Gaussian 09 GINC-KIMIK2160 CBGUSER 000124918 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 236.20229999999987 0 1 AuxInfo=1/0/N:17,10,11,15,13,6,8,12,16,14,7,9,5,4,2,3,1/E:(2,3)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:33SO1O1O1CCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s1s7;s5;s5;s7;s9;s12;s13s14;s4s14;s16;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2381.inp" -scrdir="/scratch/" chk=000124918.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000124918 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 2 3 8 9 16 6 7 10 11 8 18 19 9 12 20 21 13 22 23 24 25 26 27 14 28 15 29 15 16 30 17 31 32 33 1.4502 1.4499 1.7655 1.7612 1.2471 1.5505 1.5343 1.5448 1.5508 1.5129 1.0988 1.0979 1.4039 1.4116 1.0928 1.0948 1.4025 1.0959 1.0955 1.0966 1.0967 1.0949 1.0965 1.3986 1.0873 1.3895 1.087 1.3882 1.4544 1.0851 1.5248 1.0931 1.0929 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 6 6 6 7 7 10 5 5 5 8 8 18 5 5 9 1 1 1 6 6 20 1 1 7 5 5 5 22 22 23 5 5 5 25 25 26 7 7 14 9 9 15 12 12 15 13 13 14 4 4 14 16 16 16 31 31 32 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 8 9 8 9 9 7 10 11 10 11 11 8 18 19 18 19 19 9 12 12 6 20 21 20 21 21 7 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 15 16 16 14 30 30 14 17 17 31 32 33 32 33 33 121.6038 107.2538 107.1654 108.1074 106.4151 105.188 113.2304 109.9932 105.5639 108.4967 111.3656 108.063 113.5694 109.568 109.7144 109.0157 108.4856 106.2203 124.2866 119.4578 116.2217 110.254 108.4507 106.9559 112.3917 110.727 107.8687 122.4294 115.4858 122.0751 111.1626 111.9998 111.5263 107.9178 107.2485 106.7351 110.9817 112.7326 111.143 106.3598 107.7071 107.6527 122.0607 119.2979 118.6365 120.0257 120.9646 119.0094 120.0645 119.9968 119.9382 119.5294 117.7869 122.6818 121.451 118.2844 120.2645 110.2421 110.2561 109.0661 111.2636 107.9725 107.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 3 3 8 8 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 9 9 1 1 7 7 7 7 28 28 9 9 29 29 12 12 16 16 12 12 15 15 4 4 4 14 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 6 20 21 6 20 21 6 20 21 7 13 7 13 7 13 8 18 19 8 18 19 8 18 19 9 12 9 12 9 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 20 21 1 20 21 1 20 21 1 13 1 13 14 28 14 28 15 29 15 29 15 16 15 16 14 30 14 30 13 30 13 30 4 17 4 17 31 32 33 31 32 33 155.373 31.9264 -84.1702 -71.8703 164.6831 48.5865 41.5109 -81.9356 161.9677 -124.4164 54.469 104.0714 -77.0432 -10.4925 168.3929 53.3394 -68.8244 174.926 -68.2312 169.605 53.3554 175.4194 53.2556 -62.994 -18.0019 164.1973 104.4052 -73.3956 -136.7819 45.4173 -51.5949 69.2167 -171.2315 -175.9487 -55.1372 64.4146 63.1754 -176.0131 -56.4613 50.9361 170.1293 -68.9034 174.2084 -66.5984 54.3689 -66.7196 52.4735 173.4408 -65.8915 55.2321 175.9443 56.5778 177.7014 -61.5863 171.839 -67.0374 53.6748 -0.7142 -179.5269 177.1513 -1.6614 179.596 0.4083 1.6214 -177.5664 -178.2315 1.5763 0.6582 -179.5339 -0.5733 179.6807 178.6196 -1.1264 0.4795 179.9878 -179.3321 0.1762 -0.5184 179.9984 179.2278 -0.2554 -0.2794 179.7474 179.9743 0.0011 -118.2643 118.4989 0.1219 61.7098 -61.527 -179.9041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8784 LenP2D= 28711. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.05D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00235 0.00255 0.00438 0.00653 0.01099 0.01365 0.01452 0.01781 0.01919 0.02058 0.02077 0.02137 0.02188 0.02245 0.03074 0.03590 0.03673 0.04596 0.04818 0.05284 0.05331 0.05335 0.05514 0.05555 0.05909 0.06125 0.06983 0.07289 0.07403 0.07556 0.08789 0.08870 0.09834 0.09959 0.11483 0.12667 0.13705 0.14715 0.15695 0.15866 0.15966 0.16000 0.16000 0.16001 0.16003 0.16014 0.16028 0.16151 0.16213 0.16464 0.17373 0.19296 0.22479 0.23070 0.23637 0.24876 0.25015 0.25075 0.25594 0.26964 0.27615 0.28085 0.28164 0.29845 0.30542 0.30819 0.33882 0.33910 0.34062 0.34073 0.34106 0.34151 0.34228 0.34253 0.34354 0.34431 0.34478 0.34494 0.35031 0.35133 0.35330 0.35570 0.37460 0.38206 0.40663 0.41385 0.44334 0.45456 0.47152 0.48453 0.84920 0.95674 RFO step: Lambda=-4.42976055D-07. 