Gaussian 09 GINC-KIMIK2034 CBGUSER 000284395 EM64L-G09RevD.01 29-Mar-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 305.6946999999998 0 1 AuxInfo=1/0/N:18,11,17,16,13,12,14,15,19,20,10,21,9,6,8,7,1,5,3,4,2/E:(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1,20.1/rA:35ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5s6;s2;s5s8;s7;s6;s8;s9;s10;s10;s12;s13s16;s11;s14;s15;s1s19s20;s6;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7158.inp" -scrdir="/scratch/" chk=000284395.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000284395 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 3 4 6 8 7 9 24 7 11 22 10 23 9 12 13 14 15 18 25 16 26 17 27 19 28 20 29 17 30 31 32 33 21 34 21 35 1.7238 1.4534 1.451 1.7987 1.7129 1.4924 1.3903 1.0181 1.5386 1.4969 1.119 1.5189 1.1338 1.4069 1.4064 1.427 1.4031 1.4033 1.3313 1.0946 1.3871 1.0969 1.3835 1.0855 1.3972 1.0914 1.3967 1.0909 1.4097 1.0865 1.0923 1.082 1.081 1.397 1.0905 1.3973 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 7 7 9 2 2 2 7 7 11 5 5 5 6 6 10 2 2 9 5 5 8 7 7 14 6 6 18 8 8 16 9 9 17 10 10 19 10 10 20 12 12 17 13 13 16 11 11 32 14 14 21 15 15 21 1 1 19 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 8 6 8 8 9 24 24 7 11 22 11 22 22 6 10 23 10 23 23 9 12 12 8 13 13 14 15 15 18 25 25 16 26 26 17 27 27 19 28 28 20 29 29 17 30 30 16 31 31 32 33 33 21 34 34 21 35 35 19 20 20 118.6369 106.2901 110.4738 109.302 109.3269 101.372 124.6937 116.0719 119.2073 107.4847 108.2691 109.9232 111.5643 109.852 109.7018 110.8809 108.2323 107.6393 111.7447 108.5983 109.6577 121.8309 118.9889 119.1755 122.1074 117.9077 119.9712 119.1602 120.9173 119.921 123.4048 114.8587 121.7316 121.0356 119.1713 119.7911 119.3102 120.2489 120.44 120.3112 120.3149 119.3732 120.3421 120.0436 119.6138 119.5352 120.6123 119.8523 120.9662 119.8185 119.2151 122.8526 124.3153 112.8218 118.7416 120.6384 120.6199 118.72 120.6934 120.5859 119.0287 119.0078 121.9636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 8 8 8 3 3 4 4 6 6 9 9 9 24 24 24 7 7 24 24 2 2 2 11 11 11 22 22 22 2 2 7 7 22 22 5 5 6 6 23 23 2 2 12 12 2 2 9 9 5 5 8 8 7 7 15 15 7 7 14 14 6 6 25 25 8 8 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 21 7 11 22 7 11 22 7 11 22 9 12 9 12 9 12 6 10 23 6 10 23 8 13 8 13 5 10 23 5 10 23 5 10 23 18 25 18 25 18 25 14 15 14 15 14 15 5 13 5 13 16 26 16 26 17 27 17 27 19 28 19 28 20 29 20 29 32 33 32 33 17 30 17 30 16 31 16 31 21 34 21 34 21 35 21 35 13 31 13 31 1 20 1 20 1 19 1 19 -60.0533 60.5968 -179.5835 170.794 -68.556 51.2637 55.4449 176.0949 -64.0853 84.1079 -95.0941 -143.5876 37.2103 -28.2569 152.541 35.5023 158.3997 -83.1498 -146.4156 -23.5183 94.9322 -3.2645 178.0812 178.7092 0.055 -60.9237 178.2344 57.1472 -179.4716 59.6865 -61.4007 58.652 -62.1899 176.7229 104.614 -74.5936 -137.3077 43.4847 -15.3445 165.4479 121.5012 -58.9407 -116.1277 63.4304 4.3425 -176.0994 2.9756 -178.3972 -177.8237 0.8034 178.611 -1.9025 -0.6125 178.874 178.3767 -1.9838 -0.3074 179.3321 179.6456 -0.0542 0.083 -179.6168 -179.7856 -0.0499 -0.2309 179.5048 -178.695 0.054 0.4597 179.2086 -0.0797 -179.9482 -179.5631 0.5685 -0.3958 179.7442 179.9654 0.1054 0.1115 -179.7847 179.8141 -0.082 0.1785 179.8944 -179.5583 0.1575 0.593 -179.5462 -179.5375 0.3233 179.8168 -0.1652 -0.2871 179.731 -179.9614 0.0205 0.3224 -179.6956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 210 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 11447 LenP2D= 36209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00467 0.00705 0.00854 0.00952 0.01460 0.01641 0.01723 0.01767 0.01902 0.01987 0.02030 0.02074 0.02085 0.02090 0.02100 0.02117 0.02126 0.02128 0.02129 0.02130 0.02142 0.02152 0.02193 0.02992 0.03002 0.03349 0.03798 0.04614 0.05776 0.06342 0.06719 0.07104 0.09097 0.10073 0.11751 0.12398 0.14394 0.15639 0.15789 0.15975 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16011 0.16030 0.16060 0.16563 0.18025 0.20924 0.21381 0.22007 0.22015 0.22096 0.22689 0.23343 0.24190 0.24525 0.24996 0.25011 0.26463 0.27964 0.30432 0.30966 0.31851 0.32828 0.33412 0.34029 0.34308 0.34558 0.34655 0.34730 0.34757 0.34791 0.35218 0.35341 0.35698 0.35947 0.36676 0.39239 0.40093 0.41793 0.41834 0.43304 0.44138 0.44617 0.45286 0.45709 0.46056 0.46188 0.46581 0.47205 0.49672 0.56816 0.59560 0.95245 RFO step: Lambda=-1.49884339D-07. 1 2 3 0.00129597 0.00000120 0.00000000 0.00000122 0.00000099 0.00000099 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 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 3.44221 3.10262 3.08738 3.85629 3.53518 2.79600 2.63744 1.92842 2.92473 2.80184 2.08339 2.88940 2.10602 2.68831 2.65657 2.70202 2.67413 2.68082 2.56851 2.07478 2.66260 2.07007 2.65553 2.07306 2.67019 2.07148 2.66602 2.07093 2.68093 2.06659 2.07039 2.06898 2.07171 2.66024 2.06648 2.66383 2.06681 2.09659 1.83262 1.92478 1.96258 1.90296 1.70330 2.22717 2.00854 2.03375 1.77548 1.87077 1.75824 2.02835 1.98927 1.99873 1.94552 1.90680 1.92837 1.92976 1.85372 1.89879 2.06968 2.05721 2.15623 2.16836 2.08914 2.02514 2.09853 2.10559 2.07886 2.15108 2.03621 2.09446 2.08028 2.07922 2.12366 2.11216 2.07594 2.09504 2.10977 2.09177 2.08163 2.10812 2.09174 2.08333 2.07443 2.10209 2.10666 2.11748 2.07601 2.08964 2.11597 2.12583 2.04132 2.07096 2.10953 2.10268 2.07220 2.11074 2.10023 2.07952 2.07722 2.12643 -0.95111 1.18594 -3.00193 3.02313 -1.12301 0.97231 1.02877 -3.11737 -1.02205 1.35962 -1.76934 -2.58644 0.56778 -0.54499 2.60923 0.71470 2.85264 -1.34220 -2.61186 -0.47392 1.61443 -0.05751 3.12128 -3.01184 0.16695 -1.14409 3.01441 0.95726 3.11424 0.98956 -1.06760 0.73204 -1.39264 2.83339 1.65244 -1.43140 -2.65990 0.53943 -0.28177 2.91756 2.23642 -0.92699 -1.89942 1.22035 0.12992 -3.03349 0.08641 -3.09114 -3.06857 0.03706 3.09633 -0.05307 -0.03196 3.10182 3.09395 -0.03834 -0.01342 3.13748 3.11438 -0.03208 -0.00573 3.13099 -3.11780 0.02346 0.00222 -3.13971 -3.09786 0.03153 -0.01586 3.11354 0.00212 -3.13504 -3.13146 0.01457 -0.01444 3.13883 3.11774 -0.01217 0.00420 3.14082 -3.13255 0.00407 0.00269 3.13949 -3.13857 -0.00177 0.02039 -3.13297 -3.12565 0.00418 3.13901 0.00088 0.00237 -3.13576 3.14076 -0.00429 0.00393 -3.14112 -0.00005 -0.00002 0.00012 -0.00005 0.00016 