Gaussian 09 GINC-KIMIK2109 CBGUSER 000146931 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31594.inp" -scrdir="/scratch/" chk=000146931.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146931 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 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 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 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 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 10 11 12 12 13 13 14 14 14 6 7 10 15 15 5 6 9 7 16 17 11 18 19 9 10 12 20 11 21 13 14 15 22 23 24 25 1.3712 1.4474 1.411 1.3857 1.2261 1.4797 1.3857 1.387 1.5293 1.0947 1.0929 1.3776 1.0949 1.0976 1.4043 1.4059 1.4702 1.0855 1.3974 1.084 1.3404 1.501 1.4721 1.0859 1.0953 1.0953 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 10 5 5 6 4 4 4 7 7 16 1 1 4 1 1 1 5 5 18 9 9 10 4 4 8 2 2 8 6 6 10 8 8 13 12 12 15 12 12 12 23 23 24 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 7 15 6 9 9 7 16 17 16 17 17 4 11 11 5 18 19 18 19 19 10 12 12 8 20 20 8 11 11 10 21 21 13 14 14 15 22 22 23 24 25 24 25 25 3 13 13 103.7135 121.7314 109.3121 129.4131 121.1944 99.0549 110.2598 113.9511 111.1498 111.8926 110.1264 113.4906 124.7302 121.7718 109.1553 109.307 107.6835 111.5816 111.0846 107.9339 118.2548 123.3329 118.4113 118.9597 119.1494 121.8898 120.8756 116.2683 122.8559 116.9582 121.5112 121.5301 119.0985 119.872 121.0294 123.174 120.8892 115.9368 110.8095 110.8154 111.9081 108.9319 107.1077 107.1044 122.0623 116.7089 121.2287 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 15 15 10 10 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 1 1 4 4 10 10 12 12 9 9 12 12 9 9 10 10 2 2 8 8 8 8 14 14 8 8 8 13 13 13 12 12 22 22 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 6 6 7 7 7 10 10 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 4 11 5 18 19 8 11 3 13 7 16 17 7 16 17 1 11 1 11 8 20 8 20 1 18 19 1 18 19 1 18 19 10 21 10 21 4 20 4 20 2 11 2 11 13 14 13 14 6 21 6 21 15 22 15 22 23 24 25 23 24 25 2 3 2 3 12.4624 -168.5131 -22.0356 -144.3309 98.6592 -0.0913 -179.9448 -179.8319 0.1626 -14.6622 101.9712 -133.6052 168.6246 -74.742 49.6815 2.1369 -176.9201 179.1687 0.1117 176.9083 -2.716 0.5348 -179.0894 22.418 143.3352 -96.1737 -93.5346 27.3826 147.8737 142.8868 -96.196 24.2951 -179.5576 0.6726 -0.61 179.6202 -0.641 178.9726 179.7322 -0.6542 -179.7099 0.1337 -0.0644 179.7792 179.7667 -0.3015 0.1405 -179.9277 -179.6625 0.1073 0.4872 -179.7431 -0.067 179.9572 -179.998 0.0262 60.7469 -60.3045 -179.7787 -119.3227 119.6259 0.1517 -0.0833 179.9113 179.8936 -0.1118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5637 LenP2D= 19475. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.74D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00753 0.01369 0.01548 0.01631 0.01683 0.01775 0.01813 0.01995 0.02013 0.02146 0.02182 0.02218 0.02257 0.02263 0.04417 0.04599 0.04939 0.05258 0.06132 0.07195 0.07227 0.08185 0.09044 0.11283 0.11560 0.11921 0.15268 0.16003 0.16008 0.16017 0.16039 0.16319 0.21765 0.23036 0.23635 0.24062 0.24648 0.24979 0.25017 0.25148 0.26211 0.29293 0.29828 0.30583 0.32430 0.33993 0.34176 0.34201 0.34213 0.34248 0.34352 0.34600 0.34745 0.35281 0.35421 0.35646 0.35697 0.38021 0.39982 0.42357 0.42955 0.45102 0.46173 0.47626 0.48909 0.50566 0.55923 0.88921 RFO step: Lambda=-4.46642096D-08. 1 2 0.00019603 0.00000005 0.00000063 0.00000063 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 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 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 2.63854 2.85097 2.63932 2.76313 2.35485 2.87896 2.69063 2.63472 2.94528 2.09004 2.08571 2.64564 2.07944 2.08650 2.70427 2.70976 2.75460 2.06828 2.66954 2.06250 2.61602 2.86074 2.75029 2.06604 2.09072 2.09064 2.08192 1.86582 2.12201 1.89543 2.29993 2.08710 1.78866 1.93588 1.97270 1.94350 1.94458 1.87915 1.97337 2.16441 2.14537 1.86375 1.85946 1.86139 1.99177 1.96021 1.91882 2.06193 2.15764 2.06361 2.09565 2.10245 2.08508 2.12175 2.01969 2.14173 2.03456 2.14409 2.10452 2.08524 2.09678 2.10117 2.16186 2.11410 2.00723 1.94049 1.94054 1.93847 1.87046 1.88545 1.88573 2.03736 2.01190 2.23393 0.13317 -3.01751 -0.24142 -2.37652 1.85772 0.00044 3.13718 3.14154 -0.00020 -0.17677 1.89911 -2.27169 3.00698 -1.20033 0.91206 0.03382 -3.09880 3.13927 0.00665 3.09571 -0.04194 0.00006 -3.13759 0.25026 2.30000 -1.78425 -1.82025 0.22948 2.42841 2.36462 -1.86883 0.33011 -3.13790 0.00934 -0.00626 3.14097 -0.00643 3.13126 3.13700 -0.00850 -3.13997 0.00682 -0.00011 -3.13650 3.13930 -0.00189 -0.00046 3.14153 -3.13726 -0.00118 -0.00058 3.13550 0.00072 -3.14106 -3.14127 0.00013 1.04220 -1.04036 -3.14087 -2.09899 2.10163 0.00112 -0.00038 3.14104 3.14138 -0.00038 -0.00003 0.00011 0.00000 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 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 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00051 