Gaussian 09 GINC-KIMIK2131 CBGUSER 000074536 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,13,14,15,16,9,10,7,8,3,5,2,4,6,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s2;s4;s3;s5;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s13;s14;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32577.inp" -scrdir="/scratch/" chk=000074536.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074536 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 16 12 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 R39 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 3 4 7 5 9 6 8 6 10 13 14 15 16 11 23 12 24 12 25 28 17 26 18 27 19 29 20 30 21 31 21 32 22 33 22 34 35 36 1.2137 1.4671 1.3546 1.4703 1.3868 1.386 1.4924 1.4646 1.4528 1.3816 1.3962 1.396 1.3989 1.3985 1.4002 1.085 1.3941 1.0836 1.4058 1.0869 1.0867 1.395 1.0874 1.3947 1.0875 1.3949 1.0876 1.3949 1.0876 1.3946 1.0861 1.395 1.0861 1.3948 1.0861 1.395 1.0861 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 3 3 4 2 2 5 2 2 6 3 3 6 1 1 4 2 2 13 4 4 15 3 3 11 5 5 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 2 2 2 3 3 3 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 20 20 20 21 21 21 22 22 22 4 7 7 5 9 9 6 8 8 6 10 10 4 5 5 13 14 14 15 16 16 11 23 23 12 24 24 12 25 25 11 28 28 17 26 26 18 27 27 19 29 29 20 30 30 21 31 31 21 32 32 22 33 33 22 34 34 18 35 35 20 36 36 108.3987 127.2133 124.3879 109.75 130.7072 119.5386 108.143 128.805 123.0513 106.9768 123.4987 129.5244 127.3594 125.9117 106.7267 120.0838 120.1061 119.81 120.261 120.281 119.4579 118.475 121.4969 120.028 117.0515 121.9408 121.0077 120.8698 119.6284 119.5018 120.5652 119.8491 119.5856 120.092 120.7959 119.1122 120.1021 120.79 119.1079 120.2725 120.6359 119.0916 120.2778 120.6426 119.0796 119.9991 119.9963 120.0046 119.9963 120.0153 119.9884 119.9955 120.0114 119.9932 119.9931 120.0147 119.9922 120.0005 120.0042 119.9953 120.0032 120.0008 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 2 2 8 8 2 2 6 6 3 3 10 10 3 3 6 6 2 2 14 14 2 2 13 13 4 4 16 16 4 4 15 15 3 3 23 23 5 5 24 24 9 9 25 25 7 7 26 26 7 7 27 27 8 8 29 29 8 8 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 5 9 5 9 6 8 6 8 13 14 13 14 6 10 6 10 11 23 11 23 1 5 1 5 15 16 15 16 1 4 1 4 12 24 12 24 17 26 17 26 18 27 18 27 19 29 19 29 20 30 20 30 12 25 12 25 11 28 11 28 10 28 10 28 21 31 21 31 21 32 21 32 22 33 22 33 22 34 22 34 18 35 18 35 17 35 17 35 20 36 20 36 19 36 19 36 -0.5911 -179.8234 179.3296 0.0972 0.715 -179.5681 -179.2084 0.5085 90.0105 -90.0261 -90.0808 89.8826 0.195 -179.7131 179.5261 -0.3819 179.5653 -0.5087 0.3958 -179.6782 179.9199 -0.6012 0.1831 179.662 90.0004 -90.0288 -90.3206 89.6501 179.7176 0.229 -0.3818 -179.8704 0.1285 -179.9498 -179.7575 0.1643 179.972 -0.0246 0.0085 -179.9881 -179.9646 0.0186 -0.0011 179.9821 179.9681 -0.0287 -0.0028 -179.9996 -179.9635 0.0239 0.0075 179.9949 -0.1837 179.8796 179.8892 -0.0475 0.0949 179.9849 -179.8276 0.0624 -0.0653 -179.9555 179.8715 -0.0187 -0.0104 -179.9922 179.9863 0.0045 -0.0044 179.9809 -179.9879 -0.0026 -0.0009 179.9926 179.996 -0.0105 -0.0084 -179.9953 -179.996 0.0171 0.0048 -179.9855 179.9867 -0.0036 0.0025 179.9928 -179.9828 0.0075 0.0 179.997 -179.9935 0.0034 0.0047 -179.9923 179.9915 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11532 LenP2D= 37517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.87D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00536 0.01087 0.01281 0.01579 0.01731 0.01825 0.01943 0.01993 0.02023 0.02047 0.02092 0.02095 0.02101 0.02123 0.02136 0.02142 0.02146 0.02154 0.02154 0.02155 0.02155 0.02157 0.02157 0.02159 0.02160 0.02177 0.02181 0.02221 0.02250 0.02407 0.02531 0.02588 0.05309 0.14473 0.14987 0.15805 0.15993 0.15997 0.15998 0.16000 0.16000 0.16001 0.16005 0.16008 0.16024 0.16036 0.16078 0.18273 0.21844 0.21938 0.22003 0.22019 0.22094 0.22658 0.23201 0.23763 0.24169 0.24621 0.24771 0.24986 0.25411 0.26182 0.28530 0.33031 0.34073 0.35097 0.35121 0.35154 0.35169 0.35202 0.35237 0.35263 0.35267 0.35270 0.35272 0.35279 0.35337 0.35611 0.35837 0.36048 0.37535 0.38334 0.41007 0.42125 0.42167 0.42249 0.42828 0.42961 0.43971 0.44210 0.45597 0.46094 0.46173 0.46426 0.46437 0.46477 0.46545 0.46967 0.47834 0.48921 0.53085 0.82161 RFO step: Lambda=-3.33653284D-07. 