Gaussian 09 GINC-KIMIK2069 CBGUSER 000183408 EM64L-G09RevD.01 15-Oct-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 300.1782999999998 0 1 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12262.inp" -scrdir="/scratch/" chk=000183408.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 000183408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 19 22 22 22 23 23 23 10 11 12 21 18 22 20 23 19 29 21 8 10 12 9 13 11 14 15 17 16 21 24 19 25 18 26 18 27 20 28 20 30 31 32 33 34 35 1.3878 1.3951 1.3469 1.4788 1.3617 1.4539 1.3692 1.4527 1.373 0.9972 1.1967 1.4395 1.4143 1.4212 1.4627 1.3649 1.4046 1.4152 1.3841 1.4088 1.4033 1.4343 1.0906 1.3861 1.0933 1.4196 1.0867 1.399 1.0854 1.3866 1.0875 1.4353 1.0942 1.0982 1.0942 1.0986 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 12 18 20 19 8 8 10 7 7 9 8 8 11 1 1 7 1 1 9 2 2 7 8 8 21 9 9 19 10 10 18 12 12 18 11 11 20 3 3 15 5 5 14 4 4 17 2 2 6 3 3 3 30 30 31 4 4 4 33 33 34 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 21 22 23 29 10 12 12 9 13 13 11 14 14 7 15 15 9 17 17 7 16 16 21 24 24 19 25 25 18 26 26 18 27 27 20 28 28 15 16 16 14 20 20 17 19 19 6 13 13 30 31 32 31 32 32 33 34 35 34 35 35 117.8526 121.2036 118.288 117.7122 110.9692 122.6957 120.1214 117.1828 115.1907 119.1591 125.6503 119.3905 122.7323 117.8772 120.8932 115.8508 123.256 123.9773 112.4812 123.5416 120.6089 117.6296 121.7615 122.4856 122.4914 115.023 119.9547 120.5292 119.5161 117.1252 122.3516 120.5232 117.985 118.9277 123.0873 117.473 119.332 123.1949 112.2031 125.1074 122.6895 117.1044 122.2121 120.6835 126.9808 112.5492 120.47 109.8848 116.4215 133.6937 110.1693 101.5648 110.1691 111.2137 112.0373 111.2137 101.5387 110.1038 110.1017 111.2244 111.2241 112.1566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 10 10 21 21 12 12 22 22 18 18 18 23 23 20 20 20 29 29 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 1 1 7 7 1 1 9 9 2 2 7 7 8 8 24 24 9 9 25 25 10 10 26 26 12 12 27 27 11 11 28 28 5 5 14 14 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 10 10 11 11 12 12 21 21 18 18 22 22 22 20 20 23 23 23 19 19 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 7 15 9 17 7 16 6 13 15 16 30 31 32 17 19 33 34 35 14 20 9 13 9 13 1 15 1 15 2 16 2 16 11 14 11 14 21 24 21 24 1 17 1 17 19 25 19 25 18 26 18 26 20 28 20 28 18 27 18 27 2 6 2 6 5 20 5 20 3 16 3 16 3 15 3 15 4 19 4 19 4 17 4 17 -0.0011 179.999 0.0002 -180.0 -0.0001 179.9998 179.9955 0.0004 179.9999 -0.0004 -62.0529 -179.9989 62.0552 0.0148 -179.9846 179.9887 62.072 -62.0959 -179.9777 0.0254 0.0009 -179.9997 -179.999 0.0004 0.0006 -179.9996 -179.9995 0.0003 -0.0003 179.9998 179.9998 -0.0001 -0.0018 179.9973 179.9989 -0.0021 -0.0001 179.9992 179.9993 -0.0015 0.0013 -179.9985 -179.9978 0.0024 -179.9999 0.0007 -0.0008 179.9997 179.9994 -0.0008 -0.0004 179.9994 179.9995 -0.0027 -0.0007 179.9971 -179.9999 -0.0001 0.0 179.9998 -0.0003 -179.9939 -179.9996 0.0068 -179.9993 -0.0023 0.0002 179.9971 -180.0 0.0003 0.0002 -179.9995 -179.9998 -0.0001 0.0004 -179.9999 179.998 -0.0025 0.0003 179.9997 0.0004 -179.9991 -179.9964 0.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 194 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 11016 LenP2D= 35431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.47D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 194 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00979 0.00995 0.01296 0.01502 0.01580 0.01734 0.01799 0.01834 0.01846 0.01890 0.01914 0.01961 0.01967 0.01981 0.02009 0.02019 0.02037 0.02049 0.02055 0.02075 0.02087 0.02092 0.02098 0.02130 0.02134 0.02152 0.02199 0.02210 0.09884 0.10008 0.10425 0.10599 0.10604 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16137 0.16340 0.16698 0.23109 0.23560 0.23654 0.23703 0.23995 0.24853 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25638 0.27331 0.28608 0.31350 0.33847 0.33885 0.34274 0.34318 0.34326 0.34330 0.34439 0.34583 0.34768 0.35145 0.35216 0.35536 0.35781 0.37918 0.38278 0.38550 0.39789 0.39988 0.40498 0.41158 0.42552 0.42675 0.44026 0.44304 0.45404 0.45893 0.46618 0.46991 0.47555 0.48369 0.48525 0.49360 0.50560 0.52105 0.52922 0.54792 1.00525 RFO step: Lambda=-1.04074554D-05. 1 2 3 0.00115175 0.00000175 0.00000000 0.00000123 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.65952 2.66675 2.62998 2.81207 2.63784 2.77432 2.64884 2.77348 2.63848 1.87825 2.35394 2.73519 2.68971 2.68959 2.77732 2.63162 2.69126 2.69082 2.63882 2.66690 2.66086 2.73184 2.06257 2.63844 2.06501 2.68269 2.06239 2.67742 2.06281 2.64929 2.06407 2.70693 2.09103 2.07730 2.09102 2.07682 2.09013 2.09014 2.07228 2.11444 2.05480 2.05761 1.89785 2.13907 2.09810 2.04602 2.02940 2.07739 2.17639 2.07792 2.15403 2.05123 2.09861 2.04560 2.13898 2.14909 1.99766 2.13643 2.10524 2.04863 2.12931 2.15011 2.12998 2.00309 2.11374 2.11252 2.05693 2.06593 2.11726 2.09999 2.06712 2.06934 2.14672 2.06959 2.07080 2.14280 2.00084 2.16334 2.11901 2.09797 2.09313 2.09209 2.20516 1.97474 2.10329 2.01425 2.02110 2.24784 1.93925 1.83185 1.93951 1.91788 1.91605 1.91779 1.83933 1.93167 1.93118 1.91989 1.92012 1.92029 0.00040 -3.14125 0.00009 -3.14158 -0.00110 3.14048 -3.14107 0.00088 3.14023 -0.00165 -1.06919 -3.14128 1.06979 -0.00336 3.13854 -3.14098 1.06729 -1.06605 -3.13949 0.00191 0.00046 -3.14120 -3.14116 0.00038 -0.00069 3.14097 3.14092 -0.00061 0.00047 -3.14111 -3.14114 0.00046 0.00003 3.14075 -3.14150 -0.00078 -0.00059 3.14112 3.14094 -0.00053 -0.00031 3.14137 -3.14107 0.00060 -3.14083 -0.00016 -0.00010 3.14057 -3.14129 0.00024 0.00024 -3.14142 3.14107 -0.00066 -0.00060 3.14086 -3.14154 0.00028 0.00004 -3.14132 -0.00002 -3.14120 3.14146 0.00028 3.14102 -0.00038 0.00032 -3.14108 -3.14157 0.00030 0.00008 -3.14123 3.14147 -0.00043 -0.00037 3.14092 -3.14117 0.00010 0.00057 -3.14135 0.00029 -3.14102 -3.14150 0.00038 -0.00021 0.00002 0.00024 -0.00126 -0.00038 0.00021 -0.00053 0.00008 -0.00039 -0.00009 -0.00034 0.00035 0.00000 -0.00017 0.00015 -0.00030 -0.00038 0.00026 0.00014 0.00028 0.00005 0.00062 0.00001 0.00015 -0.00006 0.00032 -0.00006 0.00002 -0.00006 0.00007 -0.00003 0.00004 -0.00008 0.00002 -0.00008 0.00004 -0.00006 -0.00007 0.00010 0.00045 0.00054 0.00017 0.00031 0.00003 -0.00005 0.00002 -0.00020 -0.00005 0.00025 0.00011 -0.00015 0.00004 -0.00006 0.00008 -0.00002 0.00003 -0.00002 -0.00001 -0.00022 0.00010 0.00011 -0.00002 0.00013 -0.00011 -0.00001 -0.00008 0.00008 -0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00006 -0.00005 -0.00001 -0.00003 0.00011 -0.00009 -0.00013 0.00015 -0.00003 0.00007 -0.00001 -0.00006 0.00057 -0.00012 -0.00044 -0.00002 0.00006 -0.00002 -0.00004 0.00007 -0.00005 0.00004 -0.00003 -0.00002 -0.00003 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00014 0.00265 -0.00531 0.00010 -0.00050 0.00055 -0.00025 -0.00014 0.00014 0.00102 0.00063 -0.00032 -0.00087 -0.00024 -0.00038 0.00006 -0.00022 0.00041 0.00028 -0.00030 0.00046 -0.00022 0.00021 -0.00002 -0.00004 -0.00021 -0.00039 -0.00005 -0.00006 -0.00020 -0.00021 -0.00018 0.00003 -0.00017 0.00007 -0.00022 -0.00021 0.00014 -0.00019 -0.00139 0.00004 -0.00078 0.00012 0.00051 -0.00064 -0.00016 -0.00073 0.00089 0.00007 -0.00012 0.00005 -0.00010 -0.00007 0.00017 -0.00008 -0.00003 0.00010 -0.00068 -0.00050 0.00118 -0.00048 0.00085 -0.00038 -0.00013 -0.00013 0.00027 -0.00024 -0.00023 0.00048 -0.00075 0.00064 0.00011 -0.00028 0.00038 -0.00010 0.00064 -0.00092 0.00028 -0.00083 0.00075 0.00008 -0.00025 0.00007 0.00018 0.00162 0.00156 -0.00319 0.00012 0.00006 0.00001 -0.00006 -0.00007 -0.00005 0.00008 0.00027 0.00026 -0.00027 -0.00023 -0.00010 -0.00001 -0.00004 0.00000 0.00002 -0.00016 -0.00006 0.00003 0.00015 -0.00010 -0.00029 -0.00007 -0.00009 -0.00007 -0.00034 -0.00025 0.00028 0.00042 0.00019 0.00009 0.00010 0.00003 0.00000 0.00004 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-0.00015 -0.00026 -0.00006 -0.00004 0.00036 0.00077 -0.00049 -0.00043 0.00054 0.00091 0.00023 0.00008 0.00008 0.00000 0.00005 -0.00008 -0.00003 0.00000 -0.00006 0.00008 0.00002 0.00008 0.00009 0.00001 0.00002 0.00001 0.00004 -0.00003 -0.00001 -0.00012 -0.00015 -0.00007 -0.00010 -0.00004 -0.00004 -0.00006 -0.00006 0.00000 0.00001 0.00002 0.00003 -0.00005 -0.00002 0.00001 0.00004 0.00005 0.00006 0.00004 0.00005 -0.00007 -0.00006 -0.00008 -0.00007 0.00020 -0.00050 0.00023 -0.00047 0.00002 0.00002 0.00001 0.00001 0.00012 -0.00008 0.00008 -0.00011 -0.00010 0.00011 -0.00011 0.00010 0.00007 0.00000 0.00006 -0.00001 -0.00009 -0.00003 -0.00009 -0.00003 2.65894 2.66685 2.63295 2.80258 2.63745 2.77445 2.64827 2.77323 2.63776 1.87819 2.35470 2.73658 2.68953 2.68839 2.77745 2.63054 2.69052 2.69118 2.63931 2.66740 2.66039 2.73417 2.06251 2.63884 2.06486 2.68316 2.06217 2.67752 2.06255 2.64936 2.06393 2.70672 2.09076 2.07734 2.09076 2.07695 2.08991 2.08991 2.07242 2.11544 2.05642 2.05782 1.89929 2.13934 2.09845 2.04539 2.02855 2.07642 2.17821 2.07839 2.15338 2.05142 2.09850 2.04567 2.13901 2.14917 1.99760 2.13641 2.10408 2.04830 2.13081 2.14943 2.13148 2.00227 2.11360 2.11204 2.05754 2.06590 2.11713 2.10015 2.06637 2.06960 2.14722 2.06952 2.07094 2.14272 2.00071 2.16359 2.11889 2.09710 2.09409 2.09200 2.20517 1.97460 2.10341 2.01755 2.02255 2.24308 1.93931 1.83197 1.93960 1.91746 1.91660 1.91735 1.83929 1.93172 1.93127 1.91958 1.91984 1.92075 0.00038 -3.14122 0.00014 -3.14154 -0.00109 3.14048 -3.14061 0.00073 3.13997 -0.00171 -1.06923 -3.14092 1.07056 -0.00384 3.13812 -3.14044 1.06820 -1.06582 -3.13941 0.00199 0.00046 -3.14115 -3.14123 0.00034 -0.00069 3.14091 3.14100 -0.00059 0.00055 -3.14102 -3.14114 0.00048 0.00005 3.14078 -3.14153 -0.00079 -0.00070 3.14098 3.14087 -0.00063 -0.00035 3.14133 -3.14113 0.00055 -3.14083 -0.00015 -0.00008 3.14060 -3.14134 0.00022 0.00025 -3.14138 3.14112 -0.00060 -0.00056 3.14091 3.14157 0.00022 -0.00004 -3.14139 0.00018 3.14149 -3.14149 -0.00019 3.14104 -0.00036 0.00033 -3.14107 -3.14146 0.00022 0.00017 -3.14134 3.14137 -0.00032 -0.00048 3.14102 -3.14110 0.00010 0.00062 -3.14136 0.00020 -3.14105 -3.14159 0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001261 0.000167 0.004481 0.001151 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.199647e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 17 19 22 22 22 23 23 23 10 11 12 21 18 22 20 23 19 29 21 8 10 12 9 13 11 14 15 17 16 21 24 19 25 18 26 18 27 20 28 20 30 31 32 33 34 35 1.4074 1.4112 1.3917 1.4881 1.3959 1.4681 1.4017 1.4677 1.3962 0.9939 1.2456 1.4474 1.4233 1.4233 1.4697 1.3926 1.4242 1.4239 1.3964 1.4113 1.4081 1.4456 1.0915 1.3962 1.0928 1.4196 1.0914 1.4168 1.0916 1.4019 1.0923 1.4324 1.1065 1.0993 1.1065 1.099 1.1061 1.1061 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0013|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 10 12 18 20 19 8 8 10 7 7 9 8 8 11 1 1 7 1 1 9 2 2 7 8 8 21 9 9 19 10 10 18 12 