0.00005 -0.00036 0.00001 -0.00013 -0.00001 -0.00001 -0.00019 0.00000 0.00000 -0.00002 -0.00001 -0.00005 0.00003 -0.00010 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00009 -0.00003 0.00000 -0.00001 -0.00001 -0.00006 -0.00001 0.00004 -0.00005 0.00001 0.00016 0.00000 -0.00008 -0.00001 0.00002 -0.00007 0.00004 0.00001 -0.00005 -0.00007 -0.00010 -0.00023 0.00007 0.00029 -0.00001 0.00002 -0.00004 0.00002 -0.00001 0.00007 -0.00006 0.00002 0.00002 -0.00003 0.00006 -0.00003 -0.00003 -0.00007 0.00006 0.00002 -0.00003 -0.00006 0.00009 0.00006 0.00004 -0.00001 0.00001 -0.00005 -0.00005 0.00012 0.00007 -0.00019 -0.00025 -0.00019 0.00042 0.00043 0.00060 0.00001 0.00001 0.00007 -0.00006 0.00024 0.00031 0.00016 0.00008 0.00015 0.00000 -0.00003 -0.00009 0.00010 0.00005 0.00015 0.00016 -0.00003 -0.00002 -0.00040 -0.00053 -0.00024 -0.00048 -0.00061 -0.00032 -0.00040 -0.00053 -0.00024 -0.00009 -0.00008 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00009 -0.00005 -0.00002 -0.00009 -0.00005 0.00004 -0.00003 0.00001 0.00007 -0.00007 0.00003 -0.00011 -0.00005 0.00010 0.00000 0.00000 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00003 0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00004 0.00000 -0.00005 0.00005 -0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00002 -0.00007 -0.00005 0.00005 0.00002 0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00005 -0.00005 -0.00005 0.00000 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00009 -0.00007 0.00012 0.00009 0.00013 -0.00005 -0.00001 -0.00005 0.00007 0.00005 0.00005 0.00006 0.00006 0.00005 0.00007 0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00000 -0.00004 0.00001 -0.00010 -0.00015 -0.00007 -0.00013 -0.00018 -0.00009 -0.00012 -0.00017 -0.00008 -0.00001 -0.00002 0.00001 0.00000 0.00008 0.00003 0.00006 0.00001 -0.00004 -0.00008 -0.00002 -0.00006 0.00009 -0.00011 0.00006 -0.00013 0.00000 0.00001 0.00004 0.00005 -0.00004 -0.00011 0.00015 0.00009 0.00011 0.00012 0.00011 -0.00008 -0.00007 -0.00009 -0.00002 0.00011 0.00004 0.00017 -0.00008 0.00061 0.00005 -0.00037 0.00000 -0.00008 -0.00003 0.00000 -0.00021 0.00000 0.00001 0.00001 0.00000 -0.00005 0.00000 -0.00007 0.00005 -0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00010 -0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00003 0.00004 -0.00010 0.00006 0.00016 0.00003 -0.00010 -0.00003 0.00002 -0.00007 0.00009 0.00000 -0.00009 -0.00005 -0.00018 -0.00028 0.00012 0.00031 0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00006 0.00003 0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00003 -0.00004 0.00013 0.00005 -0.00019 -0.00034 -0.00027 0.00053 0.00051 0.00072 -0.00004 0.00000 0.00002 0.00001 0.00030 0.00036 0.00023 0.00014 0.00020 0.00007 -0.00002 -0.00009 0.00011 0.00004 0.00010 0.00016 -0.00007 -0.00001 -0.00051 -0.00068 -0.00031 -0.00061 -0.00079 -0.00041 -0.00052 -0.00070 -0.00032 -0.00009 -0.00010 -0.00002 -0.00003 0.00008 0.00002 0.00005 -0.00002 -0.00001 -0.00005 0.00002 -0.00002 0.00007 -0.00006 0.00004 -0.00010 -0.00001 -0.00001 0.00003 0.00003 -0.00008 -0.00009 0.00006 0.00004 0.00010 0.00003 0.00006 -0.00004 -0.00011 -0.00008 0.00005 0.00004 0.00007 0.00006 2.63846 2.85159 2.63936 2.76276 2.35485 2.87888 2.69061 2.63473 2.94507 2.09003 2.08572 2.64565 2.07943 2.08645 2.70427 2.70968 2.75465 2.06827 2.66952 2.06250 2.61600 2.86071 2.75039 2.06603 2.09071 2.09064 2.08192 1.86574 2.12204 1.89547 2.29983 2.08716 1.78881 1.93591 1.97261 1.94347 1.94460 1.87909 1.97346 2.16442 2.14527 1.86371 1.85928 1.86111 1.99189 1.96052 1.91883 2.06194 2.15763 2.06362 2.09562 2.10249 2.08507 2.12175 2.01970 2.14173 2.03461 2.14404 2.10452 2.08518 2.09681 2.10120 2.16183 2.11409 2.00727 1.94049 1.94058 1.93846 1.87049 1.88542 1.88570 2.03749 2.01195 2.23374 0.13283 -3.01778 -0.24089 -2.37601 1.85844 0.00040 3.13718 3.14156 -0.00019 -0.17647 1.89947 -2.27146 3.00712 -1.20013 0.91213 0.03381 -3.09889 3.13938 0.00669 3.09581 -0.04178 -0.00002 -3.13760 0.24976 2.29931 -1.78456 -1.82087 0.22869 2.42800 2.36410 -1.86953 0.32979 -3.13800 0.00923 -0.00628 3.14095 -0.00635 3.13127 3.13704 -0.00852 -3.13998 0.00677 -0.00009 -3.13653 3.13938 -0.00196 -0.00041 3.14144 -3.13727 -0.00118 -0.00056 3.13553 0.00064 -3.14115 -3.14121 0.00018 1.04230 -1.04033 -3.14081 -2.09903 2.10152 0.00104 -0.00033 3.14108 3.14145 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000013 0.001028 0.000196 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.132597e-08 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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 8 8 9 10 11 12 12 13 13 14 14 14 6 7 10 15 15 5 6 9 7 16 17 11 18 19 9 10 12 20 11 21 13 14 15 22 23 24 25 1.3963 1.5087 1.3967 1.4622 1.2461 1.5235 1.4238 1.3942 1.5586 1.106 1.1037 1.4 1.1004 1.1041 1.431 1.4339 1.4577 1.0945 1.4127 1.0914 1.3843 1.5138 1.4554 1.0933 1.1064 1.1063 1.1017 -DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 10 5 5 6 4 4 4 7 7 16 1 1 4 1 1 1 5 5 18 9 9 10 4 4 8 2 2 8 6 6 10 8 8 13 12 12 15 12 12 12 23 23 24 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 7 15 6 9 9 7 16 17 16 17 17 4 11 11 5 18 19 18 19 19 10 12 12 8 20 20 8 11 11 10 21 21 13 14 14 15 22 22 23 24 25 24 25 25 3 13 13 106.9036 121.5824 108.6004 131.7764 119.5819 102.4825 110.9179 113.0276 111.3542 111.4164 107.6676 113.0657 124.0116 122.9205 106.7851 106.5392 106.6501 114.1199 112.3118 109.9402 118.14 123.6238 118.2362 120.0719 120.4617 119.4661 121.5675 115.7196 122.7122 116.5715 122.8474 120.5803 119.4755 120.1365 120.388 123.8652 121.1292 115.0056 111.1819 111.185 111.0659 107.1693 108.0282 108.0444 116.7322 115.2733 127.9946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 6 6 6 15 15 10 10 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 16 16 16 17 17 17 1 1 4 4 10 10 12 12 9 9 12 12 9 9 10 10 2 2 8 8 8 8 14 14 8 8 8 13 13 13 12 12 22 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 6 6 7 7 7 10 10 15 15 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 4 11 5 18 19 8 11 3 13 7 16 17 7 16 17 1 11 1 11 8 20 8 20 1 18 19 1 18 19 1 18 19 10 21 10 21 4 20 4 20 2 11 2 11 13 14 13 14 6 21 6 21 15 22 15 22 23 24 25 23 24 25 2 3 2 7.6298 -172.8905 -13.8326 -136.1648 106.4393 0.0253 179.7472 179.9969 -0.0117 -10.128 108.8108 -130.1583 172.2871 -68.774 52.2569 1.938 -177.5482 179.8671 0.3809 177.371 -2.4028 0.0033 -179.7706 14.339 131.78 -102.2302 -104.2929 13.1481 139.1379 135.4829 -107.0761 18.9137 -179.7887 0.5349 -0.3589 179.9646 -0.3683 179.4078 179.7367 -0.4872 -179.907 0.3907 -0.0062 -179.7085 179.8688 -0.1085 -0.0261 179.9966 -179.7518 -0.0675 -0.0334 179.6509 0.041 -179.9695 -179.9817 0.0077 59.7138 -59.6084 -179.9586 -120.2633 120.4145 0.0643 -0.022 179.9682 179.988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.818135 0.000000 7.104054 2.286307 0.000000 2.305484 4.151913 6.239536 0.000000 2.426139 5.607618 7.717792 1.479688 0.000000 1.371195 3.635782 5.897178 1.385749 2.337951 0.000000 1.447391 5.839839 8.088076 2.289180 1.529255 2.217230 0.000000 4.149744 2.450177 4.087336 2.404602 3.828902 2.785078 4.610942 0.000000 3.605450 3.715278 5.490274 1.387027 2.592190 2.415614 3.656129 1.404296 0.000000 3.664047 1.410954 3.568525 2.741586 4.202505 2.365552 4.533729 1.405921 2.412038 0.000000 2.435198 2.385109 4.671379 2.414190 3.653773 1.377577 3.553147 2.461927 2.829540 1.397401 0.000000 5.619716 2.830711 3.575298 3.778797 5.115540 4.253529 6.033368 1.470227 2.530348 2.470860 3.779713 0.000000 6.363486 2.433277 2.354087 4.827259 6.246944 5.003404 6.994302 2.423842 3.724306 2.791784 4.187817 1.340406 0.000000 6.516789 4.331709 4.828585 4.378725 5.460642 5.209662 6.637882 2.571547 2.992247 3.843910 5.032069 1.501004 2.474659 0.000000 6.073736 1.385706 1.226071 5.044352 6.522495 4.806014 6.970021 2.861371 4.264207 2.442859 3.677050 2.474481 1.472071 3.855695 0.000000 2.973189 6.071474 8.131554 2.123596 1.094701 2.948015 2.178309 4.256856 3.021266 4.691987 4.194503 5.461335 6.611056 5.704228 6.940628 0.000000 3.305379 6.242695 8.257516 2.167255 1.092931 3.190921 2.186212 4.268182 2.936548 4.841891 4.445167 5.408993 6.618720 5.527438 7.047185 1.793386 0.000000 2.083685 6.730077 8.992601 3.200842 2.183864 3.104004 1.094921 5.545646 4.552700 5.448126 4.401013 6.962721 7.931864 7.523252 7.888397 2.376500 2.785909 0.000000 2.065135 6.213199 8.427554 2.856309 2.179679 2.778879 1.097594 5.036129 4.115692 4.952706 3.995596 6.418790 7.362257 7.001348 7.330447 3.039783 2.370770 1.773039 0.000000 4.442760 4.623073 6.164097 2.137456 2.862293 3.389128 4.196780 2.181921 1.085450 3.413542 3.914244 2.802484 4.127599 2.675721 4.953911 3.137583 2.893409 5.010769 4.613578 0.000000 2.732873 2.611112 4.782007 3.401220 4.487343 2.152581 4.073274 3.444903 3.913486 2.170698 1.083956 4.641521 4.814365 5.985763 3.996238 5.007279 5.317857 4.805782 4.455828 4.998119 0.000000 7.440395 3.392309 2.583701 5.823881 7.206584 6.076403 8.028424 3.426426 4.635797 3.876552 5.271472 2.114353 1.085936 2.695029 2.178215 7.535959 7.511744 8.965544 8.381926 4.872035 5.868101 0.000000 6.498040 4.829200 5.487592 4.306785 5.228149 5.260063 6.525524 2.876583 2.976152 4.190983 5.249790 2.149583 3.190788 1.095262 4.485940 5.266477 5.335144 7.301027 7.017627 2.469339 6.241298 3.447110 0.000000 6.495948 4.829921 5.489083 4.300963 5.243967 5.255063 6.441549 2.873625 2.974078 4.189712 5.248865 2.149660 3.192554 1.095266 4.487273 5.614676 5.107257 7.363126 6.659111 2.477850 6.242100 3.450255 1.782587 0.000000 7.554198 4.850479 4.834522 5.458347 6.556355 6.224355 7.723663 3.497473 4.074829 4.633743 5.916819 2.163636 2.604174 1.095836 4.076163 6.780853 6.604185 8.614215 8.071046 3.757958 6.804015 2.356855 1.762553 1.762519 0.000000 1.3455061 0.3975587 0.3091208 -9.97475 -9.96497 -9.94346 -9.93270 -9.92667 -9.92466 -9.92447 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0.92979 0.95749 0.97864 0.98158 0.99412 1.02388 1.04342 1.05388 1.07311 1.07562 1.12022 1.12588 1.13677 1.16684 1.17109 1.21627 1.28180 1.31460 1.33670 1.38382 1.40744 1.66356 1.74205 1.79937 22.25886 22.44753 22.49797 22.51589 22.55686 22.58793 22.61192 22.64064 22.69086 22.72545 22.74590 22.80820 41.50691 41.55925 41.56995 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 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 -18.82252 -18.81054 -18.74452 -10.02338 -9.98824 -9.97475 -9.96497 -9.94346 -9.93270 -9.92667 -9.92466 -9.92447 -9.91844 -9.91274 -9.90894 -1.02855 -1.01991 -0.94973 -0.81725 -0.77366 -0.75406 -0.70054 -0.69126 -0.66724 -0.61212 -0.59592 -0.57416 -0.54917 -0.51102 -0.48813 -0.47791 -0.46830 -0.43640 -0.42405 -0.41807 -0.41073 -0.39706 -0.39470 -0.37662 -0.37392 -0.36673 -0.36402 -0.35457 -0.35081 -0.33616 -0.31701 -0.31408 -0.29927 -0.29767 -0.25114 -0.23001 -0.21905 -0.20090 -0.08575 -0.05185 -0.02904 0.04112 0.05087 0.05570 0.06861 0.08539 0.09058 0.10606 0.10816 0.12752 0.13292 0.13697 0.15093 0.15428 0.15670 0.16493 0.17227 0.18066 0.18853 0.20045 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|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 1.13233 0.85931 0.95123 0.89073 0.98450 1.15596 1.30260 0.16429 0.32975 0.44282 1.13230 0.85934 0.94886 0.88236 0.99127 1.22498 1.23820 0.11075 0.37716 0.45428 1.13249 0.85917 0.97582 0.84730 1.10860 1.26489 1.01855 0.25859 0.37086 0.36675 1.17423 0.81387 0.75034 0.37192 0.92590 0.91315 0.81588 -0.05225 -0.15743 0.22218 1.17416 0.81419 0.72506 0.62984 0.87616 0.90458 0.94517 0.09631 0.13819 0.25955 1.17435 0.81379 0.77666 0.28164 0.83644 0.93500 0.81822 -0.04967 -0.02792 0.18150 1.17434 0.81411 0.74754 0.60788 0.88125 0.76563 0.97019 0.11158 0.05676 0.20093 1.17421 0.81383 0.74541 0.45183 0.92528 0.90494 0.83046 -0.07674 -0.25928 0.23010 1.17429 0.81390 0.74453 0.59713 0.92324 0.95141 0.77390 0.15538 0.20799 0.24005 1.17439 0.81378 0.76963 0.34324 0.81021 0.91338 0.82682 -0.04021 -0.04155 0.19613 1.17420 0.81408 0.74171 0.55525 0.90438 0.96207 0.81789 0.13400 0.19449 0.23835 1.17442 0.81384 0.76459 0.32539 0.93097 0.92265 0.72874 -0.14652 -0.11653 0.20611 1.17430 0.81398 0.74933 0.57026 0.96328 0.89209 0.79978 0.16263 0.14733 0.24915 1.17414 0.81428 0.72406 0.72536 0.94681 0.87658 0.93273 0.26050 0.14821 0.21017 1.17449 0.81395 0.80056 0.21512 0.81075 0.91567 0.76905 0.06465 0.16416 0.16055 0.51511 0.23359 0.51396 0.23771 0.51891 0.24928 0.51877 0.25679 0.51985 0.21673 0.50926 0.19768 0.51386 0.22464 0.51116 0.24867 0.51110 0.24859 0.51256 0.24285 5.4131 -6.0365 -0.2321 8.1114 -90.8731 -85.6688 -86.6336 7.9665 -1.1256 -0.2071 -3.1479 2.0564 1.0916 7.9665 -1.1256 -0.2071 112.1489 -6.0885 0.5321 5.1034 -68.1180 -3.2564 0.1458 7.0522 -0.1290 -1.3314 -3303.8677 -1027.9915 -109.0921 125.0848 -9.2007 20.8456 2.9552 1.0648 -0.7386 -798.5163 -548.1424 -194.0992 -1.1915 -1.5782 -15.1153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845585 0.000000 7.154056 2.308688 0.000000 2.352565 4.202512 6.333151 0.000000 2.462382 5.693528 7.853191 1.523480 0.000000 1.396256 3.646686 5.938621 1.423822 2.394167 0.000000 1.508671 5.976345 8.260961 2.403453 1.558577 2.334651 0.000000 4.204431 2.470575 4.155587 2.447713 3.925458 2.814202 4.766570 0.000000 3.647838 3.751986 5.583266 1.394236 2.663669 2.435398 3.783170 1.431038 0.000000 3.711197 1.396666 3.590013 2.806563 4.304319 2.392690 4.689588 1.433941 2.457567 0.000000 2.469091 2.378808 4.686145 2.480722 3.740170 1.400010 3.689052 2.498242 2.873233 1.412658 0.000000 5.661776 2.856288 3.675166 3.805667 5.201914 4.270023 6.177311 1.457669 2.546141 2.481688 3.801260 0.000000 6.437265 2.464393 2.429789 4.901490 6.376181 5.053921 7.179036 2.454998 3.786388 2.817842 4.228937 1.384337 0.000000 6.574134 4.370128 4.945203 4.406401 5.553327 5.240812 6.787665 2.575323 3.012426 3.873679 5.072048 1.513840 2.515611 0.000000 6.176053 1.462185 1.246131 5.148518 6.671264 4.886782 7.179625 2.913217 4.342974 2.495544 3.747704 2.505984 1.455392 3.884613 0.000000 3.102819 6.201331 8.302804 2.178852 1.106000 3.068577 2.215349 4.359405 3.078525 4.831820 4.344664 5.541668 6.747049 5.763966 7.115851 0.000000 3.317438 6.323906 8.399430 2.203332 1.103711 3.228905 2.214405 4.371765 3.022897 4.938754 4.515008 5.511959 6.759612 5.648596 7.194098 1.783919 0.000000 2.105261 6.761150 9.053598 3.267408 2.245376 3.145476 1.100390 5.623575 4.628363 5.507786 4.441401 7.030339 8.026312 7.616604 7.995415 2.422338 2.912838 0.000000 2.109445 6.446391 8.706866 3.036795 2.225961 2.946354 1.104128 5.294137 4.334410 5.201728 4.199692 6.674685 7.660905 7.263445 7.647357 3.059844 2.404459 1.805177 0.000000 4.517593 4.649130 6.245037 2.165416 2.970657 3.434039 4.352385 2.187849 1.094489 3.452006 3.967705 2.788835 4.160410 