Gaussian 09 GINC-KIMIK2028 CBGUSER 000283345 EM64L-G09RevD.01 30-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 224.19159999999988 0 1 AuxInfo=1/0/N:16,7,8,9,14,15,11,12,6,13,10,5,3,4,2,1/E:(2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:34SOO1O1CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s1;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14573.inp" -scrdir="/scratch/" chk=000283345.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 000283345 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 1 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 2 3 4 10 6 6 7 8 9 17 18 19 20 21 22 23 24 25 26 27 11 12 14 28 15 29 14 15 16 30 31 32 33 34 1.6867 1.4435 1.4435 1.7135 1.4449 1.5546 1.5396 1.5359 1.5359 1.1052 1.1052 1.0947 1.0957 1.0947 1.0943 1.0934 1.0985 1.0943 1.0934 1.0985 1.4005 1.4006 1.3941 1.0966 1.3941 1.0965 1.4065 1.4065 1.4913 1.0886 1.0886 1.0992 1.0992 1.102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 6 6 6 7 7 8 2 2 2 5 5 17 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 32 32 33 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 10 4 10 10 6 7 8 9 8 9 9 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 12 12 14 28 28 15 29 29 15 16 16 13 30 30 13 31 31 32 33 34 33 34 34 106.2448 106.2457 99.2148 119.6577 111.5524 111.5513 115.9974 107.4581 109.3887 109.3887 110.1594 110.1589 110.2354 106.3026 108.3967 108.4012 111.575 111.5741 110.4072 111.932 110.7653 111.9314 107.1044 107.747 107.1046 111.8674 111.6789 110.2584 107.7663 107.197 107.8756 111.8674 111.6787 110.2586 107.7663 107.1955 107.8772 120.0572 120.0576 119.8852 120.1869 120.0182 119.7935 120.1864 120.0184 119.7938 119.5579 120.2237 120.213 120.0912 119.8572 120.0515 120.0916 119.8589 120.0495 112.593 112.608 110.6311 106.8788 106.8893 106.8896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 10 2 2 3 3 4 4 1 1 1 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 2 2 2 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 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 6 6 6 11 12 11 12 11 12 5 17 18 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 34 64.2336 -64.2094 -179.9875 90.0524 -89.9924 -158.3072 21.648 -21.5886 158.3666 179.97 -59.9618 59.9005 179.9999 62.0151 -62.0103 60.4174 -57.5675 178.4071 -60.4181 -178.403 57.5716 -60.532 -179.9883 60.5556 58.5575 -60.8987 179.6452 -179.6213 60.9225 -58.5336 62.5668 -176.5454 -56.6238 -55.3381 65.5497 -174.5287 -177.114 -56.2262 63.6955 -62.5469 176.5654 56.6417 55.3576 -65.5301 174.5463 177.1338 56.2461 -63.6776 -179.8612 0.5746 0.1835 -179.3807 179.8608 -0.5755 -0.1838 179.3798 0.0489 -179.8633 179.6141 -0.2981 -0.0482 179.8635 -179.6128 0.2989 -0.2794 179.6326 -179.4283 0.4837 0.2791 -179.6325 179.4281 -0.4834 -150.6727 -29.7461 89.7958 30.1839 151.1106 -89.3475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8328 LenP2D= 26413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00251 0.00291 0.00295 0.00880 0.01089 0.01472 0.01514 0.01570 0.01877 0.02019 0.02072 0.02079 0.02111 0.02120 0.02130 0.02144 0.04587 0.04816 0.05117 0.05342 0.05373 0.05461 0.05494 0.05549 0.05552 0.05566 0.05983 0.07148 0.07323 0.09694 0.10833 0.12341 0.13263 0.13549 0.14207 0.14571 0.15114 0.15927 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.16044 0.16065 0.16160 0.16255 0.19630 0.19858 0.22000 0.22530 0.22982 0.24827 0.24992 0.25003 0.26243 0.27453 0.28691 0.28886 0.28918 0.29116 0.33113 0.33119 0.33394 0.33490 0.33770 0.33811 0.33856 0.33958 0.34067 0.34078 0.34182 0.34274 0.34306 0.34322 0.34422 0.34499 0.34944 0.34979 0.35539 0.39987 0.41246 0.41826 0.44682 0.44947 0.45825 0.47763 0.64410 0.98893 RFO step: Lambda=-1.55417887D-07. 1 2 3 0.00224180 0.00000222 0.00000000 0.00000130 0.00000024 0.00000024 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 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 3.52225 3.06521 3.06520 3.53427 2.80453 2.93282 2.93464 2.92913 2.92911 2.09393 2.09398 2.09091 2.08934 2.09090 2.09107 2.08970 2.08559 2.09108 2.08973 2.08563 2.65222 2.65227 2.66794 2.06821 2.66789 2.06821 2.68461 2.68468 2.86717 2.07081 2.07083 2.08561 2.08555 2.09239 1.89526 1.89498 1.68562 2.09608 1.92349 1.92324 1.96895 1.86022 1.92046 1.92043 1.91886 1.91898 1.92395 1.87214 1.90989 1.90971 1.92611 1.92618 1.91915 1.94524 1.91827 1.94536 1.88184 1.88892 1.88192 1.93900 1.92536 1.93326 1.88492 1.88546 1.89431 1.93909 1.92563 1.93315 1.88480 1.88551 1.89414 2.06142 2.06183 2.15979 2.05107 2.10560 2.12641 2.05100 2.10572 2.12637 2.07316 2.10497 2.10479 2.11564 2.08130 2.08624 2.11571 2.08128 2.08620 1.94772 1.94779 1.93223 1.88820 1.87217 1.87232 1.15318 -1.15338 -3.14152 1.57914 -1.58010 -2.73868 0.38527 -0.38585 2.73810 3.13853 -1.05496 1.04885 -3.14119 1.06271 -1.06207 1.06210 -1.01719 3.14122 -1.06117 -3.14046 1.01795 -1.05569 -3.14094 1.05682 1.02525 -1.06001 3.13775 -3.13665 