Gaussian 09 GINC-KIMIK2073 CBGUSER 000260209 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.20899999999983 0 1 AuxInfo=1/0/N:15,18,16,7,6,14,13,9,11,12,8,10,17,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.3/rA:37S3OO1O1NCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s6;s6;s1s7;s2s8;s8;s11;s10;s12s13;s12;s1;s2s4s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20118.inp" -scrdir="/scratch/" chk=000260209.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000260209 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 32 16 16 16 14 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 31.9720718 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 18 18 18 3 9 16 10 17 17 17 18 34 7 8 19 20 9 21 22 10 11 23 24 13 12 25 14 15 14 26 27 28 29 30 31 32 33 35 36 37 1.4947 1.8278 1.8132 1.4038 1.4097 1.211 1.3929 1.4856 1.034 1.5393 1.5015 1.117 1.1068 1.5241 1.1168 1.107 1.4096 1.3993 1.1014 1.1065 1.3969 1.4057 1.0886 1.4034 1.4947 1.396 1.089 1.0881 1.0986 1.0977 1.1002 1.0919 1.097 1.0936 1.1039 1.1036 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 9 10 17 17 18 7 7 7 8 8 19 6 6 6 9 9 21 6 6 10 1 1 1 7 7 23 2 2 8 8 8 12 11 11 14 10 10 14 12 12 13 12 12 12 28 28 29 1 1 1 31 31 32 2 2 4 5 5 5 35 35 36 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 9 16 16 17 18 34 34 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 8 13 13 12 25 25 14 15 15 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 35 36 37 36 37 37 105.9251 106.3971 98.1428 118.8843 116.6703 116.6492 113.0534 111.9672 110.3329 110.0122 107.8054 111.1602 105.3333 111.7006 108.4559 109.5578 110.7086 110.8156 105.384 121.503 121.1894 117.2897 107.914 110.0868 110.5444 111.5075 110.7607 106.0493 120.9743 115.979 122.7351 121.1207 119.5049 119.3736 119.9546 119.5675 120.4758 118.6923 119.8039 121.5031 120.1995 120.2415 119.5583 111.6734 112.7118 110.8471 107.0013 107.3065 107.007 110.8059 109.4952 113.6787 107.9007 108.3874 106.3297 122.9122 106.9892 129.8921 107.9331 111.6026 111.2718 108.1285 108.6115 109.1904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 16 16 16 3 3 3 9 9 9 17 17 10 10 18 18 34 34 17 17 17 34 34 34 8 8 8 19 19 19 20 20 20 7 7 19 19 20 20 6 6 6 21 21 21 22 22 22 6 6 11 11 6 6 10 10 2 2 8 8 8 8 25 25 11 11 15 15 11 11 11 14 14 14 10 10 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 10 10 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 7 23 24 7 23 24 31 32 33 31 32 33 8 13 4 5 2 4 2 4 35 36 37 35 36 37 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 1 23 24 1 23 24 1 23 24 2 13 2 13 12 25 12 25 14 26 14 26 14 15 14 15 13 27 13 27 28 29 30 28 29 30 12 27 12 27 -74.2471 163.8507 47.0164 176.0358 54.1336 -62.7006 -179.1709 61.926 -56.8204 -69.8396 171.2573 52.511 73.5419 -112.6983 3.432 178.6784 164.2181 -20.9843 26.2845 -158.9179 142.2045 23.5259 -98.7198 -78.3967 162.9248 40.6791 -162.6245 -40.3457 74.1961 -42.5514 79.7274 -165.7308 73.2397 -164.4816 -49.9398 61.3828 -120.1984 -60.1557 118.263 -175.1251 3.2936 152.202 -86.7777 31.0731 31.2245 152.2448 -89.9044 -85.3356 35.6847 153.5355 -9.2255 177.4451 172.2966 -1.0328 -178.0556 1.6453 0.4273 -179.8718 -172.5825 7.112 1.0565 -179.2489 0.1209 179.6005 -179.5805 -0.1008 -0.1095 179.5613 -179.5843 0.0864 50.2576 170.7499 -69.3379 -130.2655 -9.7733 110.139 -0.4587 179.8683 179.8521 0.1791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 222 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 10069 LenP2D= 31860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.26D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00101 0.00257 0.00448 0.00606 0.00769 0.00798 0.01069 0.01286 0.01544 0.01698 0.01904 0.02028 0.02047 0.02079 0.02099 0.02126 0.02138 0.03234 0.03758 0.04379 0.04713 0.04796 0.05010 0.05652 0.06740 0.07141 0.07163 0.07229 0.07301 0.07389 0.07782 0.07854 0.08295 0.08904 0.09360 0.09885 0.12038 0.12194 0.12834 0.14243 0.15467 0.15808 0.15955 0.15980 0.15998 0.16001 0.16003 0.16015 0.16042 0.16099 0.16211 0.16344 0.16690 0.18824 0.22135 0.22386 0.22517 0.22702 0.23608 0.24112 0.24415 0.24518 0.24743 0.25001 0.25134 0.25971 0.27937 0.29864 0.31851 0.32011 0.32395 0.32819 0.32885 0.32969 0.33010 0.33079 0.33302 0.33330 0.33502 0.33658 0.33712 0.33865 0.33957 0.34022 0.34420 0.34667 0.34927 0.34968 0.35057 0.35931 0.39635 0.41261 0.41655 0.42547 0.44815 0.44864 0.45357 0.45960 0.47320 0.49625 0.53402 0.72973 0.99303 1.36153 RFO step: Lambda=-8.20280348D-08. 1 2 3 0.00199017 0.00000392 0.00000000 0.00000274 0.00000015 0.00000015 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.18531 3.70200 3.62089 2.69523 2.73222 2.37298 2.58128 2.76907 1.97531 2.94750 2.87529 2.09559 2.09034 2.89513 2.08929 2.08878 2.68663 2.67063 2.08549 2.08673 2.65291 2.68322 2.07538 2.67694 2.87151 2.67050 2.06748 2.07155 2.08950 2.08560 2.09207 2.08100 2.07711 2.07909 2.08935 2.08214 2.09233 1.81055 1.80628 1.68813 2.06964 2.11143 2.09692 2.07299 1.96288 1.89052 1.92601 1.90207 1.91797 1.86122 1.95266 1.87371 1.92079 1.89732 1.93731 1.87929 2.09909 2.13064 2.05346 1.89752 1.84192 1.81297 2.00768 1.95636 1.93281 2.07633 2.08198 2.12171 2.13302 2.07083 2.07933 2.06350 2.10573 2.11388 2.08550 2.07745 2.12024 2.10918 2.08822 2.08578 1.94718 1.94477 1.94106 1.88202 1.86945 1.87577 1.90935 1.85127 1.86616 1.94163 1.95576 1.93496 2.14989 1.88958 2.24357 1.93462 1.90086 1.94060 1.90232 1.88919 1.89553 -1.01800 3.10255 1.06802 -2.86289 1.25767 -0.77687 -2.95239 1.23495 -0.83090 -1.10386 3.08348 1.01763 1.41430 -1.81140 0.44542 -2.71304 -3.00433 0.11921 0.20329 -2.95636 2.08993 -0.00285 -2.09093 -1.11681 3.07360 0.98552 -2.85943 -0.77924 1.26137 -0.75618 1.32400 -2.91857 1.27528 -2.92772 -0.88711 1.11805 -2.02327 -0.97854 