12 18 11 11 20 3 3 15 5 5 14 4 4 17 2 2 6 3 3 3 30 30 31 4 4 4 33 33 34 1 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 21 22 23 29 10 12 12 9 13 13 11 14 14 7 15 15 9 17 17 7 16 16 21 24 24 19 25 25 18 26 26 18 27 27 20 28 28 15 16 16 14 20 20 17 19 19 6 13 13 30 31 32 31 32 32 33 34 35 34 35 35 118.7329 121.1486 117.7313 117.8926 108.7386 122.5595 120.2122 117.2283 116.2763 119.0256 124.6981 119.056 123.417 117.527 120.2414 117.2041 122.5544 123.1338 114.4577 122.4085 120.6211 117.3781 122.0007 123.1921 122.039 114.7689 121.1081 121.0384 117.8534 118.3689 121.3103 120.3208 118.4375 118.5647 122.9978 118.5787 118.648 122.7733 114.6398 123.9501 121.4101 120.2047 119.9274 119.8679 126.3462 113.144 120.5098 115.408 115.8003 128.7917 111.111 104.9574 111.1258 109.8865 109.7813 109.8814 105.3858 110.6767 110.6482 110.0016 110.0147 110.0243 -DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 10 10 21 21 12 12 22 22 18 18 18 23 23 20 20 20 29 29 10 10 12 12 8 8 12 12 8 8 10 10 7 7 13 13 7 7 9 9 8 8 14 14 8 8 11 11 1 1 7 7 1 1 9 9 2 2 7 7 8 8 24 24 9 9 25 25 10 10 26 26 12 12 27 27 11 11 28 28 5 5 14 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 10 10 11 11 12 12 21 21 18 18 22 22 22 20 20 23 23 23 19 19 8 8 8 8 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 21 21 21 21 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 7 15 9 17 7 16 6 13 15 16 30 31 32 17 19 33 34 35 14 20 9 13 9 13 1 15 1 15 2 16 2 16 11 14 11 14 21 24 21 24 1 17 1 17 19 25 19 25 18 26 18 26 20 28 20 28 18 27 18 27 2 6 2 6 5 20 5 20 3 16 3 16 3 15 3 15 4 19 4 19 4 17 4 0.0231 -179.9804 0.0051 -179.9992 -0.0633 179.936 -179.9703 0.0502 179.922 -0.0943 -61.26 -179.9822 61.2942 -0.1922 179.8254 -179.965 61.151 -61.0802 -179.8797 0.1092 0.0262 -179.9773 -179.975 0.0216 -0.0396 179.964 179.9615 -0.0349 0.0268 -179.9725 -179.9743 0.0265 0.0019 179.9516 -179.9944 -0.0447 -0.0336 179.9732 179.9627 -0.0306 -0.0176 179.9871 -179.9702 0.0345 -179.9561 -0.009 -0.0057 179.9414 -179.9826 0.0137 0.0138 -179.9899 179.9698 -0.0378 -0.0345 179.9579 180.0029 0.0163 0.0022 -179.9844 -0.0011 180.0226 -180.0074 0.0163 179.9672 -0.0217 0.0184 -179.9705 -179.9989 0.0169 0.0047 -179.9794 179.9927 -0.0247 -0.0213 179.9613 -179.9755 0.0057 0.0324 -179.9864 0.0165 -179.967 -179.9946 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838289 0.000000 4.656550 4.799296 0.000000 4.795851 8.464647 9.447638 0.000000 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0.75285 0.68710 0.97482 0.69359 0.97784 0.21368 0.05600 0.17987 0.51171 0.24612 0.51085 0.22697 0.50865 0.20218 0.51174 0.20694 0.51097 0.20464 0.47068 0.14717 0.51589 0.25287 0.51350 0.23868 0.51589 0.25287 0.51291 0.23940 0.51521 0.24872 0.51521 0.24872 3.9072 7.3054 0.9222 8.3358 -90.6469 -147.1568 -133.8130 -2.7588 1.3183 -1.0359 33.2253 -23.2846 -9.9407 -2.7588 1.3183 -1.0359 12.8914 140.5484 -26.2117 87.5858 167.4894 12.8443 -4.3374 8.9741 6.2757 15.1236 -6145.0392 -3257.3683 -190.9912 26.4362 -55.4065 -129.2185 -184.6039 -119.5574 -146.5629 -1816.1764 -1412.6647 -516.9780 -33.4510 -54.2904 25.5262 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897308 0.000000 4.762119 4.873657 0.000000 4.874508 8.562151 9.633412 0.000000 5.608564 7.687922 10.114874 2.681117 0.000000 6.432249 2.314451 7.188070 8.998045 7.447209 0.000000 2.454440 2.445498 4.229962 6.475385 6.198191 4.126505 0.000000 2.911100 2.860986 5.677311 5.709314 4.968850 3.673433 1.447400 0.000000 2.493327 4.326981 6.455336 4.239649 3.730666 4.959851 2.477583 1.469692 0.000000 1.407360 3.716840 3.652412 6.139305 6.465754 5.546651 1.423332 2.517591 2.866474 0.000000 1.411183 5.109380 6.036450 3.750219 4.200475 6.163854 2.802617 2.494245 1.424152 2.425198 0.000000 3.728844 1.391723 3.736364 7.889040 7.447238 3.589691 1.423269 2.488754 3.796184 2.430084 4.224715 0.000000 4.301818 2.485319 6.476337 6.607231 5.321194 2.428535 2.447500 1.392592 2.535639 3.766996 3.799742 2.839307 0.000000 3.757425 5.302654 7.876019 3.663825 2.420805 5.368101 3.815886 2.548054 1.423918 4.287086 2.435197 5.029192 3.046932 0.000000 2.393214 4.218684 2.369842 7.266905 7.820564 6.346964 2.472816 3.803882 4.262083 1.396404 3.683498 2.827323 4.920190 5.680996 0.000000 4.228590 2.392042 2.482925 8.826553 8.672396 4.705943 2.476361 3.791392 4.953683 2.821579 5.079267 1.408066 4.247032 6.277993 2.473702 0.000000 2.373224 6.510186 7.131678 2.501903 3.730437 7.429366 4.211072 3.808997 2.484805 3.672003 1.411265 5.631291 5.014769 2.839505 4.765049 6.428350 0.000000 3.690749 3.684058 1.395887 8.537651 8.818749 5.979024 2.837259 4.284512 5.120831 2.418489 4.843496 2.426949 5.095580 6.532934 1.419620 1.416829 6.048625 0.000000 4.212909 6.644290 8.744781 2.365381 1.396226 6.756036 4.930228 3.820591 2.455856 5.092459 2.804281 6.244172 4.441708 1.396204 6.435219 7.403964 2.460981 7.467934 0.000000 3.665668 7.162661 8.413760 1.401704 2.448872 7.675626 5.086541 4.313888 2.845331 4.840380 2.418683 6.495335 5.263097 2.448117 6.045470 7.465970 1.401945 7.256363 1.432445 0.000000 5.191746 1.488085 6.220206 8.027978 6.745377 1.245650 2.886817 2.496670 3.869276 4.309295 4.988422 2.508742 1.445627 4.492488 5.167770 3.776285 6.297609 4.935407 5.886872 6.666758 0.000000 6.096178 5.109154 1.468110 10.965456 11.248961 7.352891 5.140642 6.556158 7.531297 4.868758 7.292490 4.279719 7.118961 8.926865 3.720341 2.872979 8.467612 