1 2 3 0.00171973 0.00000212 0.00000000 0.00000093 0.00000027 0.00000027 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 R39 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 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.38547 2.83959 2.63324 2.79753 2.68688 2.65451 2.87221 2.78850 2.83867 2.64171 2.69092 2.69044 2.69356 2.69286 2.69381 2.06796 2.69128 2.06931 2.66851 2.07084 2.06954 2.66729 2.07061 2.66355 2.06871 2.66256 2.06887 2.66663 2.06615 2.67208 2.07046 2.67536 2.07026 2.67544 2.07084 2.67171 2.07059 2.07042 2.07081 1.90894 2.13416 2.23896 1.89541 2.29635 2.09044 1.88480 2.26345 2.13320 1.87984 2.13473 2.26824 2.22245 2.20504 1.85564 2.10650 2.10794 2.06849 2.11862 2.09981 2.06433 2.06733 2.12029 2.09545 2.06038 2.10224 2.12055 2.11686 2.08128 2.08503 2.09633 2.09517 2.09166 2.10703 2.08616 2.08929 2.10601 2.08039 2.09675 2.10937 2.08632 2.08735 2.10688 2.08372 2.09257 2.09789 2.08945 2.09585 2.09996 2.08817 2.09506 2.09979 2.08786 2.09551 2.10148 2.08633 2.09537 2.08687 2.09843 2.09788 2.08433 2.09887 2.09995 -0.00610 -3.09855 3.08846 -0.00399 0.01387 -3.06457 -3.07707 0.12768 0.83392 -2.28320 -2.36420 0.80186 -0.00448 -3.11930 3.09477 -0.02006 3.11315 -0.01159 0.02522 -3.09952 3.13495 -0.01635 -0.06408 3.06780 0.60770 -2.56562 -2.46288 0.64699 -3.13868 0.01250 -0.02660 3.12458 -0.00016 3.13548 -3.10848 0.02716 -3.12943 0.05284 -0.01176 -3.11268 3.11669 -0.01578 -0.00096 -3.13343 3.12846 0.00478 0.01797 -3.10571 -3.13196 0.00163 -0.02112 3.11247 -0.01131 3.13540 3.11368 -0.02280 0.01436 -3.13614 -3.12121 0.01147 -0.00876 -3.14147 3.12770 -0.00500 0.01669 -3.12442 3.11754 -0.02358 0.00881 -3.13269 3.14119 -0.00030 -0.00302 -3.13562 3.12065 -0.01195 0.00938 -3.13747 -3.12418 0.01216 -0.00868 3.13287 3.13243 -0.00921 -0.00399 3.13765 3.13750 -0.00405 -0.00917 -3.14118 3.12339 -0.00862 0.00601 3.13802 -3.13030 0.00171 -0.00004 -0.00011 0.00016 -0.00006 0.00006 0.00005 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00001 0.00008 0.00001 0.00004 0.00001 0.00006 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 0.00003 0.00003 0.00003 -0.00003 0.00003 0.00000 0.00002 0.00000 0.00005 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00005 0.00005 -0.00006 0.00014 -0.00008 0.00000 -0.00006 0.00006 0.00000 -0.00004 0.00004 -0.00009 0.00006 0.00003 0.00010 -0.00008 -0.00002 -0.00002 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00006 -0.00001 0.00008 -0.00005 -0.00001 0.00008 0.00009 -0.00006 0.00000 0.00003 0.00004 0.00003 0.00007 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00022 0.00018 -0.00002 0.00002 0.00001 -0.00004 0.00015 -0.00012 0.00006 0.00000 -0.00005 0.00005 -0.00002 -0.00002 -0.00009 0.00008 0.00001 0.00011 -0.00007 -0.00006 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00005 -0.00007 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 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0.00044 -0.00007 -0.00007 0.00029 0.00031 -0.00002 -0.00001 0.00009 0.00028 -0.00072 -0.00054 0.00028 0.00000 0.00051 0.00024 -0.00024 0.00022 -0.00024 0.00022 -0.00012 -0.00058 -0.00014 -0.00060 -0.00022 -0.00006 -0.00041 -0.00024 0.00004 -0.00012 0.00032 0.00015 2.38540 2.83931 2.63360 2.79733 2.68700 2.65466 2.87213 2.78848 2.83865 2.64173 2.69100 2.69050 2.69375 2.69290 2.69386 2.06797 2.69136 2.06932 2.66855 2.07085 2.06955 2.66736 2.07060 2.66359 2.06879 2.66259 2.06880 2.66668 2.06614 2.67213 2.07047 2.67547 2.07027 2.67551 2.07084 2.67176 2.07060 2.07043 2.07081 1.90904 2.13434 2.23864 1.89539 2.29624 2.09055 1.88464 2.26410 2.13275 1.87984 2.13456 2.26840 2.22250 2.20492 1.85573 2.10622 2.10818 2.06855 2.11897 2.09950 2.06426 2.06730 2.12037 2.09540 2.06047 2.10205 2.12065 2.11679 2.08135 2.08504 2.09639 2.09522 2.09154 2.10700 2.08611 2.08934 2.10597 2.08036 2.09682 2.10941 2.08640 2.08722 2.10689 2.08361 2.09267 2.09786 2.08946 2.09586 2.09996 2.08814 2.09508 2.09977 2.08791 2.09547 2.10152 2.08634 2.09531 2.08690 2.09841 2.09788 2.08431 2.09889 2.09994 -0.00577 -3.09775 3.08784 -0.00414 0.01364 -3.06539 -3.07628 0.12787 0.83271 -2.28531 -2.36655 0.79862 -0.00476 -3.11924 3.09407 -0.02041 3.11311 -0.01199 0.02569 -3.09940 3.13511 -0.01630 -0.06334 3.06844 0.60865 -2.56579 -2.46262 0.64614 -3.13863 0.01265 -0.02694 3.12434 -0.00010 3.13544 -3.10799 0.02755 -3.13058 0.05219 -0.01204 -3.11245 3.11747 -0.01469 -0.00105 -3.13321 3.12758 0.00472 0.01819 -3.10467 -3.13129 0.00207 -0.02152 3.11184 -0.01162 3.13526 3.11372 -0.02258 0.01447 -3.13637 -3.12101 0.01134 -0.00875 -3.14111 3.12755 -0.00482 0.01712 -3.12399 3.11746 -0.02365 0.00909 -3.13238 3.14117 -0.00031 -0.00293 -3.13534 3.11993 -0.01249 0.00965 -3.13747 -3.12366 0.01240 -0.00892 3.13309 3.13219 -0.00899 -0.00411 3.13707 3.13736 -0.00465 -0.00939 -3.14124 3.12298 -0.00887 0.00605 3.13789 -3.12999 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000029 0.007159 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.061031e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 3 4 4 5 