Gaussian 09 GINC-KIMIK2123 CBGUSER 000027563 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32383.inp" -scrdir="/scratch/" chk=000027563.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 000027563 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 16 12 16 5 11 25 9 10 26 5 6 8 7 9 17 18 10 19 20 11 12 21 22 23 24 13 14 15 27 15 28 29 30 31 32 1.3708 1.4224 1.3697 1.3749 1.0108 1.4681 1.468 1.021 1.3824 1.4924 1.4313 1.4884 1.532 1.0933 1.0975 1.531 1.0972 1.0974 1.3965 1.4112 1.0973 1.0971 1.0971 1.0973 1.3997 1.3996 1.3971 1.0849 1.3924 1.0874 1.087 1.0947 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 11 9 9 10 5 5 6 2 2 4 4 4 4 9 9 17 5 5 5 10 10 19 4 4 11 3 3 3 6 6 21 3 3 3 7 7 23 2 2 8 1 1 8 11 11 15 12 12 15 13 13 14 1 1 1 30 30 31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 11 25 25 10 26 26 6 8 8 4 7 7 9 17 18 17 18 18 10 19 20 19 20 20 11 12 12 6 21 22 21 22 22 7 23 24 23 24 24 8 13 13 8 14 14 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 116.7191 110.3259 125.0177 124.6564 113.6676 107.6747 107.678 124.9328 107.1285 127.9381 108.1049 122.4303 129.4648 113.4749 110.4292 109.226 106.9931 110.1944 106.2627 112.3538 109.4181 109.7509 110.2366 108.4058 106.5006 107.2559 134.3698 118.3743 114.0449 110.9398 106.672 111.3736 107.1062 106.205 113.9779 106.7981 110.8853 107.0971 111.3998 106.1942 107.1846 129.996 122.8193 122.2488 118.2875 119.4635 117.6474 121.4174 120.9352 120.7385 119.9874 119.2741 120.9569 119.4381 119.605 111.1425 110.2585 108.3327 109.8676 108.588 108.5842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 12 12 12 11 11 25 25 5 5 25 25 10 10 10 26 26 26 9 9 9 26 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 2 2 2 4 4 4 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 12 12 4 4 11 11 2 2 8 8 1 1 8 8 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 16 16 16 5 5 5 5 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 14 30 31 32 4 7 4 7 8 13 8 13 6 21 22 6 21 22 7 23 24 7 23 24 2 7 2 7 9 17 18 9 17 18 11 12 11 12 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 2 13 2 13 1 14 1 14 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 29 -90.0122 89.8096 54.3461 -67.7362 173.5671 0.0545 179.9791 -179.9683 -0.0437 -0.1058 179.9517 179.917 -0.0255 78.0273 -48.7014 -163.9484 -162.7867 70.4846 -44.7624 -78.0429 163.8989 48.6216 162.773 44.7149 -70.5625 179.7684 -0.1492 0.0179 -179.8997 50.2715 170.3892 -73.0985 -130.0308 -9.9132 106.5992 -0.0816 179.8855 -179.8223 0.1448 130.5333 -106.6794 9.8432 -49.5596 73.2278 -170.2496 -73.0261 53.4767 169.1986 164.9253 -68.5719 47.15 49.8118 176.3146 -67.9635 71.5369 -170.5766 -54.8591 -50.7883 67.0983 -177.1842 -167.0012 -49.1146 66.6029 0.1135 -179.9389 -179.8598 0.0878 -0.2363 179.944 179.728 -0.0917 179.9155 -0.0679 -0.0191 179.9975 -179.7965 0.2124 0.0303 -179.9608 -0.046 179.9991 179.9375 -0.0174 0.0404 179.9952 -179.9685 -0.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7690 LenP2D= 25929. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.21D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00612 0.00738 0.00778 0.01030 0.01157 0.01594 0.01680 0.01900 0.01942 0.02007 0.02106 0.02141 0.02158 0.02201 0.02390 0.02487 0.02709 0.03427 0.03562 0.04222 0.04702 0.04727 0.05408 0.05580 0.06115 0.06561 0.07919 0.08176 0.09316 0.09529 0.09553 0.09712 0.10326 0.10668 0.10734 0.12440 0.13157 0.15044 0.15438 0.15749 0.15967 0.15987 0.16025 0.16220 0.16700 0.16977 0.20424 0.21357 0.21718 0.23558 0.24100 0.24369 0.25046 0.25813 0.28133 0.28523 0.29513 0.31273 0.32799 0.33798 0.33911 0.33979 0.34001 0.34009 0.34115 0.34200 0.34296 0.34437 0.34557 0.34817 0.34996 0.35270 0.35401 0.35479 0.35645 0.39188 0.40470 0.40746 0.43625 0.44251 0.45029 0.45617 0.45869 0.46367 0.48015 0.48722 0.50620 0.51290 0.62039 RFO step: Lambda=-2.20971539D-07. 1 2 3 0.00158442 0.00000175 0.00000000 0.00000124 0.00000034 0.00000034 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 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 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 2.66490 2.76429 2.66194 2.63909 1.92332 2.80467 2.79201 1.93933 2.64711 2.86211 2.74740 2.84772 2.92427 2.08476 2.09627 2.92935 2.09460 2.09639 2.71996 2.69731 2.11342 2.09213 2.09183 2.11400 2.67316 2.66721 2.65673 2.06949 2.69495 2.06697 2.07058 2.09327 2.09330 2.07955 2.04867 1.91943 2.17598 2.18755 2.03485 1.94599 1.94404 2.18761 1.86156 2.23385 1.90020 2.11311 2.26955 2.00006 1.89257 1.92595 1.89864 1.87346 1.86876 1.98554 1.92422 1.91229 1.87299 1.89280 1.87221 1.88287 2.34944 2.05087 1.98411 1.94978 1.86851 1.89419 1.88714 1.87607 1.96473 1.87844 1.96041 1.88671 1.89162 1.87870 1.86071 2.26697 2.15550 2.02740 2.16439 2.09139 2.04196 2.12595 2.11527 2.10512 2.10643 2.07164 2.12152 2.08904 2.07263 1.94280 1.94489 1.83626 1.90957 