Gaussian 09 GINC-KIMIK2024 CBGUSER 000269582 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.24049999999977 0 1 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6627.inp" -scrdir="/scratch/" chk=000269582.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 000269582 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 3 4 7 11 9 32 13 33 22 34 35 9 12 9 10 14 13 15 16 17 13 23 18 24 19 25 20 26 21 27 19 28 29 22 30 22 31 1.4617 1.453 1.7529 1.7198 1.3718 0.9943 1.3794 0.99 1.3987 1.0068 1.0066 1.3745 1.417 1.4423 1.4162 1.4275 1.4394 1.4285 1.4009 1.4018 1.3795 1.0999 1.373 1.0916 1.3732 1.091 1.3901 1.0983 1.3893 1.0978 1.4253 1.0896 1.0905 1.4164 1.0848 1.4171 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 7 9 13 22 22 34 1 1 9 9 9 10 2 2 7 8 8 13 1 1 16 7 7 13 5 5 10 8 8 18 10 10 19 11 11 20 11 11 21 14 14 19 15 15 18 16 16 22 17 17 22 6 6 20 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 11 7 11 11 32 33 34 35 35 9 12 12 10 14 14 7 8 8 13 15 15 16 17 17 13 23 23 10 12 12 18 24 24 19 25 25 20 26 26 21 27 27 19 28 28 18 29 29 22 30 30 22 31 31 20 21 21 118.2737 106.0564 107.9638 108.8123 109.7211 105.2062 112.545 111.6599 118.9097 118.9304 114.4291 123.2298 117.3985 119.3427 118.0484 122.6606 119.2909 116.445 120.9625 122.5805 118.0653 119.1463 122.7884 120.3724 119.9241 119.6675 119.5831 120.039 120.3777 122.0156 115.6089 122.3752 120.5337 118.604 120.8622 120.4546 118.5825 120.9629 120.8757 119.4579 119.6663 120.8317 119.6047 119.56 120.1774 120.9858 118.8367 120.397 120.8604 118.7426 119.1758 120.2771 120.547 119.2214 120.2403 120.5381 119.8833 119.8366 120.22 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 11 11 3 3 4 4 7 7 32 32 33 33 34 34 35 35 1 1 12 12 1 1 9 9 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 13 13 1 1 17 17 1 1 16 16 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 11 11 27 27 14 14 28 28 16 16 30 30 17 17 31 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 9 9 13 13 22 22 22 22 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 22 9 12 9 12 9 12 16 17 16 17 16 17 7 8 10 12 20 21 20 21 2 8 2 8 13 23 13 23 2 7 2 7 13 15 13 15 18 24 18 24 5 12 5 12 19 25 19 25 20 26 20 26 21 27 21 27 5 10 5 10 19 28 19 28 18 29 18 29 22 30 22 30 22 31 22 31 15 29 15 29 6 21 6 21 6 20 6 20 -175.4484 6.5277 56.3247 -121.6992 -61.1926 120.7835 -158.1789 19.6308 -27.9975 149.8121 88.9019 -93.2885 -173.6114 7.6161 -2.687 177.5031 165.4667 -17.3475 17.7897 -165.0245 3.964 -177.2851 -178.0487 0.7021 177.8954 -1.9259 -0.2083 179.9704 178.1185 -0.5772 -2.003 179.3012 -0.0282 179.9448 -179.9109 0.0621 -179.9231 0.0102 -0.0461 179.8872 -179.2884 0.5087 0.7397 -179.4633 -0.0384 -179.9793 179.9333 -0.0076 178.6516 -1.211 0.8363 -179.0262 -178.759 0.552 -0.9338 178.3771 179.4111 -0.3981 -0.7682 179.4226 0.005 179.9457 -179.9268 0.0139 -0.0027 -179.9513 179.9367 -0.0118 -0.0944 179.7954 179.7679 -0.3423 0.2854 -179.5653 -179.0258 1.1234 0.0198 179.9694 -179.9222 0.0274 176.6161 -0.5588 -3.2734 179.5517 -176.7121 0.4641 3.1382 -179.6856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 194 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11394 LenP2D= 36075. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.77D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00174 0.00296 0.00795 0.01163 0.01479 0.01592 0.01680 0.01709 0.01735 0.01832 0.01846 0.01910 0.01923 0.01957 0.01965 0.02000 0.02022 0.02058 0.02081 0.02105 0.02118 0.02126 0.02147 0.02156 0.02170 0.02222 0.02264 0.02285 0.02428 0.07712 0.08698 0.11938 0.13683 0.15336 0.15716 0.15806 0.15897 0.15974 0.15998 0.16002 0.16005 0.16006 0.16012 0.16027 0.16166 0.16718 0.19273 0.21714 0.22012 0.22144 0.22239 0.22475 0.23356 0.23847 0.23993 0.24526 0.24671 0.25000 0.25085 0.25793 0.26444 0.30794 0.32093 0.33792 0.33858 0.33928 0.33999 0.34709 0.34784 0.34892 0.35057 0.35381 0.35640 0.37229 0.38725 0.39130 0.39999 0.40391 0.41229 0.41502 0.42095 0.43549 0.44326 0.45230 0.45818 0.46076 0.46523 0.46939 0.47569 0.47891 0.48416 0.48673 0.49326 0.50001 0.50451 0.55968 0.58528 0.75208 0.89433 RFO step: Lambda=-1.95037804D-07. 1 2 0.00096700 0.00000037 0.00000030 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 3.08303 3.16385 3.54902 3.52962 2.60627 1.96238 2.66027 1.86808 2.62415 1.92015 1.92012 2.65889 2.68301 2.73416 2.73253 2.70037 2.73234 2.70755 2.65831 2.65842 2.62820 2.06725 2.64156 2.06633 2.64272 2.07497 2.65458 2.06849 2.65495 2.06928 2.69820 2.06908 2.06977 2.70253 2.07104 2.70139 2.07093 2.12340 1.91321 1.86964 1.81034 1.85230 1.88354 1.89376 1.94095 2.11110 2.11122 2.06082 2.09555 2.02890 2.15848 2.10008 2.09435 2.08874 2.18605 2.05334 2.04376 2.07759 2.06515 2.14036 2.07788 2.06026 2.14410 2.08003 2.11051 2.09212 2.13840 2.04061 2.10402 2.10509 2.05757 2.12052 2.11201 2.10401 2.06697 2.06726 2.10603 2.10964 2.06797 2.09636 2.11858 2.09517 2.09718 2.09081 2.09985 2.09291 2.09040 2.10391 2.08873 2.09051 2.10326 2.08937 2.09053 2.10150 2.10216 2.07949 2.48280 -0.63498 0.19026 -2.92751 -1.76981 1.39560 -2.77254 0.32380 -0.47981 2.61653 1.45185 -1.73499 -0.12796 3.00377 -0.31429 2.84618 3.13194 -0.00059 0.00084 -3.13169 -0.04301 3.10839 3.07291 -0.05887 -3.11219 0.06408 0.05417 -3.05274 -3.12517 0.00738 0.02111 -3.12953 0.04610 -3.10880 -3.10016 0.02813 3.12408 -0.01635 -0.01286 3.12989 3.10900 -0.05214 -0.01869 3.10336 -0.02392 3.09584 3.10386 -0.05956 3.12173 0.00451 0.02767 -3.08955 -3.12158 -0.00456 -0.02707 3.08995 3.12707 0.00396 -0.04883 3.11124 -0.00740 3.14121 3.13298 -0.00159 0.00410 3.13874 -3.11612 0.01853 -0.00786 -3.14088 3.10931 -0.02371 0.00663 -3.14151 -3.11006 0.02498 0.01199 -3.12267 -3.13660 0.01193 3.13930 -0.01123 -0.01087 3.12178 -3.13868 0.01185 0.00947 -3.12318 -0.00020 0.00026 0.00002 0.00001 0.00007 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00002 0.00003 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00078 -0.00035 -0.00007 0.00010 0.00039 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00007 0.00003 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0.00004 0.00035 -0.00018 -0.00016 -0.00049 0.00005 -0.00028 -0.00025 0.00024 -0.00040 0.00009 -0.00016 -0.00017 -0.00001 -0.00002 0.00015 0.00012 0.00000 -0.00003 0.00021 0.00002 0.00023 0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00030 -0.00025 -0.00017 -0.00012 0.00030 0.00015 0.00018 0.00003 -0.00015 0.00003 0.00017 0.00035 0.00004 -0.00003 0.00008 0.00000 0.00005 -0.00001 0.00001 -0.00005 -0.00001 0.00006 -0.00005 0.00002 -0.00003 -0.00003 0.00013 0.00012 -0.00007 -0.00001 0.00000 0.00006 -0.00022 0.00015 -0.00029 0.00008 0.00024 -0.00014 0.00024 -0.00013 3.08274 3.16474 3.54875 3.52957 2.60645 1.96269 2.66030 1.86809 2.62415 1.92016 1.92014 2.65892 2.68301 2.73410 2.73258 2.70039 2.73225 2.70752 2.65828 2.65849 2.62823 2.06725 2.64156 2.06629 2.64273 2.07498 2.65459 2.06849 2.65494 2.06928 2.69822 2.06909 2.06977 2.70251 2.07104 2.70139 2.07094 2.12318 1.91324 1.86976 1.81030 1.85237 1.88359 1.89356 1.94095 2.11111 2.11121 2.06080 2.09555 2.02902 2.15835 2.10006 2.09440 2.08872 2.18591 2.05337 2.04387 2.07756 2.06519 2.14035 2.07809 2.06011 2.14404 2.08008 2.11054 2.09206 2.13836 2.04061 2.10406 2.10508 2.05751 2.12059 2.11198 2.10400 2.06701 2.06727 2.10611 2.10954 2.06802 2.09632 2.11858 2.09519 2.09719 2.09079 2.09986 2.09290 2.09040 2.10395 2.08868 2.09052 2.10326 2.08934 2.09056 2.10150 2.10219 2.07946 2.48328 -0.63429 0.19102 -2.92655 -1.76913 1.39648 -2.77344 0.32279 -0.48085 2.61538 1.45082 -1.73614 -0.12905 3.00321 -0.31463 2.84602 3.13165 -0.00126 0.00151 -3.13140 -0.04245 3.10843 3.07326 -0.05905 -3.11236 0.06360 0.05421 -3.05302 -3.12541 0.00762 0.02071 -3.12944 0.04594 -3.10897 -3.10018 0.02810 3.12423 -0.01623 -0.01286 3.12987 3.10921 -0.05212 -0.01847 3.10339 -0.02392 3.09588 3.10385 -0.05953 3.12143 0.00425 0.02751 -3.08967 -3.12128 -0.00441 -0.02689 3.08998 3.12692 0.00399 -0.04866 3.11160 -0.00736 3.14118 3.13306 -0.00159 0.00414 3.13873 -3.11612 0.01847 -0.00786 -3.14082 3.10927 -0.02369 0.00661 -3.14154 -3.10993 0.02510 0.01192 -3.12268 -3.13660 0.01199 3.13908 -0.01108 -0.01116 3.12187 -3.13844 0.01172 0.00971 -3.12331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000261 0.000027 0.003317 0.000967 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.940429e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 5 5 6 6 6 7 7 8 8 8 10 10 11 11 12 12 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 3 4 7 11 9 32 13 33 22 34 35 9 12 9 10 14 13 15 16 17 13 23 18 24 19 25 20 26 21 27 19 28 29 22 30 22 31 1.6315 1.6742 1.8781 1.8678 1.3792 1.0384 1.4078 0.9885 1.3886 1.0161 1.0161 1.407 1.4198 1.4469 1.446 1.429 1.4459 1.4328 1.4067 1.4068 1.3908 1.0939 1.3979 1.0935 1.3985 1.098 1.4047 1.0946 1.4049 1.095 1.4278 1.0949 1.0953 1.4301 1.0959 1.4295 1.0959 -DE/DX = -0.0002|-DE/DX = 0.0003|-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 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 3 3 3 4 4 7 9 13 22 22 34 1 1 9 9 9 10 2 2 7 8 8 13 1 1 16 7 7 13 5 5 10 8 8 18 10 10 19 11 11 20 11 11 21 14 14 19 15 15 18 16 16 22 17 17 22 6 6 20 1 1 1 1 1 1 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 4 7 11 7 11 11 32 33 34 35 35 9 12 12 10 14 14 7 8 8 13 15 15 16 17 17 13 23 23 10 12 12 18 24 24 19 25 25 20 26 26 21 27 27 19 28 28 18 29 29 22 30 30 22 31 31 20 21 21 121.6617 109.6188 107.1222 103.725 106.1289 107.9191 108.5042 111.2085 120.957 120.9639 118.0764 120.0659 116.2472 123.6717 120.3258 119.9976 119.6761 125.2514 117.6474 117.0989 119.0374 118.3246 122.6334 119.0539 118.0443 122.8479 119.1771 120.9233 119.8698 122.5213 116.9185 120.5513 120.6128 117.8903 121.4969 121.0091 120.5508 118.4286 118.4451 120.6665 120.8734 118.4861 120.1126 121.3859 120.0445 120.1597 119.7946 120.3127 119.9147 119.7714 120.5453 119.6752 119.7777 120.5081 119.7122 119.7786 120.4071 120.4448 119.146 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 4 4 11 11 3 3 4 4 7 7 32 32 33 33 34 34 35 35 1 1 12 12 1 1 9 9 10 10 14 14 9 9 14 14 9 9 10 10 8 8 15 15 8 8 13 13 1 1 17 17 1 1 16 16 7 7 23 23 8 8 24 24 10 10 25 25 11 11 26 26 11 11 27 27 14 14 28 28 16 16 30 30 17 17 31 1 1 1 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 7 7 7 11 11 11 11 11 11 9 9 13 13 22 22 22 22 9 9 9 9 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 22 22 22 22 22 22 22 9 12 9 12 9 12 16 17 16 17 16 17 7 8 10 12 20 21 20 21 2 8 2 8 13 23 13 23 2 7 2 7 13 15 13 15 18 24 18 24 5 12 5 12 19 25 19 25 20 26 20 26 21 27 21 27 5 10 5 10 19 28 19 28 18 29 18 29 22 30 22 30 22 31 22 31 15 29 15 29 6 21 6 21 6 20 6 142.2537 -36.3817 10.9012 -167.7342 -101.4027 79.9619 -158.8551 18.5526 -27.4913 149.9163 83.1847 -99.4076 -7.3317 172.1033 -18.0073 163.0742 179.4471 -0.0339 0.0481 -179.4329 -2.4644 178.0977 176.0649 -3.3729 -178.3155 3.6717 3.1035 -174.9093 -179.0589 0.4228 1.2095 -179.3088 2.6412 -178.1209 -177.6263 1.6116 178.9963 -0.9369 -0.7371 179.3298 178.1324 -2.9874 -1.071 177.8092 -1.3707 177.3787 177.8381 -3.4125 178.862 0.2582 1.5855 -177.0183 -178.8534 -0.2613 -1.5509 177.0412 179.168 0.2269 -2.7979 178.261 -0.4242 179.9779 179.5066 -0.0913 0.2346 179.8367 -178.5407 1.0614 -0.4502 -179.9591 178.1506 -1.3583 0.38 -179.9955 -178.1933 1.4312 0.6867 -178.916 -179.7139 0.6834 179.8689 -0.6434 -0.6227 178.865 -179.8333 0.6792 0.5425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.957050 0.000000 1.461680 4.342967 0.000000 1.453017 3.032185 2.501965 0.000000 5.039931 5.517195 4.884421 5.935511 0.000000 5.916947 5.986498 6.513320 6.553045 9.446708 0.000000 1.752888 2.334648 2.574185 2.612760 3.645283 6.601404 0.000000 4.107299 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74087 1.22762 0.97470 1.00605 1.13783 0.45549 1.80003 1.80025 1.80042 0.20829 0.20769 0.20738 0.75432 0.75557 0.75784 0.49967 0.35623 0.27954 1.13224 0.85946 0.94315 0.90449 1.17973 1.05267 1.24413 0.41474 0.25943 0.44508 1.13251 0.85910 0.95300 1.01945 1.23992 0.98970 1.18693 0.46735 0.29508 0.43811 1.13253 0.85908 0.95489 1.02539 1.24640 1.22330 0.94208 0.45422 0.45583 0.25432 1.13227 0.85945 0.94780 0.89424 1.05835 1.17476 1.23459 0.25221 0.40306 0.44604 1.15909 0.83129 0.82031 0.76512 1.06069 1.04206 1.04310 0.34963 0.29659 0.28758 1.17416 0.81379 0.73115 0.58620 0.87643 0.92606 0.88580 0.03375 0.16301 0.22187 1.17425 0.81380 0.74763 0.44469 0.89298 0.91191 0.84022 -0.14193 -0.13672 0.08423 1.17432 0.81375 0.76674 0.29336 0.87222 0.87532 0.82225 -0.05697 0.03015 0.13898 1.17426 0.81380 0.74914 0.45743 0.90559 0.90024 0.83543 -0.10226 -0.11292 0.07928 1.17415 0.81392 0.73757 0.53046 0.87304 0.90827 0.91851 0.14291 0.03572 0.04962 1.17428 0.81401 0.74441 0.59272 0.88841 0.94463 0.81246 0.03734 0.25159 0.19345 1.17435 0.81385 0.76823 0.30626 0.89761 0.85012 0.81936 0.09400 0.00291 0.15503 1.17432 0.81401 0.75041 0.52019 0.91482 0.90308 0.81846 0.14501 0.07822 0.23241 1.17433 0.81401 0.75042 0.52107 0.89717 0.92200 0.81670 0.07608 0.14365 0.22596 1.17440 0.81398 0.75962 0.51616 0.83085 0.86500 0.91466 0.03841 0.01636 0.20856 1.17439 0.81401 0.75517 0.52573 0.82686 0.91401 0.87369 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-35.6219 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183838 0.000000 1.631469 4.572852 0.000000 1.674238 2.571891 2.886567 0.000000 5.183904 5.663374 5.292715 6.451608 0.000000 6.057761 7.804514 6.706985 6.716876 8.656854 0.000000 1.878060 2.474241 2.871644 2.796825 3.691057 6.893656 0.000000 4.186597 2.418146 5.240243 4.461503 3.800471 8.488016 2.434704 0.000000 2.855620 1.379178 4.074983 3.019959 4.285249 7.596948 1.407024 1.446853 0.000000 4.694176 3.746309 5.443683 5.390829 2.502193 8.706691 2.817914 1.445994 2.509381 0.000000 1.867792 4.223502 2.818621 2.833575 5.803605 4.190250 3.028909 5.128284 3.932890 5.528040 0.000000 2.810936 3.776420 3.187089 4.091817 2.385122 7.192037 1.419789 2.856191 2.492123 2.463578 3.671686 0.000000 4.120228 4.256760 4.543373 5.212711 1.407757 8.102301 2.423916 2.492212 2.878963 1.445892 4.897237 1.390782 0.000000 5.345234 2.801434 6.504013 5.267526 4.985719 9.417888 3.748727 1.428975 2.490526 2.485738 6.246488 4.284998 3.798480 0.000000 6.125867 4.889556 6.840353 6.768693 2.975510 9.791066 4.249677 2.471786 3.802318 1.432774 6.883835 3.786420 2.525422 2.833564 0.000000 2.831865 4.184473 4.087556 3.112320 6.666728 3.728337 3.738054 5.376185 4.217413 5.993443 1.406717 4.595999 5.649172 6.257846 7.269803 0.000000 2.817516 5.513341 3.059289 4.068165 5.896744 3.728067 3.887636 6.076033 5.016313 6.189831 1.406777 4.073731 5.290325 7.306938 7.494121 2.470763 0.000000 6.608620 4.199256 7.675436 6.646616 5.215189 10.411030 4.890230 2.455675 3.772978 2.857255 7.447655 5.131229 4.302275 1.397851 2.451534 7.470882 8.411824 0.000000 6.939797 5.070555 7.820436 7.298060 4.372651 10.577693 5.090576 2.840428 4.287085 2.464355 7.722158 4.927816 3.799779 2.447704 1.398467 7.914981 8.490872 1.427828 0.000000 4.137837 5.470614 5.204697 4.483417 7.497562 2.446194 4.979125 6.496300 5.469658 7.002973 2.415500 5.647696 6.620231 7.333610 8.188281 1.404745 2.839569 8.456792 8.838344 0.000000 4.128544 6.541820 4.445024 5.191697 6.824283 2.446131 5.092842 7.085947 6.106302 7.172229 2.416235 5.233155 6.318242 8.245902 8.388487 2.840559 1.404941 9.297587 9.357339 2.465789 0.000000 4.669129 6.539287 5.367613 5.378540 7.577774 1.388641 5.562491 7.282368 6.312390 7.547606 2.801623 5.931771 6.927327 8.269626 8.715979 2.461811 2.461003 9.328357 9.526009 1.430115 1.429516 0.000000 2.910881 4.661447 2.774803 4.441019 2.591673 6.985278 2.192902 3.949119 3.474174 3.455935 3.607611 1.093940 2.155556 5.377655 4.676838 4.760895 3.647515 6.200299 5.905344 5.710458 4.824308 5.750343 0.000000 5.396762 2.411815 6.672777 4.980586 5.931744 9.476273 4.074815 2.167819 2.679278 3.463656 6.305277 4.899887 4.657601 1.093453 3.926781 6.153504 7.499104 2.178702 3.450427 7.253781 8.423850 8.328424 5.973470 0.000000 6.757992 5.882700 7.303235 7.581394 2.676063 10.154553 4.917143 3.476394 4.705226 2.204056 7.432344 4.165768 2.784677 3.930894 1.098029 7.916649 7.867279 3.436693 2.150215 8.755634 8.711953 9.133690 4.877465 5.024200 0.000000 2.954082 3.473486 4.430515 2.678942 6.933143 4.621694 3.695474 5.011357 3.821918 5.865320 2.178922 4.799779 5.765242 5.702351 7.116798 1.094596 3.456584 6.968669 7.592104 2.179334 