2.16333 -3.01217 0.12970 2.64119 -1.58154 0.64706 0.57499 2.63545 -1.41914 -1.48891 0.57155 2.80014 -0.08499 -3.14049 3.05633 0.00084 3.14082 -0.00097 -0.00051 3.14090 -3.05426 0.08792 0.00097 -3.14004 -0.00160 3.12747 3.14018 -0.01393 0.00344 3.14157 -3.12556 0.01257 0.84788 2.95250 -1.23821 -2.30660 -0.20199 1.89050 -0.00316 -3.14130 3.13782 -0.00031 0.00013 -0.00009 0.00002 0.00003 0.00004 -0.00006 0.00003 0.00001 0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00012 -0.00065 -0.00020 0.00007 0.00030 0.00001 -0.00004 0.00002 0.00006 0.00002 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0.00138 0.00101 0.00118 0.00122 0.00085 0.00102 0.00122 0.00085 0.00102 0.00001 -0.00014 0.00013 -0.00003 0.00018 0.00003 0.00121 0.00145 0.00134 0.00152 0.00176 0.00166 0.00145 0.00169 0.00159 -0.00019 -0.00012 -0.00004 0.00003 0.00014 0.00017 -0.00001 0.00001 0.00004 -0.00003 -0.00003 -0.00010 -0.00001 -0.00010 -0.00003 -0.00013 0.00001 0.00003 0.00011 0.00013 -0.00082 -0.00078 -0.00081 -0.00092 -0.00088 -0.00091 0.00001 -0.00002 0.00008 0.00005 0.00021 -0.00030 0.00009 0.00002 0.00005 -0.00004 -0.00002 0.00003 0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00003 -0.00012 0.00006 0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00007 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00005 0.00015 0.00002 -0.00006 -0.00012 -0.00001 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1.89751 1.84227 1.81302 2.00766 1.95598 1.93287 2.07644 2.08189 2.12168 2.13304 2.07080 2.07935 2.06349 2.10577 2.11386 2.08552 2.07744 2.12022 2.10918 2.08821 2.08579 1.94719 1.94475 1.94103 1.88207 1.86945 1.87575 1.90936 1.85112 1.86642 1.94162 1.95570 1.93492 2.14984 1.88952 2.24368 1.93484 1.90089 1.94030 1.90216 1.88917 1.89575 -1.02135 3.09903 1.06426 -2.86619 1.25418 -0.78059 -2.95442 1.23301 -0.83284 -1.10607 3.08136 1.01551 1.41394 -1.81189 0.44563 -2.71287 -3.00384 0.11966 0.20286 -2.95682 2.08523 -0.00751 -2.09570 -1.12059 3.06985 0.98167 -2.85766 -0.77781 1.26298 -0.75452 1.32533 -2.91707 1.27695 -2.92638 -0.88560 1.11778 -2.02356 -0.97875 2.16309 -3.01229 0.12955 2.64260 -1.57971 0.64861 0.57663 2.63751 -1.41735 -1.48729 0.57360 2.80191 -0.08507 -3.14042 3.05629 0.00094 3.14083 -0.00091 -0.00052 3.14093 -3.05421 0.08794 0.00087 -3.14016 -0.00167 3.12733 3.14007 -0.01411 0.00352 -3.14156 -3.12542 0.01269 0.84608 2.95075 -1.24000 -2.30847 -0.20379 1.88863 -0.00316 -3.14127 3.13785 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000018 0.008376 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.996558e-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 1 1 1 2 2 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 16 16 16 18 18 18 3 9 16 10 17 17 17 18 34 7 8 19 20 9 21 22 10 11 23 24 13 12 25 14 15 14 26 27 28 29 30 31 32 33 35 36 37 1.6856 1.959 1.9161 1.4263 1.4458 1.2557 1.366 1.4653 1.0453 1.5597 1.5215 1.1089 1.1062 1.532 1.1056 1.1053 1.4217 1.4132 1.1036 1.1042 1.4039 1.4199 1.0982 1.4166 1.5195 1.4132 1.0941 1.0962 1.1057 1.1036 1.1071 1.1012 1.0992 1.1002 1.1056 1.1018 1.1072 -DE/DX = 0.0001|-DE/DX = -0.0001|-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|-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 3 3 9 10 17 17 18 7 7 7 8 8 19 6 6 6 9 9 21 6 6 10 1 1 1 7 7 23 2 2 8 8 8 12 11 11 14 10 10 14 12 12 13 12 12 12 28 28 29 1 1 1 31 31 32 2 2 4 5 5 5 35 35 36 1 1 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 9 16 16 17 18 34 34 8 19 20 19 20 20 9 21 22 21 22 22 10 11 11 7 23 24 23 24 24 8 13 13 12 25 25 14 15 15 14 26 26 13 27 27 28 29 30 29 30 30 31 32 33 32 33 33 4 5 5 35 36 37 36 37 37 103.7369 103.4925 96.7227 118.5815 120.9759 120.1448 118.7737 112.4649 108.319 110.352 108.9805 109.8918 106.64 111.8794 107.3558 110.053 108.7086 110.9995 107.6755 120.269 122.0766 117.6544 108.7198 105.5343 103.8753 115.0314 112.0912 110.7419 118.965 119.2885 121.565 122.2132 118.6501 119.1368 118.2301 120.6494 121.1165 119.4901 119.029 121.4808 120.8469 119.6464 119.5064 111.565 111.427 111.2145 107.832 107.1116 107.4737 109.3975 106.0702 106.9234 111.247 112.0567 110.865 123.1796 108.265 128.5471 110.8455 108.9114 111.1884 108.9946 108.2424 108.6059 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 16 16 16 3 3 3 9 9 9 17 17 10 10 18 18 34 34 17 17 17 34 34 34 8 8 8 19 19 19 20 20 20 7 7 19 19 20 20 6 6 6 21 21 21 22 22 22 6 6 11 11 6 6 10 10 2 2 8 8 8 8 25 25 11 11 15 15 11 11 11 14 14 14 10 10 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 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 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 9 9 9 9 9 9 16 16 16 16 16 16 10 10 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 7 23 24 7 23 24 31 32 33 31 32 33 8 13 4 5 2 4 2 4 35 36 37 35 36 37 9 21 22 9 21 22 9 21 22 10 11 10 11 10 11 1 23 24 1 23 24 1 23 24 2 13 2 13 12 25 12 25 14 26 14 26 14 15 14 15 13 27 13 27 28 29 30 28 29 30 12 27 12 -58.3273 177.7633 61.1928 -164.0313 72.0594 -44.5111 -169.1594 70.7577 -47.6069 -63.2464 176.6707 58.3061 81.0332 -103.7857 25.5209 -155.4455 -172.1357 6.83 11.6475 -169.3868 119.744 -0.1635 -119.8016 -63.9883 176.1042 56.4661 -163.8334 -44.6473 72.271 -43.3262 75.8599 -167.2219 73.0679 -167.7461 -50.8278 64.0594 -115.9248 -56.066 123.9499 -172.5845 7.4314 151.329 -90.6154 37.0736 32.9445 151.0001 -81.3109 -85.3081 32.7475 160.4365 -4.8698 -179.9369 175.115 0.048 179.9555 -0.0553 -0.029 179.9601 -174.996 5.0377 0.0555 -179.9108 -0.0915 179.1908 179.9193 -0.7983 0.1973 -180.0011 -179.0815 0.72 48.5801 169.1656 -70.944 -132.1585 -11.5729 108.3174 -0.1813 -179.9832 179.7841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.20899999999983 