2.451743 9.909240 9.701269 6.572038 0.000000 5.138327 9.399347 9.756967 1.467662 4.147420 10.100858 7.134470 6.616711 5.182039 6.517977 4.332373 8.555247 7.676213 4.901108 7.447459 9.317731 2.924011 8.811674 3.723454 2.458376 9.049314 11.162528 0.000000 5.001364 3.455152 7.558261 6.449565 4.763841 2.683370 3.456794 2.177908 2.822470 4.685820 4.227911 3.929494 1.091464 2.785865 5.917681 5.336615 5.247473 6.172716 4.137157 5.202198 2.145517 8.209160 7.660092 0.000000 4.675937 5.228526 8.437123 4.502928 2.620240 4.827602 4.234374 2.811797 2.196869 4.984355 3.440280 5.245587 2.773563 1.092754 6.373743 6.592598 3.931742 7.056563 2.137557 3.426620 4.159845 9.366198 5.835998 2.144504 0.000000 2.626426 5.309901 2.573373 7.321021 8.233707 7.426847 3.463509 4.689631 4.895831 2.173704 4.033452 3.918657 5.896493 6.272985 1.091370 3.459282 4.858607 2.184202 6.837617 6.226814 6.235925 4.038968 7.283583 6.850024 7.075968 0.000000 5.319901 2.584909 2.801389 9.877147 9.594037 4.767337 3.448984 4.643421 5.910514 3.912702 6.138437 2.155018 4.849244 7.179345 3.477567 1.091594 7.501949 2.209878 8.366181 8.505155 4.072177 2.596613 10.399949 5.909105 7.387979 4.381814 0.000000 2.540190 7.190108 7.087301 2.831784 4.638825 8.321438 4.786985 4.653575 3.456838 3.946226 2.159340 6.166519 5.941085 3.931118 4.785293 6.767758 1.092261 6.164518 3.469013 2.194609 7.147191 8.495438 2.669676 6.265991 5.023606 4.629647 7.858636 0.000000 5.980193 8.536816 10.633086 2.130766 0.993925 8.408273 6.886864 5.751347 4.412357 6.987043 4.611984 8.195597 6.227043 3.234171 8.293076 9.359904 3.844929 9.386094 1.956774 2.448649 7.663755 11.834319 3.528642 5.726910 3.583523 8.593161 10.322103 4.584488 0.000000 6.377307 4.870292 2.133062 11.189311 11.322616 7.028202 5.191152 6.548265 7.610011 5.098194 7.491555 4.204402 6.987690 8.971283 4.090171 2.858225 8.715576 2.774323 10.013526 9.896450 6.332654 1.106525 11.462206 8.062147 9.338261 4.534438 2.388693 8.817531 11.949298 0.000000 6.808639 6.207534 2.048603 11.676603 12.133440 8.451018 6.116335 7.551006 8.444151 5.685460 8.082371 5.343923 8.179161 9.855963 4.417810 3.944136 9.175620 3.323461 10.772333 10.462354 7.667388 1.099257 11.760495 9.270535 10.350696 4.495722 3.690040 9.093884 12.672019 1.805622 0.000000 6.378681 4.869695 2.133242 11.190758 11.323734 7.028068 5.191978 6.549315 7.611364 5.099362 7.492993 4.204387 6.988531 8.972543 4.091343 2.857646 8.717123 2.774786 10.014817 9.897910 6.332823 1.106521 11.464388 8.063202 9.339254 4.535853 2.386390 8.819229 11.950167 1.810395 1.805562 0.000000 6.235961 10.418775 10.850109 2.053714 4.530172 11.007345 8.193212 7.604682 6.149253 7.611991 5.391775 9.616062 8.597038 5.707121 8.545422 10.405982 3.992723 9.910678 4.417789 3.333942 9.996904 12.259195 1.099005 8.491987 6.555101 8.364787 11.485850 3.764245 3.727484 12.557986 12.848374 12.560061 0.000000 4.901217 9.316574 9.379793 2.126910 4.670960 10.157035 7.002800 6.614491 5.239459 6.282973 4.262440 8.402737 7.741505 5.136101 7.119704 9.080746 2.907058 8.497229 4.092626 2.772794 9.068209 10.798314 1.106051 7.814896 6.115420 6.886266 10.164635 2.458280 4.146318 11.197468 11.354802 11.052510 1.806299 0.000000 4.902916 9.315911 9.381915 2.126557 4.667799 10.154855 7.002711 6.613157 5.237969 6.284089 4.262685 8.402740 7.739325 5.133498 7.121613 9.081499 2.908109 8.498773 4.090071 2.771860 9.066423 10.799856 1.106055 7.811821 6.112396 6.889038 10.165368 2.461823 4.144339 11.051136 11.356783 11.201084 1.806447 1.812321 0.000000 0.4353027 0.1503689 0.1119260 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= 241 242 242 242 242 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 10968 LenP2D= 35178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.62752907790 -1104.72483055046 -0.097301472557 -1104.77238581894 -0.047555268483 -1104.35744969496 0.414936123982 -1104.93895371489 -0.581504019927 -1104.96176033083 -0.022806615946 -1104.96846609331 -0.006705762474 -1104.96908383284 -0.000617739531 -1104.96910537894 -0.000021546103 -1104.96911293968 -0.000007560741 -1104.96907349657 0.000039443116 -1104.96908098059 -0.000007484026 -1104.96907656227 0.000004418318 -1104.96908175229 -0.000005190011 -1104.96908195100 -0.000000198713 -1104.96908195332 -0.000000002323 -1104.96908195357 -0.000000000244 -1104.96908195359 -0.000000000025 -1104.96908195362 -0.000000000024 -1104.96908195 19 1.101101118197e+03 -6.244646211917e+03 2.207729723216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53721207e+00 2.87414791e+00 3.62833501e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002440312 0.002839679 0.000414507 -0.005210592 -0.006560880 -0.000867695 -0.009990312 0.014091857 0.001255482 0.013234274 -0.002279910 0.000176291 0.023661100 -0.003646434 0.000332266 -0.012638806 -0.081788668 -0.009351079 -0.004429250 -0.000431425 -0.000188370 0.003570470 0.023106546 0.002649720 -0.003679109 -0.008976522 -0.001139656 -0.002375464 0.005078397 0.000482551 0.006527594 0.013820492 0.001742229 0.003635708 0.022979781 0.002645850 0.002251341 -0.023696174 -0.002527457 -0.005837818 0.000065965 -0.000195706 -0.005982900 -0.006433253 -0.000899744 -0.000815379 -0.003731315 -0.000447830 -0.003314883 -0.001703901 -0.000281308 0.016827243 0.006387853 0.001197779 -0.008793609 0.000355275 -0.000258059 -0.003933915 -0.017875459 -0.002072483 0.006779614 0.051214219 0.005808606 0.002023026 0.013091551 