1.91439 1.91469 -3.12608 0.01468 1.05523 -1.08175 3.12761 0.00143 3.11845 3.12115 -0.04502 -0.00113 3.13888 -3.12067 0.01934 1.36686 -0.78410 -2.83356 -2.65703 1.47519 -0.57426 -1.36123 2.84469 0.77982 2.66173 0.58447 -1.48040 3.12220 0.00811 -0.00111 -3.11521 0.82732 2.95187 -1.28962 -2.33649 -0.21194 1.82976 0.00042 3.13848 -3.12226 0.01580 2.33177 -1.84656 0.21007 -0.84020 1.26466 -2.96190 -1.21110 0.96994 2.99996 2.95085 -1.15129 0.87873 0.93439 3.11543 -1.13773 1.19792 -3.01283 -0.98130 -0.93546 1.13698 -3.11469 -2.95276 -0.88032 1.15120 0.00043 -3.13971 -3.13833 0.00472 0.00052 -3.14028 3.13832 -0.00248 3.13993 0.00156 -0.00348 3.14133 -3.14145 0.00080 -0.00072 3.14154 0.00004 -3.14001 3.13843 -0.00161 0.00202 -3.14110 -3.14021 -0.00016 -0.00017 0.00002 -0.00008 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00004 0.00002 0.00001 0.00001 0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00001 -0.00006 0.00014 0.00000 -0.00001 0.00000 0.00000 0.00007 -0.00005 -0.00009 -0.00001 0.00009 -0.00002 0.00001 -0.00003 0.00005 -0.00001 -0.00005 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00008 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00008 -0.00020 -0.00010 -0.00003 0.00001 -0.00001 -0.00005 0.00001 0.00002 -0.00001 -0.00008 -0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00002 0.00003 -0.00001 0.00001 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-0.00039 -0.00054 -0.00049 -0.00028 -0.00054 -0.00048 -0.00027 -0.00071 -0.00065 -0.00045 0.00043 0.00026 0.00032 0.00041 0.00024 0.00030 0.00040 0.00023 0.00029 -0.00044 -0.00020 -0.00047 -0.00022 0.00029 0.00004 0.00032 0.00007 0.00052 0.00034 0.00022 0.00003 -0.00021 -0.00049 0.00006 -0.00022 -0.00007 -0.00010 0.00011 0.00008 -0.00007 -0.00003 0.00021 0.00024 -0.00008 0.00003 -0.00012 -0.00001 0.00001 0.00005 -0.00001 0.00005 0.00003 0.00003 0.00002 0.00000 0.00018 -0.00004 -0.00002 0.00019 0.00002 -0.00004 -0.00005 0.00024 0.00001 -0.00006 -0.00006 -0.00001 0.00007 -0.00001 -0.00013 -0.00001 0.00013 -0.00003 0.00003 -0.00003 0.00017 -0.00005 0.00020 0.00001 -0.00002 0.00004 0.00005 -0.00003 -0.00006 -0.00015 0.00000 0.00015 0.00000 0.00019 -0.00018 -0.00016 -0.00003 -0.00005 0.00015 -0.00008 0.00020 -0.00018 0.00002 0.00006 -0.00007 0.00007 0.00012 -0.00005 0.00000 0.00005 0.00001 0.00008 -0.00015 0.00002 0.00004 0.00000 -0.00005 -0.00009 0.00011 0.00004 -0.00003 0.00001 0.00004 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0.00288 0.00328 0.00008 0.00028 -0.00029 -0.00010 -0.00251 -0.00278 -0.00251 -0.00098 -0.00126 -0.00098 -0.00091 -0.00072 -0.00048 -0.00087 -0.00068 -0.00044 -0.00131 -0.00112 -0.00088 0.00103 0.00075 0.00083 0.00116 0.00088 0.00096 0.00101 0.00073 0.00081 -0.00019 -0.00022 -0.00035 -0.00038 0.00001 0.00009 0.00022 0.00030 0.00017 -0.00001 0.00021 0.00003 0.00001 -0.00017 -0.00006 -0.00025 0.00005 -0.00001 0.00022 0.00017 -0.00012 -0.00006 0.00007 0.00012 2.66474 2.76412 2.66172 2.63905 1.92333 2.80470 2.79195 1.93939 2.64716 2.86213 2.74734 2.84766 2.92443 2.08470 2.09628 2.92957 2.09461 2.09637 2.71993 2.69754 2.11344 2.09211 2.09184 2.11404 2.67327 2.66710 2.65658 2.06947 2.69510 2.06689 2.07062 2.09319 2.09344 2.07957 2.04875 1.91944 2.17599 2.18759 2.03515 1.94560 1.94362 2.18724 1.86156 2.23423 1.90022 2.11353 2.26914 1.99982 1.89249 1.92594 1.89896 1.87317 1.86913 1.98523 1.92434 1.91237 1.87288 1.89292 1.87233 1.88281 2.34951 2.05086 1.98393 1.94999 1.86826 1.89425 1.88713 1.87625 1.96476 1.87825 1.96058 1.88661 1.89156 1.87884 1.86074 2.26702 2.15542 2.02738 2.16432 2.09149 2.04198 2.12608 2.11512 2.10495 2.10655 2.07169 2.12166 2.08887 2.07266 1.94306 1.94461 1.83646 1.90951 1.91450 1.91446 -3.12517 0.01552 1.05477 -1.08211 3.12754 0.00125 3.11948 3.12418 -0.04077 -0.00090 3.13914 -3.12367 0.01637 1.36584 -0.78523 -2.83486 -2.65877 1.47334 -0.57629 -1.36065 2.84550 0.78048 2.66302 0.58598 -1.47904 3.12264 0.00716 -0.00105 -3.11653 0.82958 2.95431 -1.28679 -2.33378 -0.20905 1.83304 0.00051 3.13876 -3.12255 0.01570 2.32927 -1.84934 0.20756 -0.84118 1.26340 -2.96289 -1.21201 0.96923 2.99948 2.94998 -1.15197 0.87829 0.93308 3.11431 -1.13862 1.19895 -3.01207 -0.98047 -0.93431 1.13785 -3.11373 -2.95175 -0.87959 1.15201 0.00023 -3.13993 -3.13868 0.00434 0.00054 -3.14019 3.13855 -0.00218 3.14010 0.00155 -0.00328 3.14136 -3.14144 0.00063 -0.00078 3.14129 0.00008 -3.14001 3.13865 -0.00144 0.00191 -3.14116 -3.14015 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000026 0.008951 0.001585 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.273231e-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 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 16 16 16 12 16 5 11 25 9 10 26 5 6 8 7 9 17 18 10 19 20 11 12 21 22 23 24 13 14 15 27 15 28 29 30 31 32 1.4102 1.4628 1.4086 1.3965 1.0178 1.4842 