5 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 6 3 4 7 5 9 6 8 6 10 13 14 15 16 11 23 12 24 12 25 28 17 26 18 27 19 29 20 30 21 31 21 32 22 33 22 34 35 36 1.2623 1.5026 1.3934 1.4804 1.4218 1.4047 1.5199 1.4756 1.5022 1.3979 1.424 1.4237 1.4254 1.425 1.4255 1.0943 1.4242 1.095 1.4121 1.0958 1.0952 1.4115 1.0957 1.4095 1.0947 1.409 1.0948 1.4111 1.0934 1.414 1.0956 1.4157 1.0955 1.4158 1.0958 1.4138 1.0957 1.0956 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A63 3 3 4 2 2 5 2 2 6 3 3 6 1 1 4 2 2 13 4 4 15 3 3 11 5 5 12 9 9 12 10 10 11 7 7 17 7 7 18 8 8 19 8 8 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 2 2 2 3 3 3 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 20 20 20 21 21 21 22 22 22 4 7 7 5 9 9 6 8 8 6 10 10 4 5 5 13 14 14 15 16 16 11 23 23 12 24 24 12 25 25 11 28 28 17 26 26 18 27 27 19 29 29 20 30 30 21 31 31 21 32 32 22 33 33 22 34 34 18 35 35 20 36 36 109.3742 122.2786 128.2828 108.5991 131.5711 119.7732 107.9911 129.6864 122.2236 107.7069 122.3111 129.9605 127.3373 126.3397 106.3205 120.6933 120.7763 118.5159 121.3881 120.3104 118.2774 118.4492 121.4836 120.0602 118.0513 120.4492 121.4985 121.287 119.2487 119.4637 120.1108 120.0441 119.8431 120.7238 119.5279 119.7075 120.6657 119.1975 120.1348 120.8581 119.5374 119.5966 120.7151 119.3882 119.8951 120.2002 119.7165 120.0833 120.3186 119.6435 120.0379 120.3089 119.6254 120.0637 120.4057 119.5379 120.0557 119.569 120.2314 120.1996 119.4234 120.2562 120.3181 -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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 4 4 7 7 3 3 7 7 3 3 4 4 2 2 9 9 2 2 5 5 2 2 8 8 2 2 6 6 3 3 10 10 3 3 6 6 2 2 14 14 2 2 13 13 4 4 16 16 4 4 15 15 3 3 23 23 5 5 24 24 9 9 25 25 7 7 26 26 7 7 27 27 8 8 29 29 8 8 30 30 13 13 31 31 14 14 32 32 15 15 33 33 16 16 34 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 9 9 9 9 6 6 6 6 8 8 8 8 6 6 6 6 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 5 9 5 9 6 8 6 8 13 14 13 14 6 10 6 10 11 23 11 23 1 5 1 5 15 16 15 16 1 4 1 4 12 24 12 24 17 26 17 26 18 27 18 27 19 29 19 29 20 30 20 30 12 25 12 25 11 28 11 28 10 28 10 28 21 31 21 31 21 32 21 32 22 33 22 33 22 34 22 34 18 35 18 35 17 35 17 35 20 36 20 36 19 36 19 -0.3494 -177.5338 176.9559 -0.2285 0.7945 -175.587 -176.3029 7.3156 47.7801 -130.8178 -135.4589 45.9432 -0.2564 -178.7229 177.3171 -1.1494 178.3706 -0.664 1.4452 -177.5893 179.6196 -0.9368 -3.6716 175.7719 34.8187 -146.9992 -141.1124 37.0697 -179.8333 0.716 -1.5243 179.025 -0.0089 179.6499 -178.1029 1.556 -179.3031 3.0273 -0.674 -178.3437 178.5731 -0.9042 -0.0548 -179.5321 179.2476 0.2741 1.0297 -177.9439 -179.448 0.0937 -1.2101 178.3315 -0.648 179.6451 178.4007 -1.3061 0.8228 -179.6876 -178.8323 0.6573 -0.5021 -179.9927 179.2041 -0.2865 0.9561 -179.0162 178.6216 -1.3508 0.5046 -179.4897 179.977 -0.0173 -0.1729 -179.6577 178.8 -0.6848 0.5373 -179.7637 -179.002 0.697 -0.4974 179.5001 179.4748 -0.5276 -0.2285 179.774 179.7658 -0.2318 -0.5254 -179.9766 178.9572 -0.4941 0.3442 179.7951 -179.3532 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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5.144031 6.515963 3.453001 8.363624 7.686205 9.253540 8.967960 7.777733 6.160155 3.917126 2.171719 8.580360 7.153606 3.438677 1.095707 8.311351 2.179717 8.867536 7.675085 10.314582 8.263273 5.331403 9.855805 5.011670 2.496282 9.574280 7.200373 4.347801 0.000000 8.873068 5.426166 6.345913 6.392708 7.658929 7.737297 3.945947 6.524902 6.376389 8.809172 7.724282 8.829122 3.442783 3.443110 5.887184 7.671145 2.181705 2.182928 6.532312 8.173111 1.095621 7.666583 5.569717 9.791328 8.026809 4.344597 4.347678 9.834855 5.164672 8.341548 2.514860 2.515251 6.383321 9.144672 0.000000 6.278665 6.415357 7.745840 5.425866 7.721458 6.355933 6.542300 3.950375 9.051199 8.979319 10.161414 10.137596 7.544881 6.067095 3.443145 3.444888 8.048555 6.694463 2.183740 2.182624 7.670276 1.095823 9.331847 9.170562 11.167689 8.105045 5.503048 11.125798 4.342797 4.345437 8.933860 6.666843 2.516922 2.515760 8.325377 0.000000 0.3512277 0.2638576 0.1588138 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= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11473 LenP2D= 37209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.80D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -882.342041825688 -882.446500088167 -0.104458262479 -882.521879439768 -0.075379351601 -880.683744212905 1.838135226863 -882.423017953996 -1.739273741091 -882.636917373417 -0.213899419421 -882.641842521787 -0.004925148370 -882.645403137351 -0.003560615565 -882.645914440047 -0.000511302695 -882.645942151360 -0.000027711313 -882.645766612264 