Gaussian 09 GINC-KIMIK2029 CBGUSER 000291386 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15293.inp" -scrdir="/scratch/" chk=000291386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291386 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 16 16 16 16 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 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 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 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 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 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 19 19 19 20 20 20 21 22 23 17 19 18 20 17 18 7 9 17 8 10 18 11 25 12 26 13 27 14 28 15 29 16 30 15 31 16 32 33 34 21 35 36 22 37 38 23 24 24 1.3872 1.4606 1.3872 1.4606 1.2092 1.2092 1.405 1.4029 1.4803 1.405 1.4029 1.4803 1.396 1.0935 1.396 1.0935 1.3969 1.0934 1.3969 1.0934 1.3997 1.0893 1.3997 1.0893 1.3992 1.0892 1.3992 1.0892 1.0903 1.0903 1.4399 1.1149 1.1121 1.4399 1.1149 1.1121 1.2107 1.2107 1.3642 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 7 7 9 8 8 10 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 1 1 1 21 21 35 2 2 2 22 22 37 1 2 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 19 19 19 20 20 20 20 20 20 19 20 9 17 17 10 18 18 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 3 5 5 4 6 6 21 35 36 35 36 36 22 37 38 37 38 38 117.3878 117.3883 120.3805 118.033 121.5857 120.3807 118.0328 121.5858 119.6355 119.6157 120.7488 119.6355 119.6156 120.7489 119.62 119.6788 120.7012 119.6198 119.6795 120.7007 120.017 119.9149 120.0681 120.0169 119.9151 120.068 120.0514 119.8877 120.0609 120.0515 119.8874 120.061 120.2954 119.8339 119.8706 120.2955 119.8336 119.8709 120.9414 110.1766 128.8659 120.9423 110.1776 128.8641 109.3099 109.6021 101.8522 112.068 112.6634 110.839 109.3103 109.6019 101.8517 112.0686 112.6638 110.8382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A57 A58 A59 A60 A61 A62 A63 A64 19 20 21 22 19 20 21 22 21 22 23 24 21 22 23 24 23 24 24 23 23 24 24 23 31 32 31 32 31 32 31 32 -1 -1 -1 -1 -2 -2 -2 -2 179.6196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6197 180.5041 180.5046 179.9055 179.9055 180.1868 180.1872 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 19 19 17 17 17 20 20 18 18 18 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 19 17 17 19 19 19 18 18 20 20 20 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 3 5 21 35 36 4 6 22 37 38 11 25 11 25 13 27 13 27 1 3 1 3 12 26 12 26 14 28 14 28 2 4 2 4 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 11 33 11 33 12 34 12 34 2 37 38 2 37 38 2 37 38 -4.6933 176.6411 -93.4908 29.6964 147.1217 -4.692 176.6413 -93.4928 29.6953 147.1193 0.162 -179.7273 179.8408 -0.0486 -0.1515 179.8083 -179.8186 0.1412 173.3879 -5.1422 -6.9375 174.5324 0.162 -179.7275 179.8409 -0.0486 -0.1515 179.8081 -179.8188 0.1408 173.3956 -5.1358 -6.9295 174.5391 -0.071 179.9887 179.8171 -0.1233 -0.0709 179.9887 179.8173 -0.1231 0.0501 -179.9973 -179.9093 0.0433 0.0501 -179.9973 -179.9091 0.0435 -0.0297 -179.982 179.9106 -0.0417 -0.0297 -179.9819 179.9106 -0.0416 0.0403 179.9925 -179.9123 0.04 0.0402 179.9924 -179.9123 0.0399 -70.2354 168.0954 42.2965 168.0962 46.427 -79.3719 42.2967 -79.3725 154.8285 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 188 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 10466 LenP2D= 32319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.39D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00117 0.00305 0.00697 0.01018 0.01727 0.01732 0.01849 0.01884 0.02040 0.02043 0.02073 0.02080 0.02088 0.02089 0.02095 0.02096 0.02102 0.02105 0.02108 0.02110 0.02111 0.02118 0.02120 0.02123 0.02233 0.02708 0.03431 0.03471 0.03677 0.03848 0.05429 0.05576 0.06042 0.06114 0.07816 0.08064 0.10315 0.10770 0.12296 0.12489 0.14045 0.14229 0.15803 0.15991 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16012 0.16061 0.21643 0.21865 0.21976 0.22000 0.22001 0.22019 0.23482 0.23607 0.23685 0.24782 0.24970 0.25002 0.25003 0.25028 0.27751 0.29022 0.31905 0.32076 0.32271 0.32379 0.32582 0.34411 0.34417 0.34432 0.34482 0.34539 0.34774 0.34783 0.34898 0.34905 0.34911 0.34919 0.35667 0.36911 0.39557 0.39776 0.41425 0.41590 0.41746 0.42029 0.45159 0.45201 0.45396 0.45652 0.45831 0.45870 0.46213 0.47812 0.47936 0.49869 0.55274 0.83466 0.99171 0.99621 1.00240 RFO step: Lambda=-3.00723169D-08. 1 2 0.00131464 0.00000064 0.00000036 0.00000003 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 A64 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 2.66563 2.83306 2.66564 2.83299 2.37074 2.37067 2.68307 2.68254 2.81433 2.68312 2.68253 2.81438 2.66340 2.06920 2.66338 2.06922 2.66576 2.06596 2.66569 2.06593 2.67543 2.06961 2.67544 2.06963 2.67472 2.06973 2.67474 2.06974 2.07081 2.07080 2.75945 2.09167 2.08511 2.75960 2.09156 2.08504 2.34509 2.34509 2.58823 2.01968 2.01943 2.09520 2.05644 2.13154 2.09517 2.05667 2.13133 2.09356 2.07168 2.11794 2.09350 2.07170 2.11798 2.08980 2.08212 2.11125 2.08990 2.08206 2.11122 2.09439 2.09334 2.09546 2.09444 2.09331 2.09543 2.09741 2.09161 2.09417 2.09733 2.09168 2.09417 2.09601 2.09354 2.09363 2.09602 2.09347 2.09370 2.14182 1.94932 2.19198 2.14171 1.94928 2.19214 1.94328 1.89123 1.82614 1.93508 1.94283 1.92185 1.94417 1.89155 1.82519 1.93437 1.94287 1.92227 3.15680 3.15694 3.14109 3.14092 3.15391 3.15332 3.13452 3.13328 -0.05123 3.10169 -1.78855 0.34403 2.39407 -0.05067 3.10260 -1.77439 0.35809 2.40828 0.00146 -3.13847 3.13901 -0.00092 -0.00121 3.13721 -3.13859 -0.00017 3.09706 -0.03281 -0.04866 3.10466 0.00177 -3.13854 3.14013 -0.00018 -0.00152 3.13706 -3.13974 -0.00116 3.09657 -0.03294 -0.04833 3.10535 -0.00066 -3.14156 3.13923 -0.00168 -0.00073 3.14154 3.13954 -0.00137 0.00017 3.14039 -3.13820 0.00202 0.00024 3.14048 -3.13828 0.00195 -0.00038 -3.14080 3.14052 0.00010 -0.00055 -3.14078 3.14037 0.00013 0.00062 3.14104 -3.13959 0.00083 0.00079 3.14103 -3.13944 0.00080 -1.31565 2.85612 0.71917 2.85570 0.74429 -1.39267 0.71924 -1.39217 2.75406 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00004 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 -0.00011 0.00014 -0.00011 0.00014 -0.00002 -0.00001 0.00000 0.00000 0.00010 0.00000 0.00000 0.00010 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00007 -0.00001 -0.00005 0.00001 -0.00003 -0.00007 0.00005 0.00002 0.00001 -0.00010 -0.00008 0.00006 0.00008 0.00006 -0.00003 0.00004 -0.00002 0.00002 0.00005 -0.00009 -0.00004 -0.00033 0.00031 0.00020 0.00014 0.00026 0.00031 0.00027 0.00019 0.00015 -0.00109 -0.00111 -0.00115 -0.00001 -0.00003 0.00005 0.00003 -0.00002 -0.00003 -0.00009 -0.00010 0.00036 0.00030 0.00042 0.00036 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00006 0.00002 0.00008 0.00004 0.00004 0.00004 0.00006 0.00006 0.00001 0.00001 0.00002 0.00002 0.00003 0.00004 0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00013 0.00010 0.00014 0.00031 0.00028 0.00033 0.00020 0.00017 0.00021 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00000 -0.00003 -0.00002 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00009 -0.00005 -0.00004 0.00007 -0.00005 -0.00001 0.00007 0.00002 -0.00006 -0.00001 -0.00002 0.00001 0.00009 0.00001 -0.00007 -0.00007 0.00004 0.00000 0.00005 0.00002 -0.00008 -0.00008 0.00010 0.00009 -0.00008 0.00012 -0.00010 -0.00014 0.00023 0.00028 0.00026 -0.00018 -0.00015 0.00106 0.00104 0.00100 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00005 0.00005 -0.00003 -0.00008 -0.00006 -0.00010 -0.00001 0.00006 -0.00007 0.00000 0.00003 0.00003 0.00010 0.00010 -0.00043 -0.00040 -0.00050 -0.00046 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00007 -0.00010 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00006 -0.00005 -0.00007 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00003 0.00001 0.00005 0.00003 0.00043 0.00032 0.00033 0.00036 0.00026 0.00027 0.00033 0.00023 0.00024 -0.00013 0.00015 -0.00011 0.00013 -0.00003 -0.00003 -0.00002 -0.00003 0.00013 -0.00002 -0.00003 0.00012 0.00003 0.00000 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00003 -0.00003 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00014 -0.00006 -0.00008 0.00014 -0.00007 -0.00007 0.00007 -0.00001 -0.00013 0.00005 0.00000 0.00002 -0.00001 -0.00007 -0.00001 0.00001 0.00011 -0.00003 0.00009 0.00000 -0.00006 -0.00003 0.00001 0.00005 -0.00040 0.00043 0.00009 0.00000 0.00049 0.00059 0.00053 0.00001 0.00000 -0.00004 -0.00007 -0.00015 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 -0.00004 -0.00004 0.00032 0.00022 0.00036 0.00026 -0.00001 0.00004 -0.00006 0.00000 0.00003 0.00005 0.00007 0.00009 -0.00037 -0.00038 -0.00042 -0.00043 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00002 -0.00005 -0.00007 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00005 -0.00005 -0.00007 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00001 0.00004 0.00003 0.00056 0.00042 0.00048 0.00067 0.00054 0.00059 0.00053 0.00040 0.00045 2.66550 2.83321 2.66553 2.83312 2.37071 2.37064 2.68306 2.68251 2.81446 2.68310 2.68250 2.81449 2.66342 2.06920 2.66341 2.06922 2.66578 2.06597 2.66571 2.06594 2.67544 2.06962 2.67545 2.06963 2.67473 2.06974 2.67475 2.06975 2.07081 2.07080 2.75942 2.09166 2.08510 2.75957 2.09156 2.08504 2.34512 2.34512 2.58821 2.01965 2.01940 2.09523 2.05641 2.13154 2.09521 2.05664 2.13133 2.09355 2.07172 2.11792 2.09349 2.07175 2.11795 2.08979 2.08217 2.11122 2.08988 2.08210 2.11120 2.09439 2.09332 2.09548 2.09444 2.09329 2.09545 2.09741 2.09159 2.09418 2.09734 2.09166 2.09418 2.09600 2.09356 2.09363 2.09601 2.09348 2.09369 2.14197 1.94925 2.19191 2.14184 1.94921 2.19207 1.94335 1.89122 1.82601 1.93513 1.94282 1.92186 1.94416 1.89149 1.82517 1.93439 1.94297 1.92224 3.15690 3.15694 3.14103 3.14089 3.15392 3.15337 3.13412 3.13371 -0.05114 3.10169 -1.78806 0.34462 2.39460 -0.05066 3.10260 -1.77443 0.35802 2.40813 0.00145 -3.13850 3.13904 -0.00090 -0.00121 3.13721 -3.13863 -0.00021 3.09738 -0.03259 -0.04830 3.10492 0.00176 -3.13850 3.14007 -0.00019 -0.00149 3.13710 -3.13966 -0.00107 3.09620 -0.03332 -0.04874 3.10492 -0.00065 -3.14154 3.13925 -0.00164 -0.00073 3.14152 3.13949 -0.00145 0.00018 3.14040 -3.13818 0.00204 0.00021 3.14043 -3.13834 0.00188 -0.00038 -3.14081 3.14051 0.00007 -0.00056 -3.14078 3.14038 0.00016 0.00061 3.14105 -3.13960 0.00083 0.00082 3.14104 -3.13940 0.00082 -1.31510 2.85655 0.71964 2.85637 0.74483 -1.39208 0.71977 -1.39177 2.75451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.004929 0.001315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.231083e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 19 19 19 20 20 20 21 22 23 17 19 18 20 17 18 7 9 17 8 10 18 11 25 12 26 13 27 14 28 15 29 16 30 15 31 16 32 33 34 21 35 36 22 37 38 23 24 24 1.4106 1.4992 1.4106 1.4992 1.2545 1.2545 1.4198 1.4195 1.4893 1.4198 1.4195 1.4893 1.4094 1.095 1.4094 1.095 1.4107 1.0933 1.4106 1.0932 1.4158 1.0952 1.4158 1.0952 1.4154 1.0953 1.4154 1.0953 1.0958 1.0958 1.4602 1.1069 1.1034 1.4603 1.1068 1.1034 1.241 1.241 1.3696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 7 7 9 8 8 10 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 11 11 13 12 12 14 1 1 3 2 2 4 1 1 1 21 21 35 2 2 2 22 22 37 1 2 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 19 19 19 20 20 20 20 20 20 19 20 9 17 17 10 18 18 11 25 25 12 26 26 13 27 27 14 28 28 15 29 29 16 30 30 15 31 31 16 32 32 13 33 33 14 34 34 3 5 5 4 6 6 21 35 36 35 36 36 22 37 38 37 38 38 115.7189 115.7049 120.0459 117.8255 122.1281 120.0447 117.8386 122.1164 119.9523 118.6984 121.3492 119.9487 118.6997 121.3515 119.737 119.2969 120.9659 119.7425 119.2933 120.9639 119.9997 119.9393 120.061 120.0027 119.9379 120.0594 120.1726 119.8404 