 2986.0265 2988.7363 3023.1312 3024.5661 3030.4675 3033.7720 3036.4828 3039.2532 3047.7911 3056.9991 3075.7898 3078.3695 3096.2795 3118.9590 3133.3702 3146.8476 3158.6825 3170.6529 2.9959 4.7768 4.0051 3.9462 4.0953 4.3331 3.1524 4.1684 2.6320 2.3016 4.3704 3.8091 4.2289 1.9599 1.4059 3.2588 3.2094 4.1450 4.0543 2.5789 4.3126 1.9862 3.0682 4.6257 5.5486 2.8727 3.6583 3.9862 2.9727 2.4383 4.3465 6.5555 5.3931 6.9880 3.5806 2.2425 1.7372 1.1351 1.2761 1.3916 6.2603 1.5522 2.4064 1.5993 2.5750 3.7040 1.3091 1.3966 1.8368 2.5055 1.3491 7.1726 2.6201 1.3601 1.9540 1.9289 2.2806 2.4902 2.9151 1.6181 2.0856 1.7867 2.1328 1.3157 2.3586 1.0608 1.1901 1.9414 1.3564 1.6614 1.2461 1.1796 1.3551 1.5167 1.2273 1.3885 1.3883 1.3116 1.4174 1.5064 1.4678 7.7815 1.4455 1.2097 1.4732 2.1317 1.0914 2.4126 1.0872 1.0842 1.0874 1.0798 1.0566 1.0860 1.0925 1.0506 1.0860 6.4936 6.2274 11.6481 1.0716 1.0700 1.0692 1.0628 1.0353 1.0614 1.0611 1.0594 1.0881 1.0597 1.0924 1.0878 1.0904 1.1034 1.1036 1.0977 1.1005 1.1084 1.1071 1.0857 1.0899 1.0948 1.1009 0.0004 0.0006 0.0015 0.0040 0.0053 0.0115 0.0097 0.0253 0.0177 0.0179 0.0636 0.0615 0.1027 0.0593 0.0441 0.1096 0.1240 0.1780 0.2032 0.1540 0.3101 0.1670 0.3003 0.4741 0.6128 0.3396 0.4590 0.5794 0.5055 0.4673 0.9660 1.5765 1.4810 2.0376 1.1871 0.7574 0.6308 0.4161 0.4706 0.5300 2.4639 0.6638 1.0410 0.7517 1.2348 1.8175 0.7065 0.7764 1.0649 1.4598 0.7947 4.4181 1.6352 0.8529 1.2548 1.2533 1.5259 1.7301 2.0464 1.1563 1.5231 1.3229 1.5891 1.0248 1.8682 0.8610 0.9743 1.7420 1.2194 1.5201 1.1642 1.1133 1.2820 1.4396 1.1914 1.3696 1.4230 1.3704 1.5012 1.6107 1.5843 8.5228 1.6019 1.3800 1.6932 2.5239 1.3523 3.0065 1.3650 1.3620 1.3732 1.3674 1.3412 1.3828 1.4022 1.3567 1.4083 9.3802 9.3323 17.6833 5.0246 5.0510 5.2471 5.5169 5.4218 5.5759 5.5845 5.7045 5.8645 5.7340 5.9238 5.9093 5.9341 6.0387 6.0764 6.1186 6.1445 6.2608 6.3451 6.2804 6.3591 6.4359 6.5207 0.3325 0.4138 0.1778 0.6836 0.9658 0.4884 0.6349 0.8837 2.0561 2.5570 0.5667 0.0878 1.7119 1.2739 0.4323 0.2766 3.5562 2.0692 1.4841 7.6206 3.1691 6.1258 12.7006 1.5234 0.4909 0.3180 0.3998 14.1990 0.5283 0.2611 3.8875 2.3472 20.0875 12.2654 11.2895 31.5628 36.3070 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