3.934584 3.459225 5.169188 5.435713 7.884231 0.000000 2.919766 5.886421 2.576175 4.379653 5.565452 4.627129 3.948589 6.254731 5.244184 6.206607 2.173422 3.873268 5.123804 7.579485 7.508496 3.453067 1.095016 8.645343 8.611196 3.933842 2.185258 3.462253 3.191948 7.858782 7.790706 4.345722 0.000000 7.509284 4.840045 8.633655 7.376877 6.286518 11.197846 5.866915 3.449084 4.654411 3.952107 8.334527 6.200741 5.397071 2.165808 3.438709 8.241045 9.361561 1.094912 2.188871 9.199424 10.214087 10.150331 7.276954 2.519265 4.330281 7.646578 9.646189 0.000000 8.018622 6.136746 8.861398 8.392424 5.029355 11.464349 6.160174 3.935614 5.382152 3.455199 8.761575 5.903381 4.686225 3.435917 2.164044 8.938449 9.484239 2.188917 1.095273 9.806581 10.306304 10.464251 6.831631 4.354432 2.467541 8.626263 9.590964 2.515754 0.000000 4.999431 5.841633 6.184139 5.077945 8.303091 2.688589 5.736346 6.976821 6.012292 7.591891 3.412151 6.496114 7.374005 7.641104 8.703049 2.167668 3.935453 8.735091 9.216941 1.095945 3.459867 2.191599 6.666548 7.460461 9.320426 2.509145 5.029584 9.379447 10.154326 0.000000 4.985609 7.543970 5.025723 6.158225 7.200432 2.688722 5.909952 7.927794 7.013816 7.865883 3.412923 5.848135 6.887817 9.140495 9.033457 3.936396 2.168197 10.135397 10.082640 3.459926 1.095889 2.191024 5.281945 9.388269 9.246546 5.030294 2.518563 11.083645 10.995042 4.367708 0.000000 2.566077 1.038446 3.958172 1.584062 6.086108 7.412833 2.529845 3.282945 1.972204 4.477002 3.687510 3.940373 4.712953 3.825721 5.731916 3.695686 5.015603 5.222552 6.036450 5.049975 6.081310 6.112429 4.642992 3.423683 6.668042 2.983365 5.389506 5.871696 7.115402 5.475960 7.093488 0.000000 6.017760 6.112540 6.167238 7.173348 0.988544 9.529979 4.400919 4.001052 4.761058 2.581467 6.707892 3.210911 1.991451 4.985376 2.561290 7.501073 6.862544 4.955536 3.915591 8.340353 7.773122 8.473339 3.535282 6.009380 1.984764 7.690775 6.551814 5.974195 4.410137 9.094491 8.154898 6.649258 0.000000 6.635993 8.605901 7.087750 7.442081 8.940379 1.016099 7.479616 9.155642 8.295980 9.249121 4.793111 7.625003 8.526972 10.156817 10.312116 4.556865 4.056841 11.113865 11.180336 3.372534 2.660280 2.100572 7.293506 10.284233 10.586601 5.517931 4.789116 11.940788 12.044267 3.702144 2.469055 8.209218 9.826554 0.000000 6.639824 8.060035 7.443990 7.108983 9.313595 1.016084 7.425106 8.840994 7.975705 9.156876 4.792595 7.831075 8.687251 9.649538 10.197666 4.056495 4.556236 10.628541 10.877689 2.660018 3.372338 2.100628 7.732403 9.633193 10.611965 4.781322 5.522223 11.342795 11.745620 2.468549 3.702242 7.698981 10.149816 1.742619 0.000000 0.4388655 0.1449905 0.1415353 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= 245 245 245 245 245 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11218 LenP2D= 35261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 241 242 242 242 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1369.06823366482 -1369.04563816748 0.022595497344 -1369.48591852906 -0.440280361579 -1369.49637977680 -0.010461247738 -1369.65822343515 -0.161843658354 -1369.67107979652 -0.012856361366 -1369.67264906449 -0.001569267975 -1369.67285135927 -0.000202294777 -1369.67287230518 -0.000020945914 -1369.67287297825 -0.000000673070 -1369.67277430313 0.000098675126 -1369.67277505749 -0.000000754368 -1369.67277469420 0.000000363295 -1369.67277519481 -0.000000500615 -1369.67277520587 -0.000000011055 -1369.67277520688 -0.000000001010 -1369.67277520708 -0.000000000198 -1369.67277520709 -0.000000000012 -1369.67277520703 0.000000000060 -1369.67277521 19 1.366094471904e+03 -7.065523180012e+03 2.404195572660e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.48189207e-01 3.32496639e+00 1.60231625e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017501239 0.077704265 0.060843164 -0.006842879 0.023135092 -0.014688990 -0.019753540 -0.157478566 0.070529532 -0.006222375 0.019233876 -0.182741262 0.014977620 -0.011773351 0.011308540 0.001158711 -0.006925449 -0.005153205 0.048692898 0.000941484 0.028723291 -0.013091884 0.000515104 -0.005890151 0.013393308 0.013314747 -0.001706942 0.003396319 -0.012857865 0.005830771 -0.040830292 0.037485589 0.026826929 -0.008551745 -0.005620540 -0.002400912 0.002100518 0.005872714 -0.000988200 -0.016478060 -0.007143594 -0.004491659 -0.009016838 -0.015268264 0.001926314 0.005600025 0.004963960 -0.017852697 0.005585611 -0.015487268 0.007304740 0.013662019 0.008357345 0.002810141 0.010511346 0.013497720 -0.000448413 -0.001430520 -0.004109729 0.003947536 -0.001070196 0.003968368 -0.003087297 -0.007708792 0.012042479 0.009351195 0.001025479 0.004251080 -0.000933113 0.001469961 0.006799706 -0.001628309 0.006438510 0.000740732 0.002724491 -0.002064803 -0.003096246 0.002779002 0.000388593 0.000469545 -0.001837162 0.000445234 0.003367384 -0.001152556 0.002846955 0.000097785 0.001269852 -0.002390006 0.006152788 -0.002808344 -0.003232597 -0.001160128 0.005901303 -0.003957292 -0.005269744 0.000792728 -0.001529148 -0.003010711 0.000560359 -0.003454569 -0.003914206 0.010722663 -0.001568809 0.010203897 -0.006343340 0.182741262 0.028648147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.77158153062 -1369.77161682222 -0.000035291592 -1369.77160423985 0.000012582366 -1369.77161753084 -0.000013290990 -1369.77161809063 -0.000000559792 -1369.77161811130 -0.000000020668 -1369.77161812224 -0.000000010940 -1369.77161812233 -0.000000000093 -1369.77161812241 -0.000000000075 -1369.77161812242 -0.000000000011 -1369.77161812 10 1.364067443444e+03 -6.931992699476e+03 2.338695760089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916081. IVT= 215216 IEndB= 215216 NGot= 939524096 MDV= 414898576 LenX= 414898576 LenY= 414833619 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.296861 -18.798404 -18.777773 -18.763345 -18.763312 -14.034453 -9.986430 -9.980587 -9.975627 -9.952911 -9.951181 -9.936983 -9.936327 -9.935233 -9.931748 -9.926961 -9.926526 -9.925344 -9.922262 -9.922171 -9.916841 -9.914938 -7.888537 -5.908483 -5.906512 -5.905560 -0.976892 -0.975284 -0.956102 -0.876034 -0.868501 -0.807729 -0.795179 -0.767837 -0.717365 -0.706849 -0.703895 -0.693479 -0.672077 -0.638272 -0.590250 -0.585944 -0.580697 -0.561283 -0.547819 -0.520944 -0.505231 -0.499296 -0.492348 -0.484646 -0.461561 -0.450337 -0.428927 -0.421281 -0.417016 -0.409109 -0.407818 -0.401994 -0.394024 -0.390303 -0.387135 -0.382432 -0.370339 -0.366863 -0.347536 -0.337386 -0.330355 -0.323690 -0.320994 -0.314776 -0.305103 -0.301993 -0.268548 -0.252740 -0.250324 -0.244140 -0.243804 -0.240459 -0.238407 -0.232305 -0.202045 -0.180577 -0.084816 -0.072678 -0.063662 -0.060939 -0.054888 -0.016640 -0.007433 0.002552 0.006432 0.024119 0.038864 0.047979 0.083218 0.084513 0.093571 0.095866 0.112773 0.116059 0.125235 0.131810 0.138032 0.140084 0.145034 0.148067 0.163621 0.166948 0.180237 0.190366 0.198767 0.202489 0.215150 0.224984 0.234005 0.240235 0.245928 0.248118 0.255400 0.259700 0.265944 0.270214 0.282571 0.286902 0.291067 0.305989 0.313480 0.322775 0.328896 0.330046 0.331943 0.335716 0.341503 0.344439 0.353319 0.359478 0.365110 0.366744 0.371601 0.378542 0.379872 0.385305 0.391172 0.394476 0.395087 0.402234 0.405901 0.410396 0.418315 0.421081 0.424297 0.427702 0.439282 0.447412 0.453223 0.468110 0.477244 0.489057 0.490761 0.495017 0.512161 0.522130 0.535023 0.560193 0.569573 0.573810 0.588769 0.600215 0.604087 0.608171 0.620138 0.627134 0.637815 0.640702 0.659175 0.668960 0.688667 0.695627 0.707354 0.710425 0.736195 0.744823 0.751356 0.776300 0.777123 0.786216 0.788356 0.800449 0.811599 0.832431 0.863457 0.872169 0.888433 0.895292 0.903621 0.922714 0.931358 0.942306 0.952285 0.967838 0.979968 0.991317 0.996854 1.014541 1.023357 1.039192 1.049027 1.059671 1.102292 1.120845 1.130336 1.138767 1.155970 1.171622 1.182265 1.195257 1.209774 1.242820 1.313994 1.326087 1.362708 1.377324 1.448816 1.456246 1.479003 1.538088 1.717403 1.787216 5.069402 5.130982 5.187058 7.473397 22.225895 22.268906 22.463321 22.514778 22.550797 22.561464 22.566636 22.595507 22.612932 22.659174 22.678499 22.686268 22.717760 22.746696 22.760290 22.787024 31.467223 41.440220 41.458894 41.514426 41.560465 191.736085 121.098060 29.116956 29.115956 29.118873 29.118892 22.046807 15.955145 15.958092 15.955673 15.952742 15.953271 15.953389 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1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74101 1.22740 0.97778 1.00504 1.11572 0.67870 1.79811 1.79681 1.79670 0.20924 0.20827 0.20915 0.71290 0.70588 0.69488 0.49828 0.33383 0.45514 1.13228 0.85945 0.94445 0.90065 1.18796 1.20530 1.06687 0.37254 0.43792 0.30498 1.13287 0.85889 0.98080 1.01689 1.25288 0.81071 1.19548 0.49054 0.27888 0.49161 1.13278 0.85902 0.96788 1.00632 1.25569 1.11289 0.91806 0.51586 0.45990 0.34283 1.13230 0.85945 0.94802 0.89960 1.07800 1.24797 1.12907 0.27813 0.46570 0.38162 1.15902 0.83141 0.81170 0.75860 1.07484 1.00024 1.08156 0.35707 0.24798 0.36489 1.17432 0.81391 0.72802 0.61722 0.79285 0.90955 0.89920 0.04529 0.11732 0.13866 1.17431 0.81380 0.75166 0.46480 0.87848 0.86734 0.87422 -0.04187 0.06325 -0.11611 1.17439 0.81381 0.76567 0.35340 0.90190 0.83832 0.80222 0.04281 0.12920 0.08735 1.17431 0.81383 0.74937 0.46257 0.88945 0.85276 0.87688 -0.01056 0.00723 -0.16321 1.17438 0.81396 0.74113 0.56498 0.82405 0.90456 0.86386 0.10904 -0.01225 0.07545 1.17428 0.81405 0.74546 0.55470 0.89843 0.88507 0.86180 0.14253 0.21118 0.14272 1.17438 0.81391 0.76442 0.34227 0.91849 0.84555 0.78150 0.11138 0.07393 0.08527 1.17438 0.81399 0.75553 0.55654 0.87958 0.83379 0.89730 0.08960 0.17109 0.20613 1.17435 0.81405 0.74845 0.53765 0.87838 0.85629 0.88627 0.09948 0.19233 0.18492 1.17440 0.81406 0.75669 0.53049 0.84463 0.89697 0.86847 0.12112 0.01377 0.18217 1.17440 0.81406 0.75641 0.54359 0.83315 0.94893 0.82815 0.07468 0.19226 0.06413 1.17440 0.81414 0.75424 0.53302 0.89006 0.85208 0.86557 0.09656 0.19377 0.06218 1.17442 0.81412 0.75578 0.53830 0.89514 0.83719 0.86918 0.16767 0.10902 0.09207 1.17432 0.81416 0.74608 0.53897 0.86159 0.91571 0.85509 0.17541 0.16959 0.14141 1.17432 0.81417 0.74577 0.53985 0.86930 0.88776 0.87604 0.20416 0.05926 0.22201 1.17447 0.81412 0.77335 0.30846 0.80268 0.91400 0.83136 0.04331 -0.17633 -0.00083 0.50435 0.20689 0.51087 0.19828 0.51769 0.28061 0.50822 0.22089 0.50695 0.21487 0.51536 0.24847 0.51578 0.25265 0.51331 0.25502 0.51334 0.25478 0.43574 0.17990 0.48422 0.15874 0.49377 0.19031 0.49379 0.19048 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.835160 -0.412405 -0.509548 -0.571232 -0.419860 -0.687307 -0.236336 0.270112 0.090917 0.347359 -0.059165 -0.430208 0.088906 -0.377938 -0.372155 -0.202771 -0.229747 -0.236030 -0.252897 -0.392333 -0.392621 0.515409 0.288755 0.290853 0.201700 0.270890 0.278181 0.236171 0.231567 0.231669 0.231873 0.384359 0.357032 0.315914 0.315727 0.00000 -7.25623560e-01 1.82484144e+00 