0.000175539095 -882.645765624460 0.000000987804 -882.645767412994 -0.000001788534 -882.645767525497 -0.000000112503 -882.645767635372 -0.000000109875 -882.645767649571 -0.000000014199 -882.645767649944 -0.000000000373 -882.645767650013 -0.000000000069 -882.645767650003 0.000000000010 -882.645767650 19 8.795865563227e+02 -5.241711272614e+03 1.884862565133e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.65260706e-01 -1.46446618e+00 5.84484983e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 6 6 6 6 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 1 1 -0.011480515 0.073639057 -0.001027639 -0.008923069 -0.007793756 0.000418274 0.010519800 -0.023153509 -0.001132134 -0.011893925 0.011279059 -0.000751970 0.011231951 0.006886779 -0.000152788 -0.005438178 -0.032805626 0.001954414 0.011951064 0.008584480 0.000659551 0.008513118 -0.004665912 0.000000189 -0.004380453 -0.014792505 0.000514621 -0.001288109 0.008337551 -0.000069181 0.012913023 0.001766011 -0.000017183 0.018088234 -0.008645846 0.000098080 0.000446541 -0.000811391 0.012891351 0.000640711 -0.000532158 -0.013114512 0.000848944 0.000318377 0.010758143 0.000542446 0.000398066 -0.010998843 -0.002728292 -0.004318277 0.008964921 -0.002813373 -0.004623231 -0.008720034 -0.004503288 0.001270929 0.008709283 -0.004611030 0.001209963 -0.008529426 -0.006764146 -0.011662213 -0.000266574 -0.012887165 0.003285973 -0.000146358 -0.002350694 -0.006973886 0.000048622 -0.000886866 0.007831911 -0.000106957 0.004708501 -0.003699208 0.000006862 0.002452309 0.004071231 0.003760696 0.002495839 0.004066693 -0.003724889 0.006106415 0.000971718 0.000019417 0.004640056 -0.000922050 0.003831422 0.004621626 -0.000961858 -0.003847279 -0.001792114 -0.002522480 0.005728326 -0.001716745 -0.002487614 -0.005728525 -0.003014024 0.000763545 0.005792598 -0.003060878 0.000722340 -0.005808790 -0.003519906 -0.005794544 -0.000020701 -0.006667809 0.001762382 0.000007014 0.073639057 0.010107364 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -882.672888866380 -882.673032368996 -0.000143502616 -882.673030865276 0.000001503719 -882.673033003600 -0.000002138324 -882.672963222886 0.000069780714 -882.672962762891 0.000000459995 -882.672963503317 -0.000000740426 -882.672963704930 -0.000000201612 -882.672963816433 -0.000000111503 -882.672963817415 -0.000000000982 -882.672963817688 -0.000000000273 -882.672963817671 0.000000000016 -882.672963817739 -0.000000000067 -882.672963818 13 8.780783553252e+02 -5.196161945523e+03 1.862915849603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604732. IVT= 206606 IEndB= 206606 NGot= 4160749568 MDV= 3683863837 LenX= 3683863837 LenY= 3683801892 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.764805 -9.992299 -9.940367 -9.932277 -9.929534 -9.923808 -9.923706 -9.922968 -9.921277 -9.919959 -9.919519 -9.919488 -9.919399 -9.918931 -9.917658 -9.917603 -9.917189 -9.905844 -9.904847 -9.904324 -9.903443 -9.901282 -0.955139 -0.818507 -0.789265 -0.778109 -0.755689 -0.706323 -0.695953 -0.688362 -0.685554 -0.672012 -0.649138 -0.609102 -0.574859 -0.560314 -0.554798 -0.543714 -0.532338 -0.513847 -0.498548 -0.475213 -0.458510 -0.436867 -0.434323 -0.425368 -0.414167 -0.408628 -0.401678 -0.397368 -0.390998 -0.384768 -0.383800 -0.378829 -0.370321 -0.363873 -0.360086 -0.339755 -0.332985 -0.328801 -0.324175 -0.321536 -0.313715 -0.307909 -0.305511 -0.298205 -0.283704 -0.243154 -0.241010 -0.238369 -0.237402 -0.223322 -0.207406 -0.192453 -0.129552 -0.067071 -0.052632 -0.050490 -0.032377 -0.029681 -0.011912 0.043513 0.085201 0.087307 0.093261 0.104243 0.105517 0.109050 0.116267 0.122932 0.126956 0.132111 0.132741 0.134668 0.140821 0.144289 0.148850 0.153545 0.161674 0.176582 0.183276 0.190046 0.195260 0.200869 0.204160 0.207165 0.221156 0.223014 0.227546 0.234273 0.249140 0.251950 0.257196 0.269240 0.270357 0.275515 0.277016 0.281749 0.295446 0.297416 0.300711 0.307695 0.314869 0.317749 0.324436 0.328205 0.336114 0.342339 0.346357 0.348604 0.353562 0.359144 0.362185 0.366534 0.368657 0.373129 0.376776 0.384240 0.386367 0.387227 0.391758 0.394671 0.397779 0.402475 0.407690 0.411005 0.414179 0.424961 0.427758 0.434940 0.443247 0.447297 0.451674 0.462512 0.466281 0.476137 0.485775 0.498681 0.505602 0.521387 0.524352 0.530065 0.536945 0.545897 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13255 0.85911 0.97998 0.86371 1.34758 1.06035 0.95025 0.41125 0.21405 0.34232 1.17439 0.81364 0.75060 0.51501 0.89809 0.92637 0.75238 -0.08854 -0.12204 0.23678 1.17435 0.81371 0.75111 0.47197 0.90571 0.92636 0.77207 -0.09267 -0.15539 0.21498 1.17433 0.81372 0.74182 0.54401 0.90819 0.89978 0.79161 -0.06303 -0.11277 