119.987 120.1684 119.8446 119.987 120.0924 119.9513 119.9563 120.0929 119.9469 119.9602 122.7174 111.6877 125.5914 122.7108 111.6853 125.6001 111.3416 108.3597 104.63 110.872 111.3157 110.1138 111.3927 108.3781 104.5754 110.8315 111.3181 110.1381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A57 A58 A59 A60 A61 A62 A63 19 20 21 22 19 20 21 21 22 23 24 21 22 23 23 24 24 23 23 24 24 31 32 31 32 31 32 31 -1 -1 -1 -1 -2 -2 -2 180.8716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.8795 179.9713 179.9615 180.7059 180.672 179.5947 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 19 19 17 17 17 20 20 18 18 18 9 9 17 17 7 7 17 17 7 7 9 9 10 10 18 18 8 8 18 18 8 8 10 10 5 5 25 25 6 6 26 26 5 5 27 27 6 6 28 28 7 7 29 29 8 8 30 30 9 9 31 31 10 10 32 32 1 1 1 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 19 19 19 19 17 17 19 19 19 18 18 20 20 20 7 7 7 7 9 9 9 9 17 17 17 17 8 8 8 8 10 10 10 10 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 3 5 21 35 36 4 6 22 37 38 11 25 11 25 13 27 13 27 1 3 1 3 12 26 12 26 14 28 14 28 2 4 2 4 15 29 15 29 16 30 16 30 15 31 15 31 16 32 16 32 13 33 13 33 14 34 14 34 11 33 11 33 12 34 12 34 2 37 38 2 37 38 2 37 -2.9354 177.714 -102.4763 19.7116 137.1699 -2.9033 177.7658 -101.6651 20.517 137.984 0.0834 -179.8214 179.8521 -0.0526 -0.0693 179.7491 -179.8278 -0.0095 177.4483 -1.8797 -2.788 177.884 0.1014 -179.8251 179.916 -0.0105 -0.0872 179.74 -179.8937 -0.0665 177.4205 -1.8871 -2.7689 177.9235 -0.0378 -179.9982 179.8644 -0.096 -0.0419 179.9968 179.8826 -0.0787 0.0098 179.9309 -179.8054 0.1156 0.0139 179.936 -179.8104 0.1117 -0.0217 -179.9544 179.9386 0.0059 -0.0315 -179.9535 179.9298 0.0077 0.0357 179.9685 -179.8852 0.0476 0.0455 179.9676 -179.8765 0.0456 -75.3813 163.6439 41.2052 163.6193 42.6445 -79.7942 41.2096 -79.7652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.796075 0.000000 2.260859 8.647552 0.000000 8.647618 2.260858 9.577530 0.000000 2.352026 9.112223 2.428995 10.359124 0.000000 9.112288 2.352036 10.359121 2.428988 10.589846 0.000000 3.647034 10.099064 2.916358 11.447767 1.404997 11.712766 0.000000 10.099052 3.647046 11.447703 2.916330 11.712705 1.404999 12.890286 0.000000 2.699917 9.028594 3.660493 10.330657 1.402947 10.263800 2.436400 11.346580 0.000000 9.028758 2.699936 10.330739 3.660497 10.263889 1.402948 11.346727 2.436404 9.816877 0.000000 4.770572 10.925848 4.309208 12.414958 2.421302 12.463868 1.396036 13.659779 2.804840 11.961908 0.000000 10.925854 4.770592 12.414914 4.309183 12.463828 2.421305 13.659797 1.396037 11.961785 2.804846 14.333796 0.000000 4.095438 9.948817 4.842466 11.397397 2.420121 11.118765 2.803946 12.219614 1.396942 10.527663 2.427532 12.732517 0.000000 9.948987 4.095464 11.397489 4.842465 11.118870 2.420122 12.219773 2.803948 10.527683 1.396946 12.732654 2.427534 11.125308 0.000000 4.947571 10.856281 5.100722 12.391257 2.791027 12.188733 2.421426 13.348003 2.422131 11.581520 1.399747 13.900618 1.399169 12.221050 0.000000 10.856369 4.947595 12.391283 5.100708 12.188768 2.791028 13.348093 2.421428 11.581472 2.422135 13.900688 1.399749 12.220984 1.399168 13.372734 0.000000 1.387178 8.439298 1.209246 9.462159 1.480287 9.985184 2.473902 11.065008 2.516946 9.846935 3.760361 11.931108 3.789069 10.815704 4.270837 11.815899 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0.90127 0.85070 -0.00425 -0.13359 0.09459 1.17438 0.81401 0.75562 0.54774 0.85915 0.95369 0.80580 0.11387 0.15409 0.17385 1.17438 0.81401 0.75562 0.54775 0.85907 0.95616 0.80340 0.11455 0.15582 0.17141 1.17438 0.81399 0.75567 0.55632 0.88748 0.91460 0.81583 0.19921 0.00711 0.20750 1.17438 0.81399 0.75567 0.55633 0.88727 0.91591 0.81473 0.19961 0.00648 0.20773 1.17438 0.81413 0.75637 0.51020 0.88280 0.91547 0.82558 0.18607 -0.05146 0.20861 1.17438 0.81413 0.75637 0.51020 0.88265 0.91692 0.82427 0.18635 -0.05401 0.21091 1.17438 0.81412 0.75611 0.50850 0.86534 0.93988 0.81856 0.06068 0.12386 0.16079 1.17438 0.81412 0.75611 0.50850 0.86528 0.94194 0.81655 0.06157 0.12612 0.15763 1.17442 0.81413 0.76025 0.51237 0.86593 0.93776 0.80690 0.10479 0.10085 0.14609 1.17442 0.81413 0.76025 0.51236 0.86563 0.93902 0.80593 0.10411 0.09620 0.15143 1.17453 0.81382 0.80850 0.18696 0.79574 0.92453 0.76997 0.10837 0.09196 0.12030 1.17453 0.81382 0.80850 0.18698 0.79511 0.92473 0.77039 0.10866 0.09133 0.12067 1.17431 0.81419 0.74186 0.67147 0.84098 0.84999 0.94447 0.07827 0.13702 0.17400 1.17431 0.81419 0.74186 0.67147 0.84254 0.85427 0.93864 0.07898 0.14024 0.17006 1.17445 0.81382 0.75208 0.28221 0.91377 0.80483 0.85151 -0.00134 0.18184 0.10091 1.17445 0.81382 0.75208 0.28219 0.91362 0.80365 0.85283 -0.00139 0.18011 0.10271 1.17434 0.81382 0.74759 0.25290 0.92372 0.83045 0.87609 0.10762 0.18140 0.15221 1.17434 0.81382 0.74759 0.25291 0.92386 0.83173 0.87466 0.10766 0.18193 0.15162 0.51211 0.21962 0.51211 0.21962 0.51153 0.21215 0.51153 0.21215 0.51807 0.24392 0.51807 0.24391 0.51815 0.24537 0.51815 0.24538 0.51799 0.24565 0.51799 0.24565 0.49670 0.23992 0.50408 0.24586 0.49670 0.23993 0.50408 0.24587 0.0118 3.8955 0.0815 3.8964 -117.1159 -129.5403 -128.2081 -0.0070 -1.5181 -0.0394 7.8388 -4.5855 -3.2533 -0.0070 -1.5181 -0.0394 1.7261 90.8471 0.4638 0.8141 171.1132 3.8362 -1.4599 -16.6689 3.3219 -35.4497 -17988.5626 -2485.4938 -817.2014 47.7073 -1222.7916 25.0345 -17.9530 -234.5523 -16.2115 -3469.3639 -3383.4716 -544.6970 1.0033 -27.0576 12.4442 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 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.082543 0.000000 2.340216 9.182458 0.000000 9.156218 2.340116 10.184636 0.000000 2.400083 9.667264 2.442664 11.051527 0.000000 9.656108 2.400070 11.064755 2.442749 11.423019 0.000000 3.705357 10.712551 2.892011 12.140918 1.419822 12.590718 0.000000 10.691953 3.705468 12.144300 2.892469 12.581624 1.419847 13.788212 0.000000 