1.4775 1.0262 1.4008 1.5146 1.4539 1.5069 1.5475 1.1032 1.1093 1.5501 1.1084 1.1094 1.4393 1.4274 1.1184 1.1071 1.1069 1.1187 1.4146 1.4114 1.4059 1.0951 1.4261 1.0938 1.0957 1.1077 1.1077 1.1004 -DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 12 5 5 11 9 9 10 5 5 6 2 2 4 4 4 4 9 9 17 5 5 5 10 10 19 4 4 11 3 3 3 6 6 21 3 3 3 7 7 23 2 2 8 1 1 8 11 11 15 12 12 15 13 13 14 1 1 1 30 30 31 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 11 25 25 10 26 26 6 8 8 4 7 7 9 17 18 17 18 18 10 19 20 19 20 20 11 12 12 6 21 22 21 22 22 7 23 24 23 24 24 8 13 13 8 14 14 15 27 27 15 28 28 14 29 29 30 31 32 31 32 32 117.3803 109.9754 124.6742 125.3374 116.5885 111.497 111.3855 125.3407 106.6595 127.9903 108.8737 121.0721 130.0359 114.5951 108.4363 110.3489 108.7843 107.3416 107.072 113.7632 110.2495 109.5664 107.3144 108.4493 107.2698 107.8804 134.6132 117.5061 113.6811 111.714 107.0575 108.5291 108.1253 107.4911 112.5707 107.6268 112.3231 108.1003 108.382 107.6416 106.6109 129.8878 123.5012 116.1612 124.0107 119.8281 116.9955 121.8082 121.196 120.6145 120.6894 118.6961 121.554 119.6929 118.7531 111.3141 111.4342 105.2099 109.4105 109.6864 109.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 12 12 12 11 11 25 25 5 5 25 25 10 10 10 26 26 26 9 9 9 26 26 26 6 6 8 8 5 5 5 8 8 8 5 5 6 6 2 2 2 4 4 4 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 4 4 12 12 4 4 11 11 2 2 8 8 1 1 8 8 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 12 12 16 16 16 5 5 5 5 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 14 30 31 32 4 7 4 7 8 13 8 13 6 21 22 6 21 22 7 23 24 7 23 24 2 7 2 7 9 17 18 9 17 18 11 12 11 12 10 19 20 10 19 20 3 21 22 3 21 22 3 21 22 3 23 24 3 23 24 3 23 24 2 13 2 13 1 14 1 14 15 27 15 27 15 28 15 28 14 29 14 29 13 29 13 -179.1115 0.8411 60.4602 -61.9796 179.1986 0.0821 178.6738 178.8288 -2.5796 -0.0648 179.8444 -178.8012 1.108 78.3153 -44.9257 -162.3508 -152.2367 84.5223 -32.9028 -77.9928 162.9886 44.6803 152.5061 33.4874 -84.8209 178.8891 0.4647 -0.0638 -178.4882 47.402 169.1298 -73.8895 -133.8708 -12.143 104.8377 0.0242 179.8216 -178.8921 0.9053 133.6007 -105.7999 12.036 -48.1399 72.4595 -169.7046 -69.391 55.5736 171.8851 169.0714 -65.9639 50.3476 53.5365 178.5011 -65.1874 68.6357 -172.6223 -56.2246 -53.5981 65.1439 -178.4584 -169.1807 -50.4387 65.959 0.0245 -179.892 -179.8129 0.2706 0.0301 -179.9246 179.8127 -0.142 179.9047 0.0892 -0.1996 179.9849 -179.9919 0.0459 -0.041 179.9968 0.0022 -179.9091 179.8189 -0.0924 0.116 -179.9719 -179.921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.1518999999999 AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665229 0.000000 5.675038 4.459746 0.000000 3.146471 2.227907 3.165991 0.000000 4.439652 1.369650 3.127338 1.382350 0.000000 3.235525 3.669663 2.516975 1.492389 2.549653 0.000000 5.742446 2.505539 2.515092 2.596477 1.488394 3.183815 0.000000 2.436213 2.230485 4.565115 1.431261 2.263803 2.627204 3.727800 0.000000 4.422022 4.346132 1.468149 2.528942 3.098310 1.531950 3.188332 3.766287 0.000000 6.076794 3.652119 1.468003 3.143533 2.508502 3.189956 1.530997 4.425229 2.457816 0.000000 3.684873 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AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.677631 0.000000 5.621043 4.510863 0.000000 3.078846 2.285403 3.181339 0.000000 4.397996 1.408638 3.132931 1.400789 0.000000 3.143790 3.750023 2.538164 1.514562 2.590465 0.000000 5.713646 2.538960 2.518727 2.636071 1.506948 3.247280 0.000000 2.408518 2.274049 4.612703 1.453863 2.289895 2.668025 3.775088 0.000000 4.385014 4.452985 1.484165 2.576713 3.150128 1.547458 3.241862 3.853736 0.000000 6.080460 3.741797 1.477466 3.213938 2.560558 3.263695 1.550146 4.524142 2.519635 0.000000 3.718698 1.396546 5.255247 2.338889 2.297537 3.816879 3.724269 1.439339 4.809483 4.761661 0.000000 1.410205 3.608485 5.682806 2.658181 3.705146 3.393267 5.169468 1.427356 4.662455 5.798586 2.450858 0.000000 4.289489 2.546588 6.660562 3.698691 3.682448 5.121309 5.046218 2.514028 6.156650 6.115556 1.414575 2.880638 0.000000 2.491475 4.170899 6.986330 3.876896 4.671385 4.783602 6.177433 2.456337 6.019534 6.940977 2.794636 1.411426 2.471570 0.000000 3.782393 3.754307 7.393598 4.270490 4.653875 5.485427 6.118210 2.847671 6.643760 7.065887 2.404781 2.464959 1.405881 1.426107 0.000000 1.462797 6.009134 6.987713 4.540117 5.842548 4.511361 7.175482 3.743345 5.678216 7.515640 4.905508 2.454757 5.167885 2.875364 4.301350 0.000000 2.352911 4.402610 3.459770 2.137239 3.449443 1.103206 4.297503 2.769833 2.170512 4.262505 4.133905 3.006040 5.275216 4.409642 5.355740 3.590827 0.000000 3.671912 4.200950 2.716552 2.166310 3.012484 1.109298 3.428635 3.289090 2.156035 3.592885 4.358223 3.982283 5.654075 5.341754 6.035614 4.954431 1.779366 0.000000 6.019427 3.173670 2.693684 3.058232 2.157707 3.428801 