Gaussian 09 GINC-KIMIK2064 CBGUSER 000232000 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31180.inp" -scrdir="/scratch/" chk=000232000.chk nprocshared=4 mem=3GB #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 000232000 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 16 16 17 17 18 19 14 15 14 15 5 6 12 7 13 8 10 9 11 9 14 15 16 20 17 21 18 22 19 23 18 24 19 25 26 27 1.4322 1.4322 1.1903 1.1903 1.457 1.4225 1.4242 1.4225 1.4242 1.427 1.4227 1.427 1.4227 1.3733 1.4971 1.4971 1.3774 1.0943 1.3774 1.0943 1.3791 1.092 1.3791 1.092 1.4179 1.0906 1.4179 1.0906 1.091 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 6 6 16 7 7 17 4 4 18 5 5 19 1 1 2 1 1 3 10 10 18 11 11 19 12 12 16 13 13 17 1 4 4 4 5 5 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 15 6 12 12 7 13 13 8 10 10 9 11 11 9 14 14 8 15 15 16 20 20 17 21 21 18 22 22 19 23 23 2 8 8 3 9 9 18 24 24 19 25 25 16 26 26 17 27 27 110.1379 120.4339 121.7407 117.8254 120.4338 121.7407 117.8255 117.2714 120.5321 122.1964 117.2715 120.5322 122.1963 122.2947 128.6994 109.0058 122.2946 128.6995 109.0059 120.0002 118.7808 121.219 120.0001 118.7808 121.2192 120.9664 118.9365 120.0972 120.9662 118.9366 120.0972 119.1902 105.9253 134.8845 119.1895 105.925 134.8855 120.0536 120.6374 119.309 120.0537 120.637 119.3093 120.6222 120.3622 119.0156 120.6224 120.3623 119.0153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 14 14 6 6 12 12 5 5 12 12 5 5 6 6 4 4 13 13 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 6 6 20 20 7 7 21 21 4 4 22 22 5 5 23 23 10 10 24 24 11 11 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 15 15 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 2 8 3 9 7 13 7 13 8 10 8 10 18 22 18 22 9 11 9 11 19 23 19 23 9 14 9 14 16 20 16 20 8 15 8 15 17 21 17 21 7 15 7 15 1 2 1 2 1 3 1 3 18 24 18 24 19 25 19 25 16 26 16 26 17 27 17 27 12 26 12 26 13 27 13 27 -179.9822 -0.0309 179.9861 0.0315 -0.0005 -179.9997 179.9994 0.0003 0.001 -179.9984 -179.9989 0.0017 -179.9988 0.001 0.0011 -179.9991 -0.0005 -179.9986 179.9987 0.0006 179.9966 -0.0024 -0.0026 179.9984 -0.0006 179.9909 179.9988 -0.0097 -0.0035 179.9976 179.9971 -0.0018 0.0009 -179.9923 179.9991 0.0058 0.0018 -179.9999 -179.9962 0.002 -0.0004 179.994 -179.9934 0.001 -179.9743 -0.0343 0.0181 179.9581 179.9743 0.0302 -0.0197 -179.9638 0.0026 -179.9975 -179.9986 0.0014 -0.0023 179.9975 179.9995 -0.0007 -0.0021 179.9978 179.9981 -0.0021 0.0022 -179.9978 -179.9989 0.0012 0.0002 -179.9996 -179.9997 0.0004 0.0003 -179.9998 -179.9995 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 8515 NPrTT= 44974 LenC2= 7757 LenP2D= 26402. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.86D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00930 0.01035 0.01537 0.01575 0.01581 0.01652 0.01669 0.01772 0.01772 0.01774 0.01804 0.01976 0.01977 0.01978 0.01985 0.02077 0.02077 0.02109 0.02109 0.02150 0.02153 0.02233 0.02235 0.04909 0.14828 0.15958 0.16000 0.16000 0.16000 0.16000 0.16000 0.16067 0.21998 0.22000 0.22283 0.22539 0.22560 0.24481 0.24490 0.25000 0.25000 0.25000 0.25000 0.25363 0.27006 0.30961 0.31320 0.34321 0.34321 0.34586 0.34597 0.34700 0.34706 0.34738 0.34747 0.36644 0.36797 0.38480 0.38717 0.39729 0.39856 0.40111 0.40580 0.41188 0.41387 0.41884 0.42433 0.45362 0.47528 0.47637 0.47732 0.48905 0.49323 0.85578 1.09841 RFO step: Lambda=-7.25101826D-08. 1 2 0.00015288 0.00000001 0.00000005 0.00000005 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 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 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 2.74761 2.74762 2.33956 2.33956 2.77949 2.73710 2.69866 2.73710 2.69866 2.71448 2.70212 2.71448 2.70212 2.63046 2.81502 2.81502 2.64257 2.06674 2.64257 2.06674 2.64836 2.06575 2.64836 2.06575 2.69197 2.06869 2.69197 2.06869 2.06978 2.06978 1.88557 2.10013 2.13341 2.04964 2.10013 2.13341 2.04964 2.04583 2.10462 2.13273 2.04583 2.10462 2.13273 2.13722 2.24669 1.89927 2.13722 2.24669 1.89927 2.09748 2.07317 2.11253 2.09748 2.07317 2.11253 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0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00003 0.00006 -0.00010 0.00003 0.00006 -0.00010 0.00002 0.00006 -0.00008 0.00002 0.00006 -0.00008 -0.00009 0.00003 0.00006 -0.00009 0.00003 0.00006 -0.00002 -0.00013 0.00015 -0.00002 -0.00013 0.00015 0.00000 -0.00010 0.00011 0.00000 -0.00010 0.00011 -0.00010 -0.00001 -0.00008 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00010 -0.00002 0.00008 -0.00003 0.00009 -0.00004 0.00008 