2.768298 9.603687 3.712662 11.109826 1.419538 11.181141 2.459526 12.334954 0.000000 9.606150 2.768006 11.134892 3.712607 11.193428 1.419536 12.355647 2.459531 10.806538 0.000000 4.849244 11.606024 4.300388 13.182512 2.449602 13.451510 1.409409 14.683584 2.834275 13.091508 0.000000 11.588768 4.849175 13.187790 4.300838 13.444807 2.449574 14.685470 1.409402 13.073578 2.834193 15.509441 0.000000 4.178758 10.594037 4.888386 12.242404 2.447772 12.146105 2.830152 13.332349 1.410660 11.644859 2.453009 13.997251 0.000000 10.598120 4.178413 12.267419 4.888501 12.159351 2.447807 13.353504 2.830236 11.646585 1.410622 14.015910 2.453033 12.405074 0.000000 5.038835 11.552772 5.125116 13.230829 2.826180 13.246842 2.446679 14.472945 2.449565 12.762751 1.415775 15.189245 1.415399 13.574270 0.000000 11.546939 5.038601 13.246183 5.125420 13.250510 2.826177 14.484680 2.446718 12.755248 2.449491 15.198833 1.415784 13.565495 1.415411 14.769845 0.000000 1.410592 8.904361 1.254540 10.060203 1.489282 10.674685 2.491562 11.773420 2.545910 10.616294 3.793106 12.723106 3.828345 11.663755 4.314734 12.673948 0.000000 8.890000 1.410595 10.071811 1.254506 10.672307 1.489303 11.780624 2.491774 10.601301 2.545784 12.727824 3.793229 11.648047 3.828285 12.668040 4.314764 9.816378 0.000000 1.499193 7.467378 2.755785 8.212569 3.780848 8.988995 4.951408 9.925872 4.265443 9.147862 6.206666 10.908261 5.676062 10.207474 6.510621 11.038810 2.464298 8.119208 0.000000 7.467039 1.499155 8.240066 2.755299 8.999975 3.780715 9.946622 4.951397 9.144829 4.265170 10.925258 6.206548 10.202798 5.675747 11.044044 6.510390 8.133795 2.464079 6.771752 0.000000 2.444029 6.037858 3.576624 6.845878 4.559385 7.663128 5.713814 8.652684 4.938017 7.859357 6.927056 9.691726 6.304235 8.992609 7.179815 9.846606 3.346027 6.730142 1.460237 5.311697 0.000000 6.037080 2.444807 6.870990 3.564117 7.672295 4.555757 8.670221 5.707376 7.855756 4.939802 9.705524 6.922482 8.987505 6.306427 9.850086 7.178961 6.743193 3.339453 5.311601 1.460318 3.851545 0.000000 3.542463 4.835968 4.544721 5.710728 5.460487 6.574863 6.566306 7.614253 5.758711 6.816355 7.722565 8.708141 7.050686 8.021840 7.934497 8.890584 4.359317 5.571570 2.701089 4.070774 1.240969 2.610584 0.000000 4.834960 3.543484 5.733166 4.526465 6.582378 5.454852 7.628666 6.555754 6.812659 5.761738 8.719033 7.714895 8.016880 7.054551 8.892784 7.933166 5.583082 4.349931 4.070693 2.701170 2.610589 1.240967 1.369631 0.000000 4.047826 10.933498 2.551936 12.253019 2.169784 12.902834 1.094973 14.089836 3.442264 12.767570 2.188875 15.063088 3.924877 13.837891 3.448273 14.947391 2.664765 11.988102 5.056077 10.038819 5.821500 8.768411 6.672127 7.730546 0.000000 10.904179 4.048118 12.248150 2.552614 12.885862 2.169827 14.082229 1.094982 12.739363 3.442288 15.053959 2.188901 13.809739 3.924970 14.928680 3.448326 11.972548 2.665105 10.008680 5.056215 8.742525 5.811905 7.708992 6.656272 14.312233 0.000000 2.400196 8.942462 4.016756 10.395436 2.174655 10.371908 3.444921 11.479909 1.093259 9.994703 3.927432 12.173974 2.184537 10.788629 3.446317 11.854813 2.763721 9.866616 3.810585 8.598487 4.408210 7.299978 5.204588 6.254005 4.334685 11.897744 0.000000 8.954579 2.399702 10.429785 4.016446 10.393428 2.174602 11.509601 3.444893 10.003581 1.093244 12.200474 3.927334 10.795224 2.184469 11.870567 3.446233 9.891095 2.763427 8.611104 3.810172 7.312247 4.413636 6.265273 5.213471 11.934954 4.334674 9.243593 0.000000 5.827258 12.466971 4.963500 14.055607 3.442484 14.382848 2.174079 15.634698 3.929465 14.028305 1.095192 16.485059 3.445341 14.974675 2.181116 16.177225 4.664742 13.619322 7.120478 11.725580 7.837470 10.538988 8.613377 9.580406 2.525701 15.993796 5.022622 13.115026 0.000000 12.443968 5.827259 14.054824 4.964081 14.370471 3.442467 15.630853 2.174064 14.005110 3.929390 16.479572 1.095199 14.950984 3.445358 16.162455 2.181113 13.608705 4.664932 11.702714 7.120430 10.520342 7.831456 9.565661 8.603081 15.997036 2.525718 13.083466 5.022531 17.465321 0.000000 4.819946 10.751469 5.850203 12.457466 3.440677 12.149999 3.925403 13.316461 2.174194 11.547489 3.444956 13.879762 1.095257 12.197461 2.180036 13.356699 4.716227 11.782325 6.287508 10.508523 6.842800 9.342263 7.523246 8.423501 5.020126 13.861249 2.518187 10.710100 4.349568 14.827595 0.000000 10.764948 4.819526 12.490255 5.850256 12.171975 3.440726 13.345807 3.925489 11.558433 2.174207 13.906603 3.444979 12.206389 1.095259 13.373953 2.180048 11.806614 4.716133 10.522377 6.287142 9.355337 6.847688 8.435076 7.531826 13.897131 5.020221 10.713187 2.518180 14.859133 4.349579 11.919298 0.000000 6.107145 12.380081 6.199779 14.137173 3.922003 14.043068 3.438771 15.283599 3.441194 13.481364 2.180458 15.948697 2.180174 14.235839 1.095823 15.457506 5.410485 13.521311 7.587967 11.922478 8.232359 10.775453 8.949787 9.860845 4.356174 15.785424 4.352425 12.567623 2.511485 16.932782 2.510000 13.965961 0.000000 12.375955 6.106900 14.153148 6.200096 14.047928 3.921999 15.296177 3.438766 13.475529 3.441157 15.959244 2.180418 14.228687 2.180225 15.458797 1.095821 13.528316 5.410514 11.919003 7.587734 10.773605 8.232130 9.860069 8.949511 15.804665 4.356172 12.553940 4.352394 16.948340 2.511398 13.950535 2.510075 16.105703 0.000000 2.125579 8.089107 2.273678 8.699048 3.969753 9.709210 4.907959 10.625448 4.761027 9.964275 6.261346 11.678844 6.147302 11.082564 6.787538 11.890823 2.501291 8.727147 1.106863 7.233818 2.123474 5.795927 3.263000 4.581063 4.777523 10.623616 4.519885 9.435171 7.065603 12.452333 6.886670 11.445637 7.881715 12.804397 0.000000 2.073807 7.785349 3.634259 8.362898 4.407218 9.051917 5.645944 9.879233 4.678509 9.232068 6.831612 10.790523 6.058956 10.202977 7.007449 10.941396 3.233745 8.289803 1.103392 7.239725 2.126297 5.795693 3.262280 4.581464 5.831217 9.948163 4.062879 8.791148 7.782725 11.524357 