1.06128 -1.02415 1.03057 3.12033 -1.06507 -1.01312 1.07664 -3.10876 -3.13144 -1.04168 1.05610 -1.03303 -3.12286 1.06266 1.01072 -1.07911 3.10641 3.12897 1.03914 -1.05853 3.12379 -0.00277 0.00091 -3.12565 -3.12382 0.00280 -0.00094 3.12567 0.00047 3.14047 3.12684 -0.01635 -0.00040 -3.14040 -3.12683 0.01636 -0.00173 3.14146 -3.11854 0.02465 0.00170 -3.14150 3.11851 -0.02469 -2.63625 -0.52124 1.56297 0.53058 2.64559 -1.55339 0.00014 -0.00013 -0.00013 0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00009 -0.00003 0.00002 0.00003 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00010 -0.00010 -0.00012 0.00002 -0.00015 0.00011 0.00005 0.00005 0.00005 0.00005 0.00007 0.00005 0.00007 0.00008 0.00009 0.00002 0.00008 0.00009 0.00001 0.00008 0.00008 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00003 0.00003 0.00005 0.00005 0.00004 0.00004 0.00003 0.00013 0.00013 0.00011 -0.00007 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-0.00014 -0.00006 0.00005 0.00013 -0.00003 0.00004 -0.00004 0.00003 0.00004 -0.00004 0.00005 -0.00003 -0.00003 0.00003 0.00000 -0.00004 0.00002 -0.00001 0.00054 -0.00011 -0.00011 -0.00025 -0.00013 0.00011 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00008 -0.00006 -0.00008 -0.00010 -0.00009 -0.00002 -0.00010 -0.00008 -0.00004 0.00000 0.00000 -0.00007 0.00003 -0.00008 0.00003 -0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00006 -0.00006 -0.00004 0.00004 -0.00003 -0.00035 -0.00001 0.00013 0.00014 0.00016 0.00015 0.00004 0.00010 -0.00007 -0.00008 -0.00012 -0.00002 -0.00017 0.00005 0.00007 0.00009 -0.00002 -0.00002 -0.00001 -0.00005 0.00001 0.00007 0.00000 -0.00003 0.00002 -0.00011 0.00000 0.00010 0.00001 -0.00004 -0.00004 -0.00008 0.00002 0.00009 0.00006 0.00006 0.00004 -0.00010 0.00007 -0.00005 -0.00002 0.00007 -0.00005 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00000 -0.00007 0.00001 0.00003 0.00003 0.00006 0.00007 0.00007 -0.00002 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-0.00005 -0.00009 0.00010 0.00005 0.00016 0.00024 0.00021 0.00002 0.00009 0.00006 3.52277 3.06500 3.06499 3.53390 2.80443 2.93278 2.93473 2.92917 2.92917 2.09395 2.09402 2.09091 2.08932 2.09088 2.09105 2.08971 2.08559 2.09106 2.08974 2.08560 2.65230 2.65236 2.66785 2.06823 2.66780 2.06823 2.68462 2.68469 2.86720 2.07083 2.07085 2.08559 2.08552 2.09238 1.89543 1.89508 1.68538 2.09600 1.92349 1.92326 1.96920 1.86027 1.92042 1.92048 1.91890 1.91900 1.92384 1.87210 1.90973 1.90985 1.92615 1.92628 1.91908 1.94524 1.91823 1.94531 1.88185 1.88898 1.88193 1.93893 1.92535 1.93319 1.88493 1.88559 1.89433 1.93901 1.92553 1.93312 1.88481 1.88562 1.89421 2.06155 2.06193 2.15956 2.05119 2.10547 2.12643 2.05112 2.10558 2.12639 2.07307 2.10502 2.10483 2.11568 2.08126 2.08625 2.11575 2.08123 2.08621 1.94766 1.94773 1.93214 1.88833 1.87222 1.87238 1.15327 -1.15340 -3.14148 1.57908 -1.58020 -2.73866 0.38525 -0.38592 2.73800 3.13815 -1.05540 1.04831 3.13954 1.06045 -1.06434 1.05960 -1.01950 3.13890 -1.06355 3.14054 1.01576 -1.05538 -3.14063 1.05717 1.02556 -1.05969 3.13810 -3.13644 1.06150 -1.02390 1.03159 3.12130 -1.06413 -1.01216 1.07755 -3.10788 -3.13046 -1.04074 1.05701 -1.03366 -3.12340 1.06210 1.01018 -1.07955 3.10595 3.12842 1.03868 -1.05900 3.12375 -0.00288 0.00091 -3.12573 -3.12377 0.00291 -0.00093 3.12576 0.00044 3.14041 3.12688 -0.01633 -0.00039 -3.14034 -3.12689 0.01635 -0.00167 3.14155 -3.11862 0.02460 0.00165 -3.14159 3.11860 -0.02463 -2.63609 -0.52100 1.56317 0.53060 2.64568 -1.55333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000022 0.008073 0.002242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.493533e-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 2 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 2 3 4 10 6 6 7 8 9 17 18 19 20 21 22 23 24 25 26 27 11 12 14 28 15 29 14 15 16 30 31 32 33 34 1.8639 1.622 1.622 1.8703 1.4841 1.552 1.5529 1.55 1.55 1.1081 1.1081 1.1065 1.1056 1.1065 1.1065 1.1058 1.1036 1.1066 1.1058 1.1037 1.4035 1.4035 1.4118 1.0944 1.4118 1.0944 1.4206 1.4207 1.5172 1.0958 1.0958 1.1037 1.1036 1.1072 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 6 6 6 7 7 8 2 2 2 5 5 17 5 5 5 19 19 20 5 5 5 22 22 23 5 5 5 25 25 26 1 1 11 10 10 14 10 10 15 14 14 15 11 11 13 12 12 13 13 13 13 32 32 33 1 1 1 1 1 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 3 4 10 4 10 10 6 7 8 9 8 9 9 5 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 11 12 12 14 28 28 15 29 29 15 16 16 13 30 30 13 31 31 32 33 34 33 34 34 108.5902 108.5743 96.5788 120.0963 110.2079 110.1936 112.8123 106.5826 110.0342 110.0324 109.9428 109.9496 110.2341 107.2655 109.4287 109.4184 110.3578 110.3621 109.9593 111.4539 109.9087 111.4608 107.8215 108.2273 107.826 111.0965 110.315 110.7674 107.9982 108.0288 108.5362 111.1016 110.3303 110.7611 107.9908 108.0317 108.526 118.1105 118.1341 123.7471 117.5175 120.6421 121.8345 117.5134 120.6486 