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 2.74743 2.74744 2.33948 2.33948 2.77961 2.73718 2.69867 2.73718 2.69867 2.71446 2.70208 2.71447 2.70208 2.63035 2.81512 2.81512 2.64263 2.06676 2.64263 2.06676 2.64846 2.06573 2.64846 2.06573 2.69192 2.06870 2.69192 2.06870 2.06979 2.06979 1.88559 2.10006 2.13352 2.04960 2.10006 2.13352 2.04960 2.04590 2.10463 2.13265 2.04590 2.10463 2.13265 2.13722 2.24673 1.89923 2.13722 2.24673 1.89923 2.09752 2.07323 2.11244 2.09752 2.07323 2.11244 2.11779 2.09781 2.06759 2.11779 2.09781 2.06759 2.11406 1.87036 2.29876 2.11406 1.87036 2.29876 2.09137 2.09797 2.09384 2.09137 2.09797 2.09384 2.10546 2.08850 2.08922 2.10546 2.08850 2.08922 3.14153 0.00000 3.14153 0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14158 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14157 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14157 -3.14157 0.00003 3.14158 0.00007 -0.00002 -3.14153 3.14158 0.00007 -0.00002 -3.14153 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000017 0.000643 0.000153 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.228134e-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 R28 R29 R30 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 16 16 17 17 18 19 14 15 14 15 5 6 12 7 13 8 10 9 11 9 14 15 16 20 17 21 18 22 19 23 18 24 19 25 26 27 1.454 1.454 1.238 1.238 1.4708 1.4484 1.4281 1.4484 1.4281 1.4364 1.4299 1.4364 1.4299 1.392 1.4896 1.4896 1.3984 1.0937 1.3984 1.0937 1.4015 1.0931 1.4015 1.0931 1.4245 1.0947 1.4245 1.0947 1.0953 1.0953 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 14 5 5 6 4 4 7 4 4 8 5 5 9 6 6 9 7 7 8 6 6 16 7 7 17 4 4 18 5 5 19 1 1 2 1 1 3 10 10 18 11 11 19 12 12 16 13 13 17 1 4 4 4 5 5 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 15 6 12 12 7 13 13 8 10 10 9 11 11 9 14 14 8 15 15 16 20 20 17 21 21 18 22 22 19 23 23 2 8 8 3 9 9 18 24 24 19 25 25 16 26 26 17 27 27 108.0352 120.3288 122.2355 117.4358 120.3288 122.2354 117.4358 117.2172 120.5861 122.1967 117.2172 120.5861 122.1967 122.454 128.7257 108.8204 122.454 128.7257 108.8204 120.1769 118.7838 121.0393 120.1769 118.7838 121.0392 121.339 120.1924 118.4686 121.339 120.1924 118.4686 121.1322 107.1621 131.7058 121.1321 107.162 131.7059 119.8279 120.2124 119.9597 119.8279 120.2124 119.9597 120.6344 119.6684 119.6972 120.6344 119.6684 119.6972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 14 14 6 6 12 12 5 5 12 12 5 5 6 6 4 4 13 13 4 4 7 7 4 4 10 10 4 4 8 8 5 5 11 11 5 5 9 9 6 6 14 14 6 6 9 9 7 7 8 8 6 6 20 20 7 7 21 21 4 4 22 22 5 5 23 23 10 10 24 24 11 11 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 14 14 15 15 5 5 5 5 6 6 6 6 12 12 12 12 7 7 7 7 13 13 13 13 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 2 8 3 9 7 13 7 13 8 10 8 10 18 22 18 22 9 11 9 11 19 23 19 23 9 14 9 14 16 20 16 20 8 15 8 15 17 21 17 21 7 15 7 15 1 2 1 2 1 3 1 3 18 24 18 24 19 25 19 25 16 26 16 26 17 27 17 27 12 26 12 26 13 27 13 180.0019 0.0007 180.0007 -0.001 0.0 180.0001 -180.0 0.0 -0.0001 180.0001 -180.0 0.0001 -180.0 0.0 -0.0001 -180.0 -0.0001 180.0001 -180.0001 0.0 -180.0 0.0 0.0 -180.0 0.0002 180.0005 180.0 0.0004 -0.0001 -180.0 180.0001 0.0001 0.0002 180.0002 180.0 0.0001 -0.0001 -180.0001 180.0001 0.0001 -0.0002 -180.0003 -180.0005 -0.0005 179.9996 -0.0018 -0.0001 -180.0015 180.0009 -0.0011 0.001 -180.0011 0.0 180.0 180.0 0.0 0.0 180.0 180.0001 0.0 0.0 180.0 -180.0 0.0 0.0 180.0 -180.0001 0.0 0.0 180.0 180.0 0.0 0.0 -180.0 180.0 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.16939999999988 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265174 0.000000 2.265174 4.490298 0.000000 4.724758 4.623553 5.283896 0.000000 4.724761 5.283889 4.623566 1.456967 0.000000 3.734364 3.240543 4.849162 1.422488 2.499173 0.000000 3.734370 4.849161 3.240557 2.499173 1.422488 2.898071 0.000000 2.338623 2.484590 3.512794 2.433071 2.814372 1.426956 2.452779 0.000000 2.338626 3.512794 2.484594 2.814373 2.433073 2.452779 1.426958 1.373300 0.000000 4.480576 3.200708 6.002839 2.470547 3.804145 1.422657 4.320727 2.494693 3.756445 0.000000 4.480586 6.002842 3.200728 3.804146 2.470549 4.320728 1.422658 3.756446 2.494694 5.743382 0.000000 6.062307 5.631444 6.707018 1.424196 2.516805 2.437848 3.808959 3.728781 4.238221 2.810221 4.987139 0.000000 6.062311 6.707011 5.631460 2.516804 1.424195 3.808959 2.437848 4.238220 3.728783 4.987137 2.810223 2.955436 0.000000 1.432220 1.190321 3.458588 3.873909 4.292868 2.636059 3.708724 1.497084 2.338015 3.121212 4.819721 5.068468 5.712260 0.000000 