AuxInfo=1/0/N:15,18,16,7,6,14,13,9,11,12,8,10,17,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.3/rA:37S3OO1O1NCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s6;s6;s1s7;s2s8;s8;s11;s10;s12s13;s12;s1;s2s4s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.434669 0.000000 1.494747 3.783629 0.000000 5.121258 2.304129 4.372427 0.000000 4.095467 2.252755 2.846979 2.360103 0.000000 4.064758 2.924495 4.321479 3.203701 4.238622 0.000000 2.716165 2.991550 3.219280 3.870555 4.001419 1.539253 0.000000 5.093518 2.448340 5.114889 3.215331 4.381131 1.501495 2.520496 0.000000 1.827790 3.990279 2.659765 4.310678 4.210067 2.535191 1.524131 3.848081 0.000000 5.256218 1.403776 4.908004 2.754835 3.575335 2.540363 3.123567 1.409612 4.410949 0.000000 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4.778152 2.867717 3.569457 2.552854 3.173232 1.421704 4.465656 0.000000 6.456455 3.728350 6.402894 4.646244 5.587688 2.568300 3.639577 1.413239 4.995863 2.425610 0.000000 7.566690 4.254199 7.318773 5.133214 6.335225 3.882332 4.839136 2.480471 6.271762 2.830604 1.419899 0.000000 6.668167 2.442142 5.911353 3.562614 4.608490 3.853359 4.475516 2.466090 5.833950 1.403858 2.813062 2.461023 0.000000 7.638221 3.732789 7.086619 4.658360 5.904504 4.365208 5.159789 2.843798 6.606095 2.433330 2.434264 1.416578 1.413168 0.000000 8.881810 5.773630 8.757852 6.527227 7.836318 5.120758 6.097888 3.867114 7.504546 4.350044 2.554392 1.519538 3.858067 2.557434 0.000000 1.916095 5.848500 2.831919 6.610889 4.627350 5.316725 4.265129 6.573723 2.896204 6.785557 7.801557 9.008077 8.113765 9.125542 10.322688 0.000000 4.816824 1.445827 3.767665 1.255728 1.365954 3.311074 3.674104 3.247004 4.216041 2.469349 4.544512 5.157393 3.423229 4.680433 6.645835 5.657320 0.000000 4.794194 3.674595 3.629588 2.918573 1.465331 4.990258 4.983448 5.461248 4.748665 4.889460 6.816245 7.576623 5.861252 7.143493 9.050645 4.839769 2.464418 0.000000 4.274560 2.818197 4.239457 3.068170 3.217853 1.108940 2.179418 2.154623 2.664290 2.814913 3.296582 4.513716 4.151215 4.835993 5.794896 5.056154 2.728809 4.145514 0.000000 4.784930 3.969119 5.223418 4.654642 4.861877 1.106159 2.203747 2.164249 2.926614 3.458093 2.657018 4.074083 4.627313 4.864092 5.061955 5.736769 4.330607 5.879119 1.776475 0.000000 2.757757 2.264685 2.586229 4.158674 3.142640 2.164258 1.105604 2.661771 2.157801 2.739678 3.890318 4.868144 3.976634 4.881803 6.246650 4.362056 3.103538 4.494452 2.586151 3.082277 0.000000 3.275924 3.782015 3.905424 5.507809 4.797877 2.199295 1.105335 2.918429 2.186917 3.673125 3.652928 4.805194 4.804183 5.272258 5.905226 4.835439 4.646506 6.056321 3.090336 2.488333 1.785000 0.000000 2.492724 5.027349 3.786700 6.062741 4.939360 3.127864 2.235133 4.535687 1.103594 5.319246 5.430638 6.773078 6.665300 7.288332 7.866036 3.106448 5.259619 5.733792 3.352050 3.112204 3.076954 2.462822 0.000000 2.468732 3.962224 3.004075 4.534565 3.343929 2.678125 2.199767 4.059993 1.104248 4.540847 5.243428 6.519791 5.942789 6.794999 7.796946 2.802536 3.783632 3.984041 2.311348 3.085458 2.668098 3.097292 1.816719 0.000000 6.698237 4.613222 6.901235 5.416653 6.276250 2.767029 3.857002 2.166034 5.068106 3.420574 1.098244 2.177333 3.911304 3.429491 2.751405 7.948612 5.330888 7.446681 3.558203 2.395694 4.375864 3.718070 5.284959 5.357915 0.000000 7.036192 2.649857 6.047315 3.653887 4.624307 4.710955 5.173459 3.446304 6.448377 2.158334 3.906890 3.459458 1.094065 2.192900 4.748199 8.463750 3.512949 5.797948 4.879356 5.580078 4.491965 5.566920 7.364727 6.507832 5.005097 0.000000 8.628590 4.611920 7.996761 5.427322 6.765064 5.461363 6.218395 3.939999 7.675428 3.424415 3.431568 2.178217 2.173638 1.096217 2.766120 10.148737 5.528347 7.965883 5.909440 5.941927 5.881062 6.288949 8.365603 7.868639 4.339979 2.524500 0.000000 8.852970 6.255856 8.915046 7.229381 8.310975 5.250781 6.082597 4.178551 7.467826 4.869142 2.812286 2.183281 4.558576 3.356678 1.105714 10.331027 7.216862 9.575635 6.066805 5.043073 6.344929 5.703429 7.695991 7.883554 2.682027 5.495376 3.639396 0.000000 9.618243 6.263646 9.373173 7.053246 8.411105 6.017131 6.909044 4.655141 8.366430 4.868382 3.466575 2.179985 4.078936 2.670743 1.103650 11.131663 7.188428 9.638315 6.670131 6.066527 6.926041 6.707573 8.787655 8.673203 3.811418 4.784493 2.425230 1.785507 0.000000 9.407534 6.267081 9.311493 6.648316 8.174470 5.406706 6.578216 4.269335 7.885541 4.853093 2.953768 2.179928 4.448684 3.218202 1.107076 10.711203 6.943452 9.280181 5.950360 5.221955 6.822406 6.479387 8.208049 8.062779 2.951923 5.339383 3.418012 1.780047 1.782529 0.000000 2.507125 6.554546 3.777033 7.293971 5.494680 5.551353 4.543787 6.924328 3.057876 7.337472 8.042965 9.327452 8.700196 9.600071 10.552527 1.101220 6.406841 5.724433 5.362687 5.765521 4.876945 4.972647 2.865858 3.057557 8.040404 9.155890 10.653410 10.471145 11.422692 10.898996 0.000000 2.458772 6.462704 3.080932 7.281025 5.121136 6.269080 5.130534 7.437617 3.873571 7.512317 8.698208 9.846021 8.783681 9.863774 11.192945 1.099158 6.275724 5.220084 6.015833 6.758808 5.066652 5.653478 4.112621 3.831286 8.906617 9.031389 10.850874 11.210402 11.953959 11.632713 1.816072 0.000000 2.471676 5.499817 2.895356 5.894203 3.988559 5.081444 4.298140 6.331597 2.969998 6.486037 7.610753 8.807680 7.824418 8.880980 10.157337 1.100208 5.057047 3.977417 4.603174 5.549271 4.369805 5.069656 3.367730 2.466712 7.803327 8.147053 9.904323 10.267661 10.972368 10.465390 1.825676 1.811086 0.000000 3.114506 2.401161 1.777550 3.267075 1.045288 3.813495 3.301517 4.281726 3.314316 3.737322 5.689905 6.500242 4.839371 6.122421 8.002215 3.931672 2.095833 2.171264 3.391826 4.822753 2.569079 4.255788 4.401322 3.015736 6.335736 4.894266 7.009497 8.361177 8.586302 8.444702 4.847527 4.363805 3.492906 0.000000 5.182833 