2.54060999e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8444 4.6383 6.4576 8.1618 -84.5492 -136.3060 -140.5247 -11.6446 -13.7706 -6.1057 35.9107 -15.8460 -20.0647 -11.6446 -13.7706 -6.1057 -72.2712 44.5924 93.2767 -14.6106 87.6972 170.6654 -4.0447 8.9131 30.1779 -11.7204 -6188.2632 -1527.2666 -1705.2344 -416.2122 -297.4940 -286.5732 -20.9537 29.9262 7.1836 -1249.7810 -1251.8740 -533.7126 24.1373 -49.8813 -108.6183 0 -1369.7716181 6.13E-9 5.659E-5 26.6987611,-11.7811343,-14.9176268,-8.657508,-10.2381014,-4.5394361 C01 [X(C16H13N1O4S1)] -0.7256236 1.8248414 2.54061 @ -0.000056317 -0.000331509 0.000257696 -0.000007594 0.000059903 -0.000024296 0.000037116 0.000204497 -0.000031428 -0.000001212 0.000109753 -0.000242954 -0.000010820 -0.000009143 0.000007107 0.000012889 0.000003153 -0.000005290 -0.000022418 0.000010560 -0.000008387 -0.000029452 -0.000001119 -0.000004396 0.000073572 -0.000067039 0.000062168 -0.000003108 -0.000026374 0.000033522 0.000015655 0.000060183 -0.000040263 -0.000014281 0.000009629 -0.000047900 0.000035782 0.000022251 -0.000013358 0.000013205 0.000014838 -0.000013763 0.000003143 -0.000007714 0.000006408 0.000015561 -0.000028073 0.000019185 -0.000025109 -0.000001189 0.000021082 -0.000001912 -0.000000641 0.000005878 0.000008904 -0.000022264 0.000011924 -0.000004955 0.000003186 0.000017458 0.000005351 0.000000333 -0.000010803 -0.000020649 0.000013632 -0.000021583 -0.000006455 0.000004151 0.000013121 0.000007263 -0.000014765 0.000023820 -0.000009008 -0.000017799 0.000005945 0.000004383 0.000017760 -0.000000153 -0.000005124 0.000004911 -0.000009869 0.000009547 -0.000008749 0.000012417 0.000001360 -0.000010395 0.000008168 0.000005468 0.000009988 -0.000005446 -0.000004039 0.000002183 -0.000006199 -0.000025840 -0.000008754 -0.000015527 0.000001125 -0.000013824 -0.000001726 -0.000003770 0.000006645 -0.000001541 0.000001737 0.000011798 -0.000001019 302.24049999999977 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000269582 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.24049999999977 0 1 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8020.inp" -scrdir="/scratch/" chk=000269582-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 000269582 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000416 0.000082 0.087704 0.029062 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.090090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1859.4578381523 254 592 254 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183839 0.000000 1.631469 4.572853 0.000000 1.674237 2.571891 2.886567 0.000000 5.183904 5.663374 5.292715 6.451608 0.000000 6.057761 7.804514 6.706985 6.716876 8.656855 0.000000 1.878061 2.474241 2.871645 2.796826 3.691057 6.893656 0.000000 4.186598 2.418146 5.240243 4.461503 3.800471 8.488017 2.434704 0.000000 2.855620 1.379178 4.074984 3.019959 4.285249 7.596947 1.407023 1.446854 0.000000 4.694177 3.746310 5.443682 5.390829 2.502192 8.706691 2.817914 1.445994 2.509381 0.000000 1.867792 4.223502 2.818621 2.833575 5.803605 4.190250 3.028909 5.128285 3.932890 5.528040 0.000000 2.810936 3.776420 3.187090 4.091817 2.385122 7.192037 1.419789 2.856191 2.492122 2.463577 3.671686 0.000000 4.120228 4.256761 4.543373 5.212711 1.407756 8.102301 2.423916 2.492212 2.878963 1.445892 4.897236 1.390782 0.000000 5.345235 2.801434 6.504013 5.267527 4.985718 9.417888 3.748727 1.428975 2.490527 2.485737 6.246489 4.284998 3.798479 0.000000 6.125867 4.889556 6.840352 6.768693 2.975509 9.791066 4.249676 2.471785 3.802319 1.432775 6.883835 3.786420 2.525421 2.833564 0.000000 2.831865 4.184473 4.087556 3.112320 6.666728 3.728337 3.738054 5.376186 4.217413 5.993443 1.406718 4.596000 5.649172 6.257847 7.269803 0.000000 2.817517 5.513342 3.059289 4.068166 5.896745 3.728066 3.887637 6.076034 5.016313 6.189831 1.406778 4.073731 5.290325 7.306939 7.494121 2.470763 0.000000 6.608620 4.199256 7.675436 6.646616 5.215188 10.411029 4.890229 2.455674 3.772978 2.857255 7.447655 5.131228 4.302274 1.397850 2.451534 7.470882 8.411824 0.000000 6.939798 5.070555 7.820436 7.298060 4.372652 10.577693 5.090575 2.840428 4.287085 2.464356 7.722158 4.927816 3.799780 2.447703 1.398468 7.914981 8.490873 1.427828 0.000000 4.137837 5.470614 5.204697 4.483417 7.497562 2.446193 4.979125 6.496300 5.469657 7.002973 2.415500 5.647696 6.620231 7.333611 8.188281 1.404744 2.839568 8.456792 8.838344 0.000000 4.128544 6.541821 4.445024 5.191697 6.824284 2.446131 5.092843 7.085948 6.106302 7.172229 2.416235 5.233155 6.318242 8.245902 8.388488 2.840560 1.404941 9.297587 9.357339 2.465789 0.000000 4.669129 6.539287 5.367614 5.378540 7.577775 1.388641 5.562492 7.282369 6.312390 7.547606 2.801623 5.931772 6.927326 8.269627 8.715979 2.461810 2.461003 9.328357 9.526009 1.430115 1.429517 0.000000 2.910881 4.661448 2.774803 4.441019 2.591674 6.985277 2.192902 3.949119 3.474174 3.455935 3.607611 1.093941 2.155556 5.377654 4.676837 4.760896 3.647515 6.200299 5.905344 5.710457 4.824308 5.750343 0.000000 5.396762 2.411815 6.672777 4.980586 5.931744 9.476273 4.074815 2.167819 2.679279 3.463656 6.305277 4.899887 4.657601 1.093454 3.926782 6.153504 7.499105 2.178702 3.450427 7.253781 8.423851 8.328424 5.973470 0.000000 6.757992 5.882700 7.303235 7.581395 2.676063 10.154554 4.917143 3.476394 4.705226 2.204057 7.432345 4.165768 2.784677 3.930893 1.098029 7.916649 7.867279 3.436693 2.150216 8.755635 8.711954 9.133691 4.877465 5.024200 0.000000 2.954082 3.473486 4.430515 2.678942 