1.432231 3.458596 1.190319 4.292866 3.873909 3.708722 2.636060 2.338014 1.497082 4.819719 3.121213 5.712259 5.068469 2.348396 0.000000 5.842675 4.526359 7.244358 2.834188 4.291071 2.425005 5.150629 3.742753 4.877783 1.377373 6.543539 2.429952 5.192467 4.497404 6.079359 0.000000 5.842684 7.244358 4.526379 4.291071 2.834187 5.150628 2.425004 4.877782 3.742754 6.543537 1.377372 5.192467 2.429954 6.079360 4.497404 7.124851 0.000000 6.519969 5.593801 7.546251 2.439594 3.778352 2.798815 4.938764 4.225137 5.069329 2.421527 6.219197 1.379139 4.334489 5.314124 6.454253 1.417913 6.535905 0.000000 6.519973 7.546245 5.593817 3.778351 2.439592 4.938762 2.798813 5.069326 4.225136 6.219194 2.421525 4.334490 1.379140 6.454252 5.314122 6.535904 1.417911 5.713463 0.000000 4.205462 2.464462 6.048124 3.451369 4.670150 2.172674 4.940592 2.721194 4.090823 1.094294 6.341681 3.904380 5.943303 2.773713 4.862924 2.158027 7.284363 3.424369 7.109321 0.000000 4.205473 6.048129 2.464482 4.670149 3.451369 4.940591 2.172673 4.090822 2.721193 6.341679 1.094293 5.943303 3.904382 4.862925 2.773713 7.284362 2.158027 7.109322 3.424367 6.793806 0.000000 6.896279 6.659524 7.267577 2.173854 2.733739 3.427310 4.148724 4.603102 4.876316 3.902169 5.104739 1.091969 2.601161 6.015878 6.373352 3.421106 5.014050 2.145885 3.921712 4.996348 6.146211 0.000000 6.896282 7.267568 6.659540 2.733741 2.173855 4.148726 3.427310 4.876316 4.603104 5.104739 3.902170 2.601164 1.091968 6.373354 6.015879 5.014052 3.421106 3.921713 2.145885 6.146212 4.996348 1.885898 0.000000 6.571986 4.963783 8.150183 3.924558 5.381500 3.421081 6.218757 4.638846 5.856508 2.148831 7.620027 3.408114 6.254457 5.167494 6.968280 1.090571 8.215380 2.171116 7.608064 2.500316 8.335109 4.308291 6.009272 0.000000 6.571993 8.150182 4.963800 5.381500 3.924558 6.218756 3.421078 5.856505 4.638843 7.620024 2.148827 6.254458 3.408117 6.968279 5.167492 8.215381 1.090571 7.608065 2.171118 8.335108 2.500312 6.009272 4.308293 9.305897 0.000000 7.607172 6.599645 8.618398 3.430782 4.662447 3.889688 5.912480 5.316108 6.136509 3.399934 7.131206 2.147862 4.983326 6.382995 7.537218 2.168262 7.310780 1.090978 6.346659 4.315372 8.068684 2.478180 4.363959 2.480946 8.356036 0.000000 7.607178 8.618394 6.599662 4.662449 3.430783 5.912482 3.889687 6.136508 5.316109 7.131207 3.399932 4.983331 2.147865 7.537219 6.382993 7.310784 2.168259 6.346663 1.090980 8.068687 4.315369 4.363963 2.478183 8.356038 2.480946 6.841712 0.000000 0.4616487 0.4545462 0.2290350 -9.95674 -9.95630 -9.94899 -9.94899 -9.94848 -9.94828 -9.93155 -9.93154 -9.92984 -9.92982 -9.92820 -9.92819 -9.92646 -9.92645 -1.06186 -1.02880 -0.97270 -0.84666 -0.80640 -0.78724 -0.73884 -0.72327 -0.70195 -0.68749 -0.63827 -0.60946 -0.60033 -0.58861 -0.55609 -0.53143 -0.52327 -0.50135 -0.47360 -0.46108 -0.45597 -0.43837 -0.42885 -0.42276 -0.41182 -0.41003 -0.40403 -0.39808 -0.39479 -0.39160 -0.39117 -0.35132 -0.35091 -0.35037 -0.34159 -0.32655 -0.32037 -0.31783 -0.29067 -0.28510 -0.27280 -0.26986 -0.24527 -0.23383 -0.23180 -0.14038 -0.09079 -0.06751 -0.06215 -0.02525 -0.00601 0.04085 0.06853 0.07142 0.08342 0.08438 0.10840 0.11030 0.11564 0.11737 0.13130 0.14514 0.14971 0.15824 0.15867 0.17306 0.18476 0.19217 0.19400 0.20741 0.21288 0.21949 0.22675 0.23123 0.24216 0.24503 0.24892 0.24912 0.25753 0.26847 0.29253 0.29364 0.29753 0.29757 0.30307 0.30537 0.30791 0.32074 0.33651 0.34610 0.34889 0.35206 0.35263 0.35376 0.35924 0.38243 0.38750 0.39114 0.39421 0.39535 0.40108 0.40923 0.41285 0.41840 0.43365 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19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13246 0.85914 0.96147 0.89081 0.99817 1.18460 1.22900 0.11550 0.37040 0.47401 1.13247 0.85915 0.97914 0.83591 1.13725 1.27652 0.99091 0.22258 0.36416 0.33594 1.13247 0.85915 0.97914 0.83591 1.13726 1.27652 0.99091 0.22258 0.36416 0.33594 1.17431 0.81370 0.75294 0.45587 0.91909 0.93072 0.76967 -0.03732 -0.17185 0.21336 1.17431 0.81370 0.75294 0.45587 0.91909 0.93072 0.76967 -0.03732 -0.17185 0.21336 1.17428 0.81372 0.75249 0.45082 0.93758 0.91515 0.78389 -0.13248 -0.26845 0.20303 1.17428 0.81372 0.75249 0.45083 0.93758 0.91515 0.78389 -0.13248 -0.26844 0.20303 1.17426 0.81368 0.74687 0.51320 0.94016 0.90546 0.79472 0.00494 -0.00023 0.23566 1.17426 0.81368 0.74687 0.51320 0.94016 0.90546 0.79473 0.00494 -0.00023 0.23566 1.17434 0.81394 0.75291 0.56647 0.91831 0.96806 0.74626 0.06819 0.20188 0.22417 1.17434 0.81394 0.75291 0.56647 0.91831 0.96805 0.74626 0.06819 0.20187 0.22417 1.17432 