0.001513678 0.013502884 -0.006566820 -0.000308925 0.000238224 -0.000711089 -0.000075116 0.002513894 0.001067685 0.000215870 0.000547620 0.002131496 0.000250129 -0.003743045 -0.001908126 -0.000310972 -0.000924781 0.002608317 0.000246935 -0.004435067 -0.001027082 -0.000244621 -0.004868396 -0.003983202 -0.005206551 -0.007756467 -0.002712620 -0.000539927 -0.005120157 -0.005002304 0.003894191 0.000495321 0.008794541 0.000980679 -0.002329372 0.005226848 0.004998311 -0.002069304 0.006174683 -0.003889576 0.081788668 0.011782455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1104.98491214780 -1104.98494244885 -0.000030301055 -1104.98491360083 0.000028848026 -1104.98495187278 -0.000038271953 -1104.98495300941 -0.000001136632 -1104.98495305406 -0.000000044648 -1104.98495306868 -0.000000014614 -1104.98495306929 -0.000000000615 -1104.98495306937 -0.000000000083 -1104.98495306940 -0.000000000028 -1104.98495307 10 1.099975574465e+03 -6.200883033809e+03 2.186438148859e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.837647 -18.833136 -18.811344 -18.810564 -18.803473 -18.747043 -10.020954 -9.997753 -9.995420 -9.994255 -9.990077 -9.989922 -9.987031 -9.980298 -9.961966 -9.956683 -9.945066 -9.937913 -9.935981 -9.927524 -9.918953 -9.917389 -9.916367 -1.022287 -1.011959 -1.000411 -0.987028 -0.979252 -0.937234 -0.812987 -0.807231 -0.767457 -0.722820 -0.713893 -0.702913 -0.687413 -0.671454 -0.652616 -0.614882 -0.600346 -0.588000 -0.573253 -0.544095 -0.528973 -0.515719 -0.506472 -0.485149 -0.480244 -0.465860 -0.449895 -0.446426 -0.445196 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0.497064 0.514570 0.516714 0.538357 0.548592 0.558175 0.568625 0.575122 0.576626 0.600666 0.607194 0.612257 0.644535 0.655616 0.665694 0.674123 0.688703 0.696006 0.702559 0.732810 0.754397 0.754417 0.763389 0.782523 0.801889 0.810276 0.816503 0.823167 0.843479 0.860508 0.860854 0.863402 0.871478 0.892772 0.896543 0.925945 0.940956 0.961174 0.969258 0.980267 0.992109 0.998651 1.003360 1.025067 1.027186 1.042488 1.047039 1.056789 1.060992 1.073693 1.089671 1.106355 1.117621 1.131151 1.138583 1.170715 1.178336 1.188985 1.205450 1.251221 1.272073 1.293684 1.323223 1.390387 1.439650 1.445077 1.659681 1.709409 1.739702 1.759761 1.804846 1.828729 22.210701 22.410949 22.463078 22.484783 22.489133 22.501283 22.548390 22.559844 22.578516 22.593402 22.670562 22.685614 22.707029 22.713842 22.743174 22.778782 22.792470 41.492707 41.513049 41.524095 41.551414 41.559333 41.567756 29.115063 29.116701 29.115098 29.116268 29.116784 29.116818 15.956920 15.955283 15.954286 15.954183 15.954059 15.957028 15.954947 15.958348 15.958162 15.953494 15.952734 15.950195 15.952651 15.953099 15.952664 15.952672 15.952879 2.540658 2.483813 2.499493 2.544420 2.652104 2.728228 1.627021 1.685414 1.628172 1.830181 1.719007 1.757185 1.779232 1.673391 1.703134 1.781590 1.736132 1.850022 1.557610 1.830030 1.595597 1.631551 1.746910 1.596549 1.607015 1.688578 1.627155 1.684337 1.200199 1.200232 1.252963 1.256685 1.565111 1.422496 1.563406 1.471641 1.450722 1.743389 1.361420 1.488730 1.856305 2.348526 1.287551 2.130654 1.454247 2.250465 1.757300 2.067893 1.747862 2.203726 2.280293 1.556801 1.986700 1.527695 2.468714 1.749800 1.804485 1.826912 1.825074 1.689460 1.712017 1.715472 2.072746 1.960420 2.233715 1.937275 2.272772 2.494447 1.366739 1.710350 1.196021 2.009776 1.693275 1.626592 1.549995 1.727992 2.179945 1.720339 1.992552 1.173985 1.352481 2.259036 1.174822 1.635524 2.149224 1.718875 2.155646 1.857558 1.120075 1.766675 2.120785 1.504027 1.128039 1.897659 1.496444 1.696366 1.219039 1.753442 1.579701 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57.404132 57.390583 57.408877 57.391151 57.405379 57.405421 57.408076 57.402002 57.399889 57.404445 57.402441 57.402973 57.395954 57.388281 57.382150 105.845804 105.845492 105.842020 105.841618 105.840479 105.840356 1.099975574465D+03 PT2390.300S 2017-10-15T17:02:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.268348 -0.248034 -0.245574 -0.291111 -0.413475 -0.162795 -0.051063 0.427760 0.335176 0.273071 0.140796 0.240873 -0.492455 -0.504980 -0.575048 -0.575688 -0.521268 0.393306 0.088592 0.245361 0.093966 -0.536236 -0.524348 0.242170 0.262180 0.289176 0.281319 0.284390 0.382151 0.231246 0.247814 0.231243 0.247689 0.236074 0.236070 0.00000 -18.74704 -10.02095 -9.99775 -9.99542 -9.99426 -9.99008 -9.98992 -9.98703 -9.98030 -9.96197 -9.95668 -9.94507 -9.93791 -9.93598 -9.92752 -9.91895 -9.91739 -9.91637 -1.02229 -1.01196 -1.00041 -0.98703 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83765 -18.83314 -18.81134 -18.81056 -18.80347 -18.74704 -10.02095 -9.99775 -9.99542 -9.99426 -9.99008 -9.98992 -9.98703 -9.98030 -9.96197 -9.95668 -9.94507 -9.93791 -9.93598 -9.92752 -9.91895 -9.91739 -9.91637 -1.02229 -1.01196 -1.00041 -0.98703 -0.97925 -0.93723 -0.81299 -0.80723 -0.76746 -0.72282 -0.71389 -0.70291 -0.68741 -0.67145 -0.65262 -0.61488 -0.60035 -0.58800 -0.57325 -0.54409 -0.52897 -0.51572 -0.50647 -0.48515 -0.48024 -0.46586 -0.44990 -0.44643 -0.44520 -0.42947 -0.42616 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13229 0.85936 0.94427 0.91374 0.98268 1.18737 1.27458 0.16795 0.36271 0.45633 1.13242 0.85923 0.95403 0.90768 1.19218 0.98994 1.22977 0.38283 0.15524 0.45690 1.13233 0.85935 0.94636 0.90196 0.96945 1.15781 1.30139 0.14655 0.36573 0.47478 1.13228 0.85944 0.93802 