2.657273 5.001936 3.200102 3.036575 5.140548 4.858392 0.000000 2.783438 2.593676 4.761070 3.480055 4.582828 2.192906 4.213781 3.482683 3.964603 2.180733 1.091427 4.662341 4.843928 6.025760 4.055650 5.181882 5.390249 4.849773 4.649671 5.059066 0.000000 7.520973 3.436706 2.684656 5.900342 7.340358 6.133229 8.219011 3.460233 4.700012 3.910180 5.320191 2.162537 1.093304 2.740414 2.158400 7.669371 7.660415 9.067463 8.690442 4.903195 5.905245 0.000000 6.555884 4.880274 5.619444 4.324353 5.309488 5.292027 6.649583 2.887917 2.989485 4.231857 5.298255 2.173957 3.250270 1.106360 4.536532 5.310614 5.452739 7.363670 7.241079 2.442936 6.294114 3.511121 0.000000 6.551050 4.880200 5.620118 4.321566 5.324427 5.287098 6.594942 2.887231 2.989468 4.231389 5.295499 2.173965 3.251137 1.106320 4.537059 5.646500 5.212215 7.485860 6.929992 2.450100 6.290243 3.512616 1.780620 0.000000 7.610103 4.875641 4.938029 5.489686 6.654997 6.253118 7.877983 3.495235 4.098439 4.650489 5.947550 2.168967 2.615389 1.101703 4.070776 6.847419 6.733734 8.708666 8.342177 3.747647 6.830949 2.373394 1.786681 1.786833 0.000000 1.3049782 0.3850743 0.2992250 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5613 LenP2D= 19309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.16D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 165 165 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.800090995417 -687.693642512088 0.106448483329 -687.941355101541 -0.247712589453 -687.993461239055 -0.052106137514 -688.060119462456 -0.066658223401 -688.066473711722 -0.006354249266 -688.067082651412 -0.000608939690 -688.067203623478 -0.000120972066 -688.067217396427 -0.000013772950 -688.067187870406 0.000029526022 -688.067188005669 -0.000000135263 -688.067188159413 -0.000000153744 -688.067188247595 -0.000000088182 -688.067188272577 -0.000000024982 -688.067188274199 -0.000000001622 -688.067188274315 -0.000000000116 -688.067188274344 -0.000000000029 -688.067188274321 0.000000000023 -688.067188274 18 6.858361512428e+02 -3.492392166840e+03 1.175197341328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12967584e+00 -2.37495275e+00 -9.13307841e-02 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 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 0.002168791 0.018592103 0.005537269 0.023090802 0.016982517 0.000213866 -0.024753479 0.032822731 -0.000115228 -0.015572807 -0.027863441 -0.000485349 0.007673988 -0.000561064 0.000329796 -0.014800916 0.011988789 0.001797905 0.044651356 -0.011477604 -0.006699736 -0.019028379 -0.015171158 -0.000277602 0.008391881 -0.001457602 -0.000050600 -0.009226676 0.012245140 0.000739041 -0.009566566 0.016900748 0.000107121 0.030405764 -0.014918653 -0.000057617 -0.018487044 0.020018242 -0.000014395 -0.002320533 -0.001163186 -0.000072258 -0.007460029 -0.045188720 -0.000394346 0.003443154 -0.005635725 0.005580622 0.002683630 -0.005237803 -0.001669942 0.003379412 0.005257701 0.002316381 0.000737419 0.000167287 -0.006503031 -0.002814291 -0.005804191 -0.000177703 -0.002400054 0.005548016 -0.000175738 -0.005558316 0.001319299 -0.000043494 0.005015169 -0.004000866 0.004115470 0.005134399 -0.003919814 -0.003979917 -0.004786675 0.000557253 -0.000020516 0.045188720 0.012769024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.083326941234 -688.083334086767 -0.000007145533 -688.083332622459 0.000001464308 -688.083334220271 -0.000001597812 -688.083334260507 -0.000000040236 -688.083334266312 -0.000000005805 -688.083334266607 -0.000000000296 -688.083334266632 -0.000000000024 -688.083334266637 -0.000000000005 -688.083334267 9 6.848495346850e+02 -3.461972157450e+03 1.160704294853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248080. IVT= 107680 IEndB= 107680 NGot= 2818572288 MDV= 2712824229 LenX= 2712824229 LenY= 2712794888 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= 14535 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 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 -18.815950 -18.809591 -18.749828 -10.024578 -9.989172 -9.981394 -9.973797 -9.952963 -9.935700 -9.934572 -9.933953 -9.932111 -9.921132 -9.920647 -9.914835 -1.007368 -0.991478 -0.939835 -0.804525 -0.766928 -0.741501 -0.692066 -0.684742 -0.667732 -0.606756 -0.587873 -0.566424 -0.549184 -0.502889 -0.483538 -0.470377 -0.457971 -0.431753 -0.414760 -0.413418 -0.408118 -0.395399 -0.388765 -0.374962 -0.369879 -0.365565 -0.359520 -0.356236 -0.346947 -0.338124 -0.316584 -0.310619 -0.296476 -0.294950 -0.249692 -0.225091 -0.224296 -0.198357 -0.095544 -0.052078 -0.033438 0.023482 0.035171 0.054000 0.064063 0.079465 0.082933 0.098234 0.099945 0.123525 0.124345 0.131038 0.140590 0.145863 0.150839 0.154892 0.165807 0.180533 0.182827 0.197019 0.205539 0.212310 0.224351 0.234764 0.239667 0.241633 0.245763 0.261137 0.266642 0.271839 0.284872 0.291551 0.302939 0.306015 0.310491 0.322105 0.333012 0.341798 0.344135 0.362000 0.367232 0.381494 