0.81396 0.75068 0.54733 0.93842 0.93469 0.76370 0.07406 0.14375 0.23832 1.17432 0.81396 0.75068 0.54733 0.93842 0.93469 0.76370 0.07406 0.14374 0.23832 1.17453 0.81376 0.80168 0.22832 0.84130 0.90017 0.74544 0.06890 0.15472 0.14690 1.17453 0.81376 0.80168 0.22833 0.84130 0.90016 0.74544 0.06890 0.15472 0.14690 1.17438 0.81408 0.75540 0.53415 0.95299 0.92150 0.74753 0.16063 -0.04825 0.23464 1.17438 0.81408 0.75540 0.53414 0.95299 0.92150 0.74753 0.16063 -0.04825 0.23464 1.17439 0.81405 0.75583 0.53952 0.93515 0.94013 0.74237 0.03042 0.09832 0.23197 1.17439 0.81405 0.75583 0.53952 0.93515 0.94013 0.74237 0.03042 0.09832 0.23197 0.51074 0.19134 0.51074 0.19134 0.51997 0.24458 0.51997 0.24458 0.51677 0.23724 0.51677 0.23724 0.51721 0.24244 0.51721 0.24244 0.0000 -7.3703 0.0023 7.3703 -96.8606 -116.5232 -110.0766 0.0001 -0.0003 0.0093 10.9595 -8.7031 -2.2565 0.0001 -0.0003 0.0093 0.0014 -123.0999 -0.0126 0.0012 -57.6435 0.0056 0.0012 20.4974 0.0236 -0.0039 -2637.2617 -2940.8052 -115.1485 0.0006 -0.0389 0.0026 0.1735 -0.0499 0.0702 -978.5614 -567.1373 -497.3957 0.0656 -0.0201 0.0007 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346938 0.000000 2.346940 4.634282 0.000000 4.783421 4.632166 5.317262 0.000000 4.783422 5.317261 4.632167 1.470844 0.000000 3.773150 3.217944 4.893917 1.448411 2.532351 0.000000 3.773151 4.893918 3.217946 2.532352 1.448411 2.933628 0.000000 2.368818 2.491138 3.557611 2.462600 2.848119 1.436439 2.479296 0.000000 2.368819 3.557611 2.491138 2.848119 2.462600 2.479296 1.436439 1.391979 0.000000 4.520108 3.150902 6.064357 2.500034 3.843352 1.429899 4.363518 2.509339 3.789601 0.000000 4.520111 6.064358 3.150905 3.843352 2.500034 4.363518 1.429899 3.789601 2.509340 5.793398 0.000000 6.120441 5.621823 6.743988 1.428071 2.538415 2.458324 3.850656 3.756661 4.275573 2.834213 5.037856 0.000000 6.120441 6.743988 5.621825 2.538415 1.428071 3.850655 2.458324 4.275573 3.756661 5.037856 2.834213 2.994309 0.000000 1.453973 1.238042 3.526712 3.897333 4.318594 2.638119 3.723280 1.489647 2.344040 3.130607 4.840782 5.090346 5.740866 0.000000 1.453977 3.526714 1.238041 4.318593 3.897332 3.723279 2.638118 2.344039 1.489646 4.840782 3.130606 5.740866 5.090345 2.353106 0.000000 5.904073 4.491460 7.320303 2.870078 4.340769 2.451598 5.211725 3.778545 4.930893 1.398386 6.612598 2.455184 5.255206 4.527758 6.121005 0.000000 5.904075 7.320304 4.491462 4.340769 2.870078 5.211725 2.451598 4.930893 3.778545 6.612598 1.398386 5.255206 2.455184 6.121006 4.527757 7.210097 0.000000 6.584791 5.570188 7.608635 2.466835 3.822508 2.825713 4.999051 4.261564 5.121528 2.442631 6.288879 1.401451 4.395643 5.343351 6.495540 1.424531 6.620066 0.000000 6.584792 7.608635 5.570190 3.822508 2.466835 4.999051 2.825713 5.121528 4.261564 6.288879 2.442631 4.395643 1.401451 6.495540 5.343350 6.620066 1.424531 5.796867 0.000000 4.240858 2.403673 6.121018 3.481220 4.709196 2.178699 4.980650 2.733990 4.122263 1.093672 6.388378 3.927750 5.991853 2.786913 4.884406 2.174574 7.350606 3.443106 7.175929 0.000000 4.240861 6.121019 2.403676 4.709196 3.481220 4.980650 2.178699 4.122264 2.733991 6.388378 1.093672 5.991853 3.927750 4.884406 2.786913 7.350607 2.174574 7.175929 3.443106 6.838000 0.000000 6.974293 6.663951 7.320861 2.191924 2.778535 3.459985 4.217460 4.648618 4.936500 3.926874 5.186990 1.093150 2.670344 6.052079 6.425910 3.434482 5.107698 2.149320 4.013848 5.020513 6.225821 0.000000 6.974294 7.320860 6.663952 2.778534 2.191924 4.217459 3.459985 4.936500 4.648618 5.186990 3.926874 2.670344 1.093150 6.425911 6.052078 5.107698 3.434482 4.013848 2.149320 6.225820 5.020513 1.982347 0.000000 6.626437 4.914757 8.228895 3.964704 5.435445 3.446733 6.281287 4.671659 5.908323 2.166677 7.690868 3.442669 6.324313 5.194564 7.007244 1.094702 8.304793 2.187511 7.698881 2.513188 8.401774 4.328477 6.112999 0.000000 6.626439 8.228896 4.914760 5.435445 3.964704 6.281286 3.446733 5.908324 4.671659 7.690868 2.166677 6.324313 3.442669 7.007245 5.194563 8.304793 1.094702 7.698881 2.187511 8.401773 2.513188 6.112999 4.328477 9.399486 0.000000 7.677237 6.582036 8.680425 3.454188 4.700651 3.920989 5.970583 5.356801 6.189911 3.431511 7.198073 2.164084 5.037491 6.419502 7.581018 2.185150 7.389342 1.095278 6.423441 4.346772 8.133292 2.464688 4.446828 2.513837 8.442588 0.000000 7.677238 8.680425 6.582038 4.700650 3.454188 5.970582 3.920989 6.189911 5.356801 7.198073 3.431511 5.037491 2.164084 7.581018 6.419501 7.389342 2.185150 6.423441 1.095278 8.133292 4.346772 4.446828 2.464688 