1.108413 4.238793 3.567833 2.157372 4.281869 5.574757 5.591035 6.621031 6.619594 7.460776 4.515482 3.241658 0.000000 6.537929 2.621075 3.446979 3.489255 2.149722 4.300861 1.109360 4.392777 4.248220 2.173031 3.984271 5.818954 5.144698 6.659035 6.369753 7.986709 5.314956 4.519302 1.785873 0.000000 4.402909 4.437740 2.163724 2.790525 3.318563 2.178376 3.559169 3.840898 1.118372 2.725960 4.716358 4.592534 5.977537 5.857540 6.439220 5.648407 2.532213 3.078814 4.167190 4.407181 0.000000 4.723641 5.515532 2.095803 3.497751 4.209668 2.164774 4.246719 4.686288 1.107106 3.410694 5.777350 5.282822 7.093302 6.673113 7.451243 5.856391 2.417627 2.496555 4.419223 5.269488 1.794636 0.000000 7.169445 4.557036 2.097316 4.272566 3.484812 4.271108 2.166679 5.578059 3.418704 1.106947 5.703365 6.880983 7.025304 8.001892 8.055207 8.605264 5.286243 4.448540 2.497336 2.417575 3.662090 4.141369 0.000000 6.054978 3.736180 2.165626 3.371194 2.775266 3.577856 2.179017 4.493219 2.732571 1.118683 4.662404 5.712831 5.929332 6.774166 6.857218 7.450858 4.420524 4.187995 3.078652 2.530747 2.459814 3.662126 1.796486 0.000000 5.668210 1.017775 5.080937 3.260885 2.156709 4.676987 2.802783 3.259696 5.236579 4.077553 2.151841 4.535825 2.903655 4.925168 4.263242 6.967939 5.390265 5.072094 3.429557 2.460968 5.192285 6.323441 4.707566 4.046243 0.000000 6.438253 5.490957 1.026249 4.178573 4.133309 3.387337 3.372679 5.595364 2.090989 2.083715 6.257322 6.608634 7.655788 7.930698 8.376036 7.747743 4.182469 3.501302 3.481560 4.174992 2.640642 2.260332 2.264289 2.643553 6.007373 0.000000 5.384483 2.890813 7.301612 4.533376 4.225405 6.014856 5.417047 3.507677 6.957903 6.572623 2.198488 3.975761 1.095124 3.467903 2.184202 6.238750 6.271280 6.515094 5.973595 5.293145 6.757407 7.949579 7.381232 6.362593 2.858649 8.285786 0.000000 2.767909 5.264135 7.854464 4.815821 5.715641 5.537850 7.216741 3.453685 6.778957 7.915748 3.887980 2.182742 3.445964 1.093791 2.174429 2.554216 4.991409 6.068470 7.632911 7.735596 6.602778 7.318757 8.993244 7.734069 6.013032 8.765879 4.350807 0.000000 4.663281 4.689229 8.478981 5.364771 5.692298 6.573410 7.129990 3.943048 7.727329 8.106949 3.406773 3.445472 2.168678 2.176618 1.095701 4.931131 6.401993 7.110780 7.632156 7.301436 7.486433 8.525540 9.076983 7.861656 5.059932 9.459693 2.515922 2.478378 0.000000 2.131839 6.286872 7.656289 5.024913 6.253696 5.126521 7.620965 4.099978 6.440389 8.139733 5.111298 2.771071 5.196083 2.854230 4.209372 1.107712 4.307996 5.406360 7.811568 8.397471 6.514074 6.656892 9.214968 8.157805 7.203229 8.466669 6.220342 2.347312 4.706412 0.000000 2.133333 6.311333 7.513557 5.042648 6.275613 5.146276 7.650679 4.117839 6.167529 7.935611 5.133583 2.783715 5.216811 2.865699 4.225213 1.107726 4.237420 5.751328 8.068902 8.386274 5.941202 6.389855 9.039981 7.718837 7.224986 8.258450 6.242688 2.348927 4.719808 1.808220 0.000000 2.048270 6.723329 7.021409 4.979327 6.354255 4.606739 7.567384 4.456564 5.651675 7.745353 5.743873 3.333943 6.157347 3.949509 5.371761 1.100450 3.569423 4.964701 7.788183 8.466956 5.692516 5.618204 8.808675 7.729431 7.716214 7.679654 7.242474 3.648079 6.029533 1.805353 1.805554 0.000000 0.8906077 0.3891645 0.2780599 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7623 LenP2D= 25542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.85D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.487766188601 -688.564936231021 -0.077170042420 -688.737219336529 -0.172283105508 -688.749304469374 -0.012085132845 -688.764049372911 -0.014744903537 -688.765648936719 -0.001599563808 -688.765728921258 -0.000079984539 -688.765742728726 -0.000013807468 -688.765865232456 -0.000122503730 -688.765865338443 -0.000000105987 -688.765865704066 -0.000000365623 -688.765865858624 -0.000000154558 -688.765865875500 -0.000000016876 -688.765865876193 -0.000000000694 -688.765865876177 0.000000000016 -688.765865876217 -0.000000000040 -688.765865876 16 6.864762517792e+02 -3.818389699315e+03 1.336261895881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.45785008e-01 -7.21625577e-01 -2.81944765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 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 1 1 -0.011529112 0.024016086 0.026824402 0.004391265 -0.030733047 -0.001593893 -0.002578230 -0.000691015 -0.003345225 -0.003520044 0.014449189 0.000507054 -0.012827322 0.009178271 -0.002097807 0.000521918 0.001590520 0.004547124 0.003680715 -0.001291736 0.002983723 -0.001583132 0.027013455 0.000622100 -0.002236421 0.014134444 -0.009214973 -0.014238081 -0.003533352 -0.008725240 0.016924383 -0.023143969 0.001506380 0.012004284 -0.018689162 -0.002061825 0.001043628 -0.008441059 -0.000514168 0.002209908 0.014332057 0.000885523 0.005799820 -0.019229879 0.000479624 0.001844504 0.009371119 -0.012926441 0.007023805 0.002697572 0.002683899 -0.007598146 0.003563957 -0.005228578 -0.005829028 0.004029815 -0.004581298 -0.000978557 -0.007277389 0.000948358 0.009021105 -0.004582955 0.010218294 -0.002894363 0.007088838 0.000278875 -0.007146338 -0.002551152 -0.001039497 0.008566721 -0.006510808 0.010052546 -0.001513005 -0.006179777 -0.000128006 -0.009811003 0.004065465 -0.000965365 0.001179166 -0.007439561 -0.000391070 0.002360652 0.005813263 0.001130859 0.005326111 -0.002589484 0.000840292 -0.004565379 -0.002759746 -0.008473983 0.008130590 -0.000906240 -0.006518412 -0.001180416 0.005206278 0.003296728 0.030733047 0.009061469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -688.786794922446 -688.786801742828 -0.000006820383 -688.786801715326 0.000000027502 -688.786801797818 -0.000000082492 -688.786801806501 -0.000000008683 -688.786801809110 -0.000000002609 -688.786801809250 -0.000000000140 -688.786801809262 -0.000000000012 -688.786801809 8 6.853312662712e+02 -3.771770068702e+03 1.313802180742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378982. IVT= 131894 IEndB= 131894 NGot= 4160749568 MDV= 3988965019 LenX= 3988965019 LenY= 3988927714 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.780497 -14.028219 -13.971156 -9.948805 -9.941954 -9.924257 -9.921003 -9.917875 -9.907000 -9.899349 -9.890595 -9.888971 -9.888948 -9.884956 -9.882097 -9.873681 -0.954106 -0.884029 -0.811947 -0.750887 -0.712012 -0.694608 -0.666934 -0.656868 -0.631046 -0.602519 -0.576206 -0.546206 -0.524957 -0.506399 -0.483143 -0.474817 -0.450597 -0.423616 -0.416036 -0.410027 -0.402723 -0.402473 -0.392632 -0.389459 -0.368078 -0.361193 -0.354564 -0.329282 -0.328771 -0.324181 -0.313128 -0.307378 -0.303684 -0.297247 -0.294565 -0.280119 -0.260435 -0.255417 -0.205686 -0.185347 -0.161877 -0.150607 -0.023253 0.004379 0.039072 0.048743 0.065399 0.068530 0.097368 0.103346 0.116203 0.121702 0.127416 0.132487 0.138077 0.142205 0.145958 0.151886 0.161583 0.165647 0.175605 0.176515 0.182210 0.193478 0.196689 0.200487 0.203292 0.206064 0.219044 0.222821 0.236012 0.238868 0.242893 0.251325 0.269118 0.274723 0.284167 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|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 1.13232 0.85937 0.94303 0.90551 1.13553 0.98294 1.31161 0.34179 0.19194 0.48146 1.15913 0.83112 0.82385 0.74622 0.97578 0.98982 1.15548 0.15675 0.18264 0.47511 1.15934 0.83108 0.83094 0.74710 0.92541 0.89835 1.22362 0.11060 0.06122 0.49574 1.17428 0.81389 0.73945 0.43403 0.88196 0.89869 0.83478 -0.14011 -0.05670 0.21939 1.17436 0.81398 0.75326 0.35728 0.86676 0.86268 0.83570 -0.09465 -0.01370 0.22216 1.17423 0.81415 0.72103 0.65812 0.89739 0.89132 0.89807 0.08165 0.19450 0.15678 1.17425 0.81416 0.72382 0.63684 0.86749 0.90174 0.91358 0.10325 0.15243 0.18307 1.17424 0.81380 0.74309 0.48396 0.91273 0.89447 0.83582 -0.06328 -0.03539 0.24828 1.17437 0.81424 0.73267 0.63294 0.83614 0.87376 0.90545 0.10621 0.15211 0.20409 1.17436 0.81426 0.73282 0.63089 0.92073 0.80133 0.89524 0.19135 0.05706 0.20031 1.17432 0.81392 0.75881 0.31004 0.86543 0.89717 0.83272 -0.05444 -0.05053 0.20628 1.17444 0.81378 0.76956 0.36153 0.95811 0.75245 0.82054 -0.03519 -0.02131 0.20581 1.17430 0.81419 0.74182 0.52702 0.89896 0.92826 0.81425 0.05338 0.17904 0.27152 1.17428 0.81413 0.74091 0.53781 0.90585 0.91385 0.82558 0.12565 0.07343 0.30593 1.17440 0.81416 0.75114 0.53514 0.92929 0.90226 0.77298 0.08347 -0.00669 0.25611 1.17435 0.81431 0.74784 0.68289 0.81682 0.85336 0.96383 0.12577 0.16428 0.19031 0.50962 0.24614 0.50964 0.27593 0.50743 0.25236 0.51288 0.30530 0.51159 0.29611 0.51723 0.28062 0.51699 0.27721 0.51126 0.29470 0.49497 0.21036 0.50882 0.23117 0.51537 0.25728 0.51628 0.25557 0.51670 0.26851 0.51162 0.26783 0.51178 0.26898 0.51370 0.24821 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 O N N 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 H H -0.285502 -0.495894 -0.283414 0.200339 0.222156 -0.487232 -0.470630 -0.007729 -0.431983 -0.418357 0.246283 0.200288 -0.402733 -0.417423 -0.212248 -0.533765 0.244239 0.214426 0.240204 0.181812 0.192305 0.202152 0.205802 0.194039 0.294677 0.260011 0.227357 0.228150 0.214788 0.220548 0.219236 0.238097 0.00000 -2.54594283e-01 -2.39895828e-01 3.93959426e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6471 -0.6098 1.0013 1.3391 -80.7837 -76.8929 -100.0041 7.3657 -4.4961 -0.4527 5.1099 9.0006 -14.1105 7.3657 -4.4961 -0.4527 27.1418 -17.6767 26.4883 21.1952 18.1863 25.7803 5.0688 2.7453 8.1357 -7.6820 -3140.6056 -1323.7331 -211.1465 -69.1407 24.3919 -38.9157 11.9710 126.1901 28.6512 -726.2490 -653.7607 -311.2834 14.0890 29.3070 -19.4474 0 -688.7868018 8.548E-9 5.497E-5 3.7990824,6.6917335,-10.490816,5.4762152,-3.3427348,-0.3365822 C01 [X(C13H16N2O1)] -0.2545943 -0.2398958 0.3939594 @ 0.000041343 -0.000170538 0.000036852 -0.000018061 0.000090667 0.000067145 