1 2 0.00053807 0.00000027 0.00000153 0.00000151 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 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 3.09225 3.09703 3.63230 3.58356 2.39119 2.95125 2.92954 2.94883 2.94252 2.89081 2.09456 2.09221 2.67808 2.67981 2.08039 2.08118 2.66020 2.08967 2.08880 2.08598 2.09019 2.08495 2.08751 2.67616 2.07016 2.65669 2.06974 2.68341 2.85304 2.06728 2.87736 2.09023 2.09027 2.07888 2.09094 1.95776 1.88084 1.86513 1.90962 1.72403 1.98990 1.90690 1.85885 1.88559 1.91604 1.90543 2.02301 1.92149 1.88095 1.88355 1.89045 1.85740 2.20009 2.07546 2.00636 1.83673 1.83488 1.81537 2.02718 1.98446 1.94161 2.12554 1.99030 2.16735 1.91919 1.95407 1.94016 1.89082 1.88336 1.87390 1.91551 1.95647 1.93766 1.87577 1.88879 1.88732 2.14420 2.10496 2.03403 2.07741 2.08420 2.12133 2.08696 2.05877 2.13739 2.08384 2.08735 2.11197 2.09807 2.10996 2.07516 1.93873 1.93883 1.90385 1.87348 1.90423 1.90407 2.91608 0.76673 -1.27575 -1.04261 3.09122 1.04875 0.93779 -1.21155 3.02915 -2.46675 0.67396 1.51646 -1.62601 -0.42868 2.71203 0.85206 -1.29149 2.97270 -1.25938 2.88026 0.86126 2.96785 0.82430 -1.19470 -0.17576 3.02315 1.94750 -1.13678 -2.25949 0.93943 -1.02168 1.08120 -3.10620 3.08773 -1.09258 1.00321 1.00480 3.10767 -1.07972 0.94235 3.02536 -1.14496 3.10465 -1.09553 1.01733 -1.11458 0.96843 3.08129 -1.26272 0.75823 3.04506 0.90066 2.92161 -1.07475 2.90490 -1.35734 0.92949 0.06818 -3.07244 -3.12875 0.01381 3.09689 -0.04429 0.00640 -3.13478 3.12038 -0.04467 -0.02212 3.09602 -0.01774 3.13563 3.12346 -0.00636 0.00971 -3.13821 -3.10791 0.02736 0.00917 -3.12601 3.13843 0.00325 0.00115 -3.14048 -3.12830 0.01325 -2.09949 2.09962 0.00013 1.04214 -1.04193 -3.14141 -0.00009 -0.00002 0.00021 0.00019 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00000 -0.00007 0.00006 -0.00002 -0.00002 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00005 -0.00002 -0.00007 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 -0.00005 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00004 0.00008 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00005 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00037 -0.00027 0.00055 0.00075 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0.00006 0.00001 0.00065 0.00086 0.00081 0.00038 0.00058 0.00053 0.00033 0.00013 0.00004 -0.00016 0.00000 -0.00019 0.00052 0.00045 0.00093 0.00020 0.00014 0.00062 0.00045 0.00039 0.00087 0.00050 -0.00020 0.00059 -0.00011 0.00065 -0.00005 0.00113 0.00108 0.00110 0.00101 0.00095 0.00098 0.00087 0.00081 0.00084 0.00013 0.00015 0.00001 0.00005 0.00006 -0.00007 0.00036 0.00038 0.00025 -0.00089 -0.00197 -0.00084 -0.00098 -0.00207 -0.00094 -0.00119 -0.00228 -0.00115 -0.00045 -0.00023 0.00024 0.00046 0.00024 0.00033 -0.00040 -0.00031 -0.00004 0.00021 -0.00024 0.00001 0.00013 0.00015 0.00005 0.00006 -0.00006 0.00006 -0.00033 -0.00021 0.00011 -0.00001 0.00009 -0.00003 0.00004 0.00005 0.00005 0.00007 0.00029 -0.00004 0.00011 0.00027 -0.00006 0.00009 3.09179 3.09674 3.63383 3.58522 2.39107 2.95108 2.92936 2.94875 2.94253 2.89043 2.09457 2.09222 2.67785 2.67999 2.08030 2.08109 2.66000 2.08960 2.08875 2.08590 2.09013 2.08490 2.08748 2.67604 2.07014 2.65683 2.06965 2.68321 2.85301 2.06721 2.87727 2.09018 2.09021 2.07885 2.09139 1.95773 1.88061 1.86540 1.90947 1.72354 1.98989 1.90681 1.85873 1.88589 1.91606 1.90532 2.02310 1.92130 1.88100 1.88366 1.89070 1.85706 2.20025 2.07566 2.00603 1.83621 1.83412 1.81547 2.02756 1.98476 1.94190 2.12540 1.98990 2.16788 1.91928 1.95414 1.94027 1.89069 1.88328 1.87383 1.91567 1.95643 1.93775 1.87572 1.88876 1.88720 2.14414 2.10501 2.03404 2.07711 2.08454 2.12129 2.08718 2.05868 2.13726 2.08377 2.08723 2.11217 2.09809 2.10996 2.07513 1.93867 1.93882 1.90408 1.87378 1.90400 1.90383 2.91593 0.76678 -1.27574 -1.04196 3.09208 1.04955 0.93817 -1.21097 3.02969 -2.46642 0.67409 1.51650 -1.62617 -0.42868 2.71184 0.85258 -1.29103 2.97363 -1.25917 2.88040 0.86188 2.96830 0.82469 -1.19383 -0.17526 3.02295 1.94809 -1.13689 -2.25884 0.93938 -1.02055 1.08227 -3.10510 3.08874 -1.09163 1.00419 1.00567 3.10849 -1.07888 0.94248 3.02551 -1.14495 3.10470 -1.09546 1.01727 -1.11422 0.96881 3.08154 -1.26361 0.75625 3.04422 0.89968 2.91954 -1.07569 2.90371 -1.35962 0.92834 0.06773 -3.07267 -3.12851 0.01427 3.09713 -0.04396 0.00600 -3.13509 3.12034 -0.04445 -0.02236 3.09603 -0.01760 3.13579 3.12350 -0.00629 0.00965 -3.13815 -3.10824 0.02715 0.00928 -3.12602 3.13852 0.00322 0.00119 -3.14043 -3.12824 0.01332 -2.09920 2.09958 0.00025 1.04242 -1.04199 -3.14132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000030 0.003198 0.000538 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.859592e-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 1 1 1 1 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 2 3 8 9 16 6 7 10 11 8 18 19 9 12 20 21 13 22 23 24 25 26 27 14 28 15 29 15 16 30 17 31 32 33 1.6364 1.6389 1.9221 1.8963 1.2654 1.5617 1.5502 1.5605 1.5571 1.5298 1.1084 1.1072 1.4172 1.4181 1.1009 1.1013 1.4077 1.1058 1.1053 1.1039 1.1061 1.1033 1.1047 1.4162 1.0955 1.4059 1.0953 1.42 1.5098 1.094 1.5226 1.1061 1.1061 1.1001 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 