8.442588 2.513837 6.910794 0.000000 0.4595522 0.4417401 0.2252351 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= 199 199 199 199 200 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 44974 LenC2= 7744 LenP2D= 26273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.38D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -838.828295559075 -838.911426567792 -0.083131008717 -839.026913074294 -0.115486506502 -838.431523812569 0.595389261725 -839.089236031030 -0.657712218462 -839.130661786461 -0.041425755430 -839.138902816007 -0.008241029547 -839.139576840729 -0.000674024722 -839.139602733893 -0.000025893163 -839.139609406342 -0.000006672449 -839.139538344364 0.000071061978 -839.139538720914 -0.000000376551 -839.139538685400 0.000000035514 -839.139538917674 -0.000000232274 -839.139538945084 -0.000000027409 -839.139538945472 -0.000000000388 -839.139538945644 -0.000000000171 -839.139538945632 0.000000000011 -839.139538945615 0.000000000017 -839.139538946 19 8.361020630625e+02 -4.547229841940e+03 1.576379098651e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.50112401e-06 -2.89970999e+00 8.85487342e-04 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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000001527 0.013613228 0.000059373 -0.075331243 0.024665452 -0.000000359 0.075334129 0.024664690 0.000007089 0.003400118 -0.010461278 0.000000328 -0.003400853 -0.010460486 -0.000001247 -0.004837595 0.008644483 0.000004897 0.004838319 0.008645359 0.000002406 -0.014556868 0.005093489 0.000029226 0.014557700 0.005091321 0.000029249 0.000983474 0.016038892 -0.000000592 -0.000985497 0.016038744 -0.000000231 0.015479163 -0.002814763 0.000000759 -0.015477662 -0.002813870 -0.000000872 0.063004896 -0.029280956 -0.000061571 -0.063009860 -0.029278750 -0.000064199 -0.011654255 -0.008545548 0.000000001 0.011655130 -0.008544257 0.000000353 -0.013251552 -0.005894860 -0.000001745 0.013251753 -0.005897622 0.000000091 -0.000061047 -0.000281115 -0.000002211 0.000061615 -0.000280621 -0.000001064 -0.002801098 -0.001610778 -0.000001079 0.002800769 -0.001611133 -0.000000724 -0.002867661 0.000572760 0.000000636 0.002867568 0.000572014 0.000000699 -0.000851407 -0.002932532 0.000000470 0.000850438 -0.002931863 0.000000317 0.075334129 0.017647856 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.151305551323 -839.151549973236 -0.000244421913 -839.151532451719 0.000017521517 -839.151554878925 -0.000022427206 -839.151554849858 0.000000029067 -839.151555209169 -0.000000359310 -839.151555210988 -0.000000001819 -839.151555212059 -0.000000001071 -839.151555212141 -0.000000000082 -839.151555212112 0.000000000029 -839.151555212 10 8.351619118672e+02 -4.521345669648e+03 1.564020030939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886333. IVT= 148384 IEndB= 148384 NGot= 402653184 MDV= 175201620 LenX= 175201620 LenY= 175158743 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13253 0.85908 0.96585 0.90171 0.98190 1.17002 1.23060 0.13509 0.36578 0.47264 1.13256 0.85908 0.98254 0.85861 1.09180 1.28585 0.98722 0.23181 0.39136 0.35072 1.13256 0.85908 0.98254 0.85861 1.09180 1.28585 0.98722 0.23181 0.39136 0.35072 1.17435 0.81373 0.75144 0.48223 0.91034 0.92197 0.76587 -0.05168 -0.18018 0.21585 1.17435 0.81373 0.75144 0.48223 0.91034 0.92197 0.76587 -0.05168 -0.18018 0.21585 1.17432 0.81375 0.75088 0.47696 0.93112 0.90430 0.78014 -0.13724 -0.26904 0.20624 1.17432 0.81375 0.75088 0.47696 0.93112 0.90430 0.78014 -0.13724 -0.26904 0.20624 1.17428 0.81370 0.74718 0.51523 0.93372 0.90277 0.79164 0.02842 -0.02247 0.23895 1.17428 0.81370 0.74718 0.51523 0.93372 0.90277 0.79164 0.02842 -0.02247 0.23895 1.17437 0.81396 0.75323 0.58145 0.91257 0.96476 0.73934 0.06664 0.19859 0.22620 1.17437 0.81396 0.75323 0.58145 0.91257 0.96476 0.73934 0.06665 0.19859 0.22620 1.17435 0.81399 0.75011 0.56353 0.92869 0.93310 0.76032 0.07731 0.14237 0.24213 1.17435 0.81399 0.75011 0.56353 0.92869 0.93310 0.76032 0.07731 0.14237 0.24213 1.17461 0.81378 0.80080 0.26946 0.82910 0.88311 0.73358 0.05615 0.15073 0.15726 1.17461 0.81378 0.80080 0.26946 0.82910 0.88311 0.73358 0.05615 0.15073 0.15726 1.17441 0.81410 0.75556 0.54462 0.94870 0.91385 0.74258 0.15552 -0.04105 0.23779 1.17441 0.81410 0.75556 0.54462 0.94870 0.91385 0.74258 0.15552 -0.04105 0.23779 1.17442 0.81407 0.75646 0.54611 0.92565 0.93686 0.73703 0.03115 0.09462 0.23552 1.17442 0.81407 0.75646 0.54611 0.92564 0.93686 0.73703 0.03114 0.09463 0.23552 0.50959 0.18752 0.50959 0.18752 0.51866 0.24361 0.51866 0.24361 