0.90415 1.07360 1.05474 1.31111 0.29709 0.25397 0.48408 1.13230 0.85944 0.94850 0.90086 0.98406 1.16431 1.30855 0.20773 0.39226 0.52155 1.13254 0.85913 0.97886 0.85656 1.27305 1.06477 1.03492 0.40266 0.22787 0.37331 1.17414 0.81381 0.73804 0.47580 0.91414 0.90596 0.85829 -0.08728 -0.05618 0.25448 1.17438 0.81375 0.75850 0.39962 0.91129 0.93739 0.74718 -0.20451 -0.14787 0.20918 1.17424 0.81383 0.74303 0.45939 0.91586 0.89526 0.82869 -0.14888 -0.25303 0.23338 1.17439 0.81374 0.76991 0.33137 0.77932 0.94037 0.82781 -0.02800 -0.06592 0.19643 1.17438 0.81373 0.76412 0.37675 0.82738 0.87833 0.83907 -0.00149 -0.00746 0.19479 1.17440 0.81371 0.76847 0.37152 0.95556 0.78421 0.80193 -0.04650 -0.02327 0.18123 1.17422 0.81408 0.73726 0.57309 0.89706 0.92895 0.83676 0.15850 0.08566 0.26048 1.17427 0.81401 0.74347 0.58178 0.90038 0.95046 0.79497 0.12376 0.17815 0.23853 1.17422 0.81410 0.73811 0.57933 0.88969 0.94492 0.83466 0.13167 0.19962 0.24958 1.17421 0.81407 0.73643 0.56956 0.93748 0.89182 0.84243 0.18278 0.11423 0.28269 1.17422 0.81405 0.73875 0.56033 0.89503 0.94374 0.83002 0.11101 0.16447 0.27653 1.17448 0.81398 0.77645 0.33672 0.85719 0.86969 0.79668 -0.13803 -0.06840 0.19846 1.17437 0.81392 0.76580 0.33777 0.85175 0.86731 0.83735 0.01148 0.03182 0.20086 1.17438 0.81394 0.76748 0.33416 0.78841 0.92108 0.84074 -0.01091 -0.07906 0.21398 1.17463 0.81385 0.79839 0.25794 0.85547 0.82133 0.76517 0.18345 0.05027 0.17143 1.17435 0.81431 0.74932 0.69200 0.70009 0.96636 0.96897 0.06987 0.21260 0.18733 1.17436 0.81430 0.75000 0.69115 0.97305 0.68790 0.97083 0.21794 0.05834 0.18345 0.51125 0.24579 0.51065 0.22870 0.50639 0.20866 0.50870 0.21208 0.50890 0.21207 0.47217 0.14379 0.51119 0.25901 0.51252 0.23770 0.51120 0.25905 0.51197 0.23773 0.51079 0.25503 0.51077 0.25499 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.281258 -0.260208 -0.255706 -0.308484 -0.419549 -0.203653 0.008802 0.401093 0.338247 0.260580 0.140412 0.218725 -0.466068 -0.499779 -0.555872 -0.545702 -0.508150 0.382777 0.107572 0.235795 0.108063 -0.535200 -0.521317 0.242958 0.260646 0.284949 0.279217 0.279030 0.384043 0.229798 0.249786 0.229740 0.250297 0.234177 0.234240 0.00000 1.42130056e+00 3.04992438e+00 3.77273323e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6126 7.7521 0.9589 8.6062 -90.6509 -149.9843 -134.6244 -1.6764 1.4448 -1.2135 34.4356 -24.8978 -9.5378 -1.6764 1.4448 -1.2135 -7.3773 151.4385 -26.4524 93.3138 177.7187 13.2645 -4.1926 9.1638 7.4072 16.1223 -6282.5617 -3383.4137 -193.5382 102.2551 -48.0499 -101.1096 -193.0519 -121.6692 -150.1710 -1870.4444 -1461.0461 -530.0824 -32.1024 -53.7506 33.1165 0 -1104.9849531 6.391E-9 3.682E-4 25.602023,-18.510886,-7.0911369,-1.2463279,1.0741537,-0.9021951 C01 [X(C17H12O6)] 1.4213006 3.0499244 0.3772733 @ -0.000190087 -0.000162699 -0.000027936 0.001427198 -0.000871500 -0.000056856 0.000421511 -0.000520815 -0.000045175 -0.000603336 -0.000189400 -0.000028596 -0.000334509 0.000424554 0.000036321 0.000515091 0.000184643 0.000028664 -0.000309822 0.000151371 0.000005155 0.000151869 -0.000891674 -0.000093567 -0.000119370 0.000855882 0.000092385 0.000250517 0.000074681 0.000018586 -0.000273155 -0.000457296 -0.000058727 -0.000060794 0.000402348 0.000043331 0.000692593 0.000531721 0.000076221 0.000162670 -0.000372914 -0.000035848 0.000245694 0.000222240 0.000028402 -0.000048771 0.000000120 -0.000003683 0.000176890 0.000096275 0.000016326 -0.000523784 0.000323123 0.000028731 0.000461840 -0.000155472 -0.000004017 0.000571139 0.000188685 0.000033474 -0.002316247 0.000255052 -0.000024564 -0.000253501 -0.000042387 -0.000013137 -0.000067483 0.000143575 0.000003432 -0.000069195 -0.000090229 -0.000012144 -0.000072125 0.000064621 0.000004280 -0.000045340 -0.000056425 -0.000007979 0.000061900 -0.000002093 -0.000000707 -0.000017546 -0.000030864 -0.000002583 0.000021067 -0.000184291 -0.000020373 0.000020089 0.000093492 0.000037371 -0.000050058 -0.000013899 -0.000003574 0.000017680 0.000100902 -0.000013310 0.000033681 0.000037782 0.000003938 0.000063062 -0.000053373 -0.000022939 0.000060631 -0.000055739 0.000019098 300.1782999999998 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000183408 EM64L-G09RevD.01 15-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12765.inp" -scrdir="/scratch/" chk=000183408-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 000183408 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002312 0.000371 0.007849 0.002392 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.755652e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1809.4843752690 254 600 254 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.897307 0.000000 4.762118 4.873656 0.000000 4.874509 8.562151 9.633412 0.000000 5.608563 7.687922 10.114874 2.681116 0.000000 6.432248 2.314451 7.188069 8.998045 7.447209 0.000000 2.454440 2.445498 4.229962 6.475385 6.198190 4.126505 0.000000 2.911099 2.860986 5.677311 5.709314 4.968850 3.673433 1.447400 0.000000 2.493326 4.326981 6.455336 4.239649 3.730666 4.959851 2.477583 1.469692 0.000000 1.407360 3.716840 3.652412 6.139305 6.465754 5.546651 1.423331 2.517591 2.866474 0.000000 1.411182 5.109380 6.036449 3.750220 4.200475 6.163854 2.802617 2.494246 1.424153 2.425198 0.000000 3.728844 1.391722 3.736364 7.889040 7.447238 3.589690 1.423269 2.488754 3.796184 2.430085 4.224716 0.000000 4.301818 2.485320 6.476336 6.607231 