8 6 6 6 7 7 10 5 5 5 8 8 18 5 5 9 1 1 1 6 6 20 1 1 7 5 5 5 22 22 23 5 5 5 25 25 26 7 7 14 9 9 15 12 12 15 13 13 14 4 4 14 16 16 16 31 31 32 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 3 8 9 8 9 9 7 10 11 10 11 11 8 18 19 18 19 19 9 12 12 6 20 21 20 21 21 7 13 13 22 23 24 23 24 24 25 26 27 26 27 27 14 28 28 15 29 29 15 16 16 14 30 30 14 17 17 31 32 33 32 33 33 119.802 112.1715 107.7641 106.8643 109.4133 98.7795 114.0131 109.2573 106.5044 108.0363 109.7809 109.1732 115.91 110.0934 107.7707 107.9195 108.3148 106.4212 126.0556 118.915 114.9559 105.2369 105.1306 104.0131 116.1487 113.7011 111.2461 121.7843 114.0356 124.18 109.9613 111.9599 111.1629 108.336 107.9086 107.3668 109.7504 112.0978 111.0199 107.4738 108.2198 108.1355 122.8534 120.6055 116.5411 119.0268 119.4159 121.5432 119.5741 117.9586 122.4637 119.3953 119.5966 121.0071 120.2105 120.8919 118.8976 111.0812 111.0868 109.0827 107.3423 109.1046 109.0951 -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 = -0.0001|-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 = 0.0001|-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 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 2 2 2 3 3 3 9 9 9 2 2 3 3 8 8 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 6 6 6 7 7 7 11 11 11 6 6 6 7 7 7 10 10 10 5 5 5 18 18 18 19 19 19 5 5 12 12 5 5 9 9 1 1 7 7 7 7 28 28 9 9 29 29 12 12 16 16 12 12 15 15 4 4 4 14 14 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 6 20 21 6 20 21 6 20 21 7 13 7 13 7 13 8 18 19 8 18 19 8 18 19 9 12 9 12 9 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 1 20 21 1 20 21 1 20 21 1 13 1 13 14 28 14 28 15 29 15 29 15 16 15 16 14 30 14 30 13 30 13 30 4 17 4 17 31 32 33 31 32 167.0789 43.9303 -73.095 -59.7373 177.114 60.0887 53.7317 -69.417 173.5577 -141.3345 38.615 86.887 -93.1635 -24.5618 155.3877 48.8194 -73.9967 170.3232 -72.157 165.0269 49.3468 170.0452 47.229 -68.4511 -10.0704 173.2139 111.5833 -65.1324 -129.459 53.8253 -58.5381 61.948 -177.972 176.9137 -62.6003 57.4797 57.5706 178.0566 -61.8634 53.9927 173.3403 -65.6017 177.8833 -62.769 58.289 -63.8607 55.487 176.545 -72.3486 43.4432 174.4691 51.6039 167.3957 -61.5784 166.4385 -77.7697 53.2561 3.9064 -176.0379 -179.2645 0.7913 177.4385 -2.5379 0.3668 -179.6096 178.7848 -2.5592 -1.2671 177.3889 -1.0163 179.6586 178.961 -0.3641 0.5564 -179.8059 -178.0699 1.5678 0.5253 -179.1071 179.8188 0.1864 0.0661 -179.9364 -179.2382 0.7593 -120.2921 120.2992 0.0077 59.7105 -59.6982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.20229999999987 AuxInfo=1/0/N:17,10,11,15,13,6,8,12,16,14,7,9,5,4,2,3,1/E:(2,3)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:33SO1O1O1CCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s1s7;s5;s5;s7;s9;s12;s13s14;s4s14;s16;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450246 0.000000 1.449873 2.531625 0.000000 6.737689 7.343113 7.342359 0.000000 3.220207 4.266805 3.968240 5.162462 0.000000 2.693497 3.860233 3.194205 6.596661 1.550498 0.000000 2.779351 3.719704 3.562087 4.219643 1.534328 2.575826 0.000000 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2.390659 3.096229 3.028884 0.000000 2.784308 3.124924 3.653529 4.848674 3.946687 4.447250 2.496322 4.163747 1.407719 4.759498 4.922138 2.809016 0.000000 4.678078 5.359924 5.438562 2.408954 3.886098 5.097964 2.489059 5.403638 2.785924 4.387163 4.379521 1.416161 2.439785 0.000000 4.118270 4.485941 4.901225 3.702914 4.434429 5.312376 2.886714 5.275442 2.424594 5.082400 5.176614 2.450900 1.405859 1.419999 0.000000 6.187646 6.823545 6.896292 1.265362 5.055589 6.413251 3.840036 6.833771 4.294397 5.349295 5.279045 2.507924 3.843482 1.509762 2.568516 0.000000 7.065399 7.458697 7.751767 2.428570 6.443107 7.707036 5.099014 7.966740 5.239944 6.761984 6.732446 3.891259 4.416665 2.611433 3.010847 1.522635 0.000000 2.786961 4.364177 2.604309 6.939321 2.203846 1.108392 2.983015 2.147570 3.241683 3.500591 2.624785 4.257758 4.575275 5.353107 5.483834 6.676971 7.920227 0.000000 3.743233 5.061203 4.101824 7.294734 2.172616 1.107151 3.530422 2.151825 4.110975 2.662119 2.769337 4.716974 5.517618 5.994305 6.328747 7.222124 8.583614 1.774301 0.000000 2.451779 3.016306 3.758653 7.130564 2.865254 2.244210 3.219338 1.100895 3.079925 2.944339 4.338998 4.464182 4.216399 5.339425 5.233479 6.713296 7.820642 3.110222 2.687788 0.000000 2.435703 3.220543 3.004746 8.345486 3.585874 2.215276 4.144325 1.101316 3.843911 4.152002 4.712128 5.547246 5.032369 6.456363 6.237174 7.904818 9.007865 2.543411 2.497502 1.817574 0.000000 5.021270 6.118558 5.850653 6.110115 2.199085 2.769796 3.487030 3.591442 4.561014 1.105805 2.757391 