Gaussian 09 GINC-KIMIK2022 CBGUSER 000246969 EM64L-G09RevD.01 29-Jan-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 190.14049999999992 0 1 AuxInfo=1/0/N:13,9,8,6,7,15,12,11,14,10,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:30NN2N2N2NCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3;s2s10;s1s2;s9;s4s5s11;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20411.inp" -scrdir="/scratch/" chk=000246969.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 000246969 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 15 7 10 12 11 12 10 15 14 15 14 29 30 7 8 16 17 18 19 9 20 21 13 22 23 11 14 24 25 26 27 28 1.4748 1.3954 1.4316 1.4023 1.3398 1.3766 1.3565 1.3785 1.3744 1.3701 1.008 1.0073 1.5367 1.5329 1.1072 1.11 1.1189 1.1132 1.5355 1.1072 1.1082 1.5265 1.1083 1.1078 1.4417 1.4294 1.0806 1.0962 1.0959 1.0963 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 11 10 14 14 14 29 7 7 7 8 8 16 1 1 1 6 6 18 6 6 6 9 9 20 8 8 8 13 13 22 1 1 3 2 2 10 1 1 2 9 9 9 25 25 26 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 10 12 12 12 15 15 29 30 30 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 3 11 11 10 14 14 2 24 24 25 26 27 26 27 27 5 11 11 4 28 28 126.5002 127.0725 106.2879 105.6757 113.4869 118.6549 120.2786 120.7754 118.9338 110.7047 110.4174 109.6451 110.2695 110.0804 105.603 111.0148 108.4394 108.8475 110.2447 111.0338 107.142 111.2351 110.2804 110.0422 109.6911 109.5883 105.8616 111.5971 109.8589 109.9804 109.6922 109.7342 105.8144 130.001 105.6357 124.356 110.1598 133.0024 116.8376 112.2304 121.6926 126.0732 111.1249 111.764 111.6853 107.3427 107.2774 107.4042 118.6205 119.017 122.3624 127.6475 116.9467 115.4058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 12 12 12 7 7 12 12 7 7 10 10 12 12 11 11 15 15 10 10 15 15 14 14 29 29 30 30 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 3 3 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 12 12 10 10 15 15 14 14 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 6 18 19 6 18 19 3 11 3 11 2 24 2 24 10 14 1 24 1 11 4 28 5 11 3 28 4 11 4 11 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 25 26 27 25 26 27 25 26 27 2 14 2 14 4 5 4 5 98.2819 -22.9722 -139.2106 -76.8269 161.919 45.6806 4.0717 -176.8942 -179.9925 -0.9585 176.9547 -3.7198 1.0494 -179.6251 0.0123 179.8334 -0.6482 -179.938 178.9599 0.0867 0.0144 179.9791 179.9022 0.0158 -0.0657 179.9691 179.3996 -0.7181 0.6844 -179.4333 178.4455 -61.3669 57.2139 56.0421 176.2297 -65.1895 -59.9099 60.2777 178.8585 179.9209 -58.143 58.2781 -57.5895 64.3466 -179.2323 58.5327 -179.5311 -63.11 179.9404 -58.1685 57.9119 57.6627 179.5538 -64.3659 -58.1527 63.7383 179.8187 179.8637 -60.2458 60.1092 57.8765 177.767 -61.878 -57.966 61.9245 -177.7205 0.6193 -179.234 179.723 -0.1303 -179.7396 0.3786 0.0722 -179.8097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6405 LenP2D= 21255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.56D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00151 0.00269 0.00299 0.00307 0.00681 0.01646 0.01696 0.01771 0.01880 0.01943 0.02079 0.02109 0.03195 0.03495 0.03514 0.03566 0.04089 0.04475 0.04661 0.04704 0.04794 0.04990 0.05247 0.05494 0.05495 0.05544 0.08082 0.08134 0.08384 0.09023 0.10577 0.11362 0.12086 0.12220 0.12465 0.14068 0.15234 0.15977 0.15983 0.16097 0.16246 0.17249 0.19055 0.20986 0.21687 0.22076 0.23430 0.24240 0.24784 0.25163 0.26064 0.26558 0.28603 0.29244 0.29640 0.31376 0.31924 0.32285 0.32450 0.32697 0.32800 0.32817 0.32899 0.33178 0.33442 0.33565 0.34028 0.34108 0.34416 0.35682 0.35906 0.38686 0.39599 0.41781 0.44083 0.46067 0.46439 0.47758 0.48607 0.49712 0.50594 0.51403 0.54331 RFO step: Lambda=-6.25787770D-08. 1 2 3 0.00166251 0.00000122 0.00000000 0.00000055 0.00000014 0.00000014 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 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 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 2.78672 2.64366 2.65127 2.66023 2.54679 2.58146 2.58310 2.59927 2.58891 2.58813 1.92288 1.92313 2.92060 2.91889 2.09412 2.09095 2.08834 2.08962 2.92234 2.09861 2.09727 2.91723 2.09488 2.09557 2.68852 2.69508 2.05681 2.08869 2.09085 2.09053 2.06781 2.19053 2.23734 1.85410 1.81053 1.94715 2.06645 2.09193 2.07684 2.11441 1.95268 1.90932 1.89472 1.91820 1.91600 1.87096 1.96696 1.87846 1.88468 1.91326 1.93109 1.88694 1.96684 1.91693 1.90985 1.90491 1.90426 1.85782 1.96897 1.90299 1.90603 1.91315 1.91345 1.85577 2.23747 1.83855 2.20714 1.93996 2.31173 2.03149 1.98161 2.12459 2.17696 1.94505 1.93854 1.93674 1.88106 1.88099 1.87871 2.07500 2.07537 2.13281 2.23877 2.02750 2.01691 1.36806 -0.74356 -2.77679 -1.71336 2.45821 0.42498 0.05058 -3.09909 -3.14026 -0.00675 3.09722 -0.05102 0.00664 3.14158 -0.00119 3.13831 -0.00336 -3.13808 3.13202 0.00011 0.00157 -3.14108 -3.14038 0.00091 -0.00214 3.14050 3.13937 -0.00192 0.00150 -3.13978 -3.12773 -1.03609 1.04340 1.02564 3.11727 -1.08642 -1.01066 1.08097 -3.12272 3.13032 -1.02505 1.00837 -1.02814 1.09968 3.13310 1.02560 -3.12978 -1.09635 -3.13675 -1.00691 1.01405 1.01185 -3.14150 -1.12054 -1.01164 1.11820 3.13916 3.14030 -1.04522 1.04393 1.01619 3.11386 -1.08018 -1.01467 1.08300 -3.11104 0.00511 -3.13476 3.13881 -0.00106 -3.13893 0.00236 0.00048 -3.14141 -0.00001 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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 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00015 -0.00003 -0.00007 -0.00009 -0.00009 0.00007 0.00005 0.00004 -0.00002 0.00011 0.00009 -0.00015 -0.00011 0.00005 0.00000 -0.00004 -0.00002 -0.00001 0.00007 0.00003 -0.00004 0.00002 0.00004 -0.00001 0.00000 0.00004 0.00003 0.00012 0.00010 -0.00004 0.00009 -0.00010 0.00003 0.00003 -0.00009 -0.00004 -0.00002 -0.00007 0.00009 -0.00010 0.00008 0.00008 -0.00004 -0.00002 0.00001 -0.00009 -0.00015 0.00013 0.00005 0.00000 0.00007 -0.00009 -0.00001 0.00000 0.00000 0.00005 0.00006 -0.00009 0.00001 -0.00005 0.00003 0.00005 0.00005 -0.00008 0.00000 0.00008 -0.00002 0.00001 0.00001 -0.00003 -0.00005 0.00008 -0.00012 -0.00003 0.00000 0.00008 0.00007 0.00000 0.00002 -0.00003 0.00001 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-0.00005 0.00008 -0.00008 -0.00002 -0.00012 -0.00007 -0.00002 -0.00008 -0.00006 0.00002 0.00003 0.00004 -0.00002 0.00010 0.00006 -0.00013 -0.00008 0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00005 0.00005 -0.00002 0.00018 -0.00012 -0.00001 -0.00005 -0.00013 -0.00008 -0.00011 -0.00005 0.00017 -0.00010 0.00012 0.00006 -0.00004 -0.00002 -0.00001 -0.00012 -0.00009 0.00014 0.00003 0.00002 0.00001 -0.00013 0.00003 0.00002 0.00006 -0.00001 0.00004 -0.00008 -0.00002 0.00002 0.00002 0.00002 0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00006 0.00006 0.00004 0.00000 -0.00004 -0.00009 -0.00002 -0.00002 0.00007 0.00006 0.00001 0.00004 -0.00005 0.00001 0.00014 -0.00011 -0.00003 0.00269 0.00278 0.00274 0.00137 0.00146 0.00142 -0.00115 -0.00121 -0.00007 -0.00014 0.00132 0.00114 0.00020 0.00002 0.00007 -0.00006 -0.00016 0.00002 -0.00006 0.00001 -0.00022 0.00045 -0.00006 -0.00016 0.00030 -0.00037 -0.00003 0.00006 -0.00003 0.00007 -0.00032 -0.00049 -0.00044 -0.00029 -0.00046 -0.00040 -0.00037 -0.00054 -0.00049 -0.00014 -0.00012 -0.00005 -0.00008 -0.00007 0.00000 -0.00013 -0.00011 -0.00004 -0.00002 -0.00006 -0.00001 -0.00001 -0.00005 0.00000 -0.00009 -0.00012 -0.00008 -0.00035 -0.00034 -0.00035 -0.00029 -0.00028 -0.00029 -0.00036 -0.00035 -0.00036 0.00004 0.00015 -0.00002 0.00009 0.00012 0.00003 -0.00001 -0.00011 2.78670 2.64354 2.65120 2.66021 2.54671 2.58140 2.58311 2.59929 2.58895 2.58812 1.92299 1.92319 2.92048 2.91882 2.09415 2.09094 2.08836 2.08963 2.92233 2.09864 2.09729 2.91722 2.09488 2.09559 2.68847 2.69508 2.05682 2.08869 2.09091 2.09058 2.06779 2.19071 2.23722 1.85410 1.81048 1.94702 2.06637 2.09182 2.07679 2.11457 1.95258 1.90944 1.89478 1.91816 1.91598 1.87095 1.96684 1.87836 1.88482 1.91329 1.93111 1.88696 1.96671 1.91695 1.90987 1.90498 1.90426 1.85786 1.96889 1.90297 1.90606 1.91317 1.91347 1.85581 2.23741 1.83856 2.20719 1.93996 2.31167 2.03156 1.98166 2.12459 2.17692 1.94495 1.93852 1.93673 1.88113 1.88105 1.87872 2.07504 2.07532 2.13283 2.23891 2.02740 2.01688 1.37075 -0.74078 -2.77405 -1.71198 2.45967 0.42640 0.04943 -3.10030 -3.14034 -0.00688 3.09854 -0.04988 0.00683 -3.14158 -0.00112 3.13825 -0.00352 -3.13806 3.13196 0.00013 0.00135 -3.14062 -3.14045 0.00076 -0.00184 3.14013 3.13933 -0.00186 0.00148 -3.13971 -3.12805 -1.03658 1.04296 1.02535 3.11682 -1.08683 -1.01104 1.08043 -3.12321 3.13018 -1.02518 1.00832 -1.02822 1.09960 3.13310 1.02547 -3.12989 -1.09639 -3.13677 -1.00697 1.01403 1.01184 -3.14155 -1.12055 -1.01173 1.11807 3.13908 3.13995 -1.04556 1.04358 1.01590 3.11358 -1.08047 -1.01503 1.08265 -3.11140 0.00516 -3.13461 3.13879 -0.00097 -3.13881 0.00238 0.00047 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.005525 0.001663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.130691e-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 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 15 7 10 12 11 12 10 15 14 15 14 29 30 7 8 16 17 18 19 9 20 21 13 22 23 11 14 24 25 26 27 28 1.4747 1.399 1.403 1.4077 1.3477 1.3661 1.3669 1.3755 1.37 1.3696 1.0175 1.0177 1.5455 1.5446 1.1082 1.1065 1.1051 1.1058 1.5464 1.1105 1.1098 1.5437 1.1086 1.1089 1.4227 1.4262 1.0884 1.1053 1.1064 1.1063 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 11 10 14 14 14 29 7 7 7 8 8 16 1 1 1 6 6 18 6 6 6 9 9 20 8 8 8 13 13 22 1 1 3 2 2 10 1 1 2 9 9 9 25 25 26 4 4 5 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 10 12 12 12 15 15 29 30 30 8 16 17 16 17 17 6 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 3 11 11 10 14 14 2 24 24 25 26 27 26 27 27 5 11 11 4 28 28 125.5081 128.1904 106.2324 103.7355 111.5634 118.3988 119.8589 118.9942 121.1466 111.8805 109.3962 108.5595 109.9048 109.7787 107.198 112.6985 107.6276 107.9841 109.6218 110.6434 108.1139 112.6917 109.8317 109.4264 109.1434 109.1062 106.4451 112.8136 109.0335 109.2077 109.6153 109.6327 106.328 128.1974 105.3411 126.4597 111.1513 132.4526 116.3961 113.5381 121.7302 124.7305 111.4429 111.07 110.9673 