0.25679 1.17430 0.81373 0.74900 0.45969 0.92146 0.90787 0.79507 -0.05088 -0.17850 0.21341 1.17462 0.81358 0.78730 0.39483 0.92475 0.86096 0.68193 0.32618 0.09380 0.17540 1.17434 0.81380 0.75041 0.47333 0.85260 0.88305 0.87100 0.03650 -0.05521 -0.10265 1.17434 0.81381 0.75027 0.46946 0.89463 0.86212 0.85040 -0.11839 0.03481 -0.04129 1.17436 0.81398 0.75066 0.57039 0.91226 0.94532 0.76087 0.00855 0.20916 0.24253 1.17439 0.81398 0.75422 0.58197 0.91959 0.95028 0.73703 0.06827 0.19996 0.21754 1.17444 0.81411 0.75806 0.52731 0.92518 0.92347 0.74435 0.07465 0.05273 0.23805 1.17441 0.81415 0.75515 0.53213 0.93742 0.90525 0.75906 0.14049 -0.02504 0.24035 1.17439 0.81397 0.75118 0.56775 0.85096 0.88740 0.87205 0.23296 0.08327 0.18499 1.17440 0.81394 0.75393 0.56191 0.82391 0.90606 0.87524 0.14660 0.10724 0.21636 1.17439 0.81394 0.75263 0.56090 0.91140 0.84978 0.84761 0.05053 0.20946 0.21565 1.17439 0.81397 0.75383 0.56624 0.93168 0.83446 0.84042 0.08112 0.16177 0.20837 1.17441 0.81413 0.75407 0.53184 0.83408 0.89609 0.87561 0.10620 0.10692 0.14542 1.17441 0.81413 0.75523 0.52682 0.84493 0.88936 0.87082 0.20304 0.02592 0.11959 1.17441 0.81413 0.75414 0.52422 0.92050 0.84015 0.84616 0.07436 0.12871 0.15706 1.17441 0.81412 0.75370 0.53321 0.91144 0.85027 0.84456 -0.00097 0.20035 0.16526 1.17443 0.81415 0.75579 0.54415 0.83505 0.90801 0.85560 0.14427 0.15335 0.05741 1.17443 0.81415 0.75526 0.54093 0.93195 0.83582 0.83125 0.14122 0.11794 0.10293 0.51534 0.21542 0.51240 0.20869 0.51532 0.25439 0.51601 0.22322 0.51467 0.22151 0.51497 0.24914 0.51647 0.22963 0.51347 0.22281 0.51576 0.25366 0.51542 0.25236 0.51618 0.25732 0.51602 0.25761 0.51549 0.25152 0.51603 0.25544 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 36 O C C C C 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 H H -0.161174 0.143316 0.217804 0.045552 0.194839 -0.233352 0.302833 0.309834 -0.388089 -0.417235 -0.232356 -0.233371 -0.418907 -0.379597 -0.386303 -0.366243 -0.238750 -0.224250 -0.233835 -0.246357 -0.242215 -0.245890 0.269239 0.278914 0.230291 0.260771 0.263819 0.235890 0.253903 0.263724 0.230579 0.232228 0.226493 0.226365 0.232991 0.228537 0.00000 9.08623037e-02 -1.57990621e+00 2.08648710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2309 -4.0157 0.5303 4.0572 -105.8095 -125.4628 -125.1048 -0.7582 3.4544 -5.6786 12.9829 -6.6705 -6.3124 -0.7582 3.4544 -5.6786 46.4425 -70.4374 9.7488 -19.1347 16.2906 3.5499 -8.3331 -1.4797 9.8806 0.5449 -4352.7391 -3548.2922 -500.2594 28.9040 -108.9409 151.1013 194.4449 -104.4827 276.5816 -1293.6541 -971.8169 -641.6335 64.5854 36.9679 19.5960 0 -882.6729638 4.773E-9 4.483E-5 9.6524425,-4.9593333,-4.6931093,-0.5636867,2.56823,-4.2218752 C01 [X(C21H14O1)] 0.0908623 -1.5799062 0.2086487 @ 0.000021714 -0.000038659 0.000012174 0.000212988 -0.000142744 0.000132770 -0.000083381 -0.000009717 0.000015267 -0.000095739 0.000118742 -0.000023261 -0.000026560 0.000177496 -0.000025233 -0.000066126 -0.000037332 -0.000023747 -0.000004431 0.000037393 -0.000106059 0.000045527 -0.000019151 -0.000068592 -0.000039219 -0.000075405 -0.000035396 -0.000005770 -0.000019206 -0.000002209 0.000060951 -0.000014178 0.000013827 0.000011765 -0.000009429 0.000010478 0.000081740 0.000033529 0.000016716 -0.000023907 0.000018129 0.000020987 -0.000032782 -0.000048585 0.000015624 0.000024022 0.000029212 -0.000012583 -0.000015805 -0.000030972 0.000029477 -0.000028217 -0.000001928 -0.000009922 -0.000010340 -0.000018708 0.000037139 0.000002509 0.000000495 -0.000006575 0.000018408 -0.000038891 0.000000702 -0.000030353 0.000013863 0.000003002 0.000003421 -0.000005116 0.000015129 -0.000012857 0.000001294 -0.000000758 0.000002333 0.000002172 -0.000003212 0.000012186 0.000007326 -0.000012195 0.000006814 0.000016896 -0.000022773 0.000004679 -0.000005961 -0.000013820 -0.000020527 0.000044762 0.000008168 0.000012169 -0.000000370 0.000016170 -0.000002936 0.000001884 0.000006338 0.000006374 -0.000002575 -0.000007101 -0.000006060 0.000007952 0.000002085 -0.000009728 0.000001663 0.000003449 -0.000010369 0.000006951 0.000016052 -0.000002494 -0.000000833 -0.000002117 268.22409999999985 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,13,14,15,16,9,10,7,8,3,5,2,4,6,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s2;s4;s3;s5;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s13;s14;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000074536 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C21H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,13,14,15,16,9,10,7,8,3,5,2,4,6,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s2;s4;s3;s5;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s13;s14;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22289.inp" -scrdir="/scratch/" chk=000074536-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 