121.8323 118.7834 120.6057 120.5955 121.2174 119.2499 119.5326 121.2212 119.2485 119.5302 111.5961 111.6001 110.7089 108.1858 107.2675 107.2763 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 10 2 2 3 3 4 4 1 1 1 7 7 7 8 8 8 9 9 9 6 6 6 8 8 8 9 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 1 1 12 12 1 1 11 11 10 10 28 28 10 10 29 29 15 15 16 16 14 14 16 16 14 14 14 15 15 1 1 1 1 1 1 1 1 1 2 2 2 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 5 5 5 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 6 6 6 11 12 11 12 11 12 5 17 18 2 17 18 2 17 18 2 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 14 28 14 28 15 29 15 29 13 30 13 30 13 31 13 31 11 30 11 30 12 31 12 31 32 33 34 32 33 66.0726 -66.0837 -179.9956 90.4783 -90.5329 -156.9147 22.0742 -22.1074 156.8815 179.8246 -60.4449 60.0948 180.0232 60.8886 -60.8522 60.854 -58.2806 179.9786 -60.8004 180.065 58.3242 -60.4864 -179.9627 60.551 58.7423 -60.734 179.7798 -179.7167 60.807 -58.6792 59.0476 178.7818 -61.0239 -58.0474 61.6869 -178.1188 -179.4183 -59.684 60.5103 -59.1882 -178.9265 60.8861 57.9097 -61.8286 177.984 179.2766 59.5383 -60.6491 178.9798 -0.1586 0.0522 -179.0863 -178.9815 0.1603 -0.0541 179.0877 0.027 179.9357 179.1545 -0.9368 -0.023 -179.9315 -179.154 0.9375 -0.0993 179.9922 -178.6792 1.4123 0.0973 -179.9945 178.6773 -1.4144 -151.0458 -29.8649 89.5515 30.4001 151.5811 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.19159999999988 AuxInfo=1/0/N:16,7,8,9,14,15,11,12,6,13,10,5,3,4,2,1/E:(2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:34SOO1O1CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s1;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.686673 0.000000 1.443515 2.508147 0.000000 1.443523 2.508167 2.495925 0.000000 3.989458 2.401105 4.456837 4.456300 0.000000 2.658746 1.444864 3.075971 3.075770 1.554560 0.000000 5.151728 3.744287 5.422621 5.422043 1.539573 2.494593 0.000000 4.425045 2.852967 4.652625 5.284939 1.535895 2.522084 2.521728 0.000000 4.424600 2.852975 5.285014 4.651471 1.535896 2.522084 2.521721 2.519878 0.000000 1.713498 2.589704 2.614779 2.614770 4.947069 3.958696 6.333850 5.066888 5.066449 0.000000 2.702145 3.384481 3.869239 2.986599 5.580865 4.728680 6.988954 5.864459 5.317706 1.400546 0.000000 2.702159 3.383868 2.986840 3.869409 5.580486 4.728279 6.988677 5.317710 5.863672 1.400557 2.424422 0.000000 4.516988 5.066070 5.223440 5.223413 7.147583 6.510012 8.656689 6.946022 6.945636 2.803493 2.426492 2.426502 0.000000 3.998241 4.569728 5.014440 4.367784 6.662043 5.970139 8.134085 6.754841 6.284717 2.422484 1.394068 2.799378 1.406507 0.000000 3.998236 4.569256 4.367948 5.014546 6.661708 5.969804 8.133829 6.284740 6.754107 2.422476 2.799367 1.394054 1.406529 2.430716 0.000000 6.008207 6.496028 6.674672 6.674698 8.470328 7.940238 9.998725 8.171268 8.170954 4.294709 3.792228 3.792144 1.491256 2.512714 2.512598 0.000000 2.867450 2.077712 2.726954 3.459220 2.213940 1.105157 2.768892 2.768235 3.498138 4.299894 5.297114 4.863673 6.922929 6.534816 6.187735 8.368665 0.000000 2.867007 2.077768 3.458790 2.726274 2.213928 1.105156 2.768838 3.498130 2.768253 4.299584 4.863764 5.296518 6.922716 6.187813 6.534305 8.368511 1.815075 0.000000 5.314069 4.072751 5.289189 5.690631 2.197205 2.753211 1.094718 2.778829 3.489638 6.608879 7.437057 7.142778 9.030333 8.610983 8.357455 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1.403523 2.475533 0.000000 4.666830 5.235171 5.439744 5.439080 7.417498 6.714883 8.921658 7.264044 7.262144 2.796708 2.467881 2.467938 0.000000 4.128600 4.724815 5.243536 4.540413 6.912293 6.159167 8.377407 7.045085 6.586863 2.407064 1.411812 2.836749 1.420635 0.000000 4.128796 4.725448 4.541228 5.243154 6.914786 6.159884 8.379799 6.592292 7.046231 2.407016 2.836663 1.411787 1.420671 2.445422 0.000000 6.183675 6.686766 6.905502 6.904815 8.771723 8.170764 10.300570 8.522048 8.520459 4.313750 3.856200 3.856146 1.517240 2.552452 2.552354 0.000000 2.984122 2.127048 2.963349 3.726991 2.198393 1.108059 2.730840 2.775317 3.509778 4.516027 5.472878 5.045925 7.126613 6.718970 6.380240 8.598187 0.000000 2.980781 2.126939 3.722163 2.959872 2.198470 1.108089 2.730602 3.509867 2.775708 4.514338 5.044342 5.471748 7.125836 6.379201 6.718148 8.597686 1.814910 0.000000 5.410519 4.109687 5.456938 5.898547 2.211973 2.743443 1.106464 2.794312 3.516648 6.823989 7.627352 7.333091 9.263380 8.822543 8.572492 10.670959 2.517346 3.096448 0.000000 6.246874 4.620261 6.654634 6.651143 2.191664 3.466088 1.105629 2.786599 2.787329 7.393578 7.968256 7.971811 9.569020 9.055356 9.058390 10.883272 3.749689 3.749859 1.787594 0.000000 5.409274 4.109916 5.898981 5.452879 2.212053 2.744090 1.106454 3.516624 2.794037 6.823141 7.329853 7.628961 9.262762 8.569801 8.823856 10.670438 3.097746 2.517779 1.792865 1.787636 0.000000 4.783027 3.305424 4.734167 5.889317 2.204938 2.791727 2.782481 