4.093658 5.793178 5.433317 6.163337 6.329529 7.778218 3.707948 2.421050 3.392087 4.327304 0.000000 4.074429 4.828313 5.308628 5.693678 2.224147 2.828003 2.802508 2.934642 3.533492 1.105344 3.521924 3.485970 4.601436 4.575131 5.045867 5.619700 6.912192 3.888269 3.013358 2.307464 3.851279 1.792660 0.000000 5.074266 6.063711 6.057582 4.432712 2.212966 3.519629 2.747638 4.219002 3.980209 1.103852 2.810253 2.778109 4.924937 4.003422 4.936603 4.700390 6.140194 4.365179 3.691791 3.889749 5.204848 1.786614 1.780075 0.000000 5.144020 6.659552 5.260187 6.039281 2.193635 2.670506 3.503779 4.171144 4.653969 2.806108 1.106082 4.072141 5.910149 5.451430 6.244499 6.312794 7.789175 2.818562 2.483319 4.618753 4.799998 2.566369 3.812218 3.205680 0.000000 5.309426 6.731849 5.603590 4.305981 2.221364 3.487729 2.835904 4.800276 4.190130 2.771918 1.103306 2.778113 5.172559 4.081769 5.128004 4.697474 6.191098 3.696758 3.742787 5.066719 5.683224 3.057751 3.813650 2.589100 1.781451 0.000000 4.433764 6.021682 4.263623 5.355038 2.208812 2.788466 2.783951 4.166188 3.740163 3.514271 1.104661 3.300011 4.824789 4.473454 5.127743 5.409088 6.766153 2.459908 3.233158 4.795860 4.875565 3.794548 4.391837 3.810850 1.791019 1.787816 0.000000 5.087219 6.158525 5.774859 2.414190 2.757127 4.284132 2.189272 5.076834 3.403973 3.007807 2.814244 1.095483 3.903234 2.142902 3.420503 2.637303 4.153211 4.671537 4.888832 5.043764 6.144255 3.855993 3.629245 2.390266 3.762788 2.192698 3.269414 0.000000 2.827735 2.670927 3.628207 5.836681 4.810245 5.044580 3.469445 4.490959 2.166976 5.628713 5.849356 3.903220 1.095261 3.445321 2.187940 4.750601 5.081088 5.102101 6.122400 4.556443 5.195425 6.630502 5.344493 5.891089 6.790860 6.193532 5.683920 4.997681 0.000000 4.948044 5.068129 5.674522 4.068353 5.528132 6.376682 3.980621 6.249923 3.416779 6.129247 6.236474 3.449830 2.166182 2.193996 1.093960 2.814091 2.656845 6.513970 7.405110 6.174454 7.169998 7.219775 6.037986 5.925619 7.314952 6.133896 6.141362 4.326434 2.519326 0.000000 7.008974 7.407348 7.504075 3.159193 6.720121 7.868721 5.308069 8.118895 5.271685 7.264958 6.951071 4.234357 4.323370 2.908449 2.982294 2.180243 1.106104 7.936879 8.811811 8.096528 9.109684 8.287880 7.444446 6.755918 8.039975 6.501818 6.809282 4.631583 4.865341 2.449411 0.000000 7.017934 7.176444 7.872146 3.159310 6.706597 7.898395 5.310974 7.957155 5.273728 6.904967 7.224378 4.234985 4.315539 2.908459 2.972700 2.180330 1.106125 8.200171 8.791096 7.694251 8.982776 7.961943 6.878665 6.326177 8.273257 6.764199 7.332874 4.630192 4.842350 2.425927 1.782239 0.000000 8.099958 8.532639 8.768981 2.532375 7.205468 8.553465 5.963775 8.905040 6.246120 7.423590 7.357206 4.657336 5.495687 3.521108 4.092137 2.150322 1.100097 8.782293 9.372260 8.737655 9.965086 8.386972 7.635416 6.685923 8.374818 6.687172 7.426609 4.699406 6.180560 3.747924 1.797275 1.797186 0.000000 0.6678031 0.2962502 0.2279847 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= 205 205 205 205 205 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 9591 NPrTT= 47990 LenC2= 8728 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1126.83653990533 -1127.04310016264 -0.206560257317 -1127.25396823117 -0.210868068526 -1124.10197881972 3.151989411449 -1127.10841266905 -3.006433849329 -1127.39455921412 -0.286146545066 -1127.44512245522 -0.050563241100 -1127.46455365944 -0.019431204219 -1127.46655267711 -0.001999017673 -1127.46677258699 -0.000219909878 -1127.46678484481 -0.000012257821 -1127.46678876196 -0.000003917149 -1127.46655264745 0.000236114510 -1127.46655281478 -0.000000167337 -1127.46655286297 -0.000000048183 -1127.46655304783 -0.000000184865 -1127.46655307559 -0.000000027760 -1127.46655307653 -0.000000000938 -1127.46655307672 -0.000000000190 -1127.46655307669 0.000000000027 -1127.46655307674 -0.000000000054 -1127.46655308 21 1.124928061934e+03 -5.463942815145e+03 1.802400240800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284646. IVT= 154696 IEndB= 154696 NGot= 2818572288 MDV= 2572984503 LenX= 2572984503 LenY= 2572939962 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65947656e-01 -1.17203974e+00 -2.33014495e-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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042291748 -0.112024199 -0.021941628 -0.022926739 0.123900868 -0.145175380 -0.048214460 0.061078568 0.177204853 0.005648451 -0.031112650 -0.000729322 -0.002762134 -0.011894219 0.003354748 0.003874257 -0.000657442 0.002265502 0.005265176 -0.007558665 0.001854602 -0.026923036 -0.043727871 -0.012220559 0.037274969 -0.015401803 -0.001530869 0.000371969 0.001025425 -0.004916936 