000074536 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 16 12 12 12 12 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 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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| 0.000232 0.000055 0.008987 0.003166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.420845e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1572.4947976233 248 584 248 74 74 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 36 36 36 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,13,14,15,16,9,10,7,8,3,5,2,4,6,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s2;s4;s3;s5;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s13;s14;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.577743 0.000000 3.580449 1.502648 0.000000 2.496183 1.393449 2.364078 0.000000 2.469269 2.375380 1.421835 2.418631 0.000000 1.262336 2.357993 2.361633 1.519906 1.502161 0.000000 4.991525 1.480389 2.612553 2.586368 3.780936 3.810717 0.000000 3.082915 2.597159 3.813363 1.475613 3.830507 2.622856 3.256327 0.000000 4.852867 2.651858 1.404704 3.739700 2.445068 3.695562 3.231562 5.157318 0.000000 3.148620 3.715121 2.469954 3.793915 1.397934 2.628326 5.042534 5.160524 2.866935 0.000000 5.226955 3.891438 2.431680 4.746180 2.790064 4.271500 4.642987 6.216260 1.425504 2.457667 0.000000 4.547779 4.306974 2.828198 4.776125 2.419700 3.872183 5.386618 6.225874 2.473239 1.424165 1.412115 0.000000 6.029826 2.524145 3.175068 3.746103 4.498727 4.814335 1.423972 4.446551 3.301906 5.595491 4.680971 5.658907 0.000000 5.625059 2.524968 3.769633 3.204727 4.798135 4.572288 1.423722 3.399395 4.407246 6.090099 5.792085 6.507704 2.447529 0.000000 4.364711 3.185382 4.573390 2.529829 4.871987 3.839389 3.298904 1.425369 5.787991 6.233994 6.982343 7.176307 4.226973 3.317135 0.000000 3.041712 3.793533 4.825457 2.516047 4.527920 3.110290 4.537933 1.424997 6.203290 5.711275 7.122526 6.925548 5.811419 4.455675 2.446788 0.000000 7.353179 3.820480 4.532316 4.971806 5.882251 6.153657 2.464476 5.444623 4.497738 6.962916 5.837666 6.932511 1.411469 2.825067 4.978893 6.773971 0.000000 7.024726 3.818549 4.961386 4.578264 6.109845 5.964808 2.461832 4.633864 5.353680 7.360516 6.752398 7.633377 2.822678 1.409490 4.242860 5.658639 2.445293 0.000000 5.310523 4.571572 5.967271 3.821403 6.184498 5.017561 4.565633 2.465163 7.191202 7.523457 8.383212 8.532880 5.440546 4.299455 1.408966 2.823578 5.983390 4.980105 0.000000 4.293723 5.014321 6.163526 3.813162 5.919417 4.486886 5.526203 2.464962 7.530198 7.099098 8.501726 8.325363 6.744183 5.225681 2.821445 1.411122 7.540699 6.227141 2.443350 0.000000 7.788932 4.330563 5.278299 5.315567 6.574027 6.644808 2.850327 5.529616 5.398504 7.745370 6.779239 7.825609 2.449398 2.450642 4.993536 6.716127 1.414006 1.415742 5.787057 7.322156 0.000000 5.290642 5.337090 6.652903 4.330051 6.634973 5.288656 5.544876 2.854552 7.965570 7.906879 9.066600 9.049031 6.595093 5.165408 2.450106 2.451448 7.204941 5.934623 1.415784 1.413810 6.919158 0.000000 5.761083 2.979447 2.185484 4.276212 3.448183 4.544987 3.027103 5.576572 1.094319 3.960838 2.189153 3.459227 2.754181 4.134869 6.003543 6.724049 3.731949 4.831925 7.381702 7.978698 4.671976 8.272141 0.000000 2.985812 4.540085 3.458832 4.328809 2.169064 2.925144 5.946134 5.547221 3.961744 1.095033 3.458335 2.203850 6.584969 6.926286 6.710395 5.870053 7.969556 8.248792 7.907637 7.211677 8.714601 8.134735 5.055578 0.000000 6.317101 4.813398 3.423270 5.775938 3.885874 5.365425 5.359524 7.235500 2.181616 3.447345 1.095842 2.171919 5.186747 6.480668 7.931136 8.178163 6.182781 7.292267 9.337718 9.549637 7.168632 10.075535 2.509199 4.362840 0.000000 5.968788 2.738980 2.968556 3.953594 4.240267 4.763003 2.183172 4.830972 2.903333 5.182322 4.145760 5.128960 1.095717 3.442013 4.688432 6.219314 2.173872 3.918147 5.964151 7.228906 3.439613 7.128684 2.426575 6.181095 4.605353 0.000000 5.218143 2.733658 4.003948 2.992765 4.775752 4.314149 2.178531 2.973096 4.835466 6.077814 6.132345 6.663194 3.439013 1.094717 3.156025 3.749415 3.919782 2.175854 4.010195 4.489489 3.442816 4.605604 4.753662 6.798162 6.907951 4.346420 0.000000 5.305007 5.400510 3.923251 5.816655 3.417029 4.797380 6.471510 7.247002 3.460739 2.188462 2.175447 1.095154 6.689196 7.584936 8.227929 7.870637 7.931439 8.692007 9.570657 9.267871 8.852720 10.044106 4.355920 2.544665 2.496113 6.107046 7.726744 0.000000 4.854056 2.947524 4.318999 2.750851 4.866137 4.117481 