1.106548 3.515109 5.642693 6.610892 5.736427 7.657782 7.552850 6.810195 8.942183 2.566136 3.811832 2.578150 3.128169 3.807189 0.000000 5.706673 3.918215 6.073405 6.637988 2.194449 3.507733 2.799991 1.105824 2.787304 6.309775 6.989845 6.522991 8.011025 7.810046 7.400277 9.179613 3.788732 4.362096 3.156908 2.589604 3.818116 1.789826 0.000000 4.252488 2.569385 4.681067 5.403243 2.198580 2.801592 3.509025 1.103648 2.800029 4.608828 5.371878 4.738263 6.274295 6.151898 5.614008 7.482428 3.136867 3.816912 3.805407 3.807595 4.376014 1.788413 1.793558 0.000000 4.779666 3.306422 5.887839 4.725555 2.204999 2.792901 2.781586 3.515142 1.106551 5.640783 5.731369 6.612379 7.656975 6.806356 7.554359 8.941805 3.812852 2.567877 3.806282 3.127580 2.576772 4.377312 3.803532 3.821205 0.000000 5.703365 3.917013 6.638770 6.065049 2.194647 3.507862 2.801529 2.786354 1.105838 6.306296 6.514692 6.990876 8.007461 7.392617 7.810427 9.176129 4.362209 3.789759 3.819606 2.591996 3.158289 3.803499 2.573129 3.147954 1.789756 0.000000 4.247063 2.567347 5.401375 4.670373 2.198508 2.800334 3.509032 2.801070 1.103669 4.604414 4.729519 5.372209 6.271365 5.606908 6.152233 7.480124 3.815711 3.135646 4.375882 3.808684 3.804645 3.821337 3.151285 2.605162 1.788466 1.793471 0.000000 2.929372 3.598832 4.416268 2.698695 5.707947 4.786242 7.003144 6.293019 5.340329 2.175634 1.094449 3.458213 3.468068 2.195694 3.930812 4.746372 5.466880 4.688494 7.505905 7.777389 6.966577 6.841972 7.127918 5.662868 5.269016 6.291033 4.549998 0.000000 2.930091 3.600530 2.699782 4.416613 5.713505 4.788095 7.008422 5.350436 6.297147 2.175728 3.458252 1.094447 3.468100 3.930898 2.195646 4.746237 4.690544 5.465871 6.972026 7.783847 7.509423 5.277562 6.303148 4.562820 6.845455 7.132396 5.666011 4.347167 0.000000 4.987223 5.514656 6.212517 5.135408 7.581056 6.898039 9.028301 7.809200 7.064256 3.403121 2.169316 3.932574 2.180311 1.095825 3.439330 2.756021 7.553634 7.011297 9.562434 9.666025 9.145311 8.406910 8.510398 6.935272 7.186027 7.822249 6.061251 2.524724 5.026702 0.000000 4.987557 5.515650 5.136422 6.212257 7.585119 6.899212 9.032276 7.071738 7.812437 3.403094 3.932500 2.169289 2.180328 3.439319 1.095837 2.755806 7.012285 7.553052 9.149337 9.671098 9.565088 7.191588 7.832621 6.070449 8.410130 8.513331 6.937984 5.026628 2.524645 4.346124 0.000000 6.678555 7.030922 7.252386 7.589460 8.998116 8.501899 10.534919 8.558612 8.818519 4.836037 4.615857 4.109906 2.180075 3.427703 2.718074 1.103658 8.867771 9.048316 10.861379 11.059716 11.007297 8.929319 9.154742 7.481405 9.356598 9.398961 7.784221 5.578474 4.833847 3.750966 2.513638 0.000000 6.678470 7.032819 7.590204 7.250075 9.000258 8.503739 10.536871 8.822545 8.559247 4.836095 4.108636 4.617104 2.180100 2.716141 3.429300 1.103626 9.050544 8.868906 11.009702 11.061920 10.862500 9.359373 9.405187 7.788853 8.930806 9.153583 7.481560 4.831969 5.580183 2.509950 3.753476 1.787830 0.000000 6.637123 7.386633 7.256493 7.257609 9.588978 8.859544 11.092396 9.395273 9.394229 4.805835 4.344925 4.342018 2.171668 3.078263 3.074212 1.107245 9.229403 9.229244 11.418461 11.737013 11.418301 9.755913 10.112142 8.379678 9.756503 10.109279 8.377837 5.189994 5.185665 3.187874 3.180877 1.780316 1.780390 0.000000 0.7985274 0.2279832 0.2088631 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 46142 LenC2= 8207 LenP2D= 25800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.66D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 195 195 195 195 195 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1089.93819901516 -1089.98643818143 -0.048239166271 -1090.41792292730 -0.431484745874 -1090.38063837548 0.037284551827 -1090.56787357002 -0.187235194546 -1090.59441743784 -0.026543867821 -1090.59672629230 -0.002308854453 -1090.59708027554 -0.000353983242 -1090.59708966505 -0.000009389517 -1090.59687513003 0.000214535025 -1090.59687570357 -0.000000573537 -1090.59687561904 0.000000084522 -1090.59687580438 -0.000000185337 -1090.59687582168 -0.000000017294 -1090.59687582330 -0.000000001625 -1090.59687582348 -0.000000000181 -1090.59687582349 -0.000000000013 -1090.59687582 17 1.087994248324e+03 -5.149320014578e+03 1.676283410699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.13857602e+00 1.63214986e+00 9.61288453e-03 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 16 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022773083 0.102505838 0.000632512 0.011562414 0.054521733 0.000357834 0.020107070 -0.095163789 0.163341117 0.020443538 -0.093010016 -0.164519156 0.001573584 -0.006945267 -0.000028310 0.015912242 0.001179896 0.000031493 0.000944600 0.000147088 -0.000000313 -0.006799190 0.000546539 0.001286625 -0.006790620 0.000561434 -0.001291480 -0.053733169 0.032443780 0.000152988 0.010195994 -0.005274949 -0.015325720 0.010155869 -0.005459196 0.015289286 -0.003978476 0.004681296 0.000006000 -0.001080729 -0.000151558 