0.003873609 0.001840957 0.001788209 -0.010446892 -0.008430767 -0.000719007 -0.004479564 0.007057964 0.000281486 -0.004109883 -0.003392407 -0.000331114 -0.007980220 0.019973900 0.001124873 0.027943520 0.008932932 -0.000378388 -0.001141656 -0.005975024 -0.000055076 0.000278255 0.001767348 0.006332680 -0.000718787 -0.005076846 -0.001222691 0.001721974 0.001256638 -0.005632339 -0.003982242 0.005418338 0.002206505 -0.004613699 -0.004714227 0.000993641 -0.001616849 0.004210211 -0.004947591 0.005303924 -0.001041802 -0.000166969 -0.005542593 -0.002731781 -0.001318870 0.005464869 -0.001424856 -0.002057149 0.000537431 0.002186838 0.005361645 0.004606426 -0.003573207 0.001126247 -0.004875565 0.004268983 -0.001022821 0.005754164 0.001909152 0.000245085 -0.001043209 0.008669949 0.003635560 -0.001209093 0.008907778 -0.003341353 0.002375878 -0.003668082 -0.000067574 0.177204853 0.031350662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1127.54602147062 -1127.54603115944 -0.000009688813 -1127.54602617623 0.000004983202 -1127.54603212856 -0.000005952326 -1127.54603228257 -0.000000154011 -1127.54603231329 -0.000000030720 -1127.54603231623 -0.000000002941 -1127.54603231640 -0.000000000167 -1127.54603231645 -0.000000000047 -1127.54603231645 -0.000000000008 -1127.54603232 10 1.122906180088e+03 -5.375971554592e+03 1.760044020441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250284646. IVT= 154696 IEndB= 154696 NGot= 2818572288 MDV= 2572984503 LenX= 2572984503 LenY= 2572939962 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= 22155 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.286751 -18.770646 -18.758735 -18.755395 -10.008554 -9.968189 -9.960571 -9.958611 -9.955656 -9.945940 -9.942954 -9.942542 -9.935755 -9.932650 -9.913436 -9.909604 -9.905628 -7.879554 -5.899241 -5.897755 -5.896334 -0.965425 -0.961820 -0.867700 -0.825961 -0.784247 -0.740032 -0.729448 -0.702250 -0.686189 -0.642795 -0.640167 -0.607664 -0.592217 -0.560922 -0.539254 -0.496443 -0.481118 -0.466128 -0.452847 -0.441531 -0.425605 -0.420670 -0.416726 -0.413792 -0.408864 -0.397748 -0.389883 -0.379347 -0.376155 -0.370563 -0.368123 -0.358472 -0.353810 -0.345295 -0.342233 -0.329351 -0.317926 -0.316623 -0.307665 -0.266727 -0.255238 -0.243526 -0.233701 -0.229054 -0.225832 -0.219226 -0.117902 -0.073916 -0.070661 -0.040772 -0.019445 -0.009882 0.023273 0.059868 0.070761 0.074134 0.079020 0.087386 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7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 0.74103 1.22738 0.97795 1.00501 1.11787 0.67393 1.79784 1.79727 1.79674 0.20964 0.20901 0.20818 0.70547 0.70424 0.70678 0.52159 0.41792 0.31109 1.13288 0.85890 0.97875 1.01948 1.23038 0.95684 1.06952 0.51028 0.36457 0.42622 1.13288 0.85892 0.97721 1.02380 1.20426 1.22459 0.82585 0.50131 0.50767 0.29491 1.13255 0.85914 0.97757 0.86925 1.33327 1.08177 0.94574 0.43626 0.23036 0.35392 1.17438 0.81392 0.72218 0.53903 0.84852 0.84895 0.86684 0.05305 -0.00014 -0.03012 1.17427 0.81416 0.71855 0.66017 0.87167 0.87709 0.92210 0.09524 0.14098 0.18069 1.17441 0.81376 0.75294 0.42869 0.91982 0.89832 0.75598 -0.22955 -0.34415 0.21316 1.17437 0.81402 0.72584 0.76561 0.92191 0.79206 0.91687 0.24463 0.07783 0.18233 1.17444 0.81364 0.73820 0.72438 0.81187 0.93331 0.82078 0.03943 0.02783 0.24789 1.17427 0.81426 0.72456 0.71204 0.93052 0.90571 0.86533 0.23233 0.21584 0.13804 1.17426 0.81425 0.72438 0.72003 0.92571 0.88906 0.88949 0.20486 0.19349 0.17902 1.17435 0.81383 0.75088 0.60471 0.91696 0.96115 0.73842 0.10487 0.24564 0.21186 1.17436 0.81397 0.75424 0.55862 0.91651 0.95665 0.74715 -0.03029 0.15699 0.21138 1.17438 0.81383 0.75330 0.48097 0.90511 0.92227 0.77184 -0.06194 -0.27383 0.22849 1.17438 0.81395 0.75159 0.60003 0.93046 0.93312 0.74755 0.07785 0.08478 0.23935 1.17466 0.81380 0.79389 0.35149 0.92343 0.86821 0.65520 0.07218 0.05118 0.17519 1.17419 0.81426 0.72572 0.72260 0.90869 0.91095 0.92173 0.21353 0.19515 0.19993 0.50523 0.21495 0.50954 0.26274 0.50565 0.22253 0.50488 0.20095 0.51044 0.26995 0.51164 0.26768 0.51154 0.24941 0.51009 0.27347 0.51231 0.26184 0.50925 0.25420 0.50914 0.20432 0.50688 0.20333 0.51520 0.22759 0.50373 0.25347 0.50392 0.25536 0.50529 0.23016 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 S O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.871075 -0.547830 -0.551403 -0.219817 0.163374 -0.454922 0.616628 -0.615476 -0.331773 -0.712889 -0.714535 -0.522678 -0.259591 0.285579 -0.353072 0.120782 -0.786760 0.279813 0.227713 0.271824 0.294170 0.219618 0.220678 0.239054 0.216444 0.225849 0.236542 0.286538 0.289792 0.257211 0.242793 0.240721 0.264547 0.00000 