107.7769 107.7728 107.6419 118.8889 118.9099 122.2012 128.272 116.1673 115.5606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 10 10 10 12 12 12 7 7 12 12 7 7 10 10 12 12 11 11 15 15 10 10 15 15 14 14 29 29 30 30 8 8 8 16 16 16 17 17 17 7 7 7 16 16 16 17 17 17 6 6 6 20 20 20 21 21 21 8 8 8 22 22 22 23 23 23 1 1 3 3 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 12 12 10 10 15 15 14 14 15 15 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 6 18 19 6 18 19 3 11 3 11 2 24 2 24 10 14 1 24 1 11 4 28 5 11 3 28 4 11 4 11 1 18 19 1 18 19 1 18 19 9 20 21 9 20 21 9 20 21 13 22 23 13 22 23 13 22 23 25 26 27 25 26 27 25 26 27 2 14 2 14 4 5 4 78.3841 -42.6029 -159.0984 -98.168 140.845 24.3495 2.898 -177.5649 -179.9239 -0.3867 177.4575 -2.9232 0.3802 -180.0005 -0.0683 179.8119 -0.1926 -179.7986 179.4516 0.0065 0.0897 -179.9704 -179.9306 0.0524 -0.1225 179.9374 179.8724 -0.1101 0.0862 -179.8963 -179.2055 -59.3634 59.7824 58.7646 178.6067 -62.2474 -57.9068 61.9352 -178.9189 179.3541 -58.7311 57.7756 -58.908 63.0068 179.5135 58.7623 -179.3229 -62.8162 -179.7224 -57.692 58.1005 57.9746 -179.9949 -64.2024 -57.9625 64.0679 179.8604 179.9257 -59.8866 59.8127 58.2234 178.4111 -61.8896 -58.1365 62.0512 -178.2495 0.2929 -179.6084 179.8407 -0.0606 -179.8474 0.135 0.0278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.14049999999992 AuxInfo=1/0/N:13,9,8,6,7,15,12,11,14,10,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:30NN2N2N2NCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3;s2s10;s1s2;s9;s4s5s11;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301275 0.000000 2.512276 3.649148 0.000000 4.122046 3.782516 2.450832 0.000000 4.713072 3.121983 4.236295 2.363713 0.000000 2.482325 4.414639 3.971374 6.015166 6.849198 0.000000 1.474774 3.719162 3.161198 5.270118 6.149548 1.536726 0.000000 3.833663 5.880331 5.104296 7.340198 8.336304 1.532861 2.525239 0.000000 5.014176 6.837700 6.187930 8.294883 9.228176 2.532257 3.893392 1.535475 0.000000 1.395382 2.332054 1.376583 2.750126 3.726715 3.454785 2.563240 4.806040 5.910763 0.000000 2.260521 1.402313 2.492672 2.419735 2.452957 4.486065 3.701583 5.947660 6.950504 1.441690 0.000000 1.431573 1.339828 3.618014 4.541983 4.373743 3.310755 2.601881 4.696661 5.721623 2.262077 2.185619 0.000000 6.329690 8.258169 7.414050 9.636771 10.680607 3.892029 5.057718 2.532479 1.526522 7.244505 8.361906 7.085462 0.000000 3.595344 2.596876 2.867225 1.378543 1.370138 5.712223 4.963644 7.154885 8.106679 2.445867 1.429377 3.599583 9.520230 0.000000 3.642660 4.109572 1.356479 1.374418 3.613804 5.238703 4.488592 6.411607 7.408582 2.285477 2.731321 4.475752 8.656661 2.367813 0.000000 2.718029 4.169300 4.608981 6.363514 6.826693 1.107220 2.185090 2.179806 2.765385 3.819348 4.546531 3.046587 4.188157 5.841341 5.793188 0.000000 2.737270 4.517111 3.580053 5.538720 6.544908 1.110023 2.177299 2.179495 2.771095 3.292640 4.337358 3.662114 4.191681 5.384736 4.730531 1.766136 0.000000 2.114445 4.394627 2.789789 5.142507 6.410209 2.191697 1.118934 2.792104 4.212902 2.694658 4.050765 3.461460 5.211998 5.119795 4.136921 3.112830 2.526532 0.000000 2.115418 4.074919 4.059541 6.067666 6.746892 2.197462 1.113233 2.768337 4.202354 3.355095 4.317672 2.830025 5.187942 5.645376 5.359255 2.577934 3.110983 1.795989 0.000000 4.122757 6.109051 5.709684 7.936087 8.786748 2.179902 2.760485 1.107163 2.174657 5.273394 6.349820 4.823316 2.760667 7.645237 7.053990 2.552314 3.100061 3.133163 2.538251 0.000000 4.135854 6.349235 4.916881 7.289261 8.566276 2.177611 2.758285 1.108162 2.174081 4.904730 6.199659 5.232784 2.763347 7.299663 6.209964 3.098003 2.539733 2.559410 3.085880 1.767626 0.000000 5.148682 6.907864 5.949762 7.961891 9.009685 2.764746 4.190368 2.177643 1.108275 5.822168 6.860027 5.934688 2.167651 7.884534 7.064226 3.087232 2.539707 4.399950 4.746284 3.093151 2.535305 0.000000 5.136292 6.684103 6.618397 8.555007 9.215414 2.764383 4.191722 2.178815 1.107761 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9.331515 10.632857 3.952658 5.134031 2.574073 1.543733 7.150799 8.361828 7.363516 0.000000 3.576118 2.593447 2.874097 1.375473 1.369581 5.584567 4.934585 7.049230 7.955947 2.421191 1.426177 3.579738 9.401798 0.000000 3.618297 4.102090 1.366915 1.369994 3.606897 4.889769 4.440629 6.098461 6.930496 2.259893 2.716856 4.436865 8.239208 2.358232 0.000000 2.762577 4.383256 4.226505 6.080614 6.769950 1.108159 2.180413 2.186174 2.815764 3.668947 4.516168 3.352566 4.255042 5.711675 5.407012 0.000000 2.742186 4.661604 3.024966 5.140705 6.412544 1.106482 2.168301 2.183299 2.811973 3.056738 4.239766 3.870488 4.248602 5.171382 4.190333 1.782528 0.000000 2.093544 4.341666 2.872675 5.186377 6.392668 2.181049 1.105104 2.797985 4.235330 2.741291 4.032787 3.360271 5.256148 5.123415 4.215860 3.093727 2.510754 0.000000 2.098654 4.021016 4.114170 6.112253 6.738523 2.194629 1.105781 2.817340 4.261766 3.398617 4.307685 2.722169 5.284492 5.656953 5.422720 2.541966 3.094245 1.789935 0.000000 4.176092 6.233085 5.521529 7.805992 8.774342 2.187010 2.798142 