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00004 -0.00003 0.00002 -0.00002 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00011 -0.00004 0.00008 0.00066 0.00001 -0.00012 -0.00007 -0.00026 -0.00018 0.00005 0.00023 0.00011 -0.00010 -0.00017 0.00007 -0.00009 -0.00004 -0.00005 0.00000 0.00007 -0.00002 -0.00001 -0.00006 0.00007 -0.00002 0.00003 -0.00001 -0.00008 -0.00003 0.00001 -0.00006 -0.00006 -0.00012 -0.00005 -0.00008 -0.00006 0.00023 0.00038 0.00012 -0.00043 -0.00012 -0.00027 0.00009 0.00019 0.00013 -0.00015 0.00009 -0.00030 0.00002 0.00014 0.00010 0.00021 0.00014 -0.00026 0.00006 -0.00013 -0.00004 -0.00020 0.00002 0.00018 0.00005 0.00001 -0.00005 0.00002 -0.00015 0.00013 0.00011 -0.00013 0.00002 -0.00012 0.00018 -0.00006 -0.00010 0.00018 -0.00009 -0.00005 0.00002 0.00003 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00009 -0.00004 -0.00004 0.00005 0.00011 -0.00015 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0.00018 0.00004 0.00009 0.00014 0.00003 -0.00027 0.00018 0.00003 -0.00013 -0.00023 -0.00001 0.00025 0.00008 0.00005 -0.00012 -0.00001 -0.00010 0.00011 0.00009 -0.00002 -0.00008 -0.00014 0.00021 -0.00008 -0.00007 0.00012 -0.00006 -0.00005 0.00001 0.00005 -0.00004 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00010 -0.00004 -0.00006 0.00010 0.00014 -0.00024 -0.00007 0.00003 0.00005 -0.00009 0.00007 0.00002 -0.00006 -0.00009 0.00015 0.00068 0.00094 0.00086 0.00032 0.00059 0.00050 0.00088 0.00114 0.00106 -0.00009 -0.00071 0.00031 -0.00031 -0.00051 -0.00113 -0.00199 -0.00164 -0.00195 0.00153 0.00188 0.00157 0.00255 0.00224 -0.00101 -0.00132 0.00001 -0.00025 -0.00021 -0.00030 -0.00056 -0.00052 -0.00069 -0.00096 -0.00092 -0.00203 -0.00189 -0.00189 -0.00175 -0.00151 -0.00137 -0.00123 -0.00159 -0.00090 -0.00127 -0.00084 -0.00120 -0.00093 -0.00063 -0.00028 0.00003 0.00052 0.00058 -0.00014 -0.00007 0.00035 0.00031 0.00006 0.00002 0.00014 -0.00014 0.00049 0.00022 -0.00002 -0.00008 -0.00038 -0.00044 0.00028 0.00009 0.00014 -0.00005 0.00016 0.00007 0.00009 0.00000 -0.00003 0.00000 0.00001 0.00003 -0.00026 -0.00018 0.00002 0.00010 0.00003 0.00009 0.00009 0.00015 -0.00008 -0.00011 0.00001 -0.00002 0.00020 -0.00010 0.00012 -0.00018 -0.00009 0.00022 -0.00015 0.00015 3.44223 3.10248 3.08747 3.85633 3.53618 2.79601 2.63732 1.92836 2.92457 2.80172 2.08338 2.88953 2.10606 2.68822 2.65643 2.70211 2.67405 2.68080 2.56845 2.07479 2.66268 2.07006 2.65556 2.07303 2.67028 2.07146 2.66605 2.07092 2.68088 2.06658 2.07040 2.06897 2.07168 2.66015 2.06645 2.66379 2.06677 2.09683 1.83314 1.92500 1.96207 1.90284 1.70284 2.22731 2.00871 2.03395 1.77539 1.87100 1.75765 2.02853 1.98931 1.99882 1.94566 1.90683 1.92810 1.92995 1.85375 1.89866 2.06944 2.05720 2.15648 2.16844 2.08919 2.02501 2.09852 2.10548 2.07897 2.15117 2.03619 2.09438 2.08015 2.07943 2.12358 2.11210 2.07607 2.09499 2.10972 2.09178 2.08168 2.10808 2.09174 2.08336 2.07440 2.10211 2.10666 2.11758 2.07597 2.08957 2.11607 2.12598 2.04107 2.07089 2.10956 2.10273 2.07211 2.11081 2.10025 2.07946 2.07714 2.12659 -0.95043 1.18688 -3.00107 3.02345 -1.12242 0.97281 1.02964 -3.11623 -1.02099 1.35954 -1.77005 -2.58613 0.56747 -0.54550 2.60810 0.71271 2.85100 -1.34415 -2.61033 -0.47204 1.61600 -0.05496 3.12352 -3.01286 0.16562 -1.14408 3.01416 0.95704 3.11395 0.98899 -1.06812 0.73135 -1.39360 2.83247 1.65041 -1.43329 -2.66179 0.53768 -0.28328 2.91620 2.23519 -0.92858 -1.90033 1.21909 0.12908 -3.03469 0.08548 -3.09177 -3.06885 0.03709 3.09684 -0.05250 -0.03210 3.10175 3.09430 -0.03802 -0.01337 3.13750 3.11452 -0.03223 -0.00523 3.13121 -3.11782 0.02338 0.00184 -3.14015 -3.09758 0.03162 -0.01572 3.11348 0.00228 -3.13497 -3.13137 0.01457 -0.01447 3.13883 3.11775 -0.01214 0.00395 3.14064 -3.13253 0.00417 0.00272 3.13959 -3.13848 -0.00162 0.02031 -3.13307 -3.12564 0.00416 3.13921 0.00078 0.00249 -3.13594 3.14068 -0.00408 0.00378 -3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000019 0.008240 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.738325e-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 2 2 2 2 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 3 4 6 8 7 9 24 7 11 22 10 23 9 12 13 14 15 18 25 16 26 17 27 19 28 20 29 17 30 31 32 33 21 34 21 35 1.8215 1.6418 1.6338 2.0407 1.8707 1.4796 1.3957 1.0205 1.5477 1.4827 1.1025 1.529 1.1145 1.4226 1.4058 1.4298 1.4151 1.4186 1.3592 1.0979 1.409 1.0954 1.4052 1.097 1.413 1.0962 1.4108 1.0959 1.4187 1.0936 1.0956 1.0949 1.0963 1.4077 1.0935 1.4096 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 6 7 7 9 2 2 2 7 7 11 5 5 5 6 6 10 2 2 9 5 5 8 7 7 14 6 6 18 8 8 16 9 9 17 10 10 19 10 10 20 12 12 17 13 13 16 11 11 32 14 14 21 15 15 21 1 1 19 2 2 2 2 2 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 4 6 8 6 8 8 9 24 24 7 11 22 11 22 22 6 10 23 10 23 23 9 12 12 8 13 13 14 15 15 18 25 25 16 26 26 17 27 27 19 28 28 20 29 29 17 30 30 16 31 31 32 33 33 21 34 34 21 35 35 19 20 20 120.1258 105.0015 110.282 112.4476 109.0318 97.5921 127.6073 115.081 116.5253 101.7274 107.1871 100.7398 116.216 113.9765 114.5188 111.47 109.2514 110.4872 110.5674 106.2104 108.7926 118.5836 117.8695 123.5426 124.2377 119.6989 116.0317 120.2372 120.6411 119.1101 123.248 116.6661 120.0035 119.1914 119.1304 121.6766 121.018 118.9427 120.0371 120.8812 119.8497 119.2685 120.7862 119.8477 119.366 118.8559 120.4411 120.7025 121.3229 118.9464 119.7273 121.2363 121.8013 116.9589 118.6575 120.867 120.4749 118.7283 120.9366 120.3345 119.1477 119.0162 121.8357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 4 8 8 8 3 3 4 4 6 6 9 9 9 24 24 24 7 7 24 24 2 2 2 11 11 11 22 22 22 2 2 7 7 22 22 5 5 6 6 23 23 2 2 12 12 2 2 9 9 5 5 8 8 7 7 15 15 7 7 14 14 6 6 25 25 8 8 26 26 9 9 27 27 10 10 28 28 10 10 29 29 12 12 30 30 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 2 2 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 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 17 17 17 17 21 21 21 21 21 21 21 7 11 22 7 11 22 7 11 22 9 12 9 12 9 12 6 10 23 6 10 23 8 13 8 13 5 10 23 5 10 23 5 10 23 18 25 18 25 18 25 14 15 14 15 14 15 5 13 5 13 16 26 16 26 17 27 17 27 19 28 19 28 20 29 20 29 32 33 32 33 17 30 17 30 16 31 16 31 21 34 21 34 21 35 21 35 13 31 13 31 1 20 1 20 1 19 1 -54.4945 67.9493 -171.9977 173.2125 -64.3437 