6.933143 4.621693 3.695474 5.011357 3.821918 5.865320 2.178921 4.799778 5.765242 5.702351 7.116798 1.094596 3.456584 6.968669 7.592104 2.179333 3.934584 3.459225 5.169188 5.435713 7.884231 0.000000 2.919767 5.886422 2.576175 4.379653 5.565452 4.627129 3.948589 6.254731 5.244184 6.206607 2.173423 3.873268 5.123804 7.579485 7.508496 3.453068 1.095016 8.645343 8.611197 3.933842 2.185258 3.462254 3.191948 7.858782 7.790707 4.345722 0.000000 7.509285 4.840045 8.633655 7.376878 6.286517 11.197846 5.866915 3.449084 4.654411 3.952107 8.334527 6.200741 5.397072 2.165808 3.438710 8.241046 9.361561 1.094912 2.188870 9.199425 10.214087 10.150331 7.276954 2.519265 4.330280 7.646579 9.646189 0.000000 8.018623 6.136746 8.861398 8.392424 5.029354 11.464350 6.160174 3.935614 5.382152 3.455200 8.761575 5.903380 4.686226 3.435916 2.164045 8.938449 9.484239 2.188917 1.095273 9.806581 10.306305 10.464251 6.831631 4.354432 2.467541 8.626263 9.590965 2.515754 0.000000 4.999432 5.841633 6.184140 5.077945 8.303091 2.688589 5.736346 6.976821 6.012292 7.591891 3.412151 6.496114 7.374005 7.641104 8.703049 2.167668 3.935453 8.735090 9.216941 1.095945 3.459867 2.191599 6.666548 7.460461 9.320427 2.509144 5.029585 9.379447 10.154326 0.000000 4.985609 7.543970 5.025723 6.158225 7.200432 2.688722 5.909952 7.927794 7.013816 7.865883 3.412923 5.848135 6.887816 9.140495 9.033456 3.936396 2.168196 10.135396 10.082640 3.459925 1.095888 2.191024 5.281944 9.388268 9.246546 5.030293 2.518562 11.083645 10.995042 4.367709 0.000000 2.566077 1.038446 3.958173 1.584062 6.086109 7.412833 2.529846 3.282946 1.972205 4.477002 3.687510 3.940373 4.712953 3.825722 5.731917 3.695686 5.015603 5.222551 6.036451 5.049975 6.081311 6.112428 4.642993 3.423683 6.668042 2.983365 5.389506 5.871697 7.115402 5.475960 7.093488 0.000000 6.017761 6.112540 6.167239 7.173348 0.988544 9.529980 4.400919 4.001052 4.761058 2.581467 6.707893 3.210911 1.991451 4.985375 2.561289 7.501073 6.862544 4.955535 3.915591 8.340353 7.773123 8.473339 3.535282 6.009380 1.984764 7.690775 6.551815 5.974194 4.410137 9.094491 8.154898 6.649258 0.000000 6.635993 8.605901 7.087750 7.442081 8.940379 1.016099 7.479615 9.155642 8.295980 9.249120 4.793111 7.625002 8.526971 10.156817 10.312115 4.556865 4.056841 11.113864 11.180336 3.372534 2.660280 2.100572 7.293505 10.284232 10.586601 5.517930 4.789115 11.940788 12.044267 3.702145 2.469056 8.209218 9.826554 0.000000 6.639824 8.060035 7.443991 7.108983 9.313596 1.016084 7.425107 8.840994 7.975705 9.156876 4.792596 7.831075 8.687250 9.649538 10.197666 4.056495 4.556235 10.628541 10.877689 2.660019 3.372338 2.100628 7.732403 9.633193 10.611966 4.781322 5.522222 11.342795 11.745620 2.468549 3.702242 7.698981 10.149816 1.742618 0.000000 C16H13NO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.24049999999977 AuxInfo=1/0/N:19,18,15,14,20,21,16,17,12,22,11,10,8,13,7,9,6,5,2,3,4,1/E:(5,6)(7,8)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:35SOO1O1ONC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;s1;;;s1;;s2s7s8;s8;s1;s7;s5s10s12;s8;s10;s11;s11;s14;s15s18;s16;s17;s6s20s21;s12;s14;s15;s16;s17;s18;s19;s20;s21;s2;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4388655 0.1449905 0.1415353 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 67661 LenC2= 11218 LenP2D= 35261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.06D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 241 241 241 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1369.12510644155 -1368.61749245772 0.507613983838 -1369.13069106085 -0.513198603136 -1369.21855218723 -0.087861126377 -1369.55645221173 -0.337900024505 -1369.69394478509 -0.137492573356 -1369.76631815042 -0.072373365326 -1369.76937374055 -0.003055590136 -1369.77127494925 -0.001901208700 -1369.77145466546 -0.000179716207 -1369.77148543102 -0.000030765560 -1369.77148928149 -0.000003850477 -1369.77163687917 -0.000147597677 -1369.77163638572 0.000000493450 -1369.77163725060 -0.000000864879 -1369.77163733783 -0.000000087232 -1369.77163752427 -0.000000186440 -1369.77163753030 -0.000000006029 -1369.77163753072 -0.000000000418 -1369.77163753081 -0.000000000094 -1369.77163753085 -0.000000000038 -1369.77163753083 0.000000000023 -1369.77163753 22 1.364067296084e+03 -6.931992324206e+03 2.338695552439e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916497. IVT= 215632 IEndB= 215632 NGot= 939524096 MDV= 414898160 LenX= 414898160 LenY= 414833203 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532711441. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 7.42D+02 1.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.42D+02 2.00D+00. 105 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.22D+00 9.39D-02. 105 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 1.13D-03 2.53D-03. 92 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.66D-07 3.32D-05. 