0.51454 0.24164 0.51454 0.24164 0.51507 0.24789 0.51507 0.24789 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H -0.215197 -0.171545 -0.171543 0.196064 0.196064 0.368573 0.368573 -0.123420 -0.123418 -0.431113 -0.431113 -0.385896 -0.385896 0.131419 0.131418 -0.246075 -0.246075 -0.251887 -0.251887 0.302888 0.302887 0.237724 0.237725 0.243824 0.243824 0.237041 0.237041 0.00000 -2.42098697e-05 -2.99168621e+00 7.82944504e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0001 -7.6041 0.0002 7.6041 -97.0450 -116.2658 -110.8457 -0.0001 0.0003 -0.0001 11.0072 -8.2136 -2.7935 -0.0001 0.0003 -0.0001 0.0009 -127.5362 -0.0102 0.0012 -62.2847 -0.0007 0.0012 19.9631 0.0014 -0.0027 -2701.3979 -2950.5718 -116.7959 -0.0007 -0.0283 0.0022 0.0346 -0.0476 0.0391 -998.8595 -584.6568 -504.0807 0.0098 -0.0154 0.0007 0 -839.1515552 7.899E-9 2.832E-5 8.1835551,-6.1066476,-2.0769075,-0.0000521,0.0002171,-0.0000737 C01 [X(C16H8O3)] -0.0000242 -2.9916862 0.0000783 @ 0.000000497 -0.000059961 -0.000000909 0.000062895 -0.000013531 0.000001228 -0.000062557 -0.000013507 -0.000001458 -0.000019852 -0.000036991 -0.000000337 0.000019850 -0.000037010 0.000000183 -0.000007583 0.000018504 0.000000490 0.000007524 0.000018538 -0.000000709 0.000037328 -0.000024955 0.000000673 -0.000037208 -0.000025161 -0.000000859 0.000047740 0.000035432 0.000000005 -0.000047695 0.000035425 0.000000001 0.000048620 0.000002867 0.000000033 -0.000048627 0.000002868 0.000000044 -0.000007428 0.000073446 -0.000002737 0.000006515 0.000073949 0.000004337 -0.000008361 -0.000065723 -0.000000043 0.000008353 -0.000065726 0.000000030 -0.000068286 0.000028914 0.000000034 0.000068286 0.000028919 -0.000000013 -0.000014346 0.000001448 -0.000000020 0.000014332 0.000001450 0.000000031 -0.000014161 0.000001835 0.000000009 0.000014161 0.000001835 0.000000012 -0.000004603 0.000020270 -0.000000005 0.000004603 0.000020270 0.000000007 0.000011061 -0.000011703 -0.000000021 -0.000011061 -0.000011702 -0.000000009 240.16939999999988 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000232000 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C16H8O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 240.16939999999988 0 1 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31670.inp" -scrdir="/scratch/" chk=000232000-Freq.chk nprocshared=4 mem=3GB #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 000232000 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000074 0.000028 0.000722 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.158395e-08 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.0121813645 206 488 206 64 64 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 27 27 27 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.346939 0.000000 2.346940 4.634282 0.000000 4.783422 4.632166 5.317263 0.000000 4.783421 5.317261 4.632167 1.470844 0.000000 3.773149 3.217944 4.893918 1.448411 2.532351 0.000000 3.773151 4.893918 3.217946 2.532352 1.448411 2.933628 0.000000 2.368818 2.491138 3.557611 2.462600 2.848119 1.436438 2.479296 0.000000 2.368819 3.557611 2.491139 2.848119 2.462599 2.479295 1.436440 1.391979 0.000000 4.520108 3.150902 6.064357 2.500034 3.843352 1.429899 4.363518 2.509339 3.789600 0.000000 4.520111 6.064358 3.150905 3.843353 2.500035 4.363518 1.429899 3.789601 2.509340 5.793398 0.000000 6.120441 5.621823 6.743989 1.428071 2.538415 2.458325 3.850656 3.756661 4.275573 2.834213 5.037856 0.000000 6.120441 6.743988 5.621825 2.538415 1.428072 3.850656 2.458324 4.275573 3.756662 5.037856 2.834213 2.994310 0.000000 1.453974 1.238042 3.526712 3.897332 4.318593 2.638119 3.723280 1.489647 2.344039 3.130606 4.840783 5.090345 5.740866 0.000000 1.453977 3.526714 1.238042 4.318593 3.897331 3.723279 2.638119 2.344040 1.489647 4.840782 3.130606 5.740866 5.090345 2.353106 0.000000 5.904073 4.491460 7.320304 2.870078 4.340769 2.451598 5.211725 3.778545 4.930893 1.398386 6.612598 2.455183 5.255206 4.527758 6.121006 0.000000 5.904074 7.320303 4.491462 4.340769 2.870078 5.211724 2.451597 4.930893 3.778545 6.612597 1.398386 5.255206 2.455183 6.121006 4.527757 7.210097 0.000000 6.584790 5.570188 7.608635 2.466835 3.822507 2.825713 4.999050 4.261564 5.121527 2.442631 6.288879 1.401450 4.395643 5.343351 6.495539 1.424531 6.620065 0.000000 6.584792 7.608635 5.570191 3.822508 2.466836 4.999050 2.825713 5.121528 4.261564 6.288879 2.442631 4.395643 1.401450 6.495540 5.343350 6.620065 1.424531 5.796867 0.000000 4.240858 2.403673 6.121018 3.481220 4.709195 2.178699 4.980650 2.733990 4.122263 