6.551608 10.532914 8.056587 11.775014 1.811794 0.000000 8.087490 2.125739 8.724089 2.278342 9.718385 3.971384 10.644015 4.910512 9.960387 4.761129 11.693935 6.263279 11.077227 6.147328 11.894796 6.788413 8.739654 2.503868 7.232355 1.106803 5.794648 2.122995 4.579951 3.262222 10.651288 4.781149 9.422421 4.518964 12.473141 7.067987 11.431813 6.886023 12.806784 7.882445 7.582543 7.667350 0.000000 7.786438 2.073013 8.394852 3.640362 9.065709 4.408732 9.904332 5.649291 9.229991 4.676399 10.811407 6.833625 10.198941 6.056494 10.948703 7.007006 8.307426 3.236991 7.241097 1.103356 5.796798 2.126370 4.582158 3.262567 9.984044 5.836665 8.778394 4.058169 11.552098 7.785700 10.518398 6.547367 11.780286 8.055752 7.670274 7.827382 1.811984 0.000000 0.4636950 0.0551274 0.0519279 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= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 9977 LenP2D= 31015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 239 239 239 239 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1069.55093306353 -1069.49908770838 0.051845355147 -1069.77251554220 -0.273427833819 -1069.81908542786 -0.046569885654 -1069.91776112376 -0.098675695903 -1069.92262671054 -0.004865586778 -1069.92308772771 -0.000461017178 -1069.92319814767 -0.000110419956 -1069.92321696555 -0.000018817883 -1069.92312550749 0.000091458061 -1069.92312555772 -0.000000050227 -1069.92312584490 -0.000000287181 -1069.92312602491 -0.000000180006 -1069.92312605582 -0.000000030915 -1069.92312605813 -0.000000002305 -1069.92312605820 -0.000000000077 -1069.92312605828 -0.000000000078 -1069.92312606 17 1.065892235179e+03 -5.761610182047e+03 1.993060637290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.63774952e-03 1.53262587e+00 3.20622535e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 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 -0.000541209 0.020701339 0.010435807 0.000686441 0.021106468 -0.009574824 0.018809743 -0.058834050 -0.031660096 -0.019161874 -0.059999938 0.029161129 -0.000640338 -0.009104658 -0.001922695 0.000601170 -0.009184008 0.001525231 0.003785238 -0.008288038 -0.004608305 -0.003812379 -0.008468557 0.004239102 -0.009698546 0.003384488 0.007982274 0.009710334 0.003665587 -0.007848121 0.008222920 -0.001566146 -0.006270378 -0.008225443 -0.001782370 0.006210920 -0.003921411 0.007661814 0.004144241 0.003946316 0.007819978 -0.003804916 0.006197151 0.010005068 -0.002755077 -0.006144119 0.009913704 0.003175782 -0.009003445 0.046194023 0.021059834 0.009250233 0.046999569 -0.019072850 0.005987290 -0.006076923 0.015767744 -0.006028678 -0.005375478 -0.016025730 0.030748054 -0.006241360 0.024801532 -0.030781803 -0.005013870 -0.025033716 -0.039861412 0.000717312 -0.025860273 0.039865511 -0.000601642 0.025863089 -0.000726235 -0.001574791 0.000194974 0.000713216 -0.001565697 -0.000257443 0.000475428 -0.000648560 -0.000475578 -0.000472414 -0.000671891 0.000454214 0.003307039 -0.000040500 -0.002389512 -0.003307573 -0.000120108 0.002385322 -0.001252946 0.003650113 0.001457997 0.001272703 0.003699918 -0.001307370 0.001909154 0.003188692 -0.000864119 -0.001890250 0.003160202 0.001000400 -0.003953652 0.003525043 0.001104138 -0.002562474 -0.006797367 -0.004296272 0.003973567 0.003550509 -0.000945790 0.002524690 -0.006987875 0.004009337 0.059999938 0.015132811 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1069.94067729127 -1069.94083971775 -0.000162426486 -1069.94083880443 0.000000913326 -1069.94086760581 -0.000028801386 -1069.94086103533 0.000006570487 -1069.94086840004 -0.000007364715 -1069.94086843674 -0.000000036698 -1069.94086856043 -0.000000123693 -1069.94086856332 -0.000000002888 -1069.94086856373 -0.000000000412 -1069.94086856371 0.000000000019 -1069.94086856373 -0.000000000018 -1069.94086856 12 1.064560820273e+03 -5.674704582600e+03 1.950402076970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644815. IVT= 237314 IEndB= 237314 NGot= 939524096 MDV= 289611702 LenX= 289611702 LenY= 289539437 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V -18.814743 -18.814737 -18.767584 -18.767549 -10.036396 -10.036359 -9.989405 -9.989323 -9.943426 -9.942972 -9.937855 -9.937842 -9.934687 -9.934685 -9.924810 -9.924805 -9.922371 -9.922367 -9.921810 -9.921803 -9.920931 -9.920927 -9.920835 -9.920830 -1.012738 -1.012735 -0.937280 -0.937265 -0.793580 -0.793569 -0.747652 -0.732434 -0.713198 -0.701737 -0.690468 -0.689655 -0.682096 -0.649245 -0.594040 -0.586562 -0.562714 -0.560055 -0.551993 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0.360862 0.363264 0.372813 0.373382 0.375163 0.377747 0.381376 0.384463 0.390144 0.396901 0.398647 0.400927 0.411954 0.415484 0.423374 0.423796 0.440377 0.446650 0.455967 0.459378 0.460868 0.470181 0.481782 0.482169 0.492724 0.511938 0.518344 0.523115 0.524486 0.566336 0.579788 0.582615 0.585795 0.598007 0.599741 0.613663 0.616161 0.635466 0.644493 0.651986 0.652401 0.670107 0.691399 0.697415 0.705144 0.717806 0.731813 0.740776 0.742741 0.758534 0.768555 0.816971 0.825414 0.836725 0.851333 0.862093 0.880941 0.894590 0.901898 0.912491 0.919033 0.923709 0.926033 0.936846 0.942468 0.956048 0.956219 0.968263 0.981940 1.029837 1.031102 1.043443 1.044675 1.078896 1.084571 1.088108 1.101242 1.115429 1.117315 1.163917 1.167778 1.207743 1.214204 1.248139 1.264565 1.264711 1.300453 1.301431 1.319967 1.321352 1.474247 1.474427 1.661197 1.662766 1.741241 1.754616 22.240180 22.265772 22.295047 22.469256 22.469327 22.487537 22.540762 22.540948 22.554076 22.571781 22.573459 22.607193 22.645845 22.647586 22.666644 22.666749 22.758796 22.759050 22.789538 22.857235 41.500183 41.500750 41.547145 41.547412 29.115687 29.115693 29.117037 29.117034 15.956340 15.956335 15.958650 15.958655 15.949652 15.950937 15.954019 15.955449 15.953789 15.953902 15.956237 15.956238 15.954523 15.954538 15.954682 