5.321194 2.428535 2.447500 1.392592 2.535639 3.766996 3.799742 2.839306 0.000000 3.757425 5.302654 7.876019 3.663824 2.420805 5.368101 3.815886 2.548054 1.423918 4.287086 2.435197 5.029192 3.046932 0.000000 2.393214 4.218683 2.369842 7.266905 7.820564 6.346964 2.472815 3.803882 4.262083 1.396404 3.683498 2.827323 4.920190 5.680996 0.000000 4.228590 2.392042 2.482924 8.826553 8.672396 4.705944 2.476361 3.791392 4.953683 2.821579 5.079267 1.408067 4.247033 6.277993 2.473702 0.000000 2.373224 6.510186 7.131678 2.501904 3.730437 7.429366 4.211071 3.808997 2.484805 3.672003 1.411265 5.631291 5.014769 2.839505 4.765049 6.428350 0.000000 3.690749 3.684058 1.395886 8.537651 8.818749 5.979025 2.837259 4.284512 5.120832 2.418490 4.843496 2.426949 5.095580 6.532934 1.419619 1.416829 6.048625 0.000000 4.212909 6.644290 8.744781 2.365381 1.396226 6.756037 4.930228 3.820591 2.455856 5.092459 2.804282 6.244173 4.441708 1.396204 6.435219 7.403964 2.460981 7.467935 0.000000 3.665668 7.162662 8.413760 1.401703 2.448872 7.675627 5.086541 4.313889 2.845332 4.840380 2.418683 6.495336 5.263097 2.448117 6.045471 7.465971 1.401945 7.256363 1.432446 0.000000 5.191745 1.488086 6.220206 8.027979 6.745377 1.245650 2.886817 2.496670 3.869276 4.309295 4.988422 2.508741 1.445627 4.492489 5.167770 3.776285 6.297610 4.935407 5.886872 6.666759 0.000000 6.096178 5.109154 1.468109 10.965456 11.248961 7.352891 5.140642 6.556158 7.531297 4.868758 7.292490 4.279719 7.118961 8.926865 3.720341 2.872979 8.467611 2.451743 9.909240 9.701269 6.572037 0.000000 5.138327 9.399348 9.756967 1.467662 4.147420 10.100858 7.134470 6.616712 5.182039 6.517978 4.332373 8.555247 7.676213 4.901108 7.447460 9.317731 2.924011 8.811675 3.723454 2.458375 9.049315 11.162528 0.000000 5.001364 3.455152 7.558261 6.449565 4.763841 2.683370 3.456795 2.177908 2.822470 4.685820 4.227912 3.929494 1.091465 2.785865 5.917680 5.336616 5.247473 6.172716 4.137157 5.202199 2.145517 8.209160 7.660093 0.000000 4.675937 5.228526 8.437122 4.502928 2.620239 4.827602 4.234374 2.811798 2.196869 4.984355 3.440280 5.245587 2.773564 1.092754 6.373743 6.592599 3.931742 7.056564 2.137557 3.426620 4.159846 9.366198 5.835997 2.144505 0.000000 2.626426 5.309900 2.573373 7.321021 8.233706 7.426847 3.463508 4.689630 4.895831 2.173703 4.033452 3.918657 5.896492 6.272984 1.091370 3.459281 4.858607 2.184202 6.837617 6.226814 6.235924 4.038968 7.283584 6.850023 7.075968 0.000000 5.319901 2.584908 2.801388 9.877147 9.594036 4.767337 3.448984 4.643420 5.910514 3.912701 6.138437 2.155017 4.849244 7.179345 3.477566 1.091594 7.501949 2.209878 8.366181 8.505156 4.072176 2.596613 10.399949 5.909105 7.387979 4.381813 0.000000 2.540191 7.190109 7.087301 2.831784 4.638824 8.321438 4.786985 4.653576 3.456838 3.946226 2.159340 6.166520 5.941085 3.931118 4.785294 6.767758 1.092261 6.164519 3.469012 2.194608 7.147191 8.495438 2.669676 6.265991 5.023606 4.629647 7.858636 0.000000 5.980193 8.536817 10.633086 2.130766 0.993926 8.408274 6.886864 5.751347 4.412357 6.987043 4.611984 8.195598 6.227043 3.234171 8.293076 9.359904 3.844929 9.386094 1.956773 2.448649 7.663756 11.834319 3.528641 5.726910 3.583523 8.593161 10.322102 4.584488 0.000000 6.377307 4.870291 2.133063 11.189311 11.322616 7.028202 5.191152 6.548264 7.610011 5.098194 7.491555 4.204402 6.987689 8.971283 4.090170 2.858224 8.715576 2.774322 10.013526 9.896451 6.332654 1.106526 11.462206 8.062147 9.338261 4.534438 2.388693 8.817532 11.949298 0.000000 6.808639 6.207533 2.048603 11.676603 12.133440 8.451018 6.116335 7.551006 8.444150 5.685460 8.082370 5.343923 8.179161 9.855962 4.417810 3.944135 9.175620 3.323461 10.772333 10.462354 7.667388 1.099257 11.760495 9.270535 10.350696 4.495721 3.690039 9.093884 12.672018 1.805622 0.000000 6.378681 4.869695 2.133242 11.190759 11.323734 7.028068 5.191979 6.549316 7.611364 5.099363 7.492993 4.204387 6.988531 8.972544 4.091343 2.857646 8.717123 2.774786 10.014817 9.897911 6.332823 1.106521 11.464388 8.063203 9.339255 4.535853 2.386390 8.819230 11.950167 1.810395 1.805561 0.000000 6.235961 10.418776 10.850109 2.053715 4.530173 11.007346 8.193212 7.604682 6.149254 7.611991 5.391776 9.616063 8.597038 5.707121 8.545423 10.405982 3.992723 9.910678 4.417789 3.333942 9.996904 12.259195 1.099005 8.491987 6.555101 8.364787 11.485850 3.764245 3.727484 12.557986 12.848374 12.560062 0.000000 4.901218 9.316575 9.379793 2.126910 4.670960 10.157035 7.002800 6.614491 5.239460 6.282973 4.262440 8.402738 7.741505 5.136101 7.119705 9.080747 2.907059 8.497229 4.092626 2.772793 9.068209 10.798314 1.106051 7.814897 6.115420 6.886267 10.164635 2.458281 4.146317 11.197468 11.354802 11.052510 1.806299 0.000000 4.902915 9.315911 9.381915 2.126558 4.667799 10.154855 7.002711 6.613157 5.237968 6.284089 4.262684 8.402740 7.739325 5.133497 7.121614 9.081499 2.908109 8.498773 4.090070 2.771859 9.066423 10.799856 1.106056 7.811820 6.112395 6.889038 10.165367 2.461822 4.144339 11.051135 11.356783 11.201084 1.806447 1.812321 0.000000 C17H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.1782999999998 AuxInfo=1/0/N:22,23,15,16,14,13,17,18,9,8,19,11,20,10,12,21,7,5,6,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:35OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s7;s1s9;s2s7;s8;s9;s10;s12;s11;s3s15s16;s5s14;s4s17s19;s2s6s13;s3;s4;s13;s14;s15;s16;s17;s5;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4353027 0.1503689 0.1119260 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 69154 LenC2= 10968 LenP2D= 35178. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.50D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 240 240 240 240 240 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1104.65085297144 -1104.73022305051 -0.079370079072 -1104.74518218438 -0.014959133871 -1104.38413205089 0.361050133498 -1104.96448592670 -0.580353875813 -1104.97526446814 -0.010778541445 -1104.98401953225 -0.008755064104 -1104.98477186807 -0.000752335821 -1104.98480728267 -0.000035414599 -1104.98482062530 -0.000013342634 -1104.98494552158 -0.000124896278 -1104.98494829203 -0.000002770454 -1104.98494502385 0.000003268180 -1104.98495088184 -0.000005857989 -1104.98495123950 -0.000000357657 -1104.98495124961 -0.000000010115 -1104.98495125020 -0.000000000588 -1104.98495125021 -0.000000000005 -1104.98495125025 -0.000000000041 -1104.98495125 19 1.099975607260e+03 -6.200882910740e+03 2.186437976960e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652576 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 1.12D+03 2.13D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 3.39D+02 2.67D+00. 105 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 2.48D+00 1.30D-01. 105 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 2.76D-03 4.41D-03. 95 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 6.18D-07 8.07D-05. 24 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 7.21D-11 6.78D-07. 2 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 9.41D-15 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 541 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.576 -5.643 269.056 -0.007 0.023 87.845 660.379 -43.049 695.207 -0.041 0.127 134.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4120.600S 2017-10-15T17:19:58.000+02:00 -18.83765 -18.83314 -18.81134 -18.81056 -18.80348 -18.74705 -10.02095 -9.99775 -9.99541 -9.99426 -9.99008 -9.98993 -9.98703 -9.98029 -9.96197 -9.95669 -9.94506 -9.93792 -9.93598 -9.92752 -9.91896 -9.91739 -9.91637 -1.02229 -1.01196 -1.00041 -0.98703 -0.97925 -0.93724 -0.81299 -0.80723 -0.76746 -0.72282 -0.71389 -0.70291 -0.68742 -0.67145 -0.65262 -0.61488 -0.60035 -0.58800 -0.57325 -0.54410 -0.52897 -0.51572 -0.50647 -0.48515 -0.48025 -0.46586 -0.44990 -0.44643 -0.44519 -0.42947 -0.42616 -0.42012 -0.41390 -0.40855 -0.40305 -0.39730 -0.38878 -0.38788 -0.37993 -0.36722 -0.36069 -0.35817 -0.34955 -0.32930 -0.32567 -0.32398 -0.31621 -0.31580 -0.31388 -0.30127 -0.29929 -0.29850 -0.24657 -0.23366 -0.22315 -0.22179 -0.20216 -0.19170 -0.10183 -0.05584 -0.04872 -0.04569 -0.00912 -0.00284 0.02679 0.03835 0.04507 0.05869 0.06332 0.06828 0.08130 0.08677 0.08978 0.09920 0.11368 0.13272 0.13694 0.13870 0.13916 0.14345 0.15078 0.15290 0.15886 0.16544 0.16991 0.17447 0.18141 0.19703 0.20500 0.20563 0.21232 0.21892 0.22021 0.22336 0.23154 0.23386 0.23580 0.25663 0.25860 0.26425 0.26450 0.26974 0.28087 0.28305 0.28609 0.29382 0.29702 0.30820 0.31505 0.31752 0.32147 0.32238 0.33459 0.34554 0.34792 0.34998 0.35455 0.36206 0.37378 0.37661 0.38320 0.38635 0.39154 0.40219 0.40672 0.41429 0.41484 0.41674 0.43480 0.43830 0.43893 0.45323 0.46590 0.47170 0.48578 0.49003 0.49710 0.51459 0.51667 0.53836 0.54860 0.55817 0.56864 0.57512 0.57664 0.60068 0.60724 0.61225 0.64452 0.65564 0.66569 0.67413 0.68873 0.69601 0.70256 0.73282 0.75440 0.75441 0.76339 0.78250 0.80189 0.81028 0.81648 0.82318 0.84347 0.86050 0.86084 0.86341 0.87145 0.89278 0.89654 0.92595 0.94095 0.96115 0.96923 0.98026 0.99206 0.99865 1.00333 1.02505 1.02714 1.04249 1.04693 1.05676 1.06097 1.07367 1.08963 1.10638 1.11759 1.13111 1.13855 1.17070 1.17832 1.18884 1.20540 1.25120 1.27206 1.29365 1.32317 1.39037 1.43964 1.44507 1.65968 1.70942 1.73971 1.75976 1.80485 1.82872 22.21070 22.41095 22.46307 22.48479 22.48913 22.50127 22.54839 22.55984 22.57851 22.59340 22.67056 22.68561 22.70702 22.71384 22.74317 22.77878 22.79246 41.49271 41.51305 41.52410 41.55141 41.55933 41.56775 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.281281 -0.260178 -0.255711 -0.308468 -0.419549 -0.203643 0.008684 0.401081 0.338363 0.260757 0.140372 0.218628 -0.466020 -0.499828 -0.555893 -0.545759 -0.508102 0.382832 0.107493 0.235747 0.108018 -0.535186 -0.521332 0.242982 0.260640 0.284972 0.279251 0.279051 0.384043 0.229797 0.249781 0.229736 0.250292 0.234180 0.234250 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.281281 -0.260178 -0.255711 -0.308468 -0.035506 -0.203643 0.008684 0.401081 0.338363 0.260757 0.140372 0.218628 -0.223038 -0.239188 -0.270921 -0.266508 -0.229051 0.382832 0.107493 0.235747 0.108018 0.174127 0.197391 0.00000 1.38533374e+00 -3.08944560e+00 1.45825527e-03 3.64575967e+02 -5.64274111e+00 2.69055606e+02 -7.00374545e-03 2.29289917e-02 8.78449551e+01 -6.4648 -1.8488 -0.0006 -0.0002 0.0003 6.5580 42.2871 48.9756 87.2315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.2869 48.9669 87.2314 103.2403 113.1331 119.0670 150.4062 173.7389 185.5694 191.3955 208.8162 215.0529 236.4716 258.4876 271.1267 281.9179 288.0086 306.6681 334.9574 381.7974 406.5821 414.9944 444.6892 451.4498 459.7132 474.1012 499.8799 562.2226 573.7769 578.0095 586.2298 594.8163 632.5215 632.5839 655.5109 679.7102 683.3514 698.1889 721.4264 740.7416 758.8440 761.7617 798.0923 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