0.000069638 -0.001069468 -0.000162003 -0.000081555 -0.011924771 0.007456403 0.000031279 0.004276757 -0.000962402 0.000936420 0.004265949 -0.000967133 -0.000945806 0.001017587 -0.004314475 0.006559286 0.002462198 0.006327354 0.000047419 0.001033304 -0.004225231 -0.006614171 0.003058596 -0.004731134 0.006000022 0.004812231 0.006371900 -0.001344909 -0.003673472 0.001092204 -0.000273445 0.003070523 -0.004649814 -0.006061078 0.004817113 0.006364987 0.001423361 -0.003679215 0.001079067 0.000289847 0.000981438 -0.000839090 0.001192177 0.000977591 -0.000825113 -0.001194858 -0.001822053 0.001516299 -0.003591366 -0.001826676 0.001472773 0.003613304 0.000406876 0.000688170 0.003514576 0.000415910 0.000704815 -0.003509628 -0.003340461 -0.001980405 0.000006609 0.164519156 0.030084017 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1090.67264737799 -1090.67265599526 -0.000008617273 -1090.67265368346 0.000002311799 -1090.67265632845 -0.000002644987 -1090.67265646253 -0.000000134079 -1090.67265646965 -0.000000007123 -1090.67265647094 -0.000000001290 -1090.67265647170 -0.000000000764 -1090.67265647171 -0.000000000005 -1090.67265647170 0.000000000010 -1090.67265647 10 1.086112675884e+03 -5.044662061377e+03 1.625545031877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 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= 20910 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.307004 -18.795278 -18.775363 -18.775357 -9.967284 -9.947035 -9.944677 -9.941949 -9.941922 -9.933260 -9.933242 -9.920777 -9.912298 -9.886124 -9.877385 -9.877361 -7.897763 -5.917427 -5.916210 -5.914981 -0.991209 -0.911150 -0.889153 -0.815053 -0.745480 -0.736960 -0.707951 -0.673309 -0.625294 -0.616688 -0.611621 -0.590001 -0.581514 -0.544303 -0.494649 -0.478166 -0.459760 -0.448968 -0.434811 -0.418937 -0.414891 -0.406533 -0.402757 -0.400863 -0.394777 -0.378584 -0.367707 -0.361893 -0.349698 -0.345307 -0.341018 -0.328872 -0.327530 -0.325448 -0.315000 -0.295512 -0.284781 -0.282293 -0.259550 -0.258719 -0.256051 -0.253175 -0.248926 -0.246389 -0.230438 -0.111969 -0.081677 -0.066805 -0.030690 0.002405 0.017102 0.069718 0.071395 0.079163 0.086374 0.095624 0.117013 0.118435 0.119104 0.128714 0.132892 0.139385 0.139865 0.144657 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0.74721 1.02291 -0.00091 0.11195 -0.01497 0.07486 1.79942 -0.40398 -0.11358 0.00101 0.00340 -0.00213 0.11431 -0.00118 -0.40969 0.51287 0.07197 0.24901 -0.00153 0.00758 0.00024 -0.00050 0.04010 0.07986 -0.03650 -0.03991 0.00015 0.02909 -0.03681 -0.07914 0.01298 0.05664 0.00006 -0.08861 0.00745 -0.07319 -0.00219 0.00011 -0.00049 -0.00008 0.01171 -0.00781 -0.00023 -0.00112 -0.00609 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 H 1S 2S 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 34 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 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 H 1S|2S|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|34 H 1S|2S 0.74108 1.22730 0.97849 1.00430 1.16125 0.55142 1.79740 1.79590 1.79630 0.20993 0.20944 0.20777 0.69328 0.68056 0.70586 0.56150 0.44094 0.25483 1.13270 0.85904 0.96335 0.97101 0.96520 1.00059 1.34059 0.26978 0.41354 0.51363 1.13288 0.85887 0.98248 1.01506 1.21351 1.12987 0.91342 0.49461 0.43704 0.33514 1.13288 0.85887 0.98247 1.01506 1.21335 1.13539 0.90809 0.49454 0.43994 0.33232 1.17442 0.81406 0.73011 0.47030 0.84577 0.83953 0.86658 -0.01497 0.00798 0.01260 1.17446 0.81407 0.74660 0.63438 0.67978 0.91908 0.97262 -0.01365 0.11655 0.21437 1.17427 0.81427 0.72413 0.70736 0.86204 0.91667 0.92017 0.13996 0.22510 0.22435 1.17426 0.81429 0.72478 0.69888 0.92913 0.89938 0.87410 0.23325 0.19327 0.15568 1.17426 0.81429 0.72476 0.69895 0.92916 0.89883 0.87463 0.23337 0.19250 0.15643 1.17443 0.81391 0.75170 0.57834 0.79032 0.83408 0.95432 0.02576 0.15729 -0.04338 1.17439 0.81405 0.75670 0.54010 0.87857 0.79302 0.94041 0.06984 0.15328 0.11965 1.17439 0.81405 0.75668 0.54016 0.87836 0.79365 0.93999 0.06903 0.15525 0.11878 1.17447 0.81405 0.76367 0.38604 0.86441 0.77735 0.91590 -0.03289 0.11061 -0.22577 1.17440 0.81406 0.75382 0.54988 0.87279 0.80259 0.93384 0.11680 0.20393 0.13778 1.17440 0.81406 0.75380 0.54992 0.87288 0.80233 0.93404 0.11695 0.20220 0.13840 1.17419 0.81433 0.72351 0.73361 0.88339 0.91208 0.94002 0.16022 0.20646 0.24976 0.51318 0.26287 0.51315 0.26286 0.51047 0.27586 0.50967 0.27095 0.51047 0.27581 0.51087 0.28333 0.51080 0.28363 0.50915 0.25190 0.51086 0.28331 0.51079 0.28363 0.50913 0.25186 0.50710 0.20933 0.50711 0.20934 0.51410 0.24022 0.51409 0.24026 0.50915 0.25965 0.50920 0.25968 0.50519 0.24969 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 S O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.982450 -0.429423 -0.512876 -0.512897 0.253629 -0.258260 -0.708328 -0.697036 -0.697184 -0.036773 -0.240000 -0.240342 0.452151 -0.359893 -0.358989 -0.797561 0.223951 