15.954682 15.955842 15.955843 15.955897 15.955897 2.476629 2.476667 2.802201 2.802273 1.511806 1.511505 1.767274 1.696658 1.678399 1.707258 1.624172 1.626668 1.717316 1.828527 1.726419 1.684015 1.534887 1.488129 1.642346 1.721291 1.682706 1.248329 1.256957 1.378777 1.390318 1.329665 1.334300 1.586599 1.597774 1.444977 1.440188 1.860238 1.898942 1.551439 1.514771 1.323337 1.275379 1.313314 1.356697 1.540344 1.153776 1.255609 1.597852 1.488192 1.759753 1.329516 1.190556 1.603595 1.740214 2.336270 2.372463 1.539221 1.395015 1.713911 1.176526 1.512640 2.277641 1.362136 1.558474 1.796803 1.795616 1.626153 1.560289 1.393643 1.394199 1.911847 1.915763 2.152709 2.079198 1.276148 1.314975 1.522577 1.312085 1.797050 1.804959 1.961435 1.137789 1.152609 1.489746 1.906153 1.246516 1.857474 0.898348 1.850756 1.331275 1.490876 1.447332 1.523534 1.716724 1.723679 1.175532 1.413792 1.340471 1.400003 1.631058 1.279439 1.474146 2.005297 1.567063 1.499421 1.431113 1.328819 1.311516 1.356609 1.542160 1.337701 1.399834 1.385718 1.301698 1.747625 1.766325 1.448636 1.446497 1.315710 1.572682 1.332145 1.326425 1.400189 1.799650 1.606636 1.870921 1.855130 1.723445 1.735755 1.495078 1.938302 1.639316 1.546798 1.482219 1.507183 1.582279 1.772967 1.757203 1.786949 2.044730 1.740428 1.943909 1.998916 2.000823 2.359915 1.603373 2.147169 2.200065 1.841990 1.962302 1.801652 1.540692 1.632996 1.752307 1.738998 1.992140 2.696335 2.718996 1.859382 2.156966 1.926035 2.133395 2.165693 2.185118 3.332119 3.165830 1.945957 1.987650 1.957501 1.981556 2.070961 2.494646 2.935472 2.521983 2.490022 2.083067 2.973015 2.479008 2.470060 2.470471 2.801471 2.916251 2.558098 2.786680 2.764557 2.694154 2.923917 2.849137 2.968425 2.933079 2.931089 2.702820 2.913418 3.050066 2.961338 2.919160 2.832497 2.792886 3.048031 3.025437 2.997572 2.985695 4.171721 2.689820 2.644041 3.334454 2.633150 2.669551 2.650537 2.627772 3.045164 3.039988 3.257701 2.728366 2.728923 3.160214 3.056385 2.955778 2.966190 2.913108 2.909629 4.973421 4.993583 5.362925 5.318160 57.399013 57.410353 57.382883 57.406755 57.407700 57.390705 57.405531 57.405786 57.386383 57.401754 57.401883 57.363755 57.390323 57.390510 57.396461 57.396425 57.380751 57.380775 57.438251 57.443439 105.849663 105.849546 105.840023 105.839960 1.064560820273D+03 PT5840.100S 2018-04-11T07:27:15.000+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 36 37 38 O O O O 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 -0.268202 -0.268188 -0.215159 -0.215155 0.222060 0.222069 -0.352193 -0.352165 -0.332099 -0.332106 -0.222157 -0.222175 -0.222215 -0.222213 -0.223481 -0.223471 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AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291386 EM64L-G09RevD.01 11-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16241.inp" -scrdir="/scratch/" chk=000291386-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291386 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 16 16 16 16 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 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 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 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 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| 0.000067 0.000022 0.070749 0.021680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.544367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1589.8008290254 268 632 268 83 83 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 38 38 38 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 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.082543 0.000000 2.340215 9.182458 0.000000 9.156218 2.340116 10.184635 0.000000 2.400082 9.667264 2.442664 11.051526 0.000000 9.656108 2.400070 11.064755 2.442749 11.423019 0.000000 3.705357 10.712551 2.892011 12.140917 1.419822 12.590718 0.000000 10.691954 3.705468 12.144300 2.892469 12.581624 1.419847 13.788211 0.000000 2.768297 9.603687 3.712662 11.109826 1.419537 11.181141 2.459526 12.334954 0.000000 9.606150 2.768006 11.134892 3.712607 11.193428 1.419535 12.355646 2.459531 10.806538 0.000000 4.849244 11.606024 4.300388 13.182511 2.449603 13.451511 1.409410 14.683584 2.834275 13.091508 0.000000 11.588768 4.849176 13.187790 4.300839 13.444807 2.449575 14.685470 1.409402 13.073579 2.834194 15.509441 0.000000 4.178758 10.594037 4.888386 12.242404 2.447772 12.146105 2.830152 13.332349 1.410660 11.644859 2.453009 13.997252 0.000000 10.598121 4.178413 12.267419 4.888501 12.159351 2.447806 13.353504 2.830235 11.646586 1.410622 14.015910 2.453033 12.405075 0.000000 5.038835 11.552772 5.125116 13.230829 2.826180 13.246842 2.446680 14.472945 2.449565 12.762751 1.415774 15.189245 1.415399 13.574270 0.000000 11.546940 5.038602 13.246182 5.125420 13.250509 2.826177 14.484680 2.446717 12.755248 2.449492 15.198833 1.415784 13.565496 1.415410 14.769845 0.000000 1.410592 8.904361 1.254539 10.060202 1.489282 10.674686 2.491562 11.773420 2.545910 10.616294 3.793106 12.723107 3.828345 11.663756 4.314734 12.673948 0.000000 8.890000 1.410595 10.071810 1.254505 10.672307 1.489304 11.780623 2.491774 10.601301 2.545784 12.727825 3.793230 11.648047 3.828285 12.668040 4.314764 9.816378 0.000000 1.499194 7.467378 2.755785 8.212568 3.780848 8.988995 4.951408 9.925872 4.265443 9.147862 6.206667 10.908261 5.676062 10.207475 6.510622 11.038811 2.464299 8.119207 0.000000 7.467039 1.499155 8.240065 2.755298 8.999975 3.780715 9.946621 4.951397 9.144829 4.265170 10.925259 6.206548 10.202799 5.675747 11.044044 6.510390 8.133795 2.464079 6.771752 0.000000 2.444030 6.037858 3.576624 6.845878 4.559385 7.663127 5.713814 8.652683 4.938017 7.859357 6.927056 9.691725 6.304235 8.992608 7.179815 9.846605 3.346028 6.730142 1.460237 5.311696 0.000000 6.037080 2.444806 6.870990 3.564116 7.672295 4.555756 8.670221 5.707376 7.855756 