0.000022388 -0.000028615 -0.000052254 0.000004042 0.000022861 -0.000014844 0.000042529 -0.000099147 -0.000004265 0.000035671 0.000080466 -0.000046091 0.000013635 -0.000070578 -0.000017424 -0.000071325 -0.000160564 -0.000000763 -0.000027812 0.000021919 0.000048522 -0.000047492 0.000048326 0.000057067 -0.000110334 0.000080056 0.000015824 0.000080720 0.000205868 0.000009321 0.000131343 0.000010885 -0.000015477 -0.000019355 0.000149610 -0.000010868 -0.000096891 -0.000138024 0.000007790 0.000012334 0.000032952 -0.000132908 0.000013260 -0.000027853 0.000002456 -0.000020794 -0.000025560 0.000005222 -0.000006202 0.000029758 0.000001962 0.000008599 0.000004371 -0.000006699 0.000001533 -0.000001944 -0.000001457 -0.000001141 -0.000011037 -0.000016761 0.000003635 0.000004842 -0.000012336 0.000005246 0.000009325 -0.000004626 -0.000011731 -0.000009469 -0.000056855 -0.000005195 0.000007579 0.000035542 0.000004769 0.000005009 0.000012167 -0.000008218 -0.000017808 0.000001329 0.000011299 -0.000009747 -0.000000754 -0.000006233 0.000007774 0.000026764 0.000008020 -0.000037771 0.000054269 0.000010419 -0.000003611 0.000012150 200.1518999999999 AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000027563 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.1518999999999 0 1 AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22238.inp" -scrdir="/scratch/" chk=000027563-Freq.chk nprocshared=8 mem=21GB #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 000027563 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 16 14 14 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 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 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 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 (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 0.000067 0.030605 0.007462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.857047e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.8498575884 192 448 192 58 58 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 32 32 32 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.677631 0.000000 5.621043 4.510864 0.000000 3.078846 2.285403 3.181340 0.000000 4.397996 1.408638 3.132932 1.400789 0.000000 3.143791 3.750022 2.538163 1.514561 2.590464 0.000000 5.713645 2.538961 2.518727 2.636071 1.506949 3.247280 0.000000 2.408518 2.274048 4.612703 1.453863 2.289894 2.668025 3.775088 0.000000 4.385014 4.452985 1.484165 2.576712 3.150127 1.547457 3.241861 3.853736 0.000000 6.080460 3.741797 1.477466 3.213938 2.560558 3.263694 1.550146 4.524142 2.519635 0.000000 3.718697 1.396547 5.255248 2.338889 2.297537 3.816878 3.724270 1.439338 4.809483 4.761661 0.000000 1.410205 3.608485 5.682806 2.658180 3.705145 3.393267 5.169467 1.427355 4.662454 5.798585 2.450858 0.000000 4.289488 2.546588 6.660563 3.698691 3.682448 5.121309 5.046218 2.514028 6.156650 6.115556 1.414575 2.880638 0.000000 2.491474 4.170899 6.986330 3.876896 4.671384 4.783602 6.177433 2.456337 6.019533 6.940977 2.794636 1.411425 2.471570 0.000000 3.782393 3.754307 7.393598 4.270490 4.653875 5.485427 6.118210 2.847671 6.643760 7.065887 2.404780 2.464960 1.405880 1.426108 0.000000 1.462797 6.009134 6.987713 4.540117 5.842547 4.511361 7.175481 3.743345 5.678216 7.515640 4.905508 2.454757 5.167885 2.875364 4.301350 0.000000 2.352911 4.402610 3.459770 2.137238 3.449442 1.103206 4.297502 2.769832 2.170512 4.262504 4.133904 3.006039 5.275216 4.409641 5.355740 3.590827 0.000000 3.671913 4.200951 2.716552 2.166311 3.012484 1.109298 3.428635 3.289090 2.156035 3.592885 4.358223 3.982283 5.654076 5.341754 6.035614 4.954431 1.779366 0.000000 6.019427 3.173670 2.693684 3.058232 2.157708 3.428801 1.108413 4.238792 3.567833 2.157372 4.281869 5.574756 5.591035 6.621030 6.619594 7.460775 4.515482 3.241658 0.000000 6.537928 2.621075 3.446979 3.489255 2.149723 4.300860 1.109360 4.392776 4.248220 2.173031 3.984271 5.818954 5.144698 6.659035 6.369753 7.986709 5.314956 4.519303 1.785873 0.000000 4.402909 4.437739 2.163724 2.790525 3.318563 2.178376 3.559169 3.840898 1.118373 2.725960 4.716357 4.592534 5.977536 5.857539 6.439220 5.648407 2.532214 3.078815 4.167190 4.407180 0.000000 4.723640 5.515532 2.095803 3.497750 4.209668 2.164774 4.246719 4.686288 1.107107 3.410694 5.777350 5.282822 7.093302 6.673113 7.451243 5.856391 2.417627 2.496555 4.419223 5.269488 1.794636 0.000000 7.169445 4.557036 2.097316 4.272566 3.484812 4.271107 2.166678 5.578059 3.418704 1.106947 5.703365 6.880982 7.025304 8.001891 8.055206 8.605264 5.286243 4.448540 2.497336 2.417575 3.662090 4.141369 0.000000 6.054978 3.736181 2.165626 3.371194 2.775266 3.577855 2.179017 4.493219 2.732571 1.118683 4.662404 5.712831 5.929332 6.774166 6.857219 7.450858 4.420524 4.187995 3.078652 2.530747 2.459814 3.662126 1.796485 0.000000 5.668211 1.017775 