0.387415 0.390639 0.398724 0.402001 0.415273 0.418475 0.421313 0.434916 0.456106 0.464605 0.479767 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 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 H 1S|2S|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 1.13241 0.85926 0.95411 0.90492 0.96350 1.14268 1.29908 0.18015 0.35452 0.46154 1.13240 0.85925 0.95370 0.90086 0.98348 1.20788 1.22831 0.14142 0.37974 0.45887 1.13254 0.85913 0.97926 0.85519 1.12697 1.21771 1.02705 0.28833 0.34663 0.37264 1.17431 0.81394 0.74809 0.41659 0.90749 0.89450 0.81249 -0.05713 -0.15233 0.22865 1.17423 0.81421 0.72265 0.65906 0.85345 0.89309 0.94099 0.09808 0.14485 0.24653 1.17446 0.81383 0.77623 0.34363 0.82026 0.91878 0.79938 -0.04775 -0.05202 0.18955 1.17447 0.81411 0.74999 0.63373 0.84115 0.75081 0.97519 0.09953 0.06215 0.20799 1.17424 0.81387 0.74279 0.47495 0.91585 0.89313 0.83331 -0.09138 -0.24178 0.23652 1.17433 0.81394 0.74413 0.60616 0.91244 0.94473 0.77003 0.14039 0.20158 0.24699 1.17444 0.81379 0.77107 0.36204 0.81873 0.90797 0.80408 -0.03545 -0.02928 0.19576 1.17424 0.81412 0.74153 0.56311 0.88880 0.95337 0.81965 0.13772 0.17957 0.24761 1.17447 0.81389 0.76409 0.36937 0.92425 0.91552 0.71456 -0.14917 -0.11725 0.20723 1.17431 0.81407 0.74722 0.56106 0.94987 0.88189 0.81010 0.15324 0.12627 0.26521 1.17417 0.81429 0.72249 0.73758 0.94342 0.86830 0.92686 0.26241 0.14703 0.21113 1.17462 0.81391 0.80150 0.24501 0.77866 0.90753 0.76174 0.07152 0.15324 0.16920 0.51044 0.24189 0.51026 0.24595 0.51533 0.24969 0.51491 0.25366 0.51625 0.22780 0.50528 0.20595 0.51013 0.23734 0.50656 0.25377 0.50653 0.25366 0.51011 0.24786 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 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 -0.252173 -0.245899 -0.205447 0.213403 -0.547144 0.263640 -0.309116 0.248489 -0.554711 0.216861 -0.519726 0.383055 -0.483241 -0.807692 0.123069 0.247676 0.243793 0.234978 0.231431 0.255947 0.288764 0.252532 0.239673 0.239808 0.242030 0.00000 2.22239734e+00 -2.51585363e+00 -6.41191397e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6488 -6.3947 -0.1630 8.5339 -87.7958 -86.2366 -87.3030 8.7394 -0.7927 -0.1631 -0.6840 0.8752 -0.1912 8.7394 -0.7927 -0.1631 125.6526 -9.8736 2.2025 7.4536 -70.7780 -1.8603 2.1686 6.8701 0.7110 -0.4480 -3325.2824 -1058.5770 -109.4887 147.8046 3.6606 31.8603 4.7630 10.0571 2.5699 -831.3665 -564.6005 -200.0218 0.7762 2.9980 -13.1009 0 -688.0833343 5.17E-9 3.076E-5 -0.508534,0.6507042,-0.1421702,6.4975143,-0.5893524,-0.1212782 C01 [X(C12H10O3)] 2.2223973 -2.5158536 -0.0641191 @ -0.000097964 0.000086650 0.000006217 -0.000048599 -0.000030811 -0.000000922 0.000016611 -0.000024275 -0.000001594 -0.000005428 0.000018324 0.000004353 -0.000006583 0.000040545 -0.000002653 0.000054103 0.000000423 0.000001700 0.000075128 -0.000164189 -0.000013640 0.000020188 0.000023931 0.000000091 -0.000006845 -0.000018885 -0.000004695 0.000000837 -0.000003696 -0.000004166 -0.000012885 -0.000018646 -0.000000202 -0.000021830 -0.000009891 0.000008174 0.000000417 -0.000015614 -0.000002013 0.000009339 0.000007396 -0.000001140 0.000039379 0.000081942 0.000001929 -0.000000259 -0.000002433 -0.000000479 -0.000003805 -0.000004226 0.000001282 -0.000000474 0.000006623 -0.000002385 -0.000002629 0.000016148 0.000008262 0.000000143 0.000002718 0.000001534 0.000005955 0.000001020 0.000000306 0.000001777 0.000002305 -0.000001046 -0.000006854 0.000003492 0.000000110 -0.000006573 0.000000721 0.000000433 -0.000003147 0.000000425 0.000000544 192.12659999999994 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000146931 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C12H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6254.inp" -scrdir="/scratch/" chk=000146931-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 000146931 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 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 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 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 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| 0.000165 0.000032 0.001156 0.000352 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.549857e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 928.3349969070 170 400 170 53 53 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 25 25 25 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 0 192.12659999999994 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845585 0.000000 7.154056 2.308689 0.000000 2.352565 4.202511 6.333151 0.000000 2.462382 5.693527 7.853190 1.523479 0.000000 1.396257 3.646685 5.938620 1.423822 2.394167 0.000000 1.508670 5.976345 8.260960 2.403453 1.558577 2.334652 0.000000 4.204431 2.470574 4.155587 2.447713 3.925458 2.814201 4.766570 0.000000 3.647838 3.751985 5.583266 1.394237 2.663669 2.435398 3.783171 1.431037 0.000000 3.711197 1.396665 3.590013 