4.939801 9.705525 6.922481 8.987505 6.306426 9.850086 7.178961 6.743193 3.339453 5.311601 1.460317 3.851545 0.000000 3.542463 4.835968 4.544720 5.710727 5.460487 6.574863 6.566306 7.614253 5.758711 6.816354 7.722565 8.708141 7.050686 8.021840 7.934497 8.890584 4.359317 5.571570 2.701089 4.070774 1.240969 2.610583 0.000000 4.834960 3.543484 5.733165 4.526465 6.582377 5.454852 7.628665 6.555754 6.812658 5.761738 8.719033 7.714895 8.016880 7.054551 8.892784 7.933166 5.583082 4.349931 4.070692 2.701171 2.610588 1.240968 1.369630 0.000000 4.047825 10.933497 2.551936 12.253018 2.169784 12.902834 1.094973 14.089836 3.442263 12.767569 2.188875 15.063088 3.924877 13.837891 3.448272 14.947391 2.664764 11.988102 5.056077 10.038818 5.821500 8.768411 6.672126 7.730545 0.000000 10.904179 4.048118 12.248150 2.552614 12.885862 2.169827 14.082228 1.094982 12.739362 3.442288 15.053960 2.188901 13.809739 3.924970 14.928679 3.448326 11.972548 2.665105 10.008680 5.056215 8.742524 5.811905 7.708992 6.656272 14.312232 0.000000 2.400196 8.942462 4.016756 10.395436 2.174654 10.371908 3.444922 11.479909 1.093259 9.994703 3.927432 12.173974 2.184537 10.788630 3.446316 11.854813 2.763722 9.866616 3.810586 8.598487 4.408211 7.299978 5.204589 6.254005 4.334685 11.897744 0.000000 8.954579 2.399703 10.429784 4.016446 10.393428 2.174602 11.509600 3.444894 10.003580 1.093244 12.200474 3.927335 10.795224 2.184469 11.870566 3.446234 9.891095 2.763428 8.611104 3.810172 7.312246 4.413635 6.265273 5.213471 11.934953 4.334674 9.243593 0.000000 5.827258 12.466971 4.963500 14.055607 3.442485 14.382849 2.174080 15.634698 3.929465 14.028305 1.095193 16.485059 3.445341 14.974676 2.181116 16.177225 4.664743 13.619322 7.120479 11.725580 7.837471 10.538989 8.613377 9.580406 2.525702 15.993796 5.022622 13.115026 0.000000 12.443968 5.827259 14.054824 4.964081 14.370470 3.442467 15.630852 2.174063 14.005110 3.929390 16.479571 1.095198 14.950984 3.445357 16.162455 2.181112 13.608705 4.664931 11.702713 7.120430 10.520341 7.831455 9.565661 8.603081 15.997035 2.525718 13.083466 5.022531 17.465321 0.000000 4.819946 10.751469 5.850203 12.457465 3.440677 12.149998 3.925404 13.316460 2.174194 11.547489 3.444956 13.879762 1.095257 12.197461 2.180036 13.356699 4.716228 11.782325 6.287509 10.508523 6.842800 9.342263 7.523246 8.423501 5.020125 13.861249 2.518187 10.710099 4.349568 14.827594 0.000000 10.764948 4.819526 12.490255 5.850256 12.171975 3.440725 13.345806 3.925489 11.558433 2.174207 13.906603 3.444979 12.206389 1.095259 13.373953 2.180048 11.806614 4.716134 10.522377 6.287142 9.355336 6.847687 8.435076 7.531826 13.897130 5.020221 10.713186 2.518180 14.859132 4.349579 11.919298 0.000000 6.107145 12.380081 6.199779 14.137173 3.922003 14.043067 3.438771 15.283599 3.441194 13.481364 2.180458 15.948698 2.180174 14.235839 1.095823 15.457506 5.410486 13.521311 7.587967 11.922478 8.232360 10.775453 8.949787 9.860844 4.356174 15.785424 4.352425 12.567623 2.511484 16.932782 2.510000 13.965960 0.000000 12.375955 6.106900 14.153148 6.200096 14.047928 3.921999 15.296177 3.438766 13.475529 3.441157 15.959244 2.180418 14.228687 2.180225 15.458797 1.095822 13.528316 5.410515 11.919003 7.587734 10.773604 8.232129 9.860070 8.949511 15.804664 4.356171 12.553941 4.352395 16.948340 2.511398 13.950535 2.510076 16.105703 0.000000 2.125579 8.089107 2.273678 8.699047 3.969753 9.709211 4.907958 10.625448 4.761026 9.964275 6.261346 11.678844 6.147302 11.082565 6.787538 11.890823 2.501290 8.727147 1.106862 7.233817 2.123474 5.795927 3.263000 4.581062 4.777522 10.623616 4.519886 9.435170 7.065603 12.452333 6.886670 11.445637 7.881715 12.804397 0.000000 2.073807 7.785349 3.634259 8.362898 4.407217 9.051917 5.645944 9.879233 4.678509 9.232068 6.831612 10.790523 6.058956 10.202977 7.007449 10.941396 3.233745 8.289802 1.103393 7.239725 2.126297 5.795693 3.262280 4.581463 5.831217 9.948163 4.062879 8.791147 7.782726 11.524357 6.551608 10.532914 8.056587 11.775014 1.811795 0.000000 8.087491 2.125739 8.724089 2.278342 9.718385 3.971384 10.644014 4.910512 9.960387 4.761129 11.693936 6.263279 11.077228 6.147328 11.894796 6.788413 8.739654 2.503868 7.232355 1.106803 5.794647 2.122995 4.579951 3.262222 10.651288 4.781149 9.422421 4.518964 12.473141 7.067986 11.431813 6.886023 12.806784 7.882445 7.582543 7.667350 0.000000 7.786439 2.073012 8.394852 3.640362 9.065709 4.408732 9.904331 5.649291 9.229991 4.676398 10.811407 6.833625 10.198941 6.056494 10.948703 7.007006 8.307426 3.236991 7.241096 1.103356 5.796797 2.126370 4.582157 3.262568 9.984044 5.836664 8.778395 4.058168 11.552098 7.785699 10.518397 6.547367 11.780286 8.055752 7.670274 7.827382 1.811984 0.000000 C20H14O4 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 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,15,16,11,13,12,14,21,22,7,9,8,10,19,20,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.2,2.2,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.1,22.1/rA:38OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC2C2C2C2HHHHHHHHHHHHHH/rB:;;;;;s5;s6;s5;s6;s7;s8;s9;s10;s11s13;s12s14;s1s3s5;s2s4s6;s1;s2;s19;s20;s21;s22s23;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4636950 0.0551274 0.0519279 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= 14878 NPrTT= 77574 LenC2= 9977 LenP2D= 31015. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 9.80D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 238 239 239 239 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1069.57967007514 -1069.42690642412 0.152763651019 -1069.77334065739 -0.346434233269 -1069.82416705490 -0.050826397506 -1069.93205278574 -0.107885730843 -1069.94007086354 -0.008018077805 -1069.94069814211 -0.000627278565 -1069.94078406439 -0.000085922281 -1069.94080355668 -0.000019492292 -1069.94087017797 -0.000066621285 -1069.94086858570 0.000001592264 -1069.94087066773 -0.000002082023 -1069.94087060119 0.000000066533 -1069.94087073912 -0.000000137932 -1069.94087074501 -0.000000005881 -1069.94087074561 -0.000000000606 -1069.94087074567 -0.000000000055 -1069.94087074568 -0.000000000013 -1069.94087075 18 1.064560812086e+03 -5.674704643725e+03 1.950402131868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659419069. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 7.69D+02 1.47D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 4.81D+02 4.81D+00. 114 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 2.40D+00 2.14D-01. 114 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.22D-03 4.19D-03. 97 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.64D-07 6.14D-05. 17 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 2.80D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.48D-15 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 573 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.641 0.344 231.634 -18.068 0.356 155.389 616.313 1.220 482.633 -3.545 1.258 316.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2684.100S 2018-04-11T07:38:33.000+02:00 -18.81474 -18.81474 -18.76758 -18.76755 -10.03640 -10.03636 -9.98940 -9.98932 -9.94342 -9.94297 -9.93785 -9.93784 -9.93469 -9.93468 -9.92481 -9.92481 -9.92237 -9.92237 -9.92181 -9.92180 -9.92093 -9.92093 -9.92083 -9.92083 -1.01274 -1.01273 -0.93728 -0.93726 -0.79358 -0.79357 -0.74765 -0.73243 -0.71320 -0.70174 -0.69047 -0.68965 -0.68210 -0.64924 -0.59404 -0.58656 -0.56271 -0.56005 -0.55199 -0.52440 -0.51943 -0.49023 -0.49006 -0.46435 -0.45597 -0.44811 -0.44810 -0.43366 -0.43296 -0.41276 -0.41251 -0.39874 -0.39865 -0.39300 -0.39265 -0.38822 -0.38791 -0.38666 -0.38628 -0.33526 -0.33325 -0.33226 -0.32923 -0.32621 -0.32404 -0.31438 -0.31405 -0.30979 -0.30241 -0.27141 -0.26941 -0.24340 -0.24320 -0.24131 -0.24086 -0.24071 -0.24000 -0.22834 -0.22490 -0.09361 -0.09325 -0.07005 -0.06853 -0.05078 -0.05076 -0.00302 -0.00277 0.04069 0.04833 0.06895 0.09134 0.09313 0.09452 0.09849 0.09856 0.11777 0.12157 0.12170 0.12700 0.12925 0.13017 0.13873 0.13980 0.14484 0.15311 0.15317 0.15616 0.15833 0.16617 0.17177 0.17752 0.19294 0.19888 0.19915 0.20146 0.20450 0.20469 0.21178 0.22148 0.22190 0.23242 0.24701 0.25168 0.25668 0.25758 0.26219 0.26263 0.26805 0.26858 0.27584 0.28104 0.28757 0.29212 0.30642 0.30983 0.32212 0.32216 0.32813 0.33053 0.33560 0.34021 0.34828 0.35543 0.35757 0.36087 0.36325 0.37281 0.37338 0.37516 0.37773 0.38138 0.38446 0.39014 0.39690 0.39864 0.40092 0.41194 0.41549 0.42337 0.42379 0.44037 0.44664 0.45596 0.45938 0.46088 0.47017 0.48178 0.48217 0.49272 0.51194 0.51836 0.52312 0.52449 0.56636 0.57980 0.58261 0.58580 0.59801 0.59974 0.61366 0.61617 0.63548 0.64452 0.65199 0.65240 0.67007 0.69141 0.69741 0.70515 0.71780 0.73182 0.74078 0.74275 0.75854 0.76855 0.81698 0.82541 0.83672 0.85133 0.86208 0.88094 0.89459 0.90190 0.91249 0.91904 0.92370 0.92602 0.93684 0.94247 0.95604 0.95621 0.96826 0.98193 1.02983 1.03109 1.04343 1.04467 1.07892 1.08457 1.08810 1.10123 1.11542 1.11731 1.16391 1.16777 1.20774 1.21419 1.24815 1.26457 1.26471 1.30047 1.30145 1.31995 1.32135 1.47425 1.47443 1.66120 1.66277 1.74123 1.75461 22.24018 22.26577 22.29505 22.46926 22.46933 22.48754 22.54076 22.54095 22.55408 22.57178 22.57346 22.60719 22.64584 22.64759 22.66664 22.66675 22.75880 22.75905 22.78954 22.85723 41.50018 41.50075 41.54715 41.54741 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 37 38 O O O O 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 -0.278103 -0.277962 -0.249881 -0.249616 0.223370 0.223357 -0.337413 -0.337475 -0.331611 -0.331622 -0.218807 -0.218777 -0.216930 -0.216950 -0.220274 -0.220292 0.207638 0.207695 -0.403669 -0.404004 0.120853 0.120895 -0.067050 -0.066583 0.270471 0.270454 0.273086 0.273036 0.235062 0.235054 0.233045 0.233036 0.233784 0.233785 0.272010 0.254417 0.271686 0.254288 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 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.278103 -0.277962 -0.249881 -0.249616 0.223370 0.223357 -0.066941 -0.067021 -0.058525 -0.058587 0.016254 0.016276 0.016115 0.016086 0.013510 0.013493 0.207638 0.207695 0.122758 0.121970 0.120853 0.120895 -0.067050 -0.066583 0.00000 6.35493174e-03 1.56656267e+00 5.72219417e-03 3.67641012e+02 3.44134475e-01 2.31634024e+02 -1.80683281e+01 3.56394721e-01 1.55389317e+02 -0.0006 -0.0004 0.0006 2.2300 2.9539 6.6822 7.7321 14.0706 15.1483 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.6647 13.9589 15.1040 17.6422 24.4254 54.9243 57.6430 79.4220 80.4350 132.1558 149.7115 151.0704 174.4020 197.3646 205.0292 249.1737 304.4017 312.9528 315.6900 332.7861 334.3075 403.3720 403.4346 416.8508 428.0730 441.1114 446.7660 490.9984 493.7318 512.0238 559.4343 613.9805 614.0042 649.5757 654.2191 660.5644 678.9565 683.1187 700.9593 701.2124 758.2923 759.3952 796.1486 796.1655 863.2501 865.2330 865.2995 874.3351 956.5511 956.5884 969.8330 987.5149 989.9702 990.8272 991.0899 997.0788 997.0918 1009.8678 1009.8896 1010.2108 1014.9544 1036.1298 1039.0069 1085.9421 1086.4172 1174.8695 1174.8769 1182.2288 1183.2341 1229.3626 1233.6412 1233.8563 1238.4001 1289.7761 1316.2725 1316.3464 1335.9317 1351.8471 1390.5966 1390.6120 1435.1277 1436.3289 1438.6643 1438.6859 1478.2274 1478.2671 1586.1294 1586.1485 1611.4658 1611.5316 1629.3343 1629.4419 2184.6082 2296.8142 3002.2376 3002.8810 3073.7843 3074.4804 3131.5575 3131.5922 3144.3923 3144.4821 3156.6659 3156.7390 3168.4687 3168.5433 3180.7865 3180.8896 6.0724 5.6055 6.1567 5.8369 6.0363 5.5996 5.9079 8.5374 7.5595 6.5032 4.1787 6.2921 3.5944 6.4154 5.0417 8.5705 4.6879 4.1124 3.3438 6.0786 6.9716 2.8229 2.8232 7.1756 5.7332 3.8312 4.7434 8.2167 9.2800 7.8198 9.2577 6.4375 6.4373 6.2413 6.2753 5.7737 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