4.251671 3.819258 3.703844 2.126654 5.916206 5.742783 6.301011 5.498339 5.572341 7.667685 8.338924 6.420717 7.771339 9.835995 5.192414 3.194173 1.105634 5.152350 6.855485 5.115627 6.768252 6.497483 4.828402 8.361517 6.191997 8.520991 10.377282 10.349959 10.127487 6.174656 5.350560 4.407344 2.579807 0.000000 5.738341 3.933665 4.638874 2.466616 2.099465 5.221885 5.523276 5.552111 5.415253 4.963993 6.813389 7.489564 5.817406 7.035733 8.914771 5.774363 2.528746 1.101819 4.280519 6.056708 5.104859 6.611546 6.372310 4.577080 7.456591 5.739453 7.807264 9.533617 9.483296 9.035977 6.580048 6.228444 4.848340 3.039726 1.797064 0.000000 4.465883 4.336217 3.607419 3.650845 2.132117 5.060911 4.973983 5.813551 4.411504 5.484979 7.168630 8.085519 6.599912 7.818112 9.530106 4.123973 3.199461 1.107211 4.165875 5.821627 4.674258 6.050916 5.278471 3.523058 7.662067 6.666353 8.712731 9.973816 10.208635 9.719751 4.937054 4.541272 3.145458 2.543770 1.792977 1.793986 0.000000 0.6124311 0.2106397 0.1735704 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 56379 LenC2= 10015 LenP2D= 31584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 220 220 220 220 220 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1183.52755264100 -1183.36172120016 0.165831440836 -1183.82646700021 -0.464745800053 -1183.92924988526 -0.102782885049 -1184.07705838800 -0.147808502738 -1184.07950044418 -0.002442056177 -1184.08188237324 -0.002381929066 -1184.08218634420 -0.000303970957 -1184.08221283942 -0.000026495216 -1184.08221562890 -0.000002789483 -1184.08236193740 -0.000146308502 -1184.08236246833 -0.000000530929 -1184.08236244455 0.000000023780 -1184.08236248760 -0.000000043053 -1184.08236249209 -0.000000004488 -1184.08236249230 -0.000000000209 -1184.08236249235 -0.000000000052 -1184.08236249232 0.000000000029 -1184.08236249 18 1.180514598923e+03 -5.803258283374e+03 1.927481270739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79145285e+00 -1.26385235e+00 -4.72769541e-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 16 8 8 8 7 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 0.077627445 -0.123143608 0.004783542 0.004941147 0.000295863 0.013721419 -0.081690926 0.132049630 0.035718385 -0.020194673 0.006454034 -0.061055851 0.009863389 -0.002956915 -0.021131264 0.001962369 0.005704617 -0.009077049 -0.003154355 -0.001937520 0.010356599 0.000165937 -0.001565119 -0.004456854 -0.013411629 -0.018301025 -0.029121998 -0.003136536 -0.001452731 0.004901531 -0.002722019 0.001143752 0.001049867 -0.003806938 -0.006114546 0.000574419 0.000853388 0.001991125 0.001459579 -0.005008043 -0.000353017 0.001147955 -0.006873826 -0.009250085 -0.002186521 0.033294427 0.011973090 -0.019057956 0.022813921 0.015469351 0.062870754 -0.001627722 0.008316681 0.005783655 0.002354966 -0.003075262 0.004591116 -0.001490673 -0.001388370 0.001310504 0.003316768 -0.001841299 -0.007222986 0.000577849 -0.000074432 -0.000728523 0.004607890 -0.001761948 0.002595105 0.001768624 0.006570028 0.005000223 0.002281747 -0.003740519 -0.003709347 0.000517729 0.002777069 0.002277165 -0.004731788 -0.001768902 0.001716322 0.002670846 -0.004149417 -0.000485673 -0.003026852 0.000986362 0.002792022 -0.001564812 -0.001320322 -0.004482510 0.002555864 -0.007277610 -0.000585396 -0.000666407 0.000470555 0.006296322 -0.008758353 0.001724932 -0.004417664 -0.006071502 -0.000830694 -0.004843089 0.000977173 0.002044935 -0.001483381 -0.002984815 -0.003148454 0.003025747 -0.002229608 -0.002520230 0.002073832 0.132049630 0.023352646 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1184.13230191253 -1184.13233430202 -0.000032389481 -1184.13232571360 0.000008588418 -1184.13233509412 -0.000009380523 -1184.13233541037 -0.000000316245 -1184.13233542698 -0.000000016610 -1184.13233543099 -0.000000004010 -1184.13233543107 -0.000000000087 -1184.13233543111 -0.000000000035 -1184.13233543 9 1.179203064979e+03 -5.736653643270e+03 1.895052915722e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.202071 -18.781769 -18.740670 -18.726784 -14.004221 -10.025356 -9.950761 -9.950064 -9.946142 -9.916686 -9.912292 -9.910017 -9.909193 -9.909096 -9.898628 -9.898039 -9.897584 -9.888741 -7.798617 -5.819407 -5.817416 -5.811046 -0.985647 -0.912688 -0.890001 -0.829933 -0.776034 -0.748298 -0.719879 -0.694401 -0.682215 -0.643318 -0.636348 -0.605441 -0.589351 -0.550977 -0.543938 -0.528749 -0.504476 -0.485497 -0.450899 -0.432317 -0.428818 -0.417198 -0.413946 -0.411306 -0.405011 -0.399592 -0.389441 -0.377145 -0.374343 -0.367689 -0.365865 -0.361792 -0.351776 -0.344981 -0.340495 -0.335004 -0.331798 -0.323632 -0.317564 -0.304219 -0.301556 -0.294803 -0.286988 -0.235697 -0.221076 -0.217586 -0.215380 -0.203070 -0.196883 -0.195718 -0.041813 -0.038463 -0.034492 -0.029826 -0.023611 0.010517 0.050121 0.066612 0.085717 0.090301 0.100496 0.103509 0.109684 0.116794 0.120194 0.131421 0.136837 0.138816 0.145029 0.151588 0.155477 0.157234 0.159667 0.167768 0.171794 0.178585 0.182399 0.183463 0.185135 0.192704 0.209538 0.213882 0.221556 0.222657 0.228839 0.234568 0.240200 0.244715 0.249538 0.258492 0.259750 0.270970 0.282374 0.284630 0.299840 0.309741 0.311244 0.315617 0.322028 0.341602 0.348558 0.352200 0.356390 0.372454 0.375646 0.380394 0.392524 0.397173 0.406193 0.407053 0.421360 0.425091 0.433088 0.439721 0.445240 0.457115 0.462967 0.478563 0.503355 0.505682 0.518690 0.530760 0.535486 0.542699 0.563487 0.581867 0.601649 0.605579 0.618686 0.635025 0.649925 0.660163 0.662719 0.677600 0.714926 0.738004 0.744603 0.759031 0.762407 0.785489 0.822602 0.824206 0.845061 0.861100 0.892693 0.895391 0.916047 0.917811 0.923980 0.945461 0.954343 0.970460 0.989107 1.001707 1.005651 1.018356 1.023289 1.042084 1.046703 1.057938 1.069144 1.084367 