55.7093 58.9439 -178.6122 -58.5593 77.9007 -101.3758 -148.192 32.5315 -31.2256 149.4978 40.9494 163.4442 -76.9024 -149.6483 -27.1535 92.4998 -3.2951 178.8361 -172.5658 9.5654 -65.5516 172.7129 54.8468 178.4328 56.6974 -61.1687 41.943 -79.7924 162.3415 94.6781 -82.0135 -152.4013 30.9071 -16.1443 167.1641 128.1374 -53.1125 -108.8289 69.9211 7.4438 -173.8061 4.951 -177.1092 -175.8163 2.1234 177.4065 -3.0409 -1.8312 177.7213 177.2702 -2.1965 -0.7691 179.7643 178.4408 -1.8383 -0.3283 179.3926 -178.637 1.344 0.127 -179.892 -177.4945 1.8067 -0.9087 178.3925 0.1214 -179.6245 -179.4194 0.8347 -0.8274 179.8417 178.6335 -0.6974 0.2409 179.9559 -179.4816 0.2334 0.1542 179.8796 -179.8269 -0.1015 1.1685 -179.5057 -179.0863 0.2395 179.8519 0.0505 0.1357 -179.6657 179.9525 -0.2459 0.2254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6946999999998 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H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74381 1.22405 0.97435 1.00996 1.08778 0.92478 1.78454 1.80148 1.80295 0.22817 0.22752 0.22696 0.69889 0.90629 0.92997 0.54833 0.93815 0.93935 0.74089 1.22758 0.97510 1.00576 1.13083 0.46618 1.80071 1.79992 1.80040 0.20850 0.20805 0.20706 0.75724 0.75044 0.76062 0.50001 0.41706 0.21022 1.13252 0.85908 0.95254 1.02964 1.23222 1.20193 0.97722 0.47673 0.43752 0.28107 1.13252 0.85906 0.95480 1.02740 1.18280 1.14196 1.08730 0.43820 0.38184 0.35862 1.15907 0.83119 0.80762 0.77140 0.95853 0.95295 1.21152 0.13971 0.18690 0.47567 1.17423 0.81389 0.71405 0.74554 0.84823 0.90650 0.92289 0.08567 0.14393 0.27296 1.17435 0.81396 0.72315 0.64813 0.86148 0.79799 0.93504 0.04797 0.06474 0.16744 1.17406 0.81391 0.73578 0.51723 0.93824 0.86926 0.91905 0.08899 -0.10659 0.24360 1.17437 0.81393 0.76946 0.27011 0.84184 0.95069 0.78991 -0.02243 -0.27694 0.16638 1.17433 0.81390 0.75170 0.39496 0.89695 0.80876 0.90537 -0.16582 0.14655 -0.26515 1.17439 0.81406 0.75828 0.40802 0.79890 0.85164 0.96033 0.16068 0.01976 -0.00958 1.17438 0.81402 0.75639 0.54628 0.90671 0.96106 0.74983 0.04150 0.11269 0.20172 1.17428 0.81411 0.74665 0.53328 0.92717 0.90576 0.81926 0.12153 0.12539 0.25765 1.17437 0.81400 0.75408 0.55504 0.92146 0.78825 0.91687 0.08039 0.23312 0.21162 1.17434 0.81398 0.75204 0.53660 0.93210 0.79209 0.90838 0.12348 0.20482 0.13679 1.17433 0.81418 0.75053 0.51569 0.93684 0.90461 0.79759 0.15556 -0.03717 0.24526 1.17442 0.81410 0.76027 0.51705 0.92024 0.94438 0.74592 -0.00685 0.10222 0.21570 1.17443 0.81419 0.76070 0.59640 0.78843 0.89268 0.94564 0.22907 0.22294 0.15090 1.17435 0.81404 0.75201 0.51620 0.93821 0.79496 0.89866 0.09313 0.17433 0.04787 1.17435 0.81404 0.75164 0.52097 0.91437 0.80361 0.91407 -0.02551 0.21558 0.13513 1.17439 0.81397 0.75562 0.61223 0.80642 0.84615 0.94353 -0.05535 0.20970 0.05504 0.50007 0.18310 0.50149 0.20636 0.49531 0.19131 0.51305 0.23416 0.50962 0.21891 0.51852 0.24371 0.51656 0.22943 0.51658 0.22561 0.51775 0.23914 0.51719 0.24907 0.51827 0.25043 0.51873 0.25241 0.51313 0.22712 0.51329 0.22778 2.6910 4.9558 -0.6877 5.6810 -142.2779 -139.1647 -136.8606 -19.0118 4.9308 0.8971 -2.8435 0.2697 2.5738 -19.0118 4.9308 0.8971 -180.8439 61.2930 -7.8617 -4.9106 35.5491 5.8198 18.2105 10.8498 -4.5256 -5.8362 -8194.4429 -2137.7135 -594.4736 -422.6239 171.2981 -435.0455 -12.5966 47.0899 -33.9403 -1776.6963 -1488.7979 -496.3017 -61.4475 -18.2204 -85.8723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.6946999999998 AuxInfo=1/0/N:18,11,17,16,13,12,14,15,19,20,10,21,9,6,8,7,1,5,3,4,2/E:(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1,20.1/rA:35ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5s6;s2;s5s8;s7;s6;s8;s9;s10;s10;s12;s13s16;s11;s14;s15;s1s19s20;s6;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.774749 0.000000 8.967805 1.641835 0.000000 9.878727 1.633772 2.838559 0.000000 6.815739 3.143407 3.667775 4.578686 0.000000 6.844376 2.040659 2.931620 3.062610 2.502166 0.000000 6.164779 2.800637 3.122427 4.242135 1.479578 1.547703 0.000000 9.087125 1.870735 2.885246 2.856951 2.491151 2.944940 3.099706 0.000000 8.171229 2.840769 3.586530 4.091079 1.395671 3.047688 2.580188 1.422594 0.000000 4.636044 4.238416 4.498743 5.546505 2.453330 2.529022 1.529007 4.537937 3.795462 0.000000 6.724435 2.854944 3.356564 3.472826 3.854558 1.482671 2.573155 4.257618 4.499872 3.038803 0.000000 10.432426 2.816847 3.776590 3.171895 3.782692 4.218271 4.504684 1.405797 2.492013 5.926956 5.445678 0.000000 8.881551 4.151974 4.847872 5.231326 2.443311 4.424954 3.856105 2.419429 1.429848 4.849972 5.895471 2.829519 0.000000 4.104822 5.107548 4.966852 6.444240 3.606240 3.534974 2.553333 5.639697 4.950791 1.415088 3.577902 7.044590 6.000269 0.000000 4.103378 5.049022 5.640984 6.170235 2.983459 3.192383 2.561518 5.091801 4.226034 1.418631 3.767436 6.387882 5.051133 2.442996 0.000000 10.972054 4.137405 4.990016 4.555261 4.273928 5.288280 5.325988 2.427683 2.879665 6.633448 6.631129 1.408987 2.461746 7.797575 6.942046 0.000000 10.251313 4.649067 5.413437 5.411431 3.732757 5.355279 5.044619 2.779349 2.467792 6.161560 6.804650 2.434606 1.405248 7.327764 6.351821 1.418687 0.000000 7.190572 3.669887 4.400195 3.712685 4.964102 2.501100 3.807197 5.102303 5.487882 4.101338 1.359197 6.122976 6.833013 4.643066 4.502977 7.338363 7.632139 0.000000 2.792422 6.447716 6.361877 7.706836 4.780387 4.724967 3.858521 6.944349 6.164838 2.460002 4.609350 8.344533 7.101779 1.413006 2.830610 9.035850 8.469218 5.447253 0.000000 2.792138 6.399734 6.903572 7.476733 4.322937 4.471619 3.861840 6.501280 5.591692 2.460006 4.759651 7.791197 6.310102 2.829257 1.410795 8.299906 7.630157 5.328918 2.462171 0.000000 1.821537 6.976708 7.186373 8.136684 5.044143 5.081895 4.343276 7.286898 6.408818 2.814508 5.094091 8.646032 7.211921 2.426147 2.426765 9.233405 8.578951 5.733113 1.407738 1.409636 0.000000 7.023970 2.493640 3.771614 3.137983 2.699059 1.102481 2.235534 2.955129 3.037348 2.994723 2.184144 4.072301 4.252903 4.210635 3.173719 5.034361 5.094922 2.705386 5.249515 4.453577 5.324578 0.000000 6.607980 2.800801 2.498081 4.350192 2.141358 2.144864 1.114459 3.361484 3.032312 2.162812 2.803722 4.723947 4.307375 2.610191 3.461340 5.616205 5.424064 4.154315 4.021358 4.621744 4.818457 3.088022 