1.110537 2.179709 5.237391 6.355471 4.971724 2.799671 7.598881 6.865603 2.544154 3.101839 3.138388 2.599787 0.000000 4.155716 6.423401 4.661124 7.091641 8.493222 2.181248 2.783904 1.109826 2.178699 4.821473 6.154184 5.326817 2.798711 7.193791 5.949364 3.100151 2.533674 2.563729 3.138034 1.778437 0.000000 5.200572 7.129243 5.398569 7.504995 8.887281 2.793172 4.226374 2.176818 1.108563 5.626898 6.797230 6.225855 2.181976 7.669200 6.454759 3.132816 2.575978 4.414433 4.786148 3.091989 2.528889 0.000000 5.218936 6.960208 6.156738 8.182971 9.156737 2.799278 4.238359 2.179350 1.108928 5.988045 6.981050 5.927491 2.182473 8.050744 7.307339 2.585867 3.136067 4.773302 4.455632 2.533518 3.092935 1.774780 0.000000 2.181567 2.161561 4.574833 5.598299 5.269270 3.758254 2.897058 4.943715 6.077842 3.278448 3.227374 1.088415 7.342284 4.616120 5.507023 3.422833 4.364528 3.786720 2.616995 4.808184 5.510729 6.467144 5.883412 0.000000 7.279401 9.256936 7.795744 9.995163 11.304459 4.769876 6.074750 3.537315 2.202797 7.942612 9.114825 8.189288 1.105290 10.098602 8.920211 4.942764 4.936161 6.243407 6.274231 3.815956 3.814365 2.529725 2.529627 8.176804 0.000000 6.642253 8.674040 7.589168 9.902791 11.055337 4.280253 5.297182 2.842251 2.198956 7.544348 8.710534 7.465106 1.106431 9.854089 8.854018 4.480612 4.816110 5.486117 5.214135 2.614389 3.163381 3.108825 2.549720 7.288935 1.786785 0.000000 6.626862 8.809888 6.983080 9.345275 10.830200 4.275202 5.287082 2.840024 2.197527 7.258058 8.561664 7.704668 1.106261 9.541433 8.158706 4.817712 4.467911 5.174821 5.500960 3.162188 2.611264 2.546597 3.108224 7.769896 1.786602 1.786032 0.000000 4.546294 5.195585 2.094048 2.089944 4.452359 5.483983 5.161838 6.529855 7.257926 3.256320 3.810656 5.478016 8.473399 3.325469 1.094239 6.103829 4.671440 4.778165 6.184935 7.381133 6.244577 6.664547 7.738538 6.532746 9.105823 9.175378 8.282482 0.000000 4.792214 2.820054 4.851163 3.287817 1.017545 6.962877 6.263944 8.483095 9.385134 4.055606 2.656060 4.159883 10.870634 2.073358 4.427066 6.828240 6.734145 6.661866 6.742018 8.872117 8.791047 9.213828 9.292088 4.928389 11.553464 11.210211 11.143449 5.351136 0.000000 5.590303 4.122775 4.798247 2.546831 1.017675 7.593617 6.984591 9.078074 9.906047 4.485757 3.358061 5.351648 11.378080 2.064609 3.909040 7.628128 7.132072 7.175718 7.657941 9.634539 9.238536 9.554426 9.937895 6.281841 12.019011 11.858876 11.535708 4.562715 1.772646 0.000000 1.4217371 0.2501736 0.2246433 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= 173 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7260 NPrTT= 36945 LenC2= 6429 LenP2D= 21328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.47D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 173 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -662.703457042700 -662.735959452560 -0.032502409860 -662.908627134897 -0.172667682337 -662.914128890618 -0.005501755721 -662.959039286514 -0.044910395896 -662.962176945473 -0.003137658959 -662.962559769463 -0.000382823990 -662.962606538193 -0.000046768730 -662.962611408734 -0.000004870542 -662.962726671971 -0.000115263237 -662.962726639847 0.000000032124 -662.962726840487 -0.000000200640 -662.962726898106 -0.000000057620 -662.962726901744 -0.000000003638 -662.962726902060 -0.000000000316 -662.962726902098 -0.000000000038 -662.962726902096 0.000000000003 -662.962726902 17 6.598229347275e+02 -3.425652877623e+03 1.161187325396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.63922949e-01 8.39333370e-01 1.15183597e-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 7 7 7 7 7 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 0.004932328 0.008725712 0.001013882 0.006355656 0.006896888 0.004326314 -0.014288793 0.007987197 -0.002670345 0.000000315 0.000706967 0.000200414 -0.005209290 0.000777037 -0.001840891 0.000869695 -0.002461522 -0.000775725 0.003236742 -0.002467472 -0.004118720 0.000472854 -0.000655065 0.003551793 -0.000318323 -0.000520304 0.000820750 0.018160558 -0.004446446 0.003299000 -0.012723583 -0.005139902 -0.005148438 -0.000342105 -0.024005847 -0.007219854 -0.005473360 -0.001302417 0.003461849 -0.001299189 -0.003838845 -0.001068921 0.007193429 0.000769041 0.002671963 -0.000371482 0.001917818 -0.001412959 0.000011223 0.000219397 -0.002704116 0.002413108 0.006843880 0.005705750 0.001194459 -0.002195028 0.003372806 -0.000543586 0.002166039 -0.000227792 0.000409896 -0.001272115 0.000306718 0.000859609 -0.000555777 -0.000677992 0.000533728 0.001289409 -0.000384524 -0.002556095 0.004451817 -0.000037350 -0.004572775 -0.000768824 0.004520616 -0.001472653 0.005481644 -0.003815798 0.000665254 -0.005431134 -0.003534394 -0.001316138 0.006180006 0.001055256 -0.002671624 0.009044160 0.001434042 0.005850143 -0.008396314 -0.000103335 0.024005847 0.005180597 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -662.965869363414 -662.966189562548 -0.000320199133 -662.966187402945 0.000002159602 -662.966191214475 -0.000003811530 -662.966208022901 -0.000016808425 -662.966207705856 0.000000317045 -662.966208242359 -0.000000536503 -662.966208277939 -0.000000035581 -662.966208305691 -0.000000027751 -662.966208306166 -0.000000000476 -662.966208306188 -0.000000000022 -662.966208306220 -0.000000000032 -662.966208306 12 6.598129356396e+02 -3.431560133855e+03 1.164154314561e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772945. IVT= 117970 IEndB= 117970 NGot= 939524096 MDV= 806715932 LenX= 806715932 LenY= 806683091 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.065947 -14.021793 -14.003285 -13.998407 -13.992457 -9.991736 -9.970590 -9.969107 -9.956948 -9.950657 -9.933708 -9.902482 -9.898499 -9.895035 -9.883984 -0.954456 -0.899184 -0.858226 -0.825770 -0.788709 -0.732275 -0.700327 -0.687559 -0.632383 -0.606177 -0.589243 -0.562515 -0.539111 -0.522957 -0.511302 -0.486421 -0.462024 -0.455942 -0.432035 -0.422804 -0.407667 -0.399873 -0.391423 -0.381310 -0.377109 -0.370779 -0.349091 -0.342844 -0.324902 -0.316624 -0.302273 -0.297530 -0.290992 -0.283350 -0.256442 -0.248414 -0.234745 -0.229022 -0.198824 -0.194925 -0.058640 -0.034158 -0.005780 0.063272 0.074642 0.078799 0.086000 0.098395 0.103547 0.104956 0.112461 0.119860 0.127843 0.136792 0.140144 0.145578 0.160545 0.165852 0.168229 0.174650 0.175846 0.184116 0.187213 0.201079 0.213049 0.221100 0.225306 0.230306 0.236289 0.241888 0.248661 0.256243 0.267229 0.269677 0.278107 0.282146 0.289136 0.294506 0.299100 0.303127 0.319117 0.325372 0.333676 0.337914 0.346434 0.350652 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2.813638 2.860376 2.954944 3.016254 2.491363 2.822299 3.014491 2.678729 2.623982 2.572931 2.834398 2.585904 2.623978 2.615744 2.724950 2.711467 2.618573 2.784486 2.884018 2.848747 3.498597 3.636176 3.719712 4.048074 3.338835 3.985329 57.407892 57.404282 57.411050 57.399079 57.405912 57.405405 57.399674 57.382913 57.372318 57.394463 80.071681 80.072471 80.070233 80.070369 80.068843 6.598129356396D+02 PT6597.900S 2018-01-29T03:19:31.000+01:00 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 N N N N N 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 -0.160246 -0.081018 -0.032451 -0.068113 -0.607547 -0.379010 -0.399499 -0.341183 -0.360338 0.127603 -0.097606 -0.225219 -0.705796 0.162571 -0.364352 0.212162 0.229014 0.252016 0.217248 0.190816 0.200833 0.204436 0.198460 0.269471 0.221827 0.213171 0.216011 0.237273 0.339363 0.330103 0.00000 -9.99174 -9.97059 -9.96911 -9.95695 -9.95066 -9.93371 -9.90248 -9.89850 -9.89503 -9.88398 -0.95446 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.06595 -14.02179 -14.00329 -13.99841 -13.99246 -9.99174 -9.97059 -9.96911 -9.95695 -9.95066 -9.93371 -9.90248 -9.89850 -9.89503 -9.88398 -0.95446 -0.89918 -0.85823 -0.82577 -0.78871 -0.73227 -0.70033 -0.68756 -0.63238 -0.60618 -0.58924 -0.56252 -0.53911 -0.52296 -0.51130 -0.48642 -0.46202 -0.45594 -0.43203 -0.42280 -0.40767 -0.39987 -0.39142 -0.38131 -0.37711 -0.37078 -0.34909 -0.34284 -0.32490 -0.31662 -0.30227 -0.29753 -0.29099 -0.28335 -0.25644 -0.24841 -0.23474 -0.22902 -0.19882 -0.19492 -0.05864 -0.03416 -0.00578 0.06327 0.07464 0.07880 0.08600 0.09840 0.10355 0.10496 0.11246 0.11986 0.12784 0.13679 0.14014 0.14558 0.16055 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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 1 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|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 1.15922 0.83098 0.83201 0.70057 0.99464 0.97965 1.10737 0.11964 0.04376 0.38163 1.15983 0.83026 0.88766 0.77685 0.99472 1.00721 0.89818 0.09685 0.15238 0.28467 1.15975 0.83032 0.88605 0.74057 1.06972 0.94664 0.91326 0.19587 -0.00681 0.30137 1.15972 0.83040 0.88359 0.72692 1.05454 0.97514 0.90943 0.17906 0.04957 0.29591 1.15905 0.83135 0.82066 0.73839 0.98637 0.99971 1.16987 0.22167 0.19121 0.49341 1.17429 0.81422 0.72576 0.61670 0.86456 0.92754 0.86918 0.05960 0.20070 0.11658 1.17431 0.81423 0.73426 0.65556 0.75714 0.96517 0.91506 0.04676 0.18322 0.13901 1.17431 0.81426 0.72424 0.61573 0.85784 0.91246 0.88256 0.05096 0.17407 0.13058 1.17431 0.81429 0.72453 0.60980 0.85874 0.91480 0.87654 0.05353 0.19039 0.14243 1.17428 0.81407 0.76696 0.27137 0.87195 0.88279 0.84159 0.06936 -0.03114 0.20399 1.17420 0.81401 0.75207 0.37815 0.91720 0.85003 0.87737 0.04239 0.06494 0.23161 1.17441 0.81421 0.77847 0.43347 0.86492 0.88208 0.82217 0.12816 0.12190 0.21214 1.17426 0.81437 0.72494 0.68516 0.87231 0.91567 0.91227 0.14677 0.22735 0.22036 1.17442 0.81408 0.77823 0.24617 0.87247 0.89402 0.78146 0.07755 0.03029 0.16403 1.17447 0.81424 0.78192 0.47301 0.82913 0.96154 0.76325 0.20732 0.15118 0.21491 0.51285 0.28445 0.51115 0.25067 0.50983 0.24588 0.51364 0.27713 0.51341 0.30096 0.51274 0.29123 0.51372 0.28248 0.51410 0.28836 0.51260 0.22303 0.51108 0.27006 0.51090 0.27991 0.51075 0.27688 0.51590 0.24279 0.48717 0.17013 0.48712 0.18179 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 N N N N N 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 -0.149471 -0.088620 -0.036756 -0.064293 -0.611690 -0.369130 -0.384701 -0.337004 -0.359345 0.134771 -0.101981 -0.231920 -0.693458 0.167273 -0.370972 0.202700 0.238184 0.244289 0.209231 0.185629 0.196037 0.203797 0.197542 0.264373 0.218859 0.209189 0.212367 0.241303 0.342700 0.331096 0.00000 -7.12153768e-01 8.19416674e-01 -1.00750754e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8101 2.0827 -0.0256 2.7595 -76.7018 -92.2946 -90.4480 0.6526 4.6816 -1.2480 9.7797 -5.8131 -3.9665 0.6526 4.6816 -1.2480 130.5666 -3.3769 -5.4552 -2.5557 22.1365 26.0820 15.8791 0.6213 -5.9667 7.3294 -4930.5385 -824.1934 -287.6392 70.0636 131.6847 -80.9464 22.9470 -12.4265 30.8757 -1090.6250 -934.5300 -196.3264 30.3091 -2.7530 -10.7271 0 -662.9662083 6.464E-9 1.837E-5 7.2709366,-4.3219201,-2.9490166,0.4851972,3.4806334,-0.9278555 C01 [X(C10H15N5)] -0.7121538 0.8194167 -0.0100751 @ 0.000015694 -0.000042894 0.000041630 -0.000012834 0.000000851 -0.000027755 -0.000033939 0.000022726 -0.000021081 0.000032268 -0.000013153 -0.000017985 -0.000015721 -0.000016425 -0.000008092 0.000021846 -0.000003921 -0.000005117 -0.000025350 0.000018206 -0.000023024 0.000011260 0.000006065 -0.000000727 0.000012703 -0.000006124 0.000007155 0.000015636 0.000016981 0.000002999 -0.000036880 -0.000005643 -0.000013747 0.000020167 -0.000052813 0.000039448 0.000009042 -0.000000147 0.000005927 0.000014144 0.000011206 0.000004709 -0.000022457 0.000023106 0.000046806 -0.000006592 0.000006568 0.000013473 -0.000004698 -0.000002115 -0.000005415 0.000001671 0.000001918 0.000000258 -0.000008062 -0.000000649 0.000001206 -0.000003045 0.000014102 -0.000004116 0.000002593 -0.000007611 -0.000006373 0.000004119 -0.000008890 -0.000000405 -0.000001396 0.000002873 0.000009271 -0.000010524 0.000008618 0.000006606 0.000008652 -0.000007590 0.000013365 -0.000007489 0.000021932 -0.000007015 0.000004052 -0.000017815 -0.000022449 0.000006097 0.000015093 -0.000030342 -0.000011241 0.000050513 0.000000570 0.000020282 -0.000034968 0.000000219 190.14049999999992 AuxInfo=1/0/N:13,9,8,6,7,15,12,11,14,10,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:30NN2N2N2NCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3;s2s10;s1s2;s9;s4s5s11;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000246969 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H15N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 190.14049999999992 0 1 AuxInfo=1/0/N:13,9,8,6,7,15,12,11,14,10,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:30NN2N2N2NCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3;s2s10;s1s2;s9;s4s5s11;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22095.inp" -scrdir="/scratch/" chk=000246969-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 000246969 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 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 2 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 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| 0.000201 0.000051 0.059646 0.022273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.920107e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.6266878148 180 420 180 55 55 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 30 30 30 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 0 190.14049999999992 AuxInfo=1/0/N:13,9,8,6,7,15,12,11,14,10,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:30NN2N2N2NCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3;s2s10;s1s2;s9;s4s5s11;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301070 0.000000 2.487306 3.651942 0.000000 4.101387 3.778820 2.462758 0.000000 4.691006 3.108535 4.242969 2.363869 0.000000 2.514404 4.556451 3.610672 5.760177 6.778005 0.000000 1.474671 3.724338 3.103335 5.231482 6.121886 1.545518 0.000000 3.878416 6.017686 4.796843 7.111874 8.279716 1.544613 2.560031 0.000000 5.086713 7.064011 5.748585 7.943834 9.156993 2.572983 3.945571 1.546437 0.000000 1.398965 2.334766 1.366050 2.724529 3.700906 3.315283 2.555039 4.710245 5.773578 0.000000 2.243729 1.407733 2.489987 2.413001 2.447753 4.440072 3.679844 5.920217 6.926505 1.422703 0.000000 1.402991 1.347704 3.578722 4.514475 4.356342 3.511466 2.588707 4.875037 6.012359 2.241159 2.167710 0.000000 6.420076 8.484173 7.043072 9.331515 10.632857 3.952657 5.134032 2.574073 1.543733 7.150799 8.361828 7.363515 0.000000 3.576118 2.593448 2.874096 1.375472 1.369581 5.584567 4.934585 7.049230 7.955947 2.421191 1.426177 3.579738 9.401798 0.000000 3.618296 4.102091 1.366915 1.369994 3.606897 4.889768 4.440629 6.098461 6.930496 2.259893 2.716857 4.436865 8.239208 2.358233 0.000000 2.762578 4.383257 4.226506 6.080614 6.769950 1.108160 2.180414 2.186175 2.815764 3.668947 4.516169 3.352566 4.255042 5.711675 5.407012 0.000000 2.742186 4.661605 3.024966 5.140704 6.412544 1.106481 2.168301 2.183299 2.811973 3.056738 4.239767 3.870488 4.248602 5.171382 4.190333 1.782529 0.000000 2.093544 4.341666 2.872674 5.186376 6.392667 2.181049 1.105104 2.797985 4.235330 2.741290 4.032787 3.360271 5.256148 5.123415 4.215859 3.093728 2.510754 0.000000 2.098654 4.021016 4.114170 6.112253 6.738522 2.194630 1.105781 2.817340 4.261766 3.398617 4.307685 2.722169 5.284492 5.656953 5.422719 