1.096708 1.103529 1.110236 1.122027 1.137005 1.173093 1.183899 1.198470 1.215793 1.270451 1.278777 1.294094 1.303136 1.328112 1.408011 1.451073 1.471606 1.546323 1.709993 1.782863 5.058642 5.096535 5.136224 7.364092 22.325175 22.402064 22.494244 22.526921 22.544582 22.558742 22.595873 22.634406 22.639282 22.673090 22.679768 22.717771 22.801082 31.512718 41.438165 41.565278 41.577844 191.602920 121.096737 29.115568 29.121478 29.117541 22.045592 15.959581 15.955611 15.956345 15.955030 15.958252 15.954357 15.956383 15.957686 15.956494 15.953914 15.954762 15.954309 15.956089 18.399132 17.462585 17.466227 17.474983 2.427669 2.730371 2.556554 2.060519 1.538124 1.672983 1.714994 1.578300 1.551350 1.592731 1.576977 1.651530 2.007821 1.537030 1.517729 1.647209 1.522172 1.455184 0.996046 1.280705 1.230420 1.157233 1.327879 1.409018 1.381981 1.435377 1.215078 1.509434 1.451557 1.087982 1.654770 1.334192 1.487907 1.432849 1.443922 1.348889 1.351692 1.679151 1.824512 1.330302 1.364031 1.477861 1.574274 2.334844 2.087597 1.572819 1.815990 1.928161 2.172890 1.834265 2.194131 2.488410 1.870897 1.590757 1.864027 2.370100 1.184754 1.917803 1.374260 1.495113 1.066597 1.124776 1.232782 1.253091 1.249039 1.277463 1.296870 1.209298 1.403191 1.277614 1.280709 1.315280 1.091053 1.541834 1.160543 1.233854 1.252100 1.090676 1.272470 1.269960 1.174258 1.370675 1.718124 1.487771 1.792811 1.437157 1.473435 1.553077 1.363243 1.479487 1.483523 1.510528 1.245821 1.533389 1.607856 1.571554 1.547381 1.608402 1.744513 1.447460 1.704765 2.147061 1.666410 1.711343 2.410221 2.330124 1.927036 1.923131 2.109248 1.772731 1.858197 2.167822 2.285870 1.919584 1.820154 1.990371 2.278175 1.922968 2.383599 2.452655 2.700589 2.177473 2.062936 1.970003 2.442448 2.250790 2.346671 2.161570 2.603672 3.170618 2.344864 2.386523 2.552610 2.154516 2.382874 2.592851 2.549912 2.569027 2.460925 2.496127 2.693439 2.548064 2.918749 2.686505 3.085067 2.952447 2.885451 2.892216 3.061328 2.927513 2.905668 3.007382 3.016239 2.662325 2.773274 2.811674 2.741059 2.839591 2.730789 2.663645 2.637481 2.749445 2.684610 2.812328 2.631566 2.768035 2.855804 2.869766 2.780124 2.851271 2.708786 2.912753 3.198946 2.836358 2.827362 2.815090 3.352772 2.996054 3.202126 4.444844 5.169244 5.387253 13.854455 13.869563 13.841399 29.724727 57.408281 57.395463 57.404115 57.404004 57.409637 57.393139 57.408318 57.397953 57.396436 57.386377 57.386554 57.396369 57.384700 80.072957 105.855930 105.842670 105.844574 495.265220 1.179203064979D+03 PT7312.700S 2018-02-20T01:05:21.000+01:00 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 S O O O N 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 0.852807 -0.334722 -0.740051 -0.235750 -0.350241 -0.588210 -0.412783 0.414155 -0.680755 0.229039 -0.599146 0.489338 -0.362873 -0.433280 -0.831581 -0.856825 0.242253 -0.635919 0.255665 0.223744 0.280984 0.235633 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1.17437 0.81402 0.75335 0.54678 0.88123 0.89634 0.84500 0.08635 0.14005 0.21848 1.17440 0.81406 0.75151 0.55649 0.90063 0.87419 0.83620 0.20856 0.11721 0.18208 1.17419 0.81432 0.72310 0.73244 0.91139 0.89164 0.92773 0.21697 0.18338 0.24226 1.17431 0.81428 0.72976 0.79701 0.89750 0.89466 0.89516 0.19307 0.21626 0.18107 1.17455 0.81430 0.79772 0.16581 0.86252 0.79550 0.79862 0.09328 0.14961 0.13204 1.17424 0.81444 0.73213 0.69509 0.95924 0.80859 0.92108 0.20342 0.11081 0.19340 0.51115 0.25964 0.51519 0.26197 0.50271 0.20192 0.51317 0.25573 0.50938 0.23116 0.50766 0.22024 0.51665 0.24780 0.51170 0.23862 0.51619 0.25158 0.50919 0.26632 0.51124 0.26433 0.50747 0.25883 0.50355 0.24902 0.50374 0.21963 0.50274 0.22312 0.45556 0.14327 0.51117 0.25450 0.50607 0.22898 0.51263 0.28180 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 S O O O N 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 0.677386 -0.343215 -0.654188 -0.265653 -0.390256 -0.571740 -0.384729 0.410214 -0.648260 0.248667 -0.581889 0.467483 -0.355951 -0.415326 -0.817427 -0.793079 0.216041 -0.612438 0.229210 0.222839 0.295369 0.231098 0.259464 0.272097 0.235553 0.249674 0.232226 0.224499 0.224425 0.233700 0.247429 0.276624 0.274136 0.401170 0.234333 0.264949 0.205567 0.00000 2.25328794e+00 -1.18285869e+00 -1.08378083e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7273 -3.0065 -2.7547 7.0306 -88.6228 -109.4556 -120.7310 9.6892 -15.0900 1.0386 17.6470 -3.1857 -14.4612 9.6892 -15.0900 1.0386 16.5959 -11.9983 -13.2558 -22.3012 -20.3154 -13.4469 -40.3739 -15.5426 -12.9844 -20.3924 -4340.1772 -2664.5661 -562.6566 -700.2823 -194.7332 -807.0122 -37.2436 -62.4615 -62.8340 -1274.1614 -964.5902 -575.0002 -30.7863 -34.6474 -317.4053 0 -1184.1323354 8.633E-9 2.988E-5 13.1200968,-2.3685243,-10.7515725,7.2036924,-11.2190818,0.7721622 C01 [X(C13H19N1O3S1)] 2.2532879 -1.1828587 -1.0837808 @ 0.000024028 -0.000128767 -0.000094732 0.000035742 -0.000030904 0.000029426 -0.000086667 0.000075915 0.000046136 0.000048340 -0.000007796 0.000050975 0.000032772 -0.000009495 -0.000016330 0.000028041 -0.000001475 0.000002286 -0.000027318 -0.000022079 -0.000034435 0.000003894 -0.000028246 -0.000019647 0.000083935 0.000039784 0.000085326 -0.000039330 0.000002266 0.000020527 0.000012985 0.000005909 0.000000645 -0.000007641 0.000000747 -0.000003234 0.000012049 0.000019300 -0.000005234 -0.000004575 -0.000010168 -0.000004714 -0.000002929 -0.000004385 -0.000005719 0.000013058 0.000018050 0.000000380 -0.000099338 0.000063537 -0.000061200 -0.000002242 -0.000006060 0.000015915 0.000000799 0.000006924 -0.000002496 -0.000007561 0.000008898 -0.000005989 0.000008016 0.000001473 0.000001182 0.000004277 0.000008708 -0.000006138 -0.000000392 0.000008109 -0.000012746 -0.000030663 -0.000001546 -0.000011390 