0.000000 6.412763 4.153683 4.535727 5.597885 1.020473 3.371923 2.123813 3.373194 2.064310 2.530251 4.626725 4.555519 2.586967 3.563696 2.862823 4.805676 3.986659 5.741149 4.562007 4.029895 4.728502 3.522238 2.707116 0.000000 6.602478 3.298485 3.247157 4.097048 4.190054 2.205651 2.761112 4.779761 4.956585 3.096105 1.097927 6.013677 6.367074 3.200737 4.104337 7.204970 7.337259 2.131975 4.250193 4.972073 5.009850 3.131624 2.596914 4.875465 0.000000 11.135936 2.899334 3.842841 2.724471 4.650658 4.586954 5.135230 2.162302 3.466281 6.595694 5.612901 1.095436 3.924288 7.662611 7.111804 2.192313 3.442757 6.138419 8.988058 8.517573 9.341029 4.466364 5.269303 5.504258 6.186534 0.000000 8.467844 5.022055 5.613532 6.198881 2.664505 4.964773 4.142778 3.419418 2.183136 4.840203 6.414026 3.926437 1.097017 5.930678 4.894272 3.452268 2.172895 7.392199 6.888682 6.008109 6.900602 4.796783 4.639351 2.367494 6.832201 5.021190 0.000000 4.963243 4.969602 4.485495 6.353191 3.888342 3.734914 2.755884 5.666126 5.120444 2.179042 3.654715 7.049642 6.231966 1.096180 3.438566 7.875104 7.501078 4.827545 2.170882 3.925404 3.418820 4.613056 2.345301 3.952848 2.999886 7.598587 6.253571 0.000000 4.961827 4.858278 5.728354 5.844071 2.797151 3.132859 2.767624 4.650845 3.793509 2.181968 3.972654 5.829883 4.494180 3.437731 1.095889 6.291550 5.703890 4.577445 3.926494 2.169716 3.419930 2.760433 3.832376 2.762740 4.549233 6.574904 4.379923 4.346957 0.000000 12.043600 4.993942 5.821136 5.163544 5.367189 6.278494 6.400711 3.424162 3.973217 7.719241 7.573388 2.177737 3.451592 8.885079 8.001613 1.093590 2.189270 8.199655 10.127539 9.352905 10.312735 5.983887 6.664040 5.880386 8.166284 2.538355 4.353073 8.943998 7.311149 0.000000 10.866032 5.744409 6.464095 6.472719 4.601491 6.386863 5.990059 3.874888 3.451331 6.998618 7.850778 3.428714 2.159947 8.152309 7.085992 2.180484 1.095604 8.671924 9.225448 8.286790 9.263359 6.082580 6.382402 4.674159 8.381540 4.355788 2.484677 8.361482 6.406223 2.520360 0.000000 7.433003 4.538742 5.037077 4.469673 5.942429 3.498574 4.683346 6.101536 6.517830 4.831285 2.142319 7.100849 7.885338 5.114383 5.273295 8.357931 8.689179 1.094859 5.774643 5.919038 6.130283 3.794749 4.885650 6.687379 2.476067 7.038453 8.434888 5.208092 5.475006 9.199527 9.738593 0.000000 7.597686 3.839677 4.907067 3.598671 5.119536 2.767246 4.203909 5.044488 5.481127 4.550307 2.149367 5.923966 6.726553 5.324236 4.681185 7.079421 7.418739 1.096302 6.093881 5.537835 6.168653 2.523316 4.746434 5.911713 3.118191 5.910451 7.316666 5.644092 4.509025 7.880016 8.425067 1.867861 0.000000 2.922381 7.223493 6.944436 8.487880 5.707649 5.600825 4.737902 7.824064 7.080941 3.453667 5.322999 9.228245 8.025236 2.185839 3.924107 9.947526 9.391906 6.137339 1.093535 3.449873 2.176924 6.217568 4.706264 5.477614 4.785872 9.842142 7.800891 2.510030 5.019981 11.038582 10.145878 6.313258 6.882962 0.000000 2.918621 7.149158 7.806145 8.117042 5.026017 5.221266 4.744641 7.123127 6.187829 3.455058 5.550548 8.333530 6.761715 3.922915 2.184724 8.746157 8.026907 5.948843 3.448771 1.093708 2.177284 5.002842 5.597478 4.687666 5.886071 9.075910 6.393022 5.019044 2.510527 9.761296 8.602464 6.542072 5.994132 4.346502 0.000000 0.4934989 0.1374373 0.1170940 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= 241 241 242 242 242 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 66184 LenC2= 11337 LenP2D= 35633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.96D-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= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1679.30447817195 -1679.26729452179 0.037183650159 -1679.75658809589 -0.489293574097 -1679.82037796927 -0.063789873379 -1679.91071888428 -0.090340915006 -1679.92180116521 -0.011082280935 -1679.92312593101 -0.001324765804 -1679.92334169285 -0.000215761839 -1679.92337770375 -0.000036010897 -1679.92347477388 -0.000097070132 -1679.92347311207 0.000001661810 -1679.92347568569 -0.000002573613 -1679.92347580776 -0.000000122077 -1679.92347588520 -0.000000077442 -1679.92347588965 -0.000000004448 -1679.92347588983 -0.000000000173 -1679.92347588997 -0.000000000147 -1679.92347588992 0.000000000053 -1679.92347589 18 1.675637159251e+03 -7.791952621622e+03 2.516400733338e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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. 1.05872441e+00 1.94974860e+00 -2.70565095e-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 17 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 0.044112362 0.010117225 -0.007447382 0.045598098 0.095881238 -0.034880271 0.005035375 -0.062071264 0.177774774 -0.077303420 -0.109502875 -0.130317775 0.004653145 -0.010215634 -0.002867311 0.053205614 0.014533182 -0.021766983 -0.004172120 0.013762848 0.016222846 -0.032891528 0.059251173 -0.004673151 0.018701569 0.014182272 0.004957608 -0.010448017 -0.006608367 0.007755966 -0.003939407 0.010341997 0.017153632 -0.004739669 -0.016700674 -0.002710520 0.003410054 -0.007994579 0.000741459 -0.001558502 -0.002327342 0.004678053 -0.005163737 0.001264735 -0.005222951 -0.008229414 0.006054061 -0.001078722 -0.010653068 0.008187504 -0.001555755 0.007618075 -0.014573410 -0.014478148 0.003493440 -0.002513860 0.006385097 -0.002172920 0.002663270 -0.007098414 -0.020933481 -0.005154351 0.004471869 -0.008218133 -0.003945711 0.008370899 0.003021099 0.000033332 -0.012700838 -0.000729424 0.001221018 0.001081996 0.000879191 -0.003162169 0.001469629 0.001568026 -0.000348813 -0.000458308 0.005237281 0.004572014 0.001206964 -0.001723903 -0.000871458 0.002288991 -0.002309916 0.001304635 -0.002271122 -0.004823181 -0.000472296 -0.000929090 -0.000513648 0.002491812 -0.000030202 0.005223666 -0.007874304 0.005569280 -0.004966666 0.007429430 -0.008881538 0.002227675 0.000031138 0.001069505 0.001505484 0.001014222 -0.001830085 0.177774774 0.030479484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1680.00792289432 -1680.00797023038 -0.000047336060 -1680.00796260440 0.000007625978 -1680.00797117134 -0.000008566936 -1680.00800082699 -0.000029655647 -1680.00800006701 0.000000759975 -1680.00800087504 -0.000000808028 -1680.00800137002 -0.000000494980 -1680.00800158004 -0.000000210019 -1680.00800158163 -0.000000001592 -1680.00800158216 -0.000000000530 -1680.00800158221 -0.000000000049 -1680.00800158225 -0.000000000038 -1680.00800158 13 1.673562205769e+03 -7.669826970889e+03 2.456983554850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 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. (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 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 -100.717987 -88.273233 -18.756627 -18.750558 -14.045255 -9.988066 -9.984922 -9.984039 -9.966604 -9.950326 -9.949637 -9.942210 -9.941682 -9.940774 -9.940514 -9.930294 -9.930063 -9.928089 -9.926635 -9.917997 -9.917651 -9.196985 -7.866175 -7.022779 -7.009048 -7.008605 -5.886162 -5.884601 -5.882353 -0.953622 -0.893561 -0.862215 -0.830608 -0.801730 -0.782493 -0.763673 -0.720143 -0.716123 -0.712505 -0.685351 -0.674708 -0.623521 -0.607954 -0.588872 -0.580919 -0.558217 -0.538947 -0.525235 -0.509947 -0.493665 -0.470025 -0.460984 -0.451584 -0.440944 -0.433275 -0.429581 -0.417458 -0.414698 -0.409022 -0.404896 -0.399964 -0.388785 -0.381090 -0.374912 -0.368830 -0.352274 -0.347890 -0.341557 -0.338060 -0.332738 -0.330607 -0.308777 -0.288772 -0.283275 -0.269829 -0.261261 -0.254785 -0.240940 -0.236899 -0.230100 -0.223921 -0.217345 -0.196416 -0.094543 -0.074188 -0.069171 -0.066440 -0.048175 -0.044380 -0.029220 -0.012183 0.018480 0.024947 0.045016 0.060550 0.075997 0.080851 0.084324 0.091190 0.096085 0.107595 0.118219 0.122155 0.125341 0.127862 0.135379 0.142592 0.145150 0.150023 0.155414 0.171367 0.174609 0.188585 0.200161 0.206676 0.218543 0.221100 0.228406 0.244364 0.246171 0.249589 0.256074 0.265652 0.269030 0.277901 0.282652 0.285620 0.295233 0.305716 0.310879 0.312903 0.314440 0.323466 0.324920 0.334155 0.338116 0.345152 0.348938 0.353086 0.357457 0.361658 0.366006 0.371052 0.374063 0.382761 0.394820 0.396943 0.398025 0.402333 0.407203 0.415657 0.425327 0.435649 0.442601 0.449300 0.465300 0.471289 0.475925 0.493869 0.505755 0.516863 0.519452 0.526213 0.545810 0.560799 0.577439 0.581635 0.585386 0.592188 0.598568 0.605028 0.615664 0.625793 0.638002 0.656001 0.662778 0.672624 0.677728 0.681735 0.686449 0.710246 0.731628 0.753865 0.766164 0.770292 0.778938 0.781798 0.834078 0.840579 0.853696 0.864091 0.877635 0.883484 0.890961 0.906359 0.923581 0.938000 0.956121 0.961178 0.974348 0.999724 1.002943 1.015647 1.022864 1.051736 1.075590 1.092839 1.108105 1.130717 1.145120 1.148850 1.181228 1.185722 1.188390 1.239622 1.271838 1.290585 1.316189 1.346432 1.394002 1.431044 1.438442 1.449268 1.530976 1.582967 5.114734 5.131037 5.217996 5.860499 5.891519 5.895594 7.498790 8.793100 22.257465 22.300602 22.409207 22.484510 22.527746 22.541801 22.558575 22.572377 22.615263 22.643639 22.652436 22.653453 22.675205 22.682832 22.749716 22.760025 31.526758 41.442895 41.452366 191.756531 217.694382 137.016885 121.097624 29.119167 29.119618 22.045729 15.956611 15.956149 15.957913 15.955715 15.952458 15.954457 15.954548 15.954596 15.954362 15.954649 15.954842 15.955631 15.956049 15.954885 15.956468 15.956002 21.398110 18.404757 20.479047 20.497534 20.497686 17.467043 17.471705 17.475769 2.556595 1.830985 2.846498 1.805041 1.692366 2.025311 1.776765 1.820040 1.740116 1.614661 1.837267 1.795240 2.240790 1.678121 1.435946 1.502415 1.644753 1.616678 1.357037 1.314648 1.309186 1.353948 1.650104 1.360817 1.579924 1.437554 1.312362 1.527938 1.495454 1.245396 1.363365 1.709683 1.733216 1.948375 1.299556 1.241541 1.390370 1.551900 1.475895 1.375278 1.409763 1.381541 1.694581 1.328887 2.385353 1.394739 1.141651 1.321427 1.691839 2.157527 2.233544 2.149836 2.018828 1.602446 2.331571 1.437088 1.711010 1.637749 1.944550 2.112356 2.642241 2.317163 2.458912 2.454329 1.408262 1.841018 1.283150 1.144963 1.524177 1.303099 1.648977 1.517534 1.425519 1.254634 1.249316 1.310179 1.531303 1.520022 1.403100 1.452460 1.419607 1.564938 1.231924 1.454895 1.355159 1.314511 1.120137 1.301960 1.561638 1.375752 1.342139 1.353740 1.263311 1.414181 1.372367 1.369883 1.444755 1.482771 1.660900 1.459780 1.407898 1.647822 1.576218 1.738049 1.761335 1.709241 1.603676 2.070507 1.669035 1.797593 1.916716 1.777372 1.701205 1.942199 1.842554 1.617428 2.063383 2.069637 1.667285 1.987744 1.960441 1.957632 1.976165 2.005732 2.223360 2.128266 2.162435 1.813125 1.887020 2.463921 2.279536 2.412339 2.007283 2.447761 1.984870 2.335935 2.056593 2.290975 2.608156 2.972166 3.355419 2.328015 2.742014 2.303913 2.071757 2.506336 2.301262 2.334476 2.994400 2.557697 2.834114 2.602408 2.619462 2.582396 2.782156 2.733827 2.607692 2.848936 2.878542 2.670206 2.751783 2.717900 2.698974 2.703258 2.789824 2.868646 2.946308 2.960304 2.959147 3.025606 2.941615 3.007966 3.111146 2.931678 3.054965 3.303229 2.780228 3.169334 3.018264 2.657265 3.016984 2.591695 2.778499 2.705044 2.838982 3.002400 2.704421 2.986831 2.972883 2.973480 3.025163 4.085777 3.202930 3.845284 4.320160 3.952238 13.871272 13.895289 13.827618 16.518670 16.514744 16.580486 29.796314 34.859482 57.409450 57.407234 57.398769 57.409513 57.408807 57.408250 57.404711 57.405516 57.399821 57.393275 57.390837 57.399421 57.397661 57.391302 57.383393 57.383587 80.070073 105.854766 105.853374 495.510767 561.920358 1.673562205769D+03 PT4020.400S 2018-03-29T22:49:05.000+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 Cl 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 0.002666 1.033426 -0.580474 -0.564498 -0.494572 -0.627890 -0.234244 -0.193510 0.522669 0.538445 0.063506 -0.264573 -0.425088 -0.449200 -0.374626 -0.257425 -0.187452 -0.575372 -0.203756 -0.218243 -0.161691 0.316836 0.292150 0.313380 0.252793 0.271468 0.237770 0.254014 0.257806 0.243107 0.233733 0.231295 0.228866 0.259750 0.258932 0.00000 -9.98807 -9.98492 -9.98404 -9.96660 -9.95033 -9.94964 -9.94221 -9.94168 -9.94077 -9.94051 -9.93029 -9.93006 -9.92809 -9.92663 -9.91800 -9.91765 -9.19698 -7.86618 -7.02278 -7.00905 -7.00860 -5.88616 -5.88460 -5.88235 -0.95362 -0.89356 -0.86222 -0.83061 -0.80173 -0.78249 -0.76367 -0.72014 -0.71612 -0.71251 -0.68535 -0.67471 -0.62352 -0.60795 -0.58887 -0.58092 -0.55822 -0.53895 -0.52523 -0.50995 -0.49366 -0.47002 -0.46098 -0.45158 -0.44094 -0.43328 -0.42958 -0.41746 -0.41470 -0.40902 -0.40490 -0.39996 -0.38879 -0.38109 -0.37491 -0.36883 -0.35227 -0.34789 -0.34156 -0.33806 -0.33274 -0.33061 -0.30878 -0.28877 -0.28328 -0.26983 -0.26126 -0.25479 -0.24094 -0.23690 -0.23010 -0.22392 -0.21735 -0.19642 -0.09454 -0.07419 -0.06917 -0.06644 -0.04818 -0.04438 -0.02922 -0.01218 0.01848 0.02495 0.04502 0.06055 0.07600 0.08085 0.08432 0.09119 0.09608 0.10760 0.11822 0.12215 0.12534 0.12786 0.13538 0.14259 0.14515 0.15002 0.15541 0.17137 0.17461 0.18858 0.20016 0.20668 0.21854 0.22110 0.22841 0.24436 0.24617 0.24959 0.25607 0.26565 0.26903 0.27790 0.28265 0.28562 0.29523 0.30572 0.31088 0.31290 0.31444 0.32347 0.32492 0.33415 0.33812 0.34515 0.34894 0.35309 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1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22402 0.97465 1.01031 1.08914 0.92787 1.78310 1.80159 1.80279 0.22880 0.22778 0.22735 0.67367 0.90439 0.92339 0.58411 0.95525 0.96043 0.74105 1.22734 0.97853 1.00446 1.11799 0.67554 1.79882 1.79634 1.79617 0.20987 0.20924 0.20829 0.71253 0.69210 0.69972 0.54658 0.42976 0.29413 1.13287 0.85893 0.97671 1.02013 1.21679 1.21897 0.81990 0.50980 0.50404 0.29463 1.13288 0.85888 0.98084 1.01615 1.11776 1.07512 1.06127 0.46038 0.41588 0.42131 1.15907 0.83120 0.80779 0.76948 0.95475 0.95751 1.21168 0.14000 0.18049 0.47149 1.17449 0.81386 0.72807 0.73277 0.76751 0.89111 0.90428 0.14451 0.09642 0.22143 1.17432 0.81398 0.72434 0.64362 0.85195 0.80777 0.94600 0.03736 0.07551 0.15738 1.17433 0.81392 0.73524 0.59872 0.91873 0.79595 0.89213 0.06995 -0.06620 0.25670 1.17438 0.81401 0.76823 0.27663 0.84092 0.94195 0.79442 -0.01589 -0.29234 0.17502 1.17437 0.81393 0.75053 0.42339 0.89024 0.81072 0.89047 -0.15628 0.12645 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0.23272 0.51338 0.22562 0.51403 0.24460 0.51505 0.25348 0.51178 0.26110 0.51160 0.26118 0.51078 0.22838 0.51093 0.23056 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 Cl 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 -0.042453 0.861529 -0.552778 -0.540462 -0.483455 -0.474444 -0.232219 -0.189455 0.522694 0.493488 0.014072 -0.268768 -0.412265 -0.441354 -0.377096 -0.257042 -0.188680 -0.549567 -0.202199 -0.209037 -0.115706 0.318949 0.304064 0.310901 0.242195 0.278722 0.229398 0.253446 0.260998 0.241366 0.231463 0.227119 0.227221 0.260839 0.258516 0.00000 9.55666651e-01 1.96341108e+00 -5.80465803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4291 4.9905 -1.4754 5.7430 -145.4193 -139.5492 -138.6860 -21.1357 7.2051 1.9578 -4.2011 1.6690 2.5321 -21.1357 7.2051 1.9578 -207.5377 66.9615 -27.7953 -0.5585 36.3633 -0.0626 15.0771 11.5550 -17.7057 -10.7500 -8727.6797 -2310.5866 -645.4335 -546.8336 152.9062 -535.1737 16.5998 35.2422 5.5699 -1898.2535 -1568.5873 -526.7184 -74.1441 -20.8351 -104.0954 0 -1680.0080016 8.894E-9 4.302E-5 -3.1234304,1.240847,1.8825834,-15.7138652,5.3567786,1.4555479 C01 [X(C16H14Cl1N1O2S1)] 0.9556667 1.9634111 -0.5804658 @ -0.000049445 -0.000009809 0.000004023 0.000177280 -0.000073393 0.000143695 -0.000007629 -0.000002063 -0.000025864 -0.000047382 -0.000068806 -0.000099753 -0.000040613 0.000041709 0.000071845 -0.000020631 -0.000046183 0.000025949 -0.000008917 -0.000039928 -0.000060473 -0.000093769 0.000223089 -0.000008758 0.000026800 -0.000072104 -0.000022837 0.000050581 0.000038776 0.000029582 -0.000006431 0.000000432 -0.000066145 0.000044476 -0.000060990 -0.000002072 0.000010709 0.000028932 0.000003245 -0.000035443 -0.000036542 -0.000007849 -0.000021900 -0.000008896 -0.000004988 -0.000012453 0.000025487 0.000007018 -0.000002519 -0.000022190 0.000005645 -0.000009661 0.000054170 0.000058760 0.000030434 0.000018609 -0.000015157 0.000016739 0.000004233 -0.000007083 0.000032310 0.000014303 0.000009505 -0.000015426 0.000018012 0.000010063 -0.000003461 0.000007657 0.000000289 -0.000000259 -0.000013968 -0.000014455 0.000011016 -0.000000450 -0.000007030 -0.000010446 0.000009314 0.000001489 -0.000013108 -0.000005308 0.000005261 0.000001119 0.000001242 -0.000008923 -0.000001322 -0.000004796 0.000004336 0.000000442 -0.000001154 0.000007417 -0.000005994 -0.000002314 0.000008639 -0.000006792 -0.000004220 -0.000033758 0.000013182 -0.000020203 -0.000013389 -0.000000423 0.000000838 -0.000006798 -0.000001064 0.000006514 0.000008571 305.6946999999998 AuxInfo=1/0/N:18,11,17,16,13,12,14,15,19,20,10,21,9,6,8,7,1,5,3,4,2/E:(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1,20.1/rA:35ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5s6;s2;s5s8;s7;s6;s8;s9;s10;s10;s12;s13s16;s11;s14;s15;s1s19s20;s6;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000284395 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H14ClNO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6946999999998 0 1 AuxInfo=1/0/N:18,11,17,16,13,12,14,15,19,20,10,21,9,6,8,7,1,5,3,4,2/E:(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1,20.1/rA:35ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5s6;s2;s5s8;s7;s6;s8;s9;s10;s10;s12;s13s16;s11;s14;s15;s1s19s20;s6;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7823.inp" -scrdir="/scratch/" chk=000284395-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 000284395 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 35 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 34.9688527 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 3 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000240 0.000061 0.080719 0.025422 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.134542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.2732164599 254 584 254 83 83 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 35 35 35 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 0 305.6946999999998 AuxInfo=1/0/N:18,11,17,16,13,12,14,15,19,20,10,21,9,6,8,7,1,5,3,4,2/E:(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1,20.1/rA:35ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5s6;s2;s5s8;s7;s6;s8;s9;s10;s10;s12;s13s16;s11;s14;s15;s1s19s20;s6;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.774749 0.000000 8.967805 1.641835 0.000000 9.878728 1.633773 2.838559 0.000000 6.815738 3.143407 3.667775 4.578687 0.000000 6.844376 2.040659 2.931619 3.062611 2.502166 0.000000 6.164780 2.800637 3.122427 4.242136 1.479577 1.547703 0.000000 9.087125 1.870735 2.885246 