5.72517117e-01 -1.23809501e+00 -7.52418218e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4552 -3.1469 -1.9125 3.9596 -111.6302 -115.1202 -115.7854 31.4387 6.9466 -1.1929 2.5484 -0.9416 -1.6068 31.4387 6.9466 -1.1929 66.7914 -45.6086 -25.6596 52.2980 -2.5549 -25.8867 41.2668 -20.5842 1.3334 2.6838 -4032.0259 -1846.4500 -469.0923 397.5657 146.8312 213.6118 -0.6407 106.4187 -43.3411 -1122.6372 -816.9076 -407.5306 -30.0027 14.3538 54.8943 0 -1127.5460323 7.489E-9 7.935E-5 1.8946557,-0.7000479,-1.1946078,23.3739266,5.1646381,-0.8869077 C01 [X(C13H16O3S1)] 0.5725171 -1.238095 -0.7524182 @ -0.000176537 0.000396393 0.000130750 0.000056509 -0.000103238 0.000001941 0.000028268 -0.000041164 -0.000014082 -0.000003876 0.000047885 -0.000004372 0.000018264 0.000052948 -0.000011839 0.000050567 0.000069437 -0.000074925 -0.000163070 0.000017555 -0.000027188 -0.000138790 -0.000263186 -0.000119024 0.000371937 -0.000128050 -0.000013466 -0.000018828 -0.000011275 0.000038993 -0.000040088 -0.000009090 -0.000015143 0.000110018 0.000029671 0.000015901 -0.000169431 0.000061379 -0.000004227 -0.000039124 0.000009577 -0.000001602 0.000124093 -0.000092885 -0.000011352 -0.000057455 -0.000042899 0.000025440 -0.000022658 0.000046399 -0.000006587 -0.000002924 -0.000005917 0.000016721 -0.000012027 -0.000001458 0.000037628 0.000025621 0.000049669 0.000026114 0.000020541 -0.000003308 0.000002429 -0.000000195 0.000013691 -0.000009770 0.000002575 -0.000009000 -0.000007004 -0.000020159 -0.000001605 -0.000005861 0.000007721 0.000006718 0.000007748 -0.000010236 0.000006345 0.000012410 0.000006768 -0.000005003 0.000003232 -0.000012720 -0.000000001 0.000003871 0.000038119 -0.000014115 -0.000000429 -0.000020552 0.000000845 0.000003167 0.000017152 -0.000039154 0.000001048 0.000020677 -0.000037538 -0.000001162 0.000009841 0.000000376 0.000000641 236.20229999999987 AuxInfo=1/0/N:17,10,11,15,13,6,8,12,16,14,7,9,5,4,2,3,1/E:(2,3)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:33SO1O1O1CCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s1s7;s5;s5;s7;s9;s12;s13s14;s4s14;s16;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000124918 EM64L-G09RevD.01 26-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C13H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.20229999999987 0 1 AuxInfo=1/0/N:17,10,11,15,13,6,8,12,16,14,7,9,5,4,2,3,1/E:(2,3)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:33SO1O1O1CCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s1s7;s5;s5;s7;s9;s12;s13s14;s4s14;s16;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28626.inp" -scrdir="/scratch/" chk=000124918-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 000124918 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 32 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000506 0.000099 0.046796 0.013528 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.114542e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1365.4752742206 210 484 210 67 67 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 33 33 33 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 0 236.20229999999987 AuxInfo=1/0/N:17,10,11,15,13,6,8,12,16,14,7,9,5,4,2,3,1/E:(2,3)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:33SO1O1O1CCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s1s7;s5;s5;s7;s9;s12;s13s14;s4s14;s16;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.636350 0.000000 1.638877 2.833596 0.000000 6.898901 7.690518 7.578044 0.000000 3.349125 4.712445 3.995995 5.141743 0.000000 2.753224 4.181907 3.184797 6.630052 1.561735 0.000000 2.904408 4.084556 3.714632 4.232483 1.550245 2.610127 0.000000 1.922129 2.957390 2.865004 7.259335 2.620497 1.529751 3.085163 0.000000 1.896337 2.857836 2.889290 5.019592 2.645337 3.041219 1.417180 2.898855 0.000000 4.328495 5.376678 5.299899 5.258427 1.560452 2.545886 2.517193 3.217973 3.603816 0.000000 4.533824 6.041400 4.722384 5.104980 1.557115 2.499064 2.541991 3.912978 3.750884 2.540795 0.000000 4.181185 5.172825 4.935227 2.814810 2.557370 3.916376 1.418093 4.472086 2.390659 3.096230 3.028884 0.000000 2.784308 3.124923 3.653529 4.848674 3.946687 4.447249 2.496323 4.163747 1.407719 4.759498 4.922138 2.809016 0.000000 4.678078 5.359924 5.438562 2.408955 3.886098 5.097964 2.489058 5.403638 2.785924 4.387163 4.379521 1.416160 2.439786 0.000000 4.118270 4.485942 4.901225 3.702914 4.434430 5.312376 2.886714 5.275443 2.424594 5.082401 5.176613 2.450900 1.405859 1.419999 0.000000 6.187646 6.823544 6.896292 1.265363 5.055589 6.413250 3.840035 6.833771 4.294397 5.349295 5.279045 2.507924 3.843482 1.509761 2.568516 0.000000 7.065400 7.458697 7.751768 