21 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.61D-11 5.26D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 7.99D-15 8.92D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 536 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 319.925 -13.838 200.545 -17.334 24.059 183.643 540.267 -39.097 499.637 -66.948 110.579 422.783 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3278.800S 2018-02-27T15:28:47.000+01:00 -88.29687 -18.79841 -18.77777 -18.76335 -18.76332 -14.03446 -9.98643 -9.98060 -9.97563 -9.95292 -9.95118 -9.93698 -9.93633 -9.93524 -9.93175 -9.92696 -9.92653 -9.92534 -9.92225 -9.92217 -9.91684 -9.91494 -7.88854 -5.90849 -5.90651 -5.90556 -0.97689 -0.97528 -0.95610 -0.87604 -0.86851 -0.80774 -0.79518 -0.76784 -0.71736 -0.70685 -0.70390 -0.69348 -0.67207 -0.63827 -0.59025 -0.58595 -0.58070 -0.56129 -0.54782 -0.52095 -0.50523 -0.49930 -0.49235 -0.48465 -0.46156 -0.45034 -0.42893 -0.42128 -0.41702 -0.40911 -0.40782 -0.40200 -0.39402 -0.39030 -0.38713 -0.38243 -0.37034 -0.36687 -0.34754 -0.33738 -0.33036 -0.32368 -0.32099 -0.31477 -0.30511 -0.30199 -0.26854 -0.25275 -0.25033 -0.24414 -0.24380 -0.24046 -0.23841 -0.23230 -0.20205 -0.18058 -0.08482 -0.07268 -0.06367 -0.06094 -0.05489 -0.01664 -0.00743 0.00255 0.00643 0.02411 0.03886 0.04798 0.08322 0.08451 0.09357 0.09587 0.11278 0.11607 0.12523 0.13181 0.13803 0.14008 0.14504 0.14806 0.16362 0.16695 0.18023 0.19036 0.19876 0.20247 0.21516 0.22498 0.23401 0.24026 0.24594 0.24816 0.25543 0.25971 0.26597 0.27023 0.28257 0.28691 0.29105 0.30599 0.31346 0.32275 0.32888 0.33005 0.33192 0.33573 0.34149 0.34445 0.35331 0.35947 0.36511 0.36673 0.37162 0.37854 0.37988 0.38530 0.39113 0.39451 0.39509 0.40223 0.40590 0.41041 0.41833 0.42111 0.42428 0.42770 0.43927 0.44740 0.45320 0.46811 0.47725 0.48906 0.49074 0.49500 0.51213 0.52213 0.53500 0.56017 0.56957 0.57381 0.58876 0.60020 0.60408 0.60814 0.62013 0.62712 0.63782 0.64069 0.65914 0.66894 0.68866 0.69562 0.70734 0.71041 0.73620 0.74481 0.75135 0.77628 0.77711 0.78620 0.78833 0.80044 0.81161 0.83241 0.86345 0.87217 0.88843 0.89529 0.90363 0.92270 0.93134 0.94232 0.95234 0.96785 0.98000 0.99130 0.99683 1.01454 1.02335 1.03919 1.04903 1.05966 1.10230 1.12084 1.13040 1.13878 1.15600 1.17165 1.18225 1.19529 1.20978 1.24282 1.31401 1.32609 1.36267 1.37731 1.44881 1.45622 1.47900 1.53809 1.71741 1.78721 5.06940 5.13097 5.18703 7.47339 22.22589 22.26890 22.46332 22.51477 22.55079 22.56146 22.56663 22.59551 22.61293 22.65917 22.67850 22.68627 22.71776 22.74669 22.76029 22.78702 31.46722 41.44022 41.45889 41.51442 41.56047 191.73608 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.835192 -0.412419 -0.509518 -0.571200 -0.419855 -0.687230 -0.236591 0.270099 0.091130 0.347160 -0.059008 -0.430038 0.088738 -0.377869 -0.371919 -0.202872 -0.229764 -0.236117 -0.252926 -0.392407 -0.392426 0.515207 0.288767 0.290831 0.201671 0.270834 0.278198 0.236216 0.231586 0.231680 0.231834 0.384346 0.357027 0.315917 0.315725 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O O O N C C C C C C C C C C C C C C C C 0.835192 -0.028074 -0.509518 -0.571200 -0.062828 -0.055588 -0.236591 0.270099 0.091130 0.347160 -0.059008 -0.141271 0.088738 -0.087037 -0.170248 0.067962 0.048434 0.000099 -0.021339 -0.160727 -0.160592 0.515207 0.00000 -7.50147211e-01 1.99882184e+00 -2.39884210e+00 3.19925149e+02 -1.38380580e+01 2.00544610e+02 -1.73342581e+01 2.40590943e+01 1.83643175e+02 -6.6308 -5.6060 -0.0023 -0.0013 0.0007 5.7983 15.6417 27.5566 33.2777 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2162 27.5297 33.2179 73.9586 114.6933 126.9967 130.2176 158.9507 173.7023 203.7300 212.0289 223.7927 242.0381 267.7807 291.4324 304.7329 329.3628 355.2191 386.3571 405.2326 411.4027 412.5244 415.9772 426.0421 433.1861 442.2899 470.4844 491.7683 512.8483 520.8033 568.3583 601.8727 612.1952 613.4659 622.9874 660.5880 703.6301 715.8801 727.1086 760.8473 770.5017 796.3298 808.1207 813.2026 815.9233 835.8026 859.2716 881.8639 885.7366 909.8325 949.3484 963.9026 964.0114 981.0144 1001.8968 1022.0153 1022.4520 1047.1577 1051.5024 1056.2799 1132.7548 1141.7092 1147.8328 1179.8636 1184.6963 1203.9932 1266.9555 1276.8828 1299.8748 1323.1849 1327.1782 1385.8046 1399.3603 1416.8791 1430.7538 1433.3651 1440.3902 1489.9837 1495.4045 1524.8710 1577.6180 1586.5074 1608.7931 1614.0822 1630.3645 1649.3819 2716.3875 3102.1295 3135.1967 3137.1489 3139.8250 3159.0450 3161.1375 3165.3312 3166.0164 3178.1834 3562.3147 3585.8736 3701.1515 6.4078 6.3860 3.7270 5.9861 4.6867 6.7463 3.8801 7.2351 5.7448 1.6085 7.4432 6.7882 5.8361 6.1698 5.9915 5.1824 5.9430 6.8355 5.4876 3.8872 1.7526 1.3654 4.3760 3.3095 1.4878 5.4693 7.9203 6.3546 4.7105 2.9629 5.5216 5.5441 4.2164 4.6340 6.8404 4.6504 6.1273 3.3661 9.6784 8.2020 1.4453 2.5136 4.8111 5.2030 1.2837 1.8100 1.4895 1.8104 1.9781 2.2153 1.3618 1.3585 1.3636 4.8121 1.3401 3.4393 1.5130 2.7472 2.5604 3.8868 1.1940 1.3215 1.5867 1.1106 1.1187 1.9615 1.7720 3.3493 1.2980 2.6257 2.3378 2.9608 5.3506 6.7278 2.8750 3.7548 2.6010 2.8543 1.8355 4.0159 4.6300 7.3515 6.9330 4.8452 6.1061 1.2218 1.0709 1.0880 1.0890 1.0888 1.0888 1.0948 1.0955 1.0942 1.0939 1.0976 1.0453 1.0658 1.1040 0.0009 0.0029 0.0024 0.0193 0.0363 0.0641 0.0388 0.1077 0.1021 0.0393 0.1972 0.2003 0.2014 0.2607 0.2998 0.2835 0.3798 0.5082 0.4826 0.3761 0.1748 0.1369 0.4461 0.3539 0.1645 0.6304 1.0330 0.9054 0.7300 0.4735 1.0509 1.1833 0.9310 1.0275 1.5642 1.1956 1.7874 1.0164 3.0148 2.7975 0.5055 0.9391 1.8512 2.0272 0.5035 0.7450 0.6480 0.8295 0.9143 1.0804 0.7231 0.7437 0.7466 2.7286 0.7926 2.1166 0.9319 1.7748 1.6679 2.5550 0.9027 1.0149 1.2317 0.9109 0.9251 1.6753 1.6759 3.2174 1.2922 2.7085 2.4261 3.3501 6.1732 7.9577 3.4676 4.5451 3.1795 3.7335 2.4184 5.5017 6.7895 10.9021 10.5724 7.4372 9.5628 1.9584 4.6556 6.1688 6.3067 6.3133 6.3241 6.4372 6.4498 6.4593 6.4605 6.5322 7.8157 8.0743 8.9106 1.0321 1.9143 0.0945 0.8823 0.9213 1.4418 10.7116 0.7856 4.1867 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