0.000002300 0.000002067 -0.000009813 -0.000005005 -0.000009609 0.000005484 -0.000003808 -0.000005303 -0.000002046 0.000003264 -0.000000699 -0.000018882 0.000000909 -0.000002901 -0.000004935 -0.000006732 0.000006894 -0.000012843 0.000000299 -0.000004158 -0.000003738 0.000003223 -0.000004162 0.000001149 -0.000001628 0.000005016 -0.000004119 0.000020540 -0.000019267 0.000040113 -0.000011593 0.000009964 0.000007524 -0.000003572 0.000011552 0.000010577 0.000002521 0.000001907 0.000022734 250.20899999999983 AuxInfo=1/0/N:15,18,16,7,6,14,13,9,11,12,8,10,17,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.3/rA:37S3OO1O1NCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s6;s6;s1s7;s2s8;s8;s11;s10;s12s13;s12;s1;s2s4s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000260209 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H19NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.20899999999983 0 1 AuxInfo=1/0/N:15,18,16,7,6,14,13,9,11,12,8,10,17,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.3/rA:37S3OO1O1NCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s6;s6;s1s7;s2s8;s8;s11;s10;s12s13;s12;s1;s2s4s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21215.inp" -scrdir="/scratch/" chk=000260209-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 000260209 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 32 16 16 16 14 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 31.9720718 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 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000066 0.151809 0.028433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.707472e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1478.2653197759 226 520 226 72 72 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 37 37 37 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 0 250.20899999999983 AuxInfo=1/0/N:15,18,16,7,6,14,13,9,11,12,8,10,17,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.3/rA:37S3OO1O1NCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s6;s6;s1s7;s2s8;s8;s11;s10;s12s13;s12;s1;s2s4s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.567420 0.000000 1.685593 3.617715 0.000000 5.934757 2.377912 4.972148 0.000000 4.023806 2.279076 2.805223 2.362297 0.000000 4.215265 2.882166 4.359777 3.790396 3.858706 0.000000 2.848041 3.029356 3.227927 4.550760 3.766857 1.559750 0.000000 5.260262 2.453443 5.067872 3.560588 4.200420 1.521538 2.561560 0.000000 1.959015 4.007509 2.871798 5.099249 3.864723 2.561433 1.532037 3.897881 0.000000 5.412936 1.426254 4.778151 2.867717 3.569457 2.552854 3.173232 1.421704 4.465656 0.000000 6.456455 3.728350 6.402894 4.646245 5.587689 2.568300 3.639577 1.413239 4.995862 2.425610 0.000000 7.566689 4.254199 7.318773 5.133214 6.335226 3.882332 4.839136 2.480471 6.271762 2.830605 1.419899 0.000000 6.668167 2.442142 5.911352 3.562614 4.608491 3.853358 4.475516 2.466090 5.833950 1.403858 2.813062 2.461023 0.000000 7.638220 3.732789 7.086618 4.658360 5.904505 4.365208 5.159789 2.843799 6.606095 2.433330 2.434264 1.416578 1.413168 0.000000 8.881811 5.773631 8.757852 6.527228 7.836320 5.120759 6.097889 3.867115 7.504546 4.350044 2.554392 1.519538 3.858067 2.557434 0.000000 1.916095 5.848500 2.831919 6.610889 4.627350 5.316726 4.265129 6.573723 2.896204 6.785557 7.801558 9.008077 8.113765 9.125542 10.322688 0.000000 4.816824 1.445827 3.767665 1.255728 1.365955 3.311073 3.674104 3.247003 4.216041 2.469349 4.544512 5.157392 3.423228 4.680432 6.645835 5.657320 0.000000 4.794193 3.674595 3.629587 2.918573 1.465331 4.990258 4.983448 5.461248 4.748665 4.889461 6.816245 7.576624 5.861252 7.143493 9.050646 4.839769 2.464419 0.000000 4.274561 2.818197 4.239456 3.068170 3.217854 1.108939 2.179418 2.154622 2.664291 2.814913 3.296582 4.513715 4.151215 4.835993 5.794896 5.056155 2.728809 4.145514 0.000000 4.784929 3.969120 5.223417 4.654642 4.861878 1.106159 2.203747 2.164249 2.926614 3.458093 2.657018 4.074083 4.627313 4.864092 5.061956 5.736769 4.330607 5.879120 1.776475 0.000000 2.757757 2.264685 2.586228 4.158674 3.142641 2.164258 1.105605 2.661771 2.157801 2.739677 3.890318 4.868144 3.976634 4.881803 6.246650 4.362056 3.103537 4.494453 2.586152 3.082277 0.000000 3.275924 3.782015 3.905424 5.507809 4.797878 2.199296 1.105335 2.918428 2.186917 3.673125 3.652928 4.805194 4.804183 5.272257 5.905227 4.835439 4.646506 6.056321 3.090336 2.488332 1.785000 0.000000 2.492723 5.027348 3.786699 6.062741 4.939360 3.127865 2.235133 4.535686 1.103594 5.319246 5.430638 6.773078 6.665300 7.288332 7.866037 3.106447 5.259619 5.733791 3.352050 3.112204 3.076954 2.462822 0.000000 2.468731 3.962224 3.004074 4.534565 3.343929 2.678125 2.199767 4.059993 1.104249 4.540848 5.243429 6.519792 5.942789 6.795000 7.796947 2.802536 3.783632 3.984041 2.311349 3.085458 2.668099 3.097293 1.816719 0.000000 6.698236 4.613222 6.901234 5.416653 6.276251 2.767029 3.857002 2.166034 5.068106 3.420573 1.098244 2.177333 3.911304 3.429491 2.751405 7.948612 5.330888 7.446681 3.558203 2.395694 4.375864 3.718069 5.284959 5.357916 0.000000 7.036192 2.649858 6.047315 3.653887 4.624308 4.710955 5.173460 3.446305 6.448377 2.158335 3.906891 3.459458 1.094066 2.192900 4.748200 8.463751 3.512949 5.797949 4.879357 5.580079 4.491965 5.566920 7.364727 6.507832 5.005098 0.000000 8.628590 4.611921 7.996761 5.427323 6.765065 5.461363 6.218395 3.940000 7.675428 3.424415 3.431569 2.178217 2.173638 1.096217 2.766120 10.148737 5.528347 7.965884 5.909440 5.941927 5.881062 6.288949 8.365603 7.868639 4.339979 2.524501 0.000000 8.852970 6.255856 8.915046 7.229381 8.310976 5.250781 6.082597 4.178552 7.467826 4.869142 2.812286 2.183281 4.558577 3.356678 1.105714 10.331028 7.216862 9.575636 6.066805 5.043073 6.344929 