2.428570 6.443107 7.707036 5.099014 7.966740 5.239945 6.761985 6.732446 3.891259 4.416666 2.611434 3.010848 1.522635 0.000000 2.786962 4.364177 2.604310 6.939321 2.203846 1.108391 2.983015 2.147569 3.241683 3.500592 2.624785 4.257759 4.575275 5.353107 5.483834 6.676971 7.920227 0.000000 3.743233 5.061203 4.101824 7.294734 2.172615 1.107152 3.530422 2.151825 4.110975 2.662119 2.769336 4.716975 5.517618 5.994305 6.328747 7.222124 8.583614 1.774301 0.000000 2.451779 3.016307 3.758653 7.130563 2.865253 2.244210 3.219338 1.100895 3.079925 2.944339 4.338998 4.464182 4.216398 5.339424 5.233479 6.713296 7.820643 3.110221 2.687788 0.000000 2.435703 3.220542 3.004746 8.345486 3.585874 2.215276 4.144325 1.101315 3.843911 4.152002 4.712128 5.547246 5.032369 6.456363 6.237174 7.904818 9.007865 2.543411 2.497503 1.817573 0.000000 5.021270 6.118558 5.850653 6.110115 2.199084 2.769796 3.487030 3.591442 4.561013 1.105805 2.757390 4.093658 5.793178 5.433316 6.163337 6.329529 7.778218 3.707948 2.421050 3.392086 4.327303 0.000000 4.074429 4.828313 5.308628 5.693678 2.224147 2.828004 2.802508 2.934642 3.533492 1.105344 3.521925 3.485970 4.601436 4.575131 5.045867 5.619700 6.912192 3.888269 3.013359 2.307463 3.851279 1.792660 0.000000 5.074266 6.063711 6.057583 4.432712 2.212967 3.519629 2.747637 4.219003 3.980209 1.103852 2.810253 2.778109 4.924937 4.003421 4.936603 4.700389 6.140194 4.365180 3.691792 3.889749 5.204848 1.786614 1.780075 0.000000 5.144020 6.659553 5.260188 6.039281 2.193634 2.670506 3.503778 4.171144 4.653968 2.806108 1.106082 4.072141 5.910149 5.451429 6.244498 6.312794 7.789175 2.818562 2.483319 4.618752 4.799999 2.566369 3.812218 3.205681 0.000000 5.309426 6.731849 5.603591 4.305982 2.221364 3.487728 2.835904 4.800275 4.190130 2.771918 1.103306 2.778113 5.172560 4.081770 5.128004 4.697474 6.191099 3.696759 3.742787 5.066719 5.683224 3.057750 3.813651 2.589100 1.781450 0.000000 4.433764 6.021682 4.263624 5.355037 2.208811 2.788465 2.783951 4.166188 3.740163 3.514272 1.104661 3.300011 4.824789 4.473454 5.127743 5.409088 6.766153 2.459908 3.233158 4.795860 4.875565 3.794547 4.391837 3.810850 1.791018 1.787816 0.000000 5.087219 6.158525 5.774860 2.414190 2.757127 4.284132 2.189272 5.076834 3.403972 3.007808 2.814244 1.095482 3.903234 2.142901 3.420502 2.637303 4.153210 4.671538 4.888832 5.043764 6.144255 3.855994 3.629245 2.390266 3.762788 2.192699 3.269414 0.000000 2.827734 2.670926 3.628208 5.836681 4.810245 5.044579 3.469446 4.490959 2.166976 5.628713 5.849356 3.903219 1.095260 3.445321 2.187940 4.750600 5.081089 5.102101 6.122399 4.556442 5.195424 6.630501 5.344492 5.891088 6.790859 6.193532 5.683920 4.997681 0.000000 4.948044 5.068129 5.674523 4.068353 5.528133 6.376681 3.980621 6.249923 3.416779 6.129247 6.236473 3.449830 2.166183 2.193996 1.093960 2.814090 2.656845 6.513970 7.405110 6.174453 7.169998 7.219774 6.037986 5.925618 7.314951 6.133896 6.141362 4.326433 2.519326 0.000000 7.008974 7.407347 7.504075 3.159193 6.720120 7.868719 5.308068 8.118894 5.271685 7.264958 6.951070 4.234356 4.323370 2.908448 2.982293 2.180242 1.106104 7.936879 8.811810 8.096527 9.109683 8.287879 7.444445 6.755917 8.039974 6.501818 6.809282 4.631582 4.865340 2.449410 0.000000 7.017933 7.176444 7.872146 3.159311 6.706597 7.898394 5.310974 7.957155 5.273728 6.904967 7.224378 4.234985 4.315538 2.908459 2.972700 2.180329 1.106126 8.200171 8.791096 7.694251 8.982776 7.961943 6.878665 6.326177 8.273257 6.764199 7.332874 4.630191 4.842349 2.425926 1.782239 0.000000 8.099958 8.532639 8.768982 2.532375 7.205468 8.553465 5.963775 8.905040 6.246120 7.423590 7.357206 4.657336 5.495688 3.521108 4.092137 2.150322 1.100097 8.782293 9.372260 8.737655 9.965086 8.386972 7.635416 6.685923 8.374818 6.687173 7.426609 4.699405 6.180560 3.747924 1.797275 1.797186 0.000000 C13H16O3S 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 0 236.20229999999987 AuxInfo=1/0/N:17,10,11,15,13,6,8,12,16,14,7,9,5,4,2,3,1/E:(2,3)(15,16)/CRV:4.3,5.3,8.3,9.3,10.3,11.3,12.3,14.1,15.1,16.1/rA:33SO1O1O1CCC3CC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;;s5;s5;s1s6;s1s7;s5;s5;s7;s9;s12;s13s14;s4s14;s16;s6;s6;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6678030 0.2962502 0.2279847 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= 9591 NPrTT= 47990 LenC2= 8728 LenP2D= 28340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 4.97D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 204 204 204 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1126.87734129093 -1127.01449559110 -0.137154300173 -1127.02654207475 -0.012046483649 -1125.63464764310 1.391894431644 -1127.33853013064 -1.703882487536 -1125.21154960858 2.126980522064 -1127.30126536937 -2.089715760796 -1127.47369532714 -0.172429957772 -1127.54192826147 -0.068232934329 -1127.54451374778 -0.002585486302 -1127.54578206910 -0.001268321329 -1127.54601471033 -0.000232641224 -1127.54604333009 -0.000028619758 -1127.54604739447 -0.000004064381 -1127.54599506522 0.000052329248 -1127.54599222622 0.000002839000 -1127.54599568865 -0.000003462434 -1127.54599545954 0.000000229117 -1127.54599574356 -0.000000284022 -1127.54599575582 -0.000000012265 -1127.54599575643 -0.000000000605 -1127.54599575646 -0.000000000030 -1127.54599575647 -0.000000000006 -1127.54599575651 -0.000000000042 -1127.54599576 24 1.122906524982e+03 -5.375972182920e+03 1.760044387961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283734. IVT= 153784 IEndB= 153784 NGot= 939524096 MDV= 693937223 LenX= 693937223 LenY= 693892682 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= 22155 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=250139744. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 9.58D-15 1.00D-09 XBig12= 4.35D+02 1.07D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 9.58D-15 1.00D-09 XBig12= 1.51D+02 2.86D+00. 99 vectors produced by pass 2 Test12= 9.58D-15 1.00D-09 XBig12= 3.49D-01 1.20D-01. 99 vectors produced by pass 3 Test12= 9.58D-15 1.00D-09 XBig12= 2.18D-04 1.82D-03. 69 vectors produced by pass 4 Test12= 9.58D-15 1.00D-09 XBig12= 2.98D-08 1.85D-05. 7 vectors produced by pass 5 Test12= 9.58D-15 1.00D-09 XBig12= 4.06D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 9.58D-15 1.00D-09 XBig12= 1.52D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 475 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.549 0.888 183.427 0.468 2.608 115.283 389.623 -29.484 395.030 13.203 19.494 248.449 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2417S 2017-08-26T19:40:31.000+02:00 -88.28675 -18.77064 -18.75873 -18.75539 -10.00855 -9.96818 -9.96057 -9.95860 -9.95565 -9.94594 -9.94294 -9.94254 -9.93575 -9.93265 -9.91343 -9.90960 -9.90562 -7.87955 -5.89923 -5.89775 -5.89633 -0.96542 -0.96182 -0.86769 -0.82595 -0.78425 -0.74003 -0.72945 -0.70225 -0.68619 -0.64279 -0.64017 -0.60766 -0.59222 -0.56092 -0.53925 -0.49644 -0.48111 -0.46613 -0.45284 -0.44153 -0.42560 -0.42067 -0.41673 -0.41379 -0.40886 -0.39774 -0.38988 -0.37935 -0.37615 -0.37056 -0.36812 -0.35847 -0.35380 -0.34529 -0.34223 -0.32935 -0.31793 -0.31662 -0.30766 -0.26673 -0.25524 -0.24352 -0.23370 -0.22905 -0.22583 -0.21922 -0.11790 -0.07392 -0.07066 -0.04077 -0.01944 -0.00988 0.02328 0.05987 0.07076 0.07414 0.07902 0.08739 0.09380 0.10093 0.10645 0.11791 0.12111 0.12540 0.13282 0.13498 0.14673 0.15386 0.15688 0.15806 0.16446 0.16663 0.17942 0.18585 0.18757 0.19987 0.20777 0.22136 0.23132 0.23477 0.24093 0.24454 0.25116 0.26052 0.26880 0.27403 0.28515 0.29139 0.30518 0.30932 0.31313 0.31841 0.32393 0.33797 0.34242 0.35988 0.36571 0.36950 0.37122 0.37746 0.38188 0.39507 0.40750 0.41805 0.42130 0.42602 0.44311 0.46011 0.46265 0.46901 0.48575 0.49535 0.51223 0.52605 0.53950 0.56533 0.57703 0.58122 0.59428 0.60451 0.60970 0.62534 0.64219 0.66461 0.68761 0.72359 0.73893 0.75499 0.75981 0.76590 0.79626 0.81157 0.82717 0.83123 0.85953 0.87191 0.88854 0.90542 0.92562 0.93784 0.94145 0.94635 0.98944 1.01650 1.02045 1.03158 1.04362 1.06281 1.08033 1.09272 1.10242 1.11215 1.13425 1.13797 1.15781 1.16820 1.17786 1.19663 1.21274 1.27090 1.29506 1.31699 1.35435 1.36581 1.42273 1.46755 1.51463 1.64828 5.09416 5.11207 5.17387 7.45720 22.29443 22.48831 22.51153 22.55108 22.57932 22.58406 22.61321 22.61656 22.63461 22.67924 22.69398 22.71747 22.77712 41.43058 41.44384 41.52267 191.71486 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 S O O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.870937 -0.547849 -0.551371 -0.219825 0.163378 -0.454953 0.616602 -0.615448 -0.331445 -0.712769 -0.714496 -0.522918 -0.259543 0.285475 -0.353011 0.120759 -0.786664 0.279814 0.227708 0.271824 0.294186 0.219592 0.220651 0.239035 0.216444 0.225822 0.236519 0.286549 0.289772 0.257222 0.242767 0.240700 0.264534 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 S O O O C C C C C C C C C C C C C 0.870937 -0.547849 -0.551371 -0.219825 0.163378 0.052568 0.616602 -0.049438 -0.331445 -0.033490 -0.035710 -0.236369 0.030229 0.285475 -0.095789 0.120759 -0.038663 0.00000 -6.80649135e-01 1.21758775e+00 -6.93449110e-01 2.24548831e+02 8.87768035e-01 1.83427226e+02 4.68284363e-01 2.60767354e+00 1.15283450e+02 -11.9721 -6.2239 -5.3513 -0.0014 0.0015 0.0023 41.6526 45.8776 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