1.093672 6.388378 3.927749 5.991853 2.786913 4.884406 2.174574 7.350606 3.443106 7.175928 0.000000 4.240861 6.121019 2.403676 4.709196 3.481220 4.980650 2.178699 4.122264 2.733991 6.388378 1.093672 5.991853 3.927750 4.884406 2.786913 7.350607 2.174575 7.175928 3.443106 6.837999 0.000000 6.974294 6.663951 7.320862 2.191924 2.778535 3.459986 4.217460 4.648618 4.936500 3.926874 5.186990 1.093151 2.670344 6.052079 6.425911 3.434482 5.107698 2.149320 4.013848 5.020513 6.225821 0.000000 6.974293 7.320860 6.663952 2.778534 2.191924 4.217460 3.459985 4.936500 4.648618 5.186989 3.926873 2.670344 1.093150 6.425910 6.052078 5.107698 3.434481 4.013848 2.149320 6.225820 5.020513 1.982347 0.000000 6.626436 4.914757 8.228895 3.964704 5.435444 3.446733 6.281286 4.671658 5.908322 2.166677 7.690868 3.442668 6.324313 5.194563 7.007244 1.094702 8.304792 2.187511 7.698881 2.513188 8.401773 4.328477 6.112999 0.000000 6.626439 8.228896 4.914761 5.435445 3.964705 6.281287 3.446733 5.908324 4.671660 7.690868 2.166677 6.324314 3.442669 7.007245 5.194564 8.304793 1.094703 7.698881 2.187510 8.401773 2.513189 6.112999 4.328477 9.399486 0.000000 7.677237 6.582036 8.680425 3.454187 4.700650 3.920989 5.970582 5.356801 6.189911 3.431511 7.198073 2.164084 5.037491 6.419502 7.581018 2.185149 7.389341 1.095278 6.423441 4.346772 8.133292 2.464688 4.446828 2.513837 8.442588 0.000000 7.677238 8.680425 6.582038 4.700650 3.454188 5.970582 3.920989 6.189911 5.356801 7.198072 3.431511 5.037492 2.164084 7.581018 6.419501 7.389342 2.185149 6.423440 1.095278 8.133291 4.346772 4.446828 2.464688 8.442588 2.513836 6.910794 0.000000 C16H8O3 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 0 240.16939999999988 AuxInfo=1/0/N:18,19,16,17,12,13,10,11,4,5,6,7,8,9,14,15,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:27OO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s4;s4;s5;s6;s7s8;s6;s7;s4;s5;s1s2s8;s1s3s9;s10;s11;s12s16;s13s17;s10;s11;s12;s13;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4595522 0.4417401 0.2252351 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= 8515 NPrTT= 44974 LenC2= 7744 LenP2D= 26273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 5.38D-05 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -838.841813775053 -838.907476582180 -0.065662807127 -839.020153111323 -0.112676529143 -838.365350100923 0.654803010400 -839.102170438060 -0.736820337137 -839.139131020351 -0.036960582291 -839.150745478955 -0.011614458604 -839.151534938390 -0.000789459435 -839.151578184790 -0.000043246399 -839.151585396528 -0.000007211738 -839.151554574960 0.000030821568 -839.151554542068 0.000000032891 -839.151554698830 -0.000000156762 -839.151555142325 -0.000000443495 -839.151555211174 -0.000000068849 -839.151555211843 -0.000000000669 -839.151555211967 -0.000000000124 -839.151555211987 -0.000000000021 -839.151555211980 0.000000000008 -839.151555212 19 8.351619140257e+02 -4.521345694748e+03 1.564020044146e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746150. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.08D-14 1.19D-09 XBig12= 1.34D+03 2.61D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.08D-14 1.19D-09 XBig12= 6.11D+02 7.64D+00. 81 vectors produced by pass 2 Test12= 1.08D-14 1.19D-09 XBig12= 2.37D+00 1.73D-01. 81 vectors produced by pass 3 Test12= 1.08D-14 1.19D-09 XBig12= 1.83D-03 6.60D-03. 72 vectors produced by pass 4 Test12= 1.08D-14 1.19D-09 XBig12= 7.25D-07 1.13D-04. 20 vectors produced by pass 5 Test12= 1.08D-14 1.19D-09 XBig12= 5.63D-11 7.82D-07. 2 vectors produced by pass 6 Test12= 1.08D-14 1.19D-09 XBig12= 1.60D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.762 0.000 225.179 0.007 -0.004 66.413 748.531 0.001 500.110 0.020 -0.011 101.513 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1827.300S 2017-12-20T18:57:06.000+01:00 -18.82774 -18.79680 -18.79679 -10.05795 -10.05794 -9.96200 -9.96163 -9.95501 -9.95491 -9.95473 -9.95467 -9.93639 -9.93638 -9.93441 -9.93440 -9.93288 -9.93288 -9.93024 -9.93023 -1.04274 -1.00122 -0.95991 -0.84069 -0.80086 -0.78444 -0.73563 -0.72148 -0.70013 -0.68551 -0.63932 -0.60755 -0.59951 -0.58511 -0.55472 -0.52916 -0.52304 -0.49917 -0.47229 -0.46178 -0.44691 -0.43883 -0.42883 -0.42136 -0.40989 -0.40881 -0.40360 -0.39629 -0.39017 -0.38591 -0.38180 -0.35348 -0.35221 -0.34715 -0.34242 -0.32788 -0.32297 -0.31528 -0.29016 -0.28397 -0.26902 -0.26823 -0.24659 -0.23377 -0.23146 -0.14900 -0.09519 -0.07319 -0.06945 -0.03006 -0.01711 0.03268 0.05523 0.06370 0.07270 0.08026 0.10124 0.10665 