2.856952 2.491152 2.944941 3.099706 0.000000 8.171229 2.840769 3.586530 4.091080 1.395671 3.047688 2.580187 1.422594 0.000000 4.636044 4.238416 4.498742 5.546506 2.453330 2.529022 1.529007 4.537937 3.795462 0.000000 6.724435 2.854943 3.356564 3.472826 3.854557 1.482670 2.573155 4.257618 4.499872 3.038803 0.000000 10.432426 2.816847 3.776589 3.171896 3.782693 4.218271 4.504684 1.405797 2.492014 5.926956 5.445678 0.000000 8.881551 4.151974 4.847871 5.231326 2.443311 4.424954 3.856104 2.419429 1.429848 4.849972 5.895470 2.829519 0.000000 4.104823 5.107548 4.966852 6.444240 3.606239 3.534974 2.553334 5.639697 4.950791 1.415088 3.577902 7.044591 6.000269 0.000000 4.103379 5.049021 5.640984 6.170235 2.983459 3.192383 2.561519 5.091801 4.226034 1.418631 3.767436 6.387882 5.051132 2.442996 0.000000 10.972054 4.137405 4.990015 4.555261 4.273929 5.288279 5.325987 2.427683 2.879665 6.633448 6.631128 1.408987 2.461745 7.797575 6.942045 0.000000 10.251313 4.649066 5.413437 5.411431 3.732757 5.355279 5.044619 2.779349 2.467792 6.161560 6.804649 2.434605 1.405248 7.327765 6.351821 1.418687 0.000000 7.190572 3.669887 4.400195 3.712685 4.964102 2.501100 3.807197 5.102303 5.487882 4.101337 1.359197 6.122977 6.833012 4.643066 4.502976 7.338362 7.632139 0.000000 2.792423 6.447715 6.361877 7.706836 4.780386 4.724967 3.858521 6.944349 6.164838 2.460002 4.609350 8.344533 7.101778 1.413006 2.830610 9.035849 8.469218 5.447253 0.000000 2.792139 6.399734 6.903571 7.476733 4.322936 4.471618 3.861840 6.501280 5.591692 2.460006 4.759650 7.791197 6.310102 2.829257 1.410795 8.299905 7.630157 5.328917 2.462170 0.000000 1.821537 6.976708 7.186373 8.136685 5.044143 5.081896 4.343276 7.286898 6.408818 2.814508 5.094092 8.646032 7.211921 2.426147 2.426766 9.233405 8.578951 5.733113 1.407737 1.409637 0.000000 7.023970 2.493640 3.771613 3.137983 2.699059 1.102481 2.235533 2.955129 3.037348 2.994722 2.184143 4.072302 4.252903 4.210634 3.173718 5.034361 5.094921 2.705386 5.249515 4.453576 5.324578 0.000000 6.607980 2.800801 2.498081 4.350193 2.141358 2.144864 1.114460 3.361484 3.032312 2.162812 2.803722 4.723947 4.307375 2.610191 3.461341 5.616205 5.424064 4.154315 4.021358 4.621744 4.818457 3.088023 0.000000 6.412763 4.153683 4.535727 5.597886 1.020474 3.371923 2.123813 3.373194 2.064311 2.530251 4.626725 4.555519 2.586967 3.563696 2.862823 4.805676 3.986660 5.741149 4.562007 4.029895 4.728502 3.522238 2.707116 0.000000 6.602478 3.298485 3.247156 4.097048 4.190054 2.205651 2.761112 4.779761 4.956585 3.096105 1.097928 6.013678 6.367074 3.200737 4.104338 7.204969 7.337259 2.131975 4.250193 4.972073 5.009850 3.131624 2.596914 4.875465 0.000000 11.135937 2.899334 3.842840 2.724471 4.650658 4.586954 5.135230 2.162302 3.466282 6.595694 5.612901 1.095437 3.924289 7.662611 7.111804 2.192313 3.442757 6.138419 8.988058 8.517572 9.341030 4.466364 5.269303 5.504259 6.186534 0.000000 8.467845 5.022054 5.613532 6.198881 2.664505 4.964773 4.142777 3.419418 2.183136 4.840203 6.414026 3.926437 1.097016 5.930678 4.894272 3.452267 2.172896 7.392199 6.888681 6.008109 6.900602 4.796783 4.639351 2.367494 6.832201 5.021190 0.000000 4.963244 4.969601 4.485495 6.353191 3.888341 3.734913 2.755884 5.666126 5.120443 2.179042 3.654715 7.049642 6.231966 1.096181 3.438567 7.875103 7.501078 4.827545 2.170882 3.925403 3.418820 4.613055 2.345301 3.952848 2.999886 7.598587 6.253570 0.000000 4.961827 4.858278 5.728354 5.844071 2.797151 3.132859 2.767624 4.650845 3.793509 2.181968 3.972654 5.829884 4.494179 3.437731 1.095888 6.291550 5.703890 4.577445 3.926493 2.169716 3.419930 2.760433 3.832376 2.762739 4.549233 6.574905 4.379922 4.346956 0.000000 12.043600 4.993942 5.821136 5.163543 5.367189 6.278493 6.400710 3.424162 3.973217 7.719241 7.573387 2.177736 3.451592 8.885079 8.001612 1.093590 2.189270 8.199655 10.127539 9.352904 10.312735 5.983886 6.664040 5.880386 8.166284 2.538355 4.353073 8.943998 7.311148 0.000000 10.866033 5.744409 6.464095 6.472720 4.601492 6.386863 5.990059 3.874888 3.451331 6.998619 7.850778 3.428714 2.159947 8.152309 7.085992 2.180484 1.095604 8.671924 9.225448 8.286790 9.263360 6.082580 6.382403 4.674159 8.381540 4.355788 2.484678 8.361482 6.406223 2.520360 0.000000 7.433003 4.538742 5.037076 4.469673 5.942429 3.498574 4.683346 6.101536 6.517830 4.831285 2.142318 7.100849 7.885337 5.114383 5.273295 8.357931 8.689179 1.094859 5.774643 5.919038 6.130283 3.794749 4.885649 6.687379 2.476067 7.038452 8.434888 5.208092 5.475007 9.199526 9.738593 0.000000 7.597686 3.839677 4.907067 3.598672 5.119535 2.767246 4.203909 5.044488 5.481127 4.550307 2.149366 5.923966 6.726553 5.324235 4.681185 7.079421 7.418738 1.096302 6.093880 5.537834 6.168653 2.523316 4.746433 5.911713 3.118191 5.910451 7.316665 5.644091 4.509025 7.880016 8.425068 1.867861 0.000000 2.922381 7.223492 6.944436 8.487880 5.707648 5.600825 4.737902 7.824064 7.080941 3.453667 5.322999 9.228245 8.025236 2.185839 3.924108 9.947525 9.391906 6.137339 1.093535 3.449873 2.176924 6.217567 4.706263 5.477613 4.785871 9.842142 7.800891 2.510030 5.019981 11.038582 10.145878 6.313257 6.882961 0.000000 2.918622 7.149157 7.806145 8.117042 5.026016 5.221265 4.744641 7.123127 6.187829 3.455058 5.550548 8.333529 6.761715 3.922915 2.184724 8.746156 8.026907 5.948842 3.448771 1.093708 2.177284 5.002841 5.597478 4.687665 5.886070 9.075910 6.393022 5.019044 2.510527 9.761296 8.602464 6.542072 5.994131 4.346502 0.000000 C16H14ClNO2S 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 0 305.6946999999998 AuxInfo=1/0/N:18,11,17,16,13,12,14,15,19,20,10,21,9,6,8,7,1,5,3,4,2/E:(7,8)(9,10)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,19.1,20.1/rA:35ClSO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;;s2;s5s6;s2;s5s8;s7;s6;s8;s9;s10;s10;s12;s13s16;s11;s14;s15;s1s19s20;s6;s7;s5;s11;s12;s13;s14;s15;s16;s17;s18;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4934990 0.1374373 0.1170940 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= 13203 NPrTT= 66184 LenC2= 11337 LenP2D= 35633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 6.96D-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= 239 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1679.35539940705 -1678.88258385564 0.472815551407 -1679.55514241304 -0.672558557397 -1679.71621978319 -0.161077370148 -1679.98802162999 -0.271801846797 -1679.99417494915 -0.006153319160 -1680.00273225164 -0.008557302490 -1680.00771710484 -0.004984853203 -1680.00800599826 -0.000288893424 -1680.00803691763 -0.000030919365 -1680.00803984614 -0.000002928515 -1680.00802352557 0.000016320577 -1680.00802370537 -0.000000179801 -1680.00802360301 0.000000102360 -1680.00802403321 -0.000000430204 -1680.00802413639 -0.000000103179 -1680.00802414175 -0.000000005361 -1680.00802414236 -0.000000000612 -1680.00802414256 -0.000000000193 -1680.00802414253 0.000000000022 -1680.00802414 20 1.673562077757e+03 -7.669826684187e+03 2.456983365827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711413. 