0.223991 0.213669 0.219378 0.213714 0.205802 0.205569 0.238951 0.205826 0.205578 0.239004 0.283569 0.283551 0.245676 0.245651 0.231205 0.231129 0.245120 0.00000 -1.05437967e+00 1.73406985e+00 1.14348734e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6800 4.4076 0.0291 5.1585 -78.7381 -117.7345 -103.4714 -3.6867 -0.0064 -0.1132 21.2433 -17.7531 -3.4901 -3.6867 -0.0064 -0.1132 -82.4701 61.2178 0.6402 -17.5095 35.0661 0.3596 -33.1114 22.6130 0.1551 0.1340 -5255.7887 -1278.7645 -660.4717 -107.3387 -2.7650 29.8706 -1.0117 -2.1685 -2.6695 -1105.9600 -1006.4226 -357.0488 -0.7919 -0.2203 -17.1410 0 -1090.6726565 3.641E-9 3.926E-5 15.793842,-13.1990236,-2.5948185,-2.7409945,-0.0047439,-0.084192 C01 [X(C12H18O3S1)] -1.0543797 1.7340699 0.0114349 @ -0.000068694 -0.000256741 0.000005647 0.000118122 0.000102041 0.000029531 -0.000012396 0.000049288 -0.000123513 -0.000005799 0.000049737 0.000116492 -0.000027954 -0.000029916 -0.000005472 -0.000001306 0.000057375 -0.000022384 0.000042623 -0.000018480 0.000008268 -0.000013882 0.000013764 0.000027984 -0.000018902 0.000029917 -0.000041018 0.000055268 0.000016726 -0.000001438 -0.000049031 0.000021051 0.000006247 -0.000050069 0.000019034 -0.000008327 -0.000003931 -0.000016050 -0.000001134 0.000021304 -0.000007765 0.000004251 0.000020050 -0.000013066 -0.000004400 -0.000028366 0.000027483 -0.000000641 -0.000013286 -0.000003978 0.000002882 -0.000003606 -0.000007537 -0.000004761 0.000000298 0.000009341 -0.000008286 -0.000010891 -0.000005180 0.000003121 -0.000004765 0.000014977 0.000008971 0.000005827 0.000007505 -0.000019459 -0.000010540 -0.000004225 -0.000001799 -0.000002052 -0.000001631 -0.000008117 0.000001777 0.000006992 0.000021265 0.000001098 -0.000008567 0.000011003 0.000011175 -0.000007745 0.000006454 0.000007979 -0.000000680 -0.000001853 0.000007901 -0.000002671 0.000000204 0.000002978 -0.000003260 -0.000001847 0.000002529 -0.000005378 0.000001325 0.000006523 -0.000012339 -0.000005403 0.000006031 -0.000013260 0.000005245 0.000013987 -0.000006763 0.000000963 224.19159999999988 AuxInfo=1/0/N:16,7,8,9,14,15,11,12,6,13,10,5,3,4,2,1/E:(2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:34SOO1O1CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s1;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000283345 EM64L-G09RevD.01 30-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H18O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.19159999999988 0 1 AuxInfo=1/0/N:16,7,8,9,14,15,11,12,6,13,10,5,3,4,2,1/E:(2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:34SOO1O1CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s1;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15145.inp" -scrdir="/scratch/" chk=000283345-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 000283345 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 32 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000256 0.000041 0.010876 0.003098 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.021622e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1242.3317186211 204 468 204 65 65 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 34 34 34 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 0 224.19159999999988 AuxInfo=1/0/N:16,7,8,9,14,15,11,12,6,13,10,5,3,4,2,1/E:(2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:34SOO1O1CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s1;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.863897 0.000000 1.622039 2.834213 0.000000 1.622034 2.833930 2.810810 0.000000 4.166034 2.445076 4.754043 4.751056 0.000000 2.796717 1.484093 3.356986 3.356760 1.551980 0.000000 5.285167 3.791415 5.656026 5.653255 1.552945 2.489170 0.000000 4.646739 2.913196 4.969355 5.639399 1.550027 2.541546 2.540917 0.000000 4.643407 2.912579 5.639237 4.961191 1.550018 2.541511 2.541016 2.543035 0.000000 1.870257 2.787604 2.867868 2.867616 5.204513 4.177103 6.577255 5.357508 5.354893 0.000000 2.818015 3.540450 4.108044 3.148826 5.813925 4.909696 7.208379 6.135630 5.596680 1.403493 0.000000 2.818378 3.541386 3.149584 4.107976 5.816995 4.910677 7.211259 5.603200 6.137050 1.403523 2.475533 0.000000 4.666830 5.235170 5.439744 5.439081 7.417498 6.714883 8.921658 7.264043 7.262144 2.796708 2.467882 2.467938 0.000000 4.128601 4.724816 5.243536 4.540413 6.912293 6.159168 8.377407 7.045086 6.586864 2.407065 1.411812 2.836749 1.420635 0.000000 4.128796 4.725447 4.541228 5.243154 6.914785 6.159884 8.379799 6.592292 7.046231 2.407016 2.836662 1.411787 1.420671 2.445421 0.000000 6.183675 6.686766 6.905502 6.904815 8.771724 8.170765 10.300571 8.522048 8.520459 4.313750 3.856200 3.856146 1.517240 2.552451 2.552353 0.000000 2.984121 2.127047 2.963349 3.726990 2.198393 1.108059 2.730841 2.775317 3.509777 4.516026 5.472878 5.045924 7.126612 6.718970 6.380240 8.598186 0.000000 2.980780 2.126939 3.722163 2.959871 2.198469 1.108088 2.730602 