0.11051 0.11364 0.13042 0.13467 0.13841 0.15546 0.15713 0.17168 0.17690 0.18582 0.19020 0.20413 0.20667 0.22186 0.22280 0.22905 0.23505 0.23991 0.24930 0.25027 0.25829 0.25856 0.28498 0.28745 0.29424 0.29741 0.30033 0.30152 0.30636 0.31310 0.33696 0.33873 0.34102 0.34431 0.34715 0.35069 0.35329 0.37500 0.38127 0.38593 0.38895 0.39218 0.39234 0.39544 0.40088 0.41194 0.43050 0.43986 0.44060 0.44653 0.44890 0.45667 0.46222 0.49931 0.50064 0.51209 0.51454 0.52937 0.54655 0.54773 0.57047 0.58442 0.59569 0.60525 0.62398 0.63112 0.64550 0.64598 0.65630 0.66704 0.68907 0.73207 0.74212 0.78245 0.78332 0.79361 0.81594 0.82462 0.82922 0.84475 0.87404 0.88374 0.91616 0.92591 0.95026 0.96171 0.96207 0.98006 0.99115 0.99686 1.00072 1.02624 1.09989 1.10258 1.12480 1.13296 1.16424 1.18634 1.21762 1.22235 1.23678 1.26387 1.28956 1.30595 1.38572 1.42013 1.48412 1.61808 1.71665 1.74219 22.20429 22.43394 22.44394 22.48698 22.49063 22.54148 22.57093 22.59054 22.60757 22.65088 22.66104 22.69725 22.72911 22.75370 22.76263 22.80404 41.48112 41.52275 41.53623 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 O O O C C C C C C C C C C C C C C C C H H H H H H H H -0.215198 -0.171545 -0.171544 0.196064 0.196063 0.368574 0.368572 -0.123420 -0.123418 -0.431113 -0.431112 -0.385896 -0.385897 0.131419 0.131418 -0.246076 -0.246075 -0.251886 -0.251886 0.302888 0.302887 0.237724 0.237725 0.243824 0.243823 0.237041 0.237041 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 O O O C C C C C C C C C C C C C C C C -0.215198 -0.171545 -0.171544 0.196064 0.196063 0.368574 0.368572 -0.123420 -0.123418 -0.128226 -0.128225 -0.148171 -0.148172 0.131419 0.131418 -0.002252 -0.002251 -0.014845 -0.014845 0.00000 7.32433776e-06 -2.99168852e+00 7.72829452e-05 2.88761788e+02 1.62006913e-04 2.25178921e+02 6.52647289e-03 -4.33569047e-03 6.64133874e+01 -5.2601 -3.7187 -0.0010 -0.0007 -0.0004 7.0848 58.0207 94.1461 114.3844 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.0202 94.1460 114.3836 121.3667 164.8093 182.8735 233.2021 254.5257 299.4608 317.3156 345.3034 395.9781 402.9998 433.7689 447.4228 477.6287 520.6844 523.4032 579.3864 600.5601 608.6274 620.8059 661.1784 686.5554 696.0226 698.5052 747.3209 748.5647 754.6250 761.8999 784.3125 828.8735 860.3177 895.5418 915.8965 917.8505 975.5672 981.1585 987.8649 1006.6213 1008.6598 1042.0162 1044.7527 1063.4999 1090.6996 1126.3414 1162.0164 1184.2411 1188.5361 1256.5935 1295.4248 1297.8861 1319.8564 1380.2990 1385.8891 1409.0915 1436.5147 1447.6014 1456.5444 1508.0166 1528.8154 1569.6166 1600.9905 1622.0889 1624.7953 1674.9413 1730.0348 3136.9915 3138.6216 3152.4374 3155.3089 3164.0602 3169.6730 3174.8237 3177.7283 8.6248 4.2906 6.2993 4.0774 14.9759 8.6551 5.2555 4.6062 6.1494 9.7908 10.2492 4.2390 6.7419 3.2472 11.0703 5.7161 3.8474 3.8607 3.4035 14.2317 7.7162 7.7181 6.5009 11.9656 8.2617 9.5883 6.5621 2.4240 11.7567 1.5419 1.6434 1.7305 8.5070 1.3923 2.3376 8.6480 1.4414 1.3660 7.4151 1.3431 1.3387 2.2442 2.5509 3.9757 4.0719 3.0955 1.4364 1.0709 1.1150 1.5807 2.9674 1.5884 3.0328 4.4578 5.7370 3.6433 2.5332 2.6329 3.1985 3.9798 3.7136 7.2935 6.6487 6.2229 7.8268 12.9236 12.7071 1.0860 1.0864 1.0900 1.0902 1.0955 1.0943 1.1005 1.0983 0.0171 0.0224 0.0486 0.0354 0.2397 0.1705 0.1684 0.1758 0.3249 0.5808 0.7200 0.3916 0.6451 0.3600 1.3057 0.7683 0.6146 0.6231 0.6732 3.0243 1.6841 1.7525 1.6744 3.3230 2.3581 2.7563 2.1593 0.8003 3.9446 0.5273 0.5956 0.7005 3.7098 0.6579 1.1554 4.2925 0.8083 0.7748 4.2635 0.8018 0.8025 1.4357 1.6405 2.6494 2.8540 2.3138 1.1428 0.8848 0.9280 1.4706 2.9340 1.5765 3.1128 5.0040 6.4922 4.2621 3.0800 3.2507 3.9980 5.3325 5.1139 10.5870 10.0407 9.6470 12.1739 21.3616 22.4082 6.2966 6.3054 6.3822 6.3951 6.4617 6.4777 6.5356 6.5344 0.0000 1.6858 0.0005 0.0000 2.1800 1.6983 2.2707 0.0000 3.7652 2.6720 0.2170 0.0000 1.3640 9.3326 6.0506 1.8208 9.0113 0.0000 0.0000 5.5919 1.6640 22.7257 1.9228 0.0000 3.0677 0.0733 0.0257 56.3310 70.3727 0.0000 135.3565 0.0000 15.4030 2.2928 0.0000 20.5149 0.0000 5.2568 0.0389 0.0000 0.5095 7.5946 0.2394 4.4832 118.6266 149.7638 11.1058 3.3503 0.4570 2.1963 5.9894 3.5323 44.4806 5.0851 0.4517 22.0778 36.2182 53.3647 4.7291 0.0699 22.0409 13.0928 0.0021 21.0825 16.7660 470.5225 220.5412 0.1236 6.2297 17.8361 0.0035 0.3162 3.7331 25.8772 33.3833 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 -0.40 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.17 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 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