2.806563 4.304318 2.392690 4.689588 1.433941 2.457567 0.000000 2.469090 2.378808 4.686146 2.480722 3.740170 1.400009 3.689051 2.498242 2.873233 1.412658 0.000000 5.661777 2.856288 3.675165 3.805667 5.201914 4.270023 6.177312 1.457670 2.546141 2.481689 3.801261 0.000000 6.437266 2.464393 2.429789 4.901490 6.376181 5.053921 7.179037 2.454998 3.786389 2.817842 4.228938 1.384337 0.000000 6.574135 4.370127 4.945202 4.406401 5.553327 5.240812 6.787666 2.575324 3.012426 3.873679 5.072049 1.513840 2.515610 0.000000 6.176053 1.462185 1.246131 5.148518 6.671264 4.886781 7.179625 2.913217 4.342974 2.495545 3.747705 2.505984 1.455392 3.884612 0.000000 3.102820 6.201331 8.302804 2.178853 1.106001 3.068578 2.215350 4.359406 3.078525 4.831821 4.344665 5.541669 6.747050 5.763967 7.115851 0.000000 3.317438 6.323906 8.399430 2.203332 1.103711 3.228906 2.214406 4.371765 3.022898 4.938754 4.515008 5.511959 6.759612 5.648597 7.194098 1.783919 0.000000 2.105261 6.761149 9.053598 3.267408 2.245376 3.145477 1.100390 5.623575 4.628363 5.507786 4.441401 7.030339 8.026312 7.616604 7.995415 2.422338 2.912839 0.000000 2.109444 6.446391 8.706866 3.036795 2.225961 2.946354 1.104128 5.294136 4.334410 5.201728 4.199692 6.674686 7.660906 7.263445 7.647357 3.059844 2.404459 1.805177 0.000000 4.517593 4.649129 6.245037 2.165416 2.970657 3.434039 4.352385 2.187849 1.094489 3.452006 3.967705 2.788835 4.160410 2.657274 5.001936 3.200103 3.036575 5.140548 4.858392 0.000000 2.783438 2.593676 4.761071 3.480054 4.582828 2.192905 4.213780 3.482683 3.964603 2.180733 1.091426 4.662341 4.843929 6.025760 4.055650 5.181883 5.390249 4.849773 4.649670 5.059066 0.000000 7.520973 3.436705 2.684655 5.900342 7.340358 6.133228 8.219010 3.460233 4.700012 3.910180 5.320191 2.162537 1.093303 2.740414 2.158399 7.669372 7.660414 9.067462 8.690442 4.903195 5.905244 0.000000 6.555885 4.880273 5.619444 4.324354 5.309489 5.292027 6.649584 2.887918 2.989485 4.231857 5.298255 2.173957 3.250270 1.106360 4.536531 5.310614 5.452740 7.363670 7.241079 2.442936 6.294114 3.511121 0.000000 6.551050 4.880200 5.620117 4.321567 5.324428 5.287098 6.594943 2.887232 2.989468 4.231390 5.295500 2.173966 3.251137 1.106320 4.537060 5.646500 5.212216 7.485861 6.929993 2.450100 6.290243 3.512616 1.780621 0.000000 7.610104 4.875641 4.938028 5.489686 6.654997 6.253118 7.877983 3.495235 4.098439 4.650489 5.947551 2.168966 2.615388 1.101702 4.070776 6.847420 6.733734 8.708666 8.342177 3.747647 6.830950 2.373394 1.786681 1.786833 0.000000 C12H10O3 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 0 192.12659999999994 AuxInfo=1/0/N:14,5,7,13,9,11,12,4,8,6,10,15,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:25OOO1C3CC3CC3C3C3C3C3C3CC3HHHHHHHHHH/rB:;;;s4;s1s4;s1s5;;s4s8;s2s8;s6s10;s8;s12;s12;s2s3s13;s5;s5;s7;s7;s9;s11;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3049783 0.3850743 0.2992250 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= 6105 NPrTT= 31720 LenC2= 5613 LenP2D= 19309. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 3.16D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 166 166 166 166 166 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -687.833719763235 -687.890888769326 -0.057169006090 -687.892205339287 -0.001316569961 -687.710446044050 0.181759295237 -688.072344936795 -0.361898892745 -688.078718331610 -0.006373394815 -688.082950025894 -0.004231694284 -688.083279821492 -0.000329795598 -688.083343970972 -0.000064149480 -688.083345415514 -0.000001444542 -688.083334777629 0.000010637885 -688.083334816440 -0.000000038812 -688.083335022227 -0.000000205786 -688.083335153607 -0.000000131380 -688.083335170648 -0.000000017041 -688.083335172123 -0.000000001475 -688.083335172268 -0.000000000146 -688.083335172293 -0.000000000025 -688.083335172295 -0.000000000001 -688.083335172 19 6.848495324447e+02 -3.461972157718e+03 1.160704293194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.95D-15 1.28D-09 XBig12= 8.74D+02 2.53D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.95D-15 1.28D-09 XBig12= 2.68D+02 2.87D+00. 75 vectors produced by pass 2 Test12= 7.95D-15 1.28D-09 XBig12= 1.87D+00 1.34D-01. 75 vectors produced by pass 3 Test12= 7.95D-15 1.28D-09 XBig12= 1.59D-03 3.51D-03. 56 vectors produced by pass 4 Test12= 7.95D-15 1.28D-09 XBig12= 3.05D-07 4.66D-05. 12 vectors produced by pass 5 Test12= 7.95D-15 1.28D-09 XBig12= 3.33D-11 5.43D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.28D-09 XBig12= 5.04D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 370 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.798 7.987 140.423 -0.199 -0.151 66.683 525.617 38.846 295.749 -2.139 0.619 104.