2.765805 2.183779 5.375003 6.221796 6.634172 6.995807 3.396526 3.018945 1.094801 3.441201 4.094148 3.796155 2.169668 3.916032 4.274117 3.438684 5.454134 6.827819 7.505722 3.818981 3.232537 8.061579 0.000000 2.480510 4.025138 4.778736 2.725254 4.232844 2.818103 4.986388 2.180638 6.140297 5.253894 6.891477 6.529665 6.305435 4.978790 3.438985 1.093359 7.361969 6.265614 3.916810 2.173630 7.351698 3.440077 6.782073 5.275471 7.960321 6.650182 4.204753 7.399279 4.347432 0.000000 8.185377 4.696410 5.222992 5.880013 6.584799 6.978149 3.453516 6.394817 4.984453 7.561365 6.212255 7.387007 2.173906 3.920666 5.861587 7.759671 1.095643 3.440219 6.835333 8.516838 2.180135 8.117658 4.124630 8.590886 6.409977 2.497697 5.015380 8.324146 4.894247 8.357199 0.000000 7.657558 4.694368 5.874335 5.283972 6.943059 6.681778 3.450676 5.140074 6.308499 8.202281 7.681907 8.524719 3.918184 2.171251 4.729262 5.968201 3.439546 1.095533 5.221732 6.361535 2.181120 6.027164 5.806352 9.046530 8.221481 5.013676 2.500936 9.576521 4.454784 6.582142 4.348159 0.000000 6.307594 5.262326 6.680876 4.698734 7.025758 5.952404 5.023264 3.453631 7.815775 8.373369 9.059708 9.308565 5.679035 4.720908 2.170837 3.919338 6.015031 5.133697 1.095840 3.438505 5.772135 2.181689 7.895630 8.810005 9.964146 6.213160 4.605909 10.357747 2.491407 5.012500 6.764965 5.330309 0.000000 4.735287 5.935568 6.990025 4.686339 6.607041 5.144032 6.515964 3.453002 8.363624 7.686206 9.253540 8.967960 7.777735 6.160156 3.917126 2.171720 8.580360 7.153606 3.438677 1.095708 8.311352 2.179717 8.867537 7.675085 10.314583 8.263274 5.331403 9.855805 5.011671 2.496283 9.574281 7.200374 4.347801 0.000000 8.873067 5.426166 6.345913 6.392708 7.658930 7.737297 3.945947 6.524902 6.376389 8.809171 7.724282 8.829122 3.442783 3.443110 5.887183 7.671145 2.181705 2.182928 6.532312 8.173111 1.095620 7.666583 5.569717 9.791328 8.026809 4.344596 4.347679 9.834854 5.164672 8.341549 2.514860 2.515251 6.383321 9.144672 0.000000 6.278665 6.415357 7.745840 5.425867 7.721458 6.355933 6.542300 3.950375 9.051199 8.979320 10.161414 10.137596 7.544882 6.067096 3.443146 3.444888 8.048554 6.694463 2.183741 2.182624 7.670276 1.095824 9.331848 9.170562 11.167690 8.105045 5.503048 11.125798 4.342798 4.345438 8.933860 6.666844 2.516921 2.515761 8.325377 0.000000 C21H14O 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 0 268.22409999999985 AuxInfo=1/0/N:21,22,17,18,19,20,11,12,13,14,15,16,9,10,7,8,3,5,2,4,6,1/E:(3,4)(5,6)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1/rA:36O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4s5;s2;s4;s3;s5;s9;s10s11;s7;s7;s8;s8;s13;s14;s15;s16;s17s18;s19s20;s9;s10;s11;s13;s14;s12;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3512277 0.2638576 0.1588138 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= 12880 NPrTT= 66934 LenC2= 11473 LenP2D= 37209. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.80D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -882.393655903198 -882.483224420894 -0.089568517696 -882.503116983979 -0.019892563085 -881.852042623724 0.651074360254 -882.613692665333 -0.761650041609 -882.661154498046 -0.047461832713 -882.671790306418 -0.010635808372 -882.672640061661 -0.000849755243 -882.672896231916 -0.000256170255 -882.672931790375 -0.000035558459 -882.672983874423 -0.000052084048 -882.672991307122 -0.000007432700 -882.672986555474 0.000004751649 -882.672992470315 -0.000005914841 -882.672992673380 -0.000000203065 -882.672992680017 -0.000000006637 -882.672992680474 -0.000000000457 -882.672992680545 -0.000000000071 -882.672992680537 0.000000000008 -882.672992681 19 8.780781556480e+02 -5.196161389457e+03 1.862915443505e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206518 IEndB= 206518 NGot= 402653184 MDV= 402525059 LenX= 402525059 LenY= 402463114 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652572 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= 800000000 NMat= 111 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 1.07D+03 1.64D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 2.60D+02 2.15D+00. 108 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.21D+00 7.64D-02. 108 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 7.84D-04 1.66D-03. 90 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 1.79D-07 3.70D-05. 