2.541966 3.094244 1.789935 0.000000 4.176092 6.233085 5.521529 7.805992 8.774341 2.187010 2.798142 1.110537 2.179709 5.237391 6.355471 4.971723 2.799672 7.598881 6.865602 2.544154 3.101839 3.138388 2.599786 0.000000 4.155717 6.423401 4.661124 7.091640 8.493221 2.181248 2.783904 1.109826 2.178699 4.821473 6.154184 5.326816 2.798712 7.193791 5.949363 3.100151 2.533674 2.563729 3.138033 1.778438 0.000000 5.200573 7.129243 5.398569 7.504994 8.887281 2.793171 4.226374 2.176818 1.108564 5.626898 6.797231 6.225855 2.181976 7.669200 6.454758 3.132816 2.575978 4.414433 4.786148 3.091990 2.528889 0.000000 5.218936 6.960208 6.156739 8.182970 9.156737 2.799277 4.238360 2.179350 1.108928 5.988045 6.981050 5.927491 2.182472 8.050744 7.307339 2.585867 3.136068 4.773303 4.455632 2.533519 3.092935 1.774780 0.000000 2.181566 2.161561 4.574832 5.598298 5.269270 3.758254 2.897057 4.943715 6.077842 3.278448 3.227374 1.088415 7.342283 4.616120 5.507022 3.422833 4.364527 3.786719 2.616995 4.808184 5.510728 6.467144 5.883412 0.000000 7.279401 9.256936 7.795744 9.995163 11.304459 4.769875 6.074750 3.537315 2.202797 7.942612 9.114825 8.189287 1.105289 10.098602 8.920210 4.942764 4.936161 6.243407 6.274231 3.815956 3.814365 2.529725 2.529627 8.176803 0.000000 6.642253 8.674040 7.589168 9.902790 11.055337 4.280252 5.297182 2.842250 2.198955 7.544348 8.710534 7.465106 1.106431 9.854088 8.854017 4.480612 4.816109 5.486117 5.214135 2.614389 3.163381 3.108825 2.549720 7.288935 1.786785 0.000000 6.626862 8.809889 6.983080 9.345274 10.830199 4.275201 5.287083 2.840023 2.197527 7.258058 8.561664 7.704667 1.106262 9.541432 8.158705 4.817712 4.467911 5.174821 5.500960 3.162188 2.611265 2.546597 3.108224 7.769895 1.786602 1.786033 0.000000 4.546294 5.195585 2.094048 2.089944 4.452359 5.483983 5.161838 6.529855 7.257926 3.256320 3.810656 5.478017 8.473399 3.325469 1.094240 6.103830 4.671440 4.778165 6.184935 7.381133 6.244577 6.664547 7.738538 6.532746 9.105823 9.175378 8.282481 0.000000 4.792213 2.820053 4.851162 3.287817 1.017545 6.962877 6.263943 8.483095 9.385134 4.055605 2.656060 4.159883 10.870634 2.073358 4.427066 6.828240 6.734145 6.661866 6.742017 8.872116 8.791047 9.213828 9.292088 4.928389 11.553464 11.210210 11.143449 5.351136 0.000000 5.590302 4.122775 4.798246 2.546832 1.017675 7.593617 6.984590 9.078074 9.906047 4.485757 3.358061 5.351648 11.378079 2.064609 3.909040 7.628127 7.132071 7.175717 7.657941 9.634538 9.238535 9.554425 9.937895 6.281841 12.019010 11.858876 11.535708 4.562716 1.772646 0.000000 C10H15N5 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 0 190.14049999999992 AuxInfo=1/0/N:13,9,8,6,7,15,12,11,14,10,5,4,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,13.2,14.2/rA:30NN2N2N2NCCCCC3C3C3CC3C3HHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s8;s1s3;s2s10;s1s2;s9;s4s5s11;s3s4;s6;s6;s7;s7;s8;s8;s9;s9;s12;s13;s13;s13;s15;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4217370 0.2501736 0.2246433 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= 7260 NPrTT= 36945 LenC2= 6429 LenP2D= 21328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.47D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -662.716512965923 -662.751434147153 -0.034921181230 -662.916692939927 -0.165258792774 -662.919525274938 -0.002832335011 -662.962819338001 -0.043294063063 -662.965882907503 -0.003063569503 -662.966254919131 -0.000372011628 -662.966296275430 -0.000041356299 -662.966300971866 -0.000004696435 -662.966233716251 0.000067255614 -662.966233757638 -0.000000041387 -662.966233894293 -0.000000136655 -662.966233969503 -0.000000075210 -662.966233973194 -0.000000003691 -662.966233973387 -0.000000000193 -662.966233973435 -0.000000000048 -662.966233973444 -0.000000000009 -662.966233973 17 6.598127805343e+02 -3.431559897129e+03 1.164154194806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773245. IVT= 118270 IEndB= 118270 NGot= 939524096 MDV= 806715632 LenX= 806715632 LenY= 806682791 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= 16290 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135663878. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.39D-15 1.08D-09 XBig12= 3.49D+02 1.36D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.39D-15 1.08D-09 XBig12= 1.94D+02 2.69D+00. 90 vectors produced by pass 2 Test12= 7.39D-15 1.08D-09 XBig12= 6.14D-01 9.10D-02. 90 vectors produced by pass 3 Test12= 7.39D-15 1.08D-09 XBig12= 3.41D-04 2.23D-03. 54 vectors produced by pass 4 Test12= 7.39D-15 1.08D-09 XBig12= 3.97D-08 1.82D-05. 