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 7.40D+02 1.16D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.18D+02 2.93D+00. 105 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 8.37D-01 1.72D-01. 105 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 8.45D-04 3.99D-03. 90 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 2.21D-07 3.59D-05. 20 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.04D-11 5.04D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 4.80D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 533 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 326.711 -19.215 211.466 -6.659 3.631 152.737 597.111 -2.069 398.564 -27.360 15.013 369.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3467.300S 2018-03-29T23:03:41.000+02:00 -100.71799 -88.27324 -18.75663 -18.75057 -14.04523 -9.98806 -9.98492 -9.98404 -9.96661 -9.95032 -9.94964 -9.94221 -9.94168 -9.94078 -9.94052 -9.93029 -9.93007 -9.92808 -9.92663 -9.91800 -9.91765 -9.19699 -7.86618 -7.02278 -7.00905 -7.00861 -5.88617 -5.88461 -5.88236 -0.95363 -0.89355 -0.86222 -0.83061 -0.80173 -0.78249 -0.76368 -0.72014 -0.71612 -0.71251 -0.68535 -0.67471 -0.62352 -0.60795 -0.58887 -0.58092 -0.55822 -0.53895 -0.52524 -0.50994 -0.49366 -0.47002 -0.46098 -0.45158 -0.44095 -0.43328 -0.42959 -0.41746 -0.41470 -0.40902 -0.40490 -0.39997 -0.38879 -0.38109 -0.37491 -0.36883 -0.35227 -0.34789 -0.34156 -0.33806 -0.33274 -0.33061 -0.30878 -0.28877 -0.28328 -0.26983 -0.26127 -0.25478 -0.24094 -0.23691 -0.23010 -0.22393 -0.21735 -0.19641 -0.09454 -0.07419 -0.06917 -0.06644 -0.04818 -0.04439 -0.02922 -0.01219 0.01848 0.02494 0.04501 0.06055 0.07599 0.08085 0.08432 0.09119 0.09608 0.10760 0.11822 0.12216 0.12534 0.12786 0.13537 0.14259 0.14514 0.15001 0.15541 0.17135 0.17461 0.18858 0.20017 0.20664 0.21849 0.22109 0.22841 0.24432 0.24617 0.24958 0.25611 0.26568 0.26903 0.27790 0.28265 0.28564 0.29521 0.30571 0.31086 0.31291 0.31441 0.32346 0.32491 0.33415 0.33812 0.34517 0.34894 0.35306 0.35747 0.36165 0.36601 0.37105 0.37407 0.38279 0.39483 0.39697 0.39802 0.40232 0.40722 0.41567 0.42532 0.43564 0.44261 0.44929 0.46533 0.47126 0.47595 0.49389 0.50576 0.51686 0.51950 0.52625 0.54582 0.56078 0.57743 0.58161 0.58539 0.59218 0.59857 0.60503 0.61565 0.62581 0.63798 0.65598 0.66278 0.67262 0.67772 0.68175 0.68644 0.71025 0.73163 0.75387 0.76616 0.77027 0.77893 0.78180 0.83406 0.84058 0.85369 0.86409 0.87767 0.88348 0.89095 0.90636 0.92358 0.93801 0.95613 0.96118 0.97437 0.99972 1.00295 1.01565 1.02289 1.05172 1.07560 1.09284 1.10811 1.13072 1.14510 1.14884 1.18120 1.18572 1.18839 1.23963 1.27183 1.29058 1.31617 1.34642 1.39399 1.43104 1.43843 1.44927 1.53098 1.58296 5.11474 5.13101 5.21800 5.86051 5.89153 5.89559 7.49878 8.79310 22.25747 22.30060 22.40920 22.48451 22.52775 22.54180 22.55858 22.57237 22.61526 22.64364 22.65244 22.65346 22.67520 22.68282 22.74971 22.76003 31.52678 41.44288 41.45236 191.75652 217.69438 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 Cl 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 -0.042471 0.861332 -0.552744 -0.540435 -0.483423 -0.474500 -0.232066 -0.189221 0.522723 0.493545 0.013956 -0.269052 -0.412247 -0.441418 -0.377248 -0.257017 -0.188622 -0.549530 -0.202209 -0.209022 -0.115628 0.318920 0.304082 0.310865 0.242238 0.278800 0.229402 0.253447 0.261049 0.241369 0.231444 0.227133 0.227197 0.260842 0.258510 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl S O O N C C C C C C C C C C C C C C C C -0.042471 0.861332 -0.552744 -0.540435 -0.172558 -0.155580 0.072016 -0.189221 0.522723 0.493545 0.256193 0.009749 -0.182846 -0.187971 -0.116199 -0.015647 0.042822 -0.095201 0.058633 0.049488 -0.115628 0.00000 -1.15585076e+00 -1.84462809e+00 -6.05416940e-01 3.26711030e+02 -1.92147837e+01 2.11465664e+02 -6.65896884e+00 3.63070227e+00 1.52736906e+02 -6.1390 -4.2590 -0.0024 -0.0009 -0.0007 5.4703 27.1777 36.5808 41.9962 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.7545 36.5639 41.9883 51.5575 68.2001 97.7834 132.6639 134.9148 151.0664 179.5682 186.7317 200.8018 220.2329 246.3795 280.6610 299.3721 312.3778 322.1766 345.3426 378.8567 409.0430 414.7813 428.3025 446.7410 462.5807 490.4468 496.9294 527.9817 538.3857 583.1578 607.9269 631.2649 653.3060 672.8724 702.6690 714.8852 727.5621 758.3610 799.2302 815.2202 836.2083 839.8402 846.9221 855.8702 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1.3587 1.3898 1.6547 1.5555 1.2979 1.8305 1.2700 3.0187 5.6909 2.2893 2.6749 1.2291 2.4626 2.1999 2.2765 4.6953 7.2779 6.2471 7.1061 4.3023 1.0825 1.0880 1.0601 1.0879 1.0934 1.0904 1.0896 1.0887 1.0941 1.0953 1.0961 1.0996 1.1151 1.0768 0.0019 0.0058 0.0065 0.0070 0.0092 0.0300 0.0832 0.0806 0.1418 0.1585 0.0585 0.1162 0.2306 0.1956 0.2405 0.2547 0.2883 0.3122 0.3079 0.5452 0.2753 0.7158 0.5566 0.2542 0.2111 0.4801 0.6885 0.4964 0.6543 1.0847 1.0705 1.3789 1.6896 1.0458 0.8036 1.0302 1.0649 0.4435 4.6159 1.3478 0.5183 0.8247 0.6548 1.3050 5.9112 0.9023 0.7191 0.7140 0.7213 0.7627 0.7508 0.6956 2.4325 4.2636 1.8975 1.6273 1.8417 1.0092 1.6223 1.0182 1.2386 1.4891 0.9324 0.9202 2.2008 1.2152 1.2877 1.5863 1.5374 1.2969 1.8812 1.3532 3.3747 6.4266 2.6490 3.2086 1.4948 3.1628 2.8277 2.9902 6.8442 10.8006 9.4197 10.9642 6.8267 5.4488 6.0702 6.0092 6.2431 6.2854 6.3145 6.3244 6.3415 6.3988 6.4900 6.5084 6.5359 6.7838 8.0196 0.1460 0.8214 3.5983 0.4531 1.5220 1.1736 0.5206 1.0364 3.3322 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