5.703429 7.695992 7.883555 2.682028 5.495376 3.639396 0.000000 9.618243 6.263646 9.373173 7.053246 8.411106 6.017131 6.909044 4.655142 8.366430 4.868382 3.466575 2.179985 4.078936 2.670743 1.103650 11.131663 7.188428 9.638315 6.670131 6.066527 6.926041 6.707573 8.787655 8.673203 3.811418 4.784494 2.425229 1.785507 0.000000 9.407533 6.267081 9.311492 6.648316 8.174471 5.406706 6.578215 4.269335 7.885541 4.853093 2.953768 2.179927 4.448684 3.218201 1.107075 10.711202 6.943451 9.280181 5.950359 5.221955 6.822406 6.479386 8.208049 8.062779 2.951923 5.339383 3.418012 1.780046 1.782529 0.000000 2.507126 6.554546 3.777033 7.293971 5.494680 5.551353 4.543788 6.924327 3.057876 7.337473 8.042965 9.327452 8.700196 9.600072 10.552528 1.101220 6.406842 5.724433 5.362688 5.765521 4.876946 4.972647 2.865857 3.057557 8.040404 9.155891 10.653411 10.471146 11.422692 10.898996 0.000000 2.458773 6.462704 3.080933 7.281025 5.121136 6.269081 5.130535 7.437617 3.873571 7.512317 8.698208 9.846021 8.783682 9.863774 11.192946 1.099158 6.275725 5.220085 6.015834 6.758808 5.066652 5.653479 4.112621 3.831286 8.906618 9.031390 10.850874 11.210403 11.953960 11.632713 1.816072 0.000000 2.471676 5.499816 2.895356 5.894202 3.988558 5.081443 4.298139 6.331596 2.969998 6.486037 7.610752 8.807680 7.824418 8.880979 10.157337 1.100209 5.057047 3.977416 4.603174 5.549270 4.369805 5.069656 3.367729 2.466711 7.803326 8.147053 9.904323 10.267661 10.972368 10.465390 1.825676 1.811088 0.000000 3.114505 2.401161 1.777549 3.267075 1.045289 3.813495 3.301517 4.281726 3.314316 3.737323 5.689906 6.500243 4.839371 6.122421 8.002216 3.931673 2.095834 2.171264 3.391827 4.822754 2.569079 4.255788 4.401321 3.015736 6.335736 4.894267 7.009498 8.361178 8.586302 8.444702 4.847527 4.363805 3.492906 0.000000 5.182833 4.251671 3.819258 3.703844 2.126653 5.916205 5.742783 6.301010 5.498339 5.572341 7.667685 8.338924 6.420717 7.771339 9.835995 5.192414 3.194173 1.105634 5.152350 6.855485 5.115627 6.768253 6.497483 4.828401 8.361517 6.191997 8.520991 10.377282 10.349960 10.127487 6.174657 5.350561 4.407344 2.579808 0.000000 5.738341 3.933665 4.638874 2.466615 2.099465 5.221884 5.523276 5.552110 5.415253 4.963993 6.813388 7.489564 5.817405 7.035732 8.914771 5.774363 2.528747 1.101820 4.280519 6.056708 5.104859 6.611546 6.372310 4.577080 7.456591 5.739453 7.807264 9.533617 9.483296 9.035977 6.580048 6.228445 4.848340 3.039726 1.797064 0.000000 4.465882 4.336217 3.607419 3.650844 2.132116 5.060910 4.973982 5.813550 4.411504 5.484979 7.168630 8.085519 6.599911 7.818111 9.530107 4.123973 3.199462 1.107211 4.165876 5.821627 4.674258 6.050916 5.278470 3.523057 7.662067 6.666354 8.712731 9.973816 10.208635 9.719751 4.937053 4.541272 3.145457 2.543770 1.792977 1.793987 0.000000 C13H19NO3S 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 0 250.20899999999983 AuxInfo=1/0/N:15,18,16,7,6,14,13,9,11,12,8,10,17,5,4,3,2,1/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,15.1,16.1,18.3/rA:37S3OO1O1NCCC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHHHHHHH/rB:;s1;;;;s6;s6;s1s7;s2s8;s8;s11;s10;s12s13;s12;s1;s2s4s5;s5;s6;s6;s7;s7;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;s5;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6124311 0.2106397 0.1735704 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= 11325 NPrTT= 56379 LenC2= 10015 LenP2D= 31584. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 5.62D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 217 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1183.55063399357 -1182.75537072754 0.795263266024 -1183.59572508306 -0.840354355521 -1183.88879207204 -0.293066988977 -1184.08968355993 -0.200891487893 -1184.10782068339 -0.018137123452 -1184.13025129628 -0.022430612893 -1184.13196400199 -0.001712705715 -1184.13219763429 -0.000233632300 -1184.13222794993 -0.000030315638 -1184.13224240488 -0.000014454953 -1184.13224639192 -0.000003987034 -1184.13237041836 -0.000124026441 -1184.13237058807 -0.000000169711 -1184.13237060809 -0.000000020024 -1184.13237080122 -0.000000193123 -1184.13237080354 -0.000000002318 -1184.13237080408 -0.000000000546 -1184.13237080417 -0.000000000090 -1184.13237080420 -0.000000000034 -1184.13237080 20 1.179203000911e+03 -5.736653639650e+03 1.895052948159e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859088. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 3.69D+02 6.48D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 1.03D+02 2.34D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 4.13D-01 7.32D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.25D-04 8.49D-04. 68 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.58D-08 8.53D-06. 7 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.02D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 5.87D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 522 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.757 10.716 163.326 -8.020 19.301 130.829 395.230 10.311 304.439 -5.393 66.087 271.316 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2696.700S 2018-02-20T01:16:43.000+01:00 -88.20207 -18.78176 -18.74069 -18.72679 -14.00423 -10.02536 -9.95075 -9.95006 -9.94615 -9.91668 -9.91228 -9.91001 -9.90919 -9.90909 -9.89863 -9.89804 -9.89758 -9.88874 -7.79862 -5.81941 -5.81742 -5.81105 -0.98565 -0.91269 -0.89001 -0.82994 -0.77603 -0.74830 -0.71988 -0.69440 -0.68221 -0.64332 -0.63635 -0.60544 -0.58935 -0.55097 -0.54394 -0.52875 -0.50448 -0.48550 -0.45089 -0.43232 -0.42882 -0.41720 -0.41394 -0.41131 -0.40501 -0.39959 -0.38944 -0.37715 -0.37434 -0.36769 -0.36586 -0.36179 -0.35177 -0.34498 -0.34049 -0.33500 -0.33180 -0.32363 -0.31757 -0.30422 -0.30155 -0.29480 -0.28699 -0.23569 -0.22108 -0.21759 -0.21538 -0.20307 -0.19689 -0.19572 -0.04181 -0.03847 -0.03449 -0.02983 -0.02361 0.01051 0.05011 0.06662 0.08572 0.09030 0.10049 0.10351 0.10968 0.11680 0.12019 0.13141 0.13683 0.13882 0.14503 0.15159 0.15547 0.15723 0.15967 0.16777 0.17181 0.17857 0.18240 0.18344 0.18514 0.19270 0.20955 0.21387 0.22155 0.22265 0.22883 0.23456 0.24019 0.24471 0.24955 0.25849 0.25976 0.27097 0.28236 0.28464 0.29984 0.30974 0.31123 0.31561 0.32205 0.34162 0.34854 0.35221 0.35639 0.37247 0.37565 0.38039 0.39252 0.39719 0.40619 0.40707 0.42136 0.42511 0.43309 0.43971 0.44526 0.45713 0.46295 0.47859 0.50338 0.50570 0.51871 0.53078 0.53551 0.54270 0.56348 0.58188 0.60166 0.60557 0.61868 0.63503 0.64993 0.66016 0.66270 0.67764 0.71493 0.73801 0.74460 0.75904 0.76241 0.78551 0.82259 0.82422 0.84505 0.86115 0.89269 0.89537 0.91604 0.91780 0.92398 0.94546 0.95434 0.97046 0.98912 1.00171 1.00565 1.01836 1.02329 1.04208 1.04671 1.05793 1.06915 1.08437 1.09671 1.10355 1.11025 1.12204 1.13700 1.17311 1.18392 1.19846 1.21578 1.27045 1.27877 1.29410 1.30315 1.32812 1.40799 1.45108 1.47159 1.54632 1.71000 1.78290 5.05863 5.09656 5.13623 7.36409 22.32518 22.40206 22.49425 22.52692 22.54459 22.55875 22.59588 22.63441 22.63929 22.67310 22.67978 22.71778 22.80109 31.51271 41.43815 41.56527 41.57785 191.60292 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 S O O O N 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 0.677386 -0.343247 -0.654174 -0.265654 -0.390201 -0.571666 -0.384706 0.410008 -0.648291 0.248949 -0.581828 0.467525 -0.355915 -0.415561 -0.817441 -0.793071 0.215932 -0.612369 0.229226 0.222831 0.295343 0.231107 0.259439 0.272109 0.235558 0.249641 0.232285 0.224498 0.224420 0.233699 0.247430 0.276623 0.274133 0.401167 0.234312 0.264943 0.205560 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 S O O O N C C C C C C C C C C C C C 0.677386 -0.343247 -0.654174 -0.265654 0.010965 -0.119610 0.141744 0.410008 -0.116743 0.248949 -0.346270 0.467525 -0.106274 -0.183276 -0.134824 0.005115 0.215932 0.092447 0.00000 1.38393161e+00 -2.17140513e+00 -1.01050067e+00 2.54756732e+02 1.07160453e+01 1.63326377e+02 -8.01955585e+00 1.93012726e+01 1.30828696e+02 -0.0016 0.0022 0.0022 4.6992 9.2325 12.7570 22.3574 31.3560 38.5424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.3089 31.2776 38.2507 54.2016 62.7969 67.3794 80.9337 87.3759 122.7600 139.0476 152.4090 167.9864 177.6243 182.6362 210.8057 238.1521 247.6211 268.8990 278.2639 302.5215 320.2491 329.3381 354.5692 378.6887 455.8743 463.7868 533.5359 540.1424 564.8840 582.0074 628.6923 634.6329 689.7020 723.8321 745.3591 749.0402 764.2084 782.6390 832.0287 842.9795 863.7685 892.0303 927.9176 932.0172 945.3145 957.1446 959.9031 992.5435 1018.6351 1027.6938 1048.2027 1050.8704 1056.9423 1099.2824 1121.4518 1128.8124 1145.8999 1153.0884 1186.9703 1219.9026 1235.1562 1246.9018 1256.7190 1279.9132 1302.3644 1306.2255 1313.6685 1364.0165 1373.2224 1398.3127 1409.5443 1417.5468 1420.2607 1425.8317 1438.4199 1470.7273 1472.0732 1473.6072 1477.0032 1481.5978 1484.1689 1489.5294 1552.1173 1593.6491 1621.3787 1694.5590 2970.6888 2974.4957 2974.9330 3000.4367 3013.8428 3014.8346 3032.7511 3045.8060 3053.0115 3065.5194 3083.0208 3105.6880 3106.4663 3107.3771 3130.7485 3148.4024 3152.1766 3161.5535 3168.2182 4.9969 1.0682 3.8057 4.4289 3.5716 3.8339 1.7263 1.8223 5.0427 1.2967 3.6060 2.6019 3.1228 3.4446 2.8197 3.4786 3.6837 4.3410 3.1508 4.2815 4.6573 4.2935 5.0003 4.1191 3.3142 3.6494 5.3776 4.5663 4.9061 5.1138 4.5974 5.8300 7.3254 3.3135 2.8927 2.3516 7.2002 2.4115 1.5163 1.4446 3.6723 1.4138 1.7252 1.5541 1.3237 1.3686 1.2959 1.5927 3.4078 1.5726 1.5701 2.6941 5.1441 2.2504 1.3040 1.3910 1.5597 1.6974 1.8513 1.1901 2.0350 1.6750 2.4528 1.3890 1.3275 1.1832 1.2077 1.3399 4.2492 1.2427 1.0857 3.5331 1.0774 1.1582 1.0549 1.0978 1.0651 1.2452 1.1145 1.0658 1.1361 1.8880 1.4104 6.5669 6.9135 9.2949 1.0365 1.0518 1.0474 1.0596 1.0267 1.0555 1.0990 1.1003 1.0970 1.1039 1.0988 1.1080 1.0994 1.0920 1.0896 1.0872 1.1054 1.1057 1.0956 0.0015 0.0006 0.0033 0.0077 0.0083 0.0103 0.0067 0.0082 0.0448 0.0148 0.0494 0.0433 0.0580 0.0677 0.0738 0.1162 0.1331 0.1849 0.1437 0.2309 0.2814 0.2744 0.3704 0.3480 0.4058 0.4625 0.9019 0.7849 0.9224 1.0206 1.0706 1.3834 2.0531 1.0228 0.9469 0.7774 2.4775 0.8703 0.6185 0.6048 1.6143 0.6628 0.8752 0.7954 0.6969 0.7387 0.7035 0.9244 2.0833 0.9786 1.0164 1.7529 3.3858 1.6022 0.9662 1.0443 1.2067 1.3297 1.5368 1.0435 1.8292 1.5344 2.2824 1.3406 1.3267 1.1894 1.2279 1.4688 4.7211 1.4316 1.2709 4.1829 1.2804 1.3873 1.2860 1.3990 1.3599 1.5931 1.4325 1.3784 1.4745 2.4680 2.0019 9.8264 10.7082 15.7256 5.3894 5.4827 5.4615 5.6202 5.4946 5.6525 5.9555 6.0142 6.0243 6.1122 6.1535 6.2966 6.2509 6.2125 6.2926 6.3497 6.4712 6.5113 6.4796 3.1756 0.3058 1.0287 0.8675 1.4319 3.0064 0.8156 2.3263 7.7644 4.9085 0.7258 9.1341 1.7813 3.5743 1.2364 3.2873 11.6161 3.5235 1.8663 8.9798 3.2521 4.5193 12.3559 1.1552 10.9417 7.1551 3.5579 4.8998 8.6373 12.2048 1.0469 10.1625 10.2855 2.9179 3.1188 1.1442 67.1335 23.8336 24.4392 10.0267 93.3891 5.3687 66.6727 84.0400 18.9813 1.3506 1.7968 1.0627 0.4738 2.4533 16.0434 1.6705 183.1599 104.0756 14.1609 94.1431 67.5780 4.9908 149.9049 3.8198 92.6007 17.3526 3.1051 2.3047 3.4334 5.7045 7.0588 25.8057 2.3448 8.9113 8.7387 2.4129 3.2357 34.1765 15.2952 35.7273 18.2339 27.9890 14.4644 14.7226 24.1309 64.8761 121.3220 4.0318 3.3143 307.8070 83.2488 32.3356 29.4099 20.6267 9.6325 21.7495 18.2224 42.5123 22.1657 7.1269 18.9126 4.2011 45.5556 25.5767 22.8724 687.8704 41.2470 4.2478 7.4880 16 8 8 8 7 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 -0.01 0.02 -0.03 -0.02 0.03 0.02 -0.13 -0.10 0.19 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