9 vectors produced by pass 5 Test12= 7.39D-15 1.08D-09 XBig12= 3.52D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.08D-09 XBig12= 8.48D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 425 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 191.367 -7.812 145.283 -18.593 -5.267 89.824 328.603 -14.749 295.851 -58.045 -20.130 153.013 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1408.500S 2018-01-29T03:25:35.000+01:00 -14.06595 -14.02179 -14.00329 -13.99841 -13.99246 -9.99174 -9.97059 -9.96911 -9.95695 -9.95066 -9.93371 -9.90249 -9.89850 -9.89504 -9.88399 -0.95446 -0.89919 -0.85823 -0.82577 -0.78871 -0.73228 -0.70033 -0.68756 -0.63238 -0.60618 -0.58924 -0.56252 -0.53911 -0.52296 -0.51130 -0.48642 -0.46203 -0.45594 -0.43204 -0.42281 -0.40767 -0.39987 -0.39143 -0.38131 -0.37711 -0.37078 -0.34909 -0.34285 -0.32490 -0.31663 -0.30227 -0.29753 -0.29099 -0.28335 -0.25644 -0.24841 -0.23475 -0.22902 -0.19883 -0.19492 -0.05864 -0.03416 -0.00579 0.06327 0.07464 0.07880 0.08600 0.09839 0.10354 0.10496 0.11246 0.11986 0.12784 0.13679 0.14014 0.14557 0.16054 0.16584 0.16823 0.17464 0.17584 0.18411 0.18721 0.20107 0.21305 0.22109 0.22530 0.23030 0.23628 0.24188 0.24866 0.25622 0.26719 0.26967 0.27810 0.28212 0.28913 0.29450 0.29909 0.30313 0.31909 0.32535 0.33368 0.33792 0.34643 0.35066 0.35501 0.37679 0.38744 0.39904 0.41113 0.41824 0.42506 0.42955 0.43083 0.44861 0.45749 0.47056 0.48983 0.50605 0.50940 0.51997 0.53204 0.55813 0.56348 0.58901 0.59533 0.60984 0.62389 0.65695 0.66215 0.67877 0.68423 0.71693 0.74541 0.75053 0.80712 0.82629 0.83837 0.84022 0.84569 0.88238 0.89640 0.92021 0.94894 0.96968 0.98156 0.98951 1.00263 1.00685 1.03292 1.06351 1.07479 1.07962 1.09301 1.13228 1.14163 1.15285 1.15898 1.18746 1.19457 1.21322 1.25399 1.31412 1.32208 1.39945 1.44436 1.47498 1.48928 1.54604 22.35183 22.45273 22.48722 22.50174 22.55647 22.58373 22.61358 22.65489 22.66770 22.71132 31.45202 31.47844 31.52568 31.54802 31.56453 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 N N N N N 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 -0.149465 -0.088550 -0.036744 -0.064282 -0.611692 -0.369213 -0.384648 -0.337064 -0.359366 0.134795 -0.102023 -0.231992 -0.693485 0.167263 -0.370998 0.202727 0.238190 0.244270 0.209238 0.185658 0.196055 0.203815 0.197558 0.264403 0.218871 0.209201 0.212376 0.241298 0.342705 0.331099 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 N N N N N C C C C C C C C C C -0.149465 -0.088550 -0.036744 -0.064282 0.062113 0.071704 0.068860 0.044649 0.042007 0.134795 -0.102023 0.032411 -0.053037 0.167263 -0.129700 0.00000 6.94015754e-01 -8.30949571e-01 8.03876777e-02 1.91367310e+02 -7.81233890e+00 1.45282979e+02 -1.85933127e+01 -5.26668950e+00 8.98241065e+01 -1.9841 -0.0008 -0.0007 -0.0004 7.1040 10.1297 26.5764 38.7756 43.9542 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.2655 38.6689 43.8964 91.4928 118.4070 122.2763 165.2544 202.4587 210.7072 228.0910 257.5627 292.7528 316.8045 343.9033 453.4875 504.2468 509.1605 535.8986 543.3585 560.0309 582.9779 645.2638 670.4534 697.9008 730.2763 742.7674 758.3939 792.4192 821.7490 836.7751 856.2836 895.0345 927.1240 959.4927 962.4902 1008.2903 1022.4568 1052.5740 1077.6560 1090.8148 1118.2922 1171.5430 1190.3227 1220.8979 1227.5758 1252.5494 1260.6508 1289.7488 1291.4773 1298.4016 1314.4139 1316.7960 1343.2799 1353.8140 1362.3152 1370.3837 1378.1248 1390.3060 1431.9159 1453.5482 1466.1953 1469.4620 1476.1636 1478.0299 1481.8159 1488.6089 1544.2936 1578.4805 1630.9676 2955.2336 2971.4766 2973.7024 2983.9870 2998.4398 3008.0415 3026.1186 3046.7086 3070.0920 3074.0214 3077.2984 3162.6793 3227.0150 3541.7587 3697.4578 4.3016 2.0420 3.2738 2.3378 3.1627 2.1337 4.5389 5.0178 3.1509 1.1176 4.3794 3.7260 3.9907 3.4011 3.3419 1.2228 8.9916 4.0332 1.0598 3.8115 5.2432 4.8211 8.6508 5.8325 1.0715 5.0083 1.2166 3.4803 1.9469 1.5299 3.6916 1.8916 1.4308 2.4591 1.2310 3.6085 4.1562 3.1212 2.4106 1.9971 2.4592 2.6464 1.8326 1.7946 2.3745 1.2895 1.6656 1.2391 1.0593 7.0022 3.9573 1.4230 2.1618 1.5367 1.4637 1.6691 5.2494 1.2155 2.5014 1.7515 1.0699 1.1724 1.4181 1.0831 1.1756 1.1007 6.1358 1.9436 2.7190 1.0589 1.0581 1.0378 1.0626 1.0961 1.0597 1.1018 1.1024 1.1012 1.0993 1.1060 1.0920 1.0982 1.0442 1.1056 0.0017 0.0018 0.0037 0.0115 0.0261 0.0188 0.0730 0.1212 0.0824 0.0343 0.1712 0.1881 0.2360 0.2370 0.4049 0.1832 1.3734 0.6824 0.1844 0.7043 1.0499 1.1827 2.2911 1.6738 0.3367 1.6280 0.4123 1.2876 0.7746 0.6312 1.5948 0.8928 0.7246 1.3338 0.6719 2.1614 2.5600 2.0374 1.6495 1.4001 1.8120 2.1401 1.5298 1.5761 2.1082 1.1920 1.5596 1.2144 1.0410 6.9551 4.0282 1.4538 2.2982 1.6594 1.6005 1.8468 5.8741 1.3843 3.0218 2.1803 1.3552 1.4915 1.8207 1.3940 1.5209 1.4371 8.6214 2.8532 4.2614 5.4484 5.5044 5.4069 5.5744 5.8060 5.6493 5.9448 6.0291 6.1154 6.1202 6.1706 6.4352 6.7378 7.7171 8.9055 0.5752 0.2124 0.4208 0.3755 3.6352 0.8496 1.3540 2.5315 8.9123 0.0078 3.7322 2.3036 1.7049 1.2016 3.3445 276.7959 2.9456 2.4295 0.1299 1.6413 1.6555 45.8807 2.0270 6.4996 11.4608 14.3860 2.0895 20.8909 6.1447 5.6446 0.6015 3.4413 12.0519 9.7119 1.3895 7.0341 13.3741 3.4613 1.3388 16.5117 7.7040 6.4457 13.9005 26.6521 33.7704 7.8923 7.3414 0.1274 2.8802 56.4269 35.0221 12.9090 71.7808 0.6180 8.9159 9.4431 8.8144 12.8595 63.4327 8.8085 0.3300 9.3266 9.6011 14.4151 12.3216 27.0481 55.5203 35.0736 599.2904 15.7675 47.6728 32.3709 24.7290 4.8899 50.0255 14.4801 13.7367 57.5673 49.7320 53.9371 18.2026 0.2582 118.9388 48.2959 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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