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1197.100S 2017-07-20T11:56:42.000+02:00 -18.81595 -18.80959 -18.74983 -10.02458 -9.98917 -9.98139 -9.97380 -9.95296 -9.93570 -9.93457 -9.93395 -9.93211 -9.92113 -9.92065 -9.91483 -1.00737 -0.99148 -0.93984 -0.80453 -0.76693 -0.74150 -0.69207 -0.68474 -0.66773 -0.60676 -0.58787 -0.56642 -0.54918 -0.50289 -0.48354 -0.47038 -0.45797 -0.43175 -0.41476 -0.41342 -0.40812 -0.39540 -0.38876 -0.37496 -0.36988 -0.36556 -0.35952 -0.35624 -0.34695 -0.33812 -0.31658 -0.31062 -0.29648 -0.29495 -0.24969 -0.22509 -0.22430 -0.19836 -0.09554 -0.05208 -0.03344 0.02348 0.03517 0.05400 0.06406 0.07947 0.08293 0.09823 0.09994 0.12352 0.12434 0.13104 0.14059 0.14586 0.15084 0.15489 0.16581 0.18053 0.18283 0.19702 0.20554 0.21231 0.22435 0.23476 0.23967 0.24163 0.24576 0.26114 0.26664 0.27184 0.28487 0.29155 0.30294 0.30602 0.31049 0.32211 0.33301 0.34180 0.34414 0.36200 0.36723 0.38149 0.38742 0.39064 0.39872 0.40200 0.41527 0.41848 0.42131 0.43492 0.45610 0.46461 0.47977 0.49140 0.51393 0.51636 0.52883 0.54696 0.55563 0.58263 0.60834 0.62723 0.63492 0.67008 0.71923 0.74979 0.75550 0.78357 0.79688 0.81549 0.82896 0.83432 0.86075 0.86999 0.88151 0.91196 0.93247 0.95562 0.97413 0.97620 0.98981 1.00662 1.03261 1.04035 1.06086 1.07228 1.11525 1.12710 1.13713 1.15519 1.17192 1.22217 1.27191 1.31374 1.33711 1.38885 1.40400 1.66100 1.73454 1.78128 22.25222 22.44068 22.49712 22.50709 22.55616 22.58535 22.60584 22.62556 22.66655 22.71196 22.72792 22.78210 41.50704 41.55232 41.56189 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 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 -0.252174 -0.245902 -0.205447 0.213396 -0.547138 0.263653 -0.309128 0.248468 -0.554702 0.216874 -0.519726 0.383057 -0.483245 -0.807692 0.123072 0.247674 0.243791 0.234980 0.231435 0.255949 0.288763 0.252532 0.239673 0.239808 0.242031 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 O O O C C C C C C C C C C C C -0.252174 -0.245902 -0.205447 0.213396 -0.055673 0.263653 0.157287 0.248468 -0.298753 0.216874 -0.230963 0.383057 -0.230713 -0.086180 0.123072 0.00000 2.21531062e+00 2.52203920e+00 6.65068142e-02 2.40798280e+02 7.98741521e+00 1.40422988e+02 -1.98651256e-01 -1.50558176e-01 6.66829769e+01 -6.9779 -0.0008 0.0005 0.0007 4.5710 5.6853 71.7457 76.3834 120.3348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 71.7441 76.3808 120.3340 165.7171 178.2894 200.4943 207.5674 266.0409 298.0732 333.8531 345.0840 385.3668 432.9947 475.1275 526.0184 545.7044 545.7588 640.1353 645.4086 668.3948 680.6718 712.1609 742.3870 761.7086 772.3932 821.1192 843.3503 862.4962 864.9117 890.2924 908.6398 973.4188 992.3660 1029.9994 1044.9076 1052.0610 1103.0786 1105.2769 1159.6959 1176.0952 1195.9231 1219.5223 1240.1477 1259.5186 1269.0375 1337.4015 1369.8336 1386.5825 1399.9850 1457.2082 1462.8645 1468.2070 1471.0056 1481.3623 1491.3865 1564.9456 1606.3803 1633.2466 1688.0038 2980.7218 2998.7951 3026.3739 3057.0771 3060.3006 3102.6791 3112.8418 3151.1178 3170.6633 3195.4681 4.3152 2.5084 3.8939 2.1868 2.8678 4.6287 1.5742 5.8373 4.3073 4.9831 5.4461 7.9463 3.0334 5.5978 5.8442 5.6832 4.2003 5.4783 5.5441 3.5858 5.3876 5.1619 3.8413 7.4984 6.0637 1.6000 4.4326 1.3905 1.5192 1.4721 3.2221 2.9722 2.0704 3.3507 1.5748 1.6564 4.4932 2.7079 1.2057 2.4263 1.2492 2.3529 1.2540 1.4289 2.2613 1.4597 3.0505 4.3316 1.3880 5.2339 1.1878 1.0460 1.1178 1.3247 2.3415 8.0401 7.6698 7.9689 10.4642 1.0382 1.0621 1.0652 1.0969 1.0985 1.0983 1.1069 1.0918 1.0920 1.0937 0.0131 0.0086 0.0332 0.0354 0.0537 0.1096 0.0400 0.2434 0.2255 0.3272 0.3821 0.6953 0.3351 0.7445 0.9527 0.9971 0.7371 1.3226 1.3607 0.9439 1.4707 1.5425 1.2474 2.5633 2.1314 0.6356 1.8575 0.6095 0.6696 0.6875 1.5674 1.6593 1.2013 2.0944 1.0131 1.0802 3.2212 1.9491 0.9554 1.9774 1.0527 2.0617 1.1363 1.3356 2.1456 1.5383 3.3725 4.9067 1.6029 6.5482 1.4976 1.3285 1.4251 1.7128 3.0685 11.6014 11.6609 12.5242 17.5673 5.4346 5.6273 5.7479 6.0400 6.0617 6.2295 6.3196 6.3872 6.4682 6.5797 0.7500 1.2730 1.1284 1.3402 2.3022 0.0299 1.3568 7.4150 0.2276 1.0069 6.7746 4.9393 6.7847 4.0334 3.7950 4.0651 1.4599 3.1084 6.2410 4.5282 8.0023 15.4316 1.3625 14.4732 5.7474 10.7842 21.2660 36.4784 9.8456 41.1414 61.7360 4.9623 7.5405 123.3419 7.7331 4.9941 54.6463 44.4850 5.2007 22.6511 15.2047 9.9384 3.7607 0.0302 90.1998 10.9152 134.5686 11.8779 40.2709 75.5665 11.0919 16.7396 8.6799 1.3024 53.2654 98.0785 13.0572 316.1190 542.1609 13.7848 28.4863 69.5578 13.7238 20.8651 20.8363 27.7682 6.3944 1.8416 0.6512 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 0.01 0.01 -0.05 0.00 0.00 -0.13 0.01 0.00 0.26 0.00 0.00 -0.03 0.01 -0.01 0.08 0.00 0.00 -0.11 -0.04 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.08 0.11 -0.11 0.06 -0.05 0.06 0.03 0.18 0.02 0.53 -0.37 -0.01 0.41 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 0.12 -0.01 0.00 -0.04 0.02 0.00 -0.04 0.00 0.00 -0.02 -0.01 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.02 0.21 0.00 0.00 -0.01 0.03 -0.03 -0.14 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 -0.01 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