5.080937 3.260886 2.156709 4.676987 2.802783 3.259696 5.236579 4.077553 2.151842 4.535826 2.903656 4.925169 4.263243 6.967940 5.390265 5.072095 3.429557 2.460968 5.192285 6.323442 4.707565 4.046243 0.000000 6.438253 5.490957 1.026248 4.178572 4.133309 3.387337 3.372679 5.595364 2.090989 2.083714 6.257322 6.608634 7.655788 7.930698 8.376036 7.747743 4.182469 3.501302 3.481560 4.174992 2.640643 2.260333 2.264289 2.643553 6.007373 0.000000 5.384483 2.890812 7.301611 4.533375 4.225404 6.014856 5.417046 3.507676 6.957902 6.572623 2.198487 3.975761 1.095124 3.467903 2.184202 6.238750 6.271279 6.515094 5.973595 5.293145 6.757406 7.949578 7.381231 6.362593 2.858649 8.285785 0.000000 2.767909 5.264134 7.854463 4.815820 5.715640 5.537850 7.216740 3.453685 6.778956 7.915748 3.887979 2.182743 3.445963 1.093791 2.174429 2.554216 4.991408 6.068470 7.632911 7.735596 6.602778 7.318756 8.993243 7.734070 6.013032 8.765879 4.350807 0.000000 4.663281 4.689229 8.478981 5.364771 5.692297 6.573409 7.129989 3.943047 7.727329 8.106948 3.406772 3.445472 2.168678 2.176618 1.095701 4.931131 6.401992 7.110780 7.632156 7.301436 7.486432 8.525540 9.076982 7.861656 5.059933 9.459692 2.515922 2.478378 0.000000 2.131839 6.286872 7.656289 5.024912 6.253696 5.126521 7.620965 4.099978 6.440389 8.139733 5.111298 2.771072 5.196082 2.854230 4.209372 1.107713 4.307995 5.406360 7.811568 8.397471 6.514074 6.656891 9.214967 8.157805 7.203229 8.466669 6.220341 2.347312 4.706411 0.000000 2.133333 6.311333 7.513557 5.042648 6.275613 5.146277 7.650679 4.117839 6.167529 7.935611 5.133582 2.783715 5.216810 2.865698 4.225213 1.107726 4.237420 5.751329 8.068901 8.386274 5.941202 6.389855 9.039981 7.718837 7.224986 8.258450 6.242687 2.348926 4.719807 1.808220 0.000000 2.048271 6.723329 7.021408 4.979327 6.354254 4.606739 7.567384 4.456564 5.651675 7.745352 5.743873 3.333943 6.157347 3.949509 5.371762 1.100450 3.569423 4.964701 7.788183 8.466956 5.692516 5.618204 8.808675 7.729431 7.716215 7.679654 7.242475 3.648080 6.029534 1.805354 1.805555 0.000000 C13H16N2O 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 0 200.1518999999999 AuxInfo=1/0/N:16,15,13,14,6,7,9,10,4,5,11,12,8,3,2,1/CRV:2.3,3.3,4.3,9.3,10.3,11.3,12.3,13.3/rA:32ONNC3C3CCC3CCC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s5;s4;s3s6;s3s7;s2s8;s1s8;s11;s12;s13s14;s1;s6;s6;s7;s7;s9;s9;s10;s10;s2;s3;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8906078 0.3891645 0.2780600 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= 8256 NPrTT= 42000 LenC2= 7623 LenP2D= 25542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 4.85D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -688.530360352471 -688.596581890828 -0.066221538357 -688.757232689936 -0.160650799108 -688.770913714051 -0.013681024114 -688.785061806502 -0.014148092451 -688.786799277107 -0.001737470605 -688.786886187435 -0.000086910328 -688.786901748606 -0.000015561171 -688.786903272406 -0.000001523800 -688.786875933454 0.000027338952 -688.786876244325 -0.000000310871 -688.786876205419 0.000000038906 -688.786876356120 -0.000000150701 -688.786876361714 -0.000000005594 -688.786876362029 -0.000000000315 -688.786876362074 -0.000000000045 -688.786876362061 0.000000000012 -688.786876362 17 6.853308801312e+02 -3.771769382248e+03 1.313801768166e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379302. IVT= 132214 IEndB= 132214 NGot= 2818572288 MDV= 2646787419 LenX= 2646787419 LenY= 2646750114 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 2818571772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256513. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.85D-15 1.01D-09 XBig12= 4.26D+02 1.07D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.85D-15 1.01D-09 XBig12= 1.23D+02 1.92D+00. 96 vectors produced by pass 2 Test12= 7.85D-15 1.01D-09 XBig12= 5.70D-01 6.03D-02. 96 vectors produced by pass 3 Test12= 7.85D-15 1.01D-09 XBig12= 2.17D-04 1.08D-03. 58 vectors produced by pass 4 Test12= 7.85D-15 1.01D-09 XBig12= 1.57D-08 1.19D-05. 7 vectors produced by pass 5 Test12= 7.85D-15 1.01D-09 XBig12= 1.22D-12 7.15D-08. 2 vectors produced by pass 6 Test12= 7.85D-15 1.01D-09 XBig12= 1.05D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 451 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.733 2.285 173.937 6.915 -2.944 87.978 380.674 15.824 337.768 23.521 -10.854 144.740 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1474.700S 2017-04-30T03:14:48.000+02:00 -18.78052 -14.02823 -13.97116 -9.94881 -9.94196 -9.92425 -9.92102 -9.91787 -9.90700 -9.89935 -9.89060 -9.88898 -9.88895 -9.88496 -9.88213 -9.87369 -0.95411 -0.88404 -0.81195 -0.75089 -0.71202 -0.69461 -0.66694 -0.65687 -0.63105 -0.60252 -0.57621 -0.54621 -0.52496 -0.50640 -0.48314 -0.47482 -0.45060 -0.42362 -0.41604 -0.41003 -0.40272 -0.40248 -0.39263 -0.38946 -0.36808 -0.36120 -0.35457 -0.32928 -0.32877 -0.32419 -0.31313 -0.30738 -0.30369 -0.29725 -0.29456 -0.28012 -0.26044 -0.25542 -0.20569 -0.18535 -0.16188 -0.15061 -0.02326 0.00437 0.03907 0.04872 0.06539 0.06852 0.09736 0.10334 0.11620 0.12169 0.12741 0.13248 0.13807 0.14219 0.14596 0.15188 0.16157 0.16564 0.17559 0.17651 0.18220 0.19347 0.19667 0.20049 0.20327 0.20606 0.21904 0.22282 0.23602 0.23886 0.24288 0.25131 0.26910 0.27471 0.28418 0.29129 0.29594 0.29803 0.30480 0.31465 0.31685 0.33059 0.34322 0.35100 0.35712 0.36592 0.36923 0.37459 0.38152 0.38431 0.39856 0.40284 0.40677 0.41030 0.42328 0.42747 0.43334 0.43831 0.44461 0.46466 0.48363 0.49423 0.51288 0.52543 0.53537 0.56148 0.57220 0.58214 0.59333 0.60291 0.60895 0.61349 0.63231 0.64156 0.64889 0.67202 0.70823 0.74537 0.77069 0.80739 0.81121 0.82011 0.82888 0.84381 0.86495 0.88622 0.90705 0.93038 0.94003 0.96132 0.97086 0.97366 1.00019 1.01589 1.04679 1.05277 1.06304 1.07210 1.09082 1.09395 1.10379 1.12356 1.12948 1.14122 1.16707 1.18120 1.20605 1.22136 1.27516 1.30185 1.33868 1.35756 1.37756 1.43770 1.45152 1.46125 1.50514 1.81273 22.32745 22.51454 22.52644 22.56526 22.58820 22.59898 22.61219 22.67556 22.68046 22.70378 22.71852 22.78672 22.83720 31.50375 31.52888 41.57438 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 O N N 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 H H -0.285449 -0.495940 -0.283331 0.200186 0.222008 -0.486988 -0.470501 -0.007780 -0.432160 -0.418387 0.246380 0.200132 -0.402741 -0.417310 -0.212245 -0.533869 0.244293 0.214443 0.240182 0.181788 0.192355 0.202178 0.205785 0.194059 0.294683 0.259995 0.227358 0.228133 0.214788 0.220573 0.219260 0.238125 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 O N N C C C C C C C C C C C C C -0.285449 -0.201258 -0.023336 0.200186 0.222008 -0.028253 -0.048531 -0.007780 -0.037628 -0.018544 0.246380 0.200132 -0.175383 -0.189177 0.002543 0.144089 0.00000 -3.11109428e-01 -2.15290946e-01 3.66539684e-01 2.15733149e+02 2.28456938e+00 1.73937259e+02 6.91487439e+00 -2.94359584e+00 8.79777188e+01 -0.0008 -0.0007 -0.0004 1.5386 7.0171 10.2173 56.3573 68.1157 115.4687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3544 68.1086 115.4355 138.7225 142.6866 204.3719 217.2960 244.5267 258.0629 284.5719 316.6694 346.3600 355.7393 384.5065 392.7183 446.1944 497.8708 510.7196 537.7490 546.7244 573.2001 600.4499 602.7778 614.2341 654.5682 706.5537 728.3838 734.7875 778.9416 810.9754 839.0741 853.2710 908.0653 931.2586 934.0990 942.2664 959.9627 1032.7264 1056.3809 1064.7290 1068.0019 1082.6314 1113.2046 1138.8377 1152.7056 1159.7357 1181.3406 1186.2202 1203.9131 1221.6003 1234.7450 1268.7460 1282.9401 1306.8937 1314.3934 1324.7665 1350.9805 1355.7474 1385.8194 1411.0954 1425.5356 1437.4523 1445.6883 1453.4626 1457.1373 1458.7955 1462.3994 1465.1644 1467.5437 1474.6904 1496.3551 1574.1831 1594.0583 1624.6680 2867.6418 2873.6415 2956.6179 2964.8821 2972.6627 3020.7565 3022.2568 3024.3679 3043.0692 3071.4220 3117.2819 3128.4934 3148.8554 3167.7863 3470.1200 3603.0250 3.6864 2.9824 3.6436 3.7161 3.1826 2.3828 2.0488 2.1923 3.4641 2.4857 2.9578 3.1843 3.6344 2.3077 3.5684 2.0568 2.8073 1.1906 3.2579 3.5353 3.8046 4.2327 3.6768 1.9926 4.4753 2.9906 2.7108 2.1185 4.1385 3.1086 1.4180 2.4235 2.6270 1.3006 2.3873 6.5367 2.6816 2.1729 1.7813 2.7047 1.9581 3.4570 1.2596 3.1541 1.3247 2.6957 1.5445 1.3595 1.2457 1.5665 1.4905 1.4815 1.7610 1.6038 1.3574 1.3821 1.7561 1.8539 1.3647 3.1116 2.8283 1.2019 1.2635 1.1367 1.1107 1.2530 1.1085 1.0524 4.6930 1.1021 2.6991 7.4058 6.3737 7.5480 1.0708 1.0689 1.0327 1.0594 1.0671 1.0905 1.1009 1.0908 1.1037 1.0922 1.0994 1.0858 1.0933 1.0959 1.0755 1.0803 0.0069 0.0082 0.0286 0.0421 0.0382 0.0586 0.0570 0.0772 0.1359 0.1186 0.1748 0.2251 0.2710 0.2010 0.3243 0.2413 0.4100 0.1830 0.5551 0.6226 0.7365 0.8991 0.7871 0.4429 1.1298 0.8796 0.8474 0.6739 1.4795 1.2046 0.5882 1.0396 1.2763 0.6646 1.2273 3.4194 1.4560 1.3654 1.1712 1.8065 1.3159 2.3873 0.9197 2.4102 1.0371 2.1362 1.2700 1.1271 1.0637 1.3774 1.3389 1.4051 1.7078 1.6139 1.3816 1.4291 1.8884 2.0077 1.5441 3.6504 3.3863 1.4632 1.5559 1.4148 1.3894 1.5711 1.3967 1.3311 5.9550 1.4121 3.5607 10.8126 9.5422 11.7385 5.1879 5.2006 5.3190 5.4867 5.5560 5.8627 5.9246 5.8783 6.0217 6.0707 6.2946 6.2611 6.3872 6.4796 7.6306 8.2629 1.0575 3.5606 6.4583 0.8169 2.9913 1.0765 0.6482 0.8706 3.2437 1.2259 1.1303 4.8315 2.8068 1.8647 2.2252 65.1762 21.6941 82.3870 3.7734 0.9005 2.0550 2.4633 7.4513 55.4753 6.1090 15.9617 25.5092 47.3285 28.8250 1.6496 0.0164 2.0442 2.6902 1.9365 7.8710 18.8658 18.9428 1.6650 5.6213 19.9206 15.1369 89.3598 0.1312 10.6084 0.6896 2.6117 1.6940 24.8044 26.8633 41.6058 72.5234 11.6212 1.6389 25.6785 9.0258 12.9305 15.2652 31.4847 6.3995 15.5538 34.9795 0.4647 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