16 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.41D-11 2.51D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.61D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.94D-15 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.816 11.245 288.837 -9.394 -15.423 120.082 659.729 81.253 665.949 -33.919 -54.808 227.062 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5072.300S Tue Jun 6 16:13:48 2017 -18.76481 -9.99230 -9.94037 -9.93227 -9.92954 -9.92381 -9.92371 -9.92297 -9.92128 -9.91996 -9.91952 -9.91949 -9.91940 -9.91894 -9.91766 -9.91761 -9.91719 -9.90585 -9.90486 -9.90433 -9.90345 -9.90129 -0.95514 -0.81851 -0.78927 -0.77811 -0.75569 -0.70632 -0.69596 -0.68836 -0.68555 -0.67202 -0.64914 -0.60910 -0.57486 -0.56032 -0.55480 -0.54372 -0.53234 -0.51385 -0.49855 -0.47522 -0.45851 -0.43687 -0.43433 -0.42537 -0.41417 -0.40863 -0.40168 -0.39737 -0.39100 -0.38477 -0.38380 -0.37883 -0.37033 -0.36388 -0.36009 -0.33976 -0.33299 -0.32880 -0.32418 -0.32154 -0.31372 -0.30791 -0.30551 -0.29821 -0.28371 -0.24316 -0.24101 -0.23837 -0.23740 -0.22333 -0.20741 -0.19245 -0.12956 -0.06708 -0.05263 -0.05049 -0.03238 -0.02969 -0.01192 0.04351 0.08520 0.08730 0.09325 0.10423 0.10551 0.10904 0.11627 0.12294 0.12694 0.13211 0.13274 0.13466 0.14082 0.14429 0.14884 0.15355 0.16166 0.17657 0.18326 0.19000 0.19526 0.20084 0.20416 0.20716 0.22113 0.22299 0.22754 0.23427 0.24912 0.25193 0.25716 0.26922 0.27033 0.27551 0.27698 0.28173 0.29537 0.29738 0.30069 0.30768 0.31487 0.31774 0.32443 0.32816 0.33609 0.34233 0.34634 0.34857 0.35354 0.35913 0.36218 0.36652 0.36864 0.37313 0.37676 0.38422 0.38634 0.38721 0.39175 0.39467 0.39777 0.40245 0.40767 0.41098 0.41415 0.42494 0.42775 0.43493 0.44323 0.44733 0.45166 0.46251 0.46627 0.47614 0.48577 0.49868 0.50562 0.52140 0.52434 0.53006 0.53693 0.54593 0.55322 0.57558 0.58397 0.58634 0.59878 0.60526 0.61384 0.61630 0.62659 0.63807 0.64568 0.65022 0.65252 0.65837 0.68563 0.69262 0.70516 0.71827 0.72999 0.74286 0.78088 0.82044 0.82823 0.84383 0.86447 0.88181 0.89437 0.90811 0.92128 0.92947 0.93794 0.94034 0.94855 0.95976 0.96617 0.99134 0.99926 1.00926 1.03548 1.05780 1.06383 1.09886 1.11351 1.11464 1.13123 1.14192 1.16268 1.17069 1.20044 1.20184 1.23124 1.23391 1.24969 1.27693 1.29941 1.31764 1.35454 1.36664 1.45880 1.49878 1.50776 1.70691 22.24459 22.41292 22.42042 22.49062 22.54254 22.55378 22.55750 22.56932 22.57969 22.61186 22.61593 22.65895 22.66918 22.68506 22.69144 22.70130 22.72366 22.76904 22.78185 22.78704 22.80371 41.55069 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 36 O C C C C 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 H H -0.161140 0.143448 0.217758 0.045718 0.194775 -0.233453 0.302938 0.309716 -0.388088 -0.417385 -0.232358 -0.233329 -0.418961 -0.379561 -0.386290 -0.366317 -0.238841 -0.224269 -0.233804 -0.246303 -0.242236 -0.245878 0.269256 0.278960 0.230288 0.260762 0.263811 0.235876 0.253913 0.263779 0.230609 0.232226 0.226478 0.226352 0.233002 0.228546 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 O C C C C C C C C C C C C C C C C C C C C C -0.161140 0.143448 0.217758 0.045718 0.194775 -0.233453 0.302938 0.309716 -0.118833 -0.138424 -0.002069 0.002548 -0.158200 -0.115750 -0.132377 -0.102538 -0.008232 0.007957 -0.007327 -0.019951 -0.009234 -0.017332 0.00000 3.25143270e-01 1.56015075e+00 8.80791385e-02 3.33816233e+02 1.12454740e+01 2.88837208e+02 -9.39413345e+00 -1.54226617e+01 1.20081632e+02 -4.6509 -0.0007 -0.0005 0.0003 3.7890 5.8842 44.4668 47.2761 57.6712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.4619 47.2685 57.6636 66.7367 81.1369 100.5874 141.5746 180.1316 214.0724 222.3145 260.7735 265.2254 309.9385 317.7384 374.4274 402.0704 405.3304 417.3223 450.4022 496.1071 518.4970 538.4405 584.6827 611.8535 614.7362 632.7469 639.0849 672.6042 683.6594 697.3771 703.9495 721.2855 755.7991 766.1491 781.7903 817.0666 829.7660 832.2237 848.2031 857.0138 899.0645 911.2688 923.3065 932.5543 963.5638 976.6174 981.6960 987.8492 988.2187 993.4732 994.9110 998.3912 1011.6267 1025.8043 1027.1076 1060.9661 1076.2860 1082.7967 1091.0222 1150.3529 1171.4060 1173.7690 1174.2972 1186.5614 1193.0055 1197.7842 1226.5203 1281.0991 1317.4323 1321.3353 1347.2451 1371.0484 1373.4543 1416.6047 1432.3085 1435.3703 1444.0256 1455.7047 1473.8526 1488.3346 1568.3501 1577.2303 1584.1138 1595.2989 1607.2539 1611.1420 1614.9989 1622.9784 3124.6430 3126.3820 3132.0229 3134.1430 3135.6100 3145.0630 3146.7485 3149.9331 3155.3729 3156.8199 3161.8741 3168.0156 3168.6826 3177.1649 5.2521 4.1523 5.1174 4.6229 4.3205 4.8199 5.4948 5.0685 5.0365 5.3364 6.8237 5.1276 6.5445 6.3315 4.7942 2.8976 2.8477 3.4787 4.5010 3.8390 3.7190 7.3058 7.0915 6.2109 6.4140 7.5096 4.7000 6.2834 6.3081 1.7631 1.7415 2.4533 2.1955 1.5105 2.6477 3.6086 5.6362 4.8874 1.2560 1.2548 1.4213 5.0603 1.4573 1.5189 1.4350 1.3967 1.3944 5.8217 5.6049 1.3531 1.3325 1.3371 2.8022 2.3721 2.2613 2.5938 2.4049 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