3.509866 2.775708 4.514338 5.044341 5.471747 7.125835 6.379201 6.718147 8.597685 1.814910 0.000000 5.410518 4.109687 5.456938 5.898546 2.211973 2.743442 1.106463 2.794312 3.516647 6.823988 7.627351 7.333091 9.263379 8.822543 8.572492 10.670959 2.517346 3.096448 0.000000 6.246874 4.620262 6.654635 6.651143 2.191664 3.466089 1.105630 2.786599 2.787329 7.393578 7.968257 7.971811 9.569020 9.055357 9.058390 10.883272 3.749690 3.749859 1.787594 0.000000 5.409273 4.109916 5.898981 5.452878 2.212052 2.744089 1.106454 3.516623 2.794036 6.823140 7.329853 7.628960 9.262761 8.569801 8.823855 10.670438 3.097745 2.517779 1.792864 1.787637 0.000000 4.783027 3.305424 4.734168 5.889317 2.204938 2.791727 2.782481 1.106547 3.515109 5.642693 6.610892 5.736427 7.657782 7.552850 6.810195 8.942183 2.566137 3.811832 2.578149 3.128169 3.807188 0.000000 5.706672 3.918214 6.073404 6.637987 2.194448 3.507732 2.799991 1.105824 2.787304 6.309774 6.989844 6.522990 8.011024 7.810046 7.400276 9.179613 3.788732 4.362095 3.156907 2.589604 3.818115 1.789826 0.000000 4.252487 2.569385 4.681067 5.403243 2.198580 2.801593 3.509026 1.103648 2.800029 4.608828 5.371878 4.738263 6.274295 6.151898 5.614008 7.482428 3.136867 3.816912 3.805407 3.807596 4.376014 1.788413 1.793558 0.000000 4.779666 3.306423 5.887839 4.725555 2.204999 2.792901 2.781586 3.515142 1.106551 5.640783 5.731369 6.612379 7.656975 6.806356 7.554359 8.941805 3.812852 2.567877 3.806281 3.127581 2.576772 4.377312 3.803531 3.821205 0.000000 5.703364 3.917013 6.638770 6.065049 2.194646 3.507862 2.801528 2.786353 1.105837 6.306295 6.514692 6.990875 8.007460 7.392618 7.810427 9.176129 4.362209 3.789759 3.819605 2.591996 3.158288 3.803498 2.573128 3.147954 1.789756 0.000000 4.247063 2.567347 5.401375 4.670374 2.198508 2.800334 3.509032 2.801070 1.103669 4.604414 4.729519 5.372209 6.271365 5.606908 6.152233 7.480124 3.815711 3.135646 4.375881 3.808684 3.804645 3.821336 3.151284 2.605161 1.788466 1.793471 0.000000 2.929371 3.598832 4.416268 2.698696 5.707947 4.786242 7.003144 6.293018 5.340329 2.175634 1.094449 3.458213 3.468069 2.195695 3.930812 4.746372 5.466879 4.688493 7.505904 7.777389 6.966576 6.841972 7.127917 5.662867 5.269016 6.291033 4.549998 0.000000 2.930091 3.600529 2.699782 4.416614 5.713505 4.788096 7.008422 5.350435 6.297147 2.175729 3.458253 1.094447 3.468099 3.930899 2.195647 4.746236 4.690543 5.465870 6.972026 7.783847 7.509422 5.277562 6.303147 4.562820 6.845455 7.132395 5.666010 4.347167 0.000000 4.987223 5.514656 6.212517 5.135409 7.581056 6.898039 9.028301 7.809199 7.064256 3.403121 2.169316 3.932574 2.180312 1.095825 3.439330 2.756021 7.553633 7.011296 9.562434 9.666025 9.145311 8.406911 8.510398 6.935272 7.186027 7.822249 6.061251 2.524724 5.026702 0.000000 4.987557 5.515650 5.136421 6.212257 7.585120 6.899213 9.032276 7.071739 7.812437 3.403095 3.932500 2.169289 2.180327 3.439318 1.095838 2.755805 7.012285 7.553052 9.149337 9.671099 9.565088 7.191588 7.832621 6.070449 8.410131 8.513331 6.937984 5.026627 2.524645 4.346124 0.000000 6.678555 7.030922 7.252386 7.589460 8.998116 8.501899 10.534919 8.558612 8.818520 4.836038 4.615857 4.109906 2.180074 3.427703 2.718074 1.103657 8.867771 9.048315 10.861379 11.059717 11.007296 8.929319 9.154742 7.481404 9.356598 9.398961 7.784221 5.578474 4.833847 3.750966 2.513638 0.000000 6.678469 7.032819 7.590204 7.250075 9.000258 8.503739 10.536871 8.822545 8.559248 4.836096 4.108636 4.617104 2.180099 2.716140 3.429300 1.103626 9.050543 8.868906 11.009702 11.061920 10.862499 9.359373 9.405186 7.788853 8.930806 9.153583 7.481560 4.831969 5.580183 2.509950 3.753475 1.787830 0.000000 6.637123 7.386633 7.256493 7.257609 9.588978 8.859544 11.092396 9.395273 9.394229 4.805835 4.344925 4.342019 2.171668 3.078262 3.074212 1.107245 9.229403 9.229244 11.418461 11.737014 11.418301 9.755913 10.112142 8.379677 9.756502 10.109279 8.377837 5.189994 5.185665 3.187873 3.180877 1.780315 1.780390 0.000000 C12H18O3S 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 0 224.19159999999988 AuxInfo=1/0/N:16,7,8,9,14,15,11,12,6,13,10,5,3,4,2,1/E:(2,3,4)(5,6)(7,8)(13,14)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,13.1,14.1/rA:34SOO1O1CCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s2s5;s5;s5;s5;s1;s10;s10;;s11s13;s12s13;s13;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s12;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7985275 0.2279832 0.2088631 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= 9316 NPrTT= 46142 LenC2= 8207 LenP2D= 25801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.66D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 192 194 195 195 195 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1089.97105448768 -1089.70456574448 0.266488743194 -1089.96635487361 -0.261789129125 -1089.49807012318 0.468284750429 -1090.65976198012 -1.161691856942 -1090.65970544499 0.000056535132 -1090.67111806155 -0.011412616563 -1090.67245805382 -0.001339992270 -1090.67247719513 -0.000019141306 -1090.67254759424 -0.000070399108 -1090.67255246118 -0.000004866945 -1090.67265831534 -0.000105854157 -1090.67265830190 0.000000013441 -1090.67265839580 -0.000000093901 -1090.67265880290 -0.000000407101 -1090.67265893420 -0.000000131304 -1090.67265893674 -0.000000002541 -1090.67265893686 -0.000000000120 -1090.67265893687 -0.000000000010 -1090.67265893693 -0.000000000054 -1090.67265893690 0.000000000027 -1090.67265894 21 1.086112665861e+03 -5.044662088247e+03 1.625545044828e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 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= 20910 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942024. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.04D-15 1.00D-09 XBig12= 3.34D+02 9.41D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.04D-15 1.00D-09 XBig12= 2.86D+02 5.32D+00. 102 vectors produced by pass 2 Test12= 9.04D-15 1.00D-09 XBig12= 9.51D-01 2.77D-01. 102 vectors produced by pass 3 Test12= 9.04D-15 1.00D-09 XBig12= 3.19D-04 1.92D-03. 63 vectors produced by pass 4 Test12= 9.04D-15 1.00D-09 XBig12= 2.54D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 9.04D-15 1.00D-09 XBig12= 3.96D-12 2.03D-07. 2 vectors produced by pass 6 Test12= 9.04D-15 1.00D-09 XBig12= 1.00D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 481 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.316 21.364 137.291 0.052 -0.076 153.213 327.664 40.921 273.855 0.167 -0.277 363.165 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1959.200S 2018-03-30T08:18:38.000+02:00 -88.30700 -18.79528 -18.77536 -18.77536 -9.96729 -9.94704 -9.94468 -9.94195 -9.94192 -9.93326 -9.93324 -9.92078 -9.91230 -9.88612 -9.87739 -9.87736 -7.89776 -5.91743 -5.91621 -5.91498 -0.99121 -0.91115 -0.88915 -0.81505 -0.74548 -0.73696 -0.70795 -0.67331 -0.62529 -0.61669 -0.61162 -0.59000 -0.58151 -0.54430 -0.49465 -0.47817 -0.45976 -0.44897 -0.43481 -0.41894 -0.41489 -0.40653 -0.40276 -0.40086 -0.39478 -0.37858 -0.36771 -0.36189 -0.34970 -0.34531 -0.34102 -0.32887 -0.32753 -0.32545 -0.31500 -0.29551 -0.28478 -0.28229 -0.25955 -0.25872 -0.25605 -0.25317 -0.24893 -0.24639 -0.23044 -0.11197 -0.08168 -0.06681 -0.03069 0.00241 0.01710 0.06972 0.07139 0.07916 0.08637 0.09562 0.11701 0.11843 0.11910 0.12871 0.13289 0.13939 0.13987 0.14466 0.15561 0.15848 0.16161 0.16277 0.16696 0.16787 0.18202 0.18261 0.19381 0.19893 0.19973 0.21916 0.22945 0.23486 0.24108 0.24890 0.26463 0.26642 0.27645 0.28715 0.29213 0.29726 0.30587 0.30980 0.32389 0.32497 0.33184 0.34456 0.34742 0.35660 0.35940 0.36776 0.37513 0.37950 0.38303 0.38687 0.38882 0.39497 0.40324 0.41338 0.41411 0.41415 0.43231 0.47599 0.47960 0.48221 0.51138 0.51570 0.51847 0.54679 0.58557 0.59813 0.60370 0.60517 0.64075 0.65936 0.69149 0.69881 0.70739 0.71480 0.74769 0.77938 0.78689 0.79837 0.81047 0.84836 0.86306 0.87105 0.87484 0.92125 0.94867 0.95248 0.95618 0.96395 0.97438 0.97561 1.00726 1.01982 1.04543 1.06275 1.06589 1.07242 1.10036 1.10941 1.12687 1.14986 1.15834 1.16408 1.17656 1.20174 1.24945 1.25717 1.26520 1.28115 1.29886 1.31959 1.41247 1.42965 1.47630 1.69816 5.05066 5.10971 5.17426 7.34671 22.26821 22.47658 22.50198 22.54573 22.58865 22.60598 22.63064 22.64036 22.64194 22.67038 22.67253 22.75279 41.41829 41.41843 41.49844 191.58641 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 S O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.982447 -0.429425 -0.512875 -0.512896 0.253615 -0.258249 -0.708325 -0.697027 -0.697175 -0.036784 -0.239998 -0.240335 0.452148 -0.359895 -0.358986 -0.797561 0.223951 0.223989 0.213669 0.219376 0.213714 0.205800 0.205569 0.238951 0.205823 0.205576 0.239002 0.283569 0.283549 0.245676 0.245649 0.231204 0.231130 0.245121 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 S O O O C C C C C C C C C C C C 0.982447 -0.429425 -0.512875 -0.512896 0.253615 0.189691 -0.061567 -0.046707 -0.046773 -0.036784 0.043571 0.043214 0.452148 -0.114218 -0.113337 -0.090106 0.00000 -1.06439877e+00 -1.72795999e+00 -2.72837005e-03 2.22316182e+02 2.13642657e+01 1.37290575e+02 5.24169011e-02 -7.64888257e-02 1.53213273e+02 -25.2648 -14.9119 -0.0014 -0.0011 -0.0011 6.3497 8.1694 23.2446 33.6865 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.1845 23.0322 33.6660 34.4346 47.3083 95.5686 101.3159 126.9413 157.2828 162.8893 164.9834 226.6461 228.9469 234.1184 245.2505 291.8175 313.4762 319.2033 320.0324 372.2614 385.5879 394.3973 404.8403 407.4461 437.2098 474.6537 505.6908 584.1786 600.1826 621.6653 704.5962 743.6269 778.9058 825.4795 833.6451 848.7999 905.7526 916.3758 919.6232 933.6224 938.7415 946.7122 955.0393 963.4910 983.3010 991.6904 994.6433 1025.1618 1049.6666 1051.7120 1055.8558 1119.3641 1175.6518 1184.8974 1218.8312 1221.3646 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