Gaussian 09 GINC-KIMIK2028 CBGUSER 000210740 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1673999999998 0 1 AuxInfo=1/0/N:19,20,17,18,12,11,16,15,10,9,14,13,4,8,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,19.1,20.1/rA:38O1O1NN2NNN2N2C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3s4;s3;s1s5s9;s2s6s10;s7;s8;s15;s15;s16;s16;s11;s12;s12;s12;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16125.inp" -scrdir="/scratch/" chk=000210740.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 000210740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 14 14 14 14 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 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 12 12 12 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 9 11 12 10 11 7 13 25 8 14 26 15 16 10 13 14 21 22 23 24 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.2177 1.2224 1.3975 1.4027 1.4655 1.3942 1.3542 1.384 1.3944 1.0496 1.3797 1.404 1.0308 1.3069 1.3053 1.4102 1.5028 1.4903 1.0806 1.1024 1.1195 1.1056 1.4995 1.4965 1.4988 1.4991 1.0979 1.099 1.1033 1.0973 1.1074 1.0995 1.0987 1.0986 1.1039 1.0988 1.0998 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 11 10 7 7 13 8 8 14 5 6 3 3 10 4 4 9 3 3 4 3 3 3 22 22 23 1 1 5 2 2 6 7 7 17 8 8 19 15 15 15 27 27 28 15 15 15 30 30 31 16 16 16 33 33 34 16 16 16 36 36 37 3 3 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 12 11 13 25 25 14 26 26 15 16 10 13 13 9 14 14 4 21 21 22 23 24 23 24 24 5 9 9 6 10 10 17 18 18 19 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.7037 126.503 125.7931 106.5037 118.0349 120.4929 120.3715 118.0824 121.6857 119.7319 119.9441 120.9934 105.5499 121.0705 133.2685 109.9949 120.8392 129.1534 110.2444 124.1207 125.6349 111.2344 110.5431 110.9879 107.5994 109.0117 107.3213 126.1459 120.6627 113.1255 124.0745 122.4976 113.4193 115.767 127.4186 116.8105 115.8103 127.2222 116.9673 111.0737 110.7413 112.2345 108.1988 107.4249 106.9672 112.3829 112.8772 111.2602 106.1257 107.1466 106.6492 110.9869 111.0012 112.2041 108.2884 107.0592 107.0934 112.319 111.6052 111.8268 106.4758 106.4032 107.8786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 10 10 13 25 7 7 25 25 14 26 8 8 26 26 5 5 6 6 3 3 13 13 3 3 10 10 4 4 9 9 7 7 7 18 18 18 7 7 7 17 17 17 8 8 8 20 20 20 8 8 8 19 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 11 11 7 7 13 13 13 13 8 8 14 14 14 14 15 15 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 13 10 13 4 21 4 21 22 23 24 22 23 24 9 14 3 21 15 15 1 9 1 9 16 16 2 10 2 10 17 18 19 20 4 14 4 14 1 5 1 5 2 6 2 6 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 38 -0.3499 -176.9993 179.7864 3.137 0.5911 -179.3463 -179.544 0.5186 -147.7118 -28.2381 90.7285 32.4483 151.922 -89.1113 0.3502 -178.4829 -0.5751 179.3612 164.4751 -3.5761 5.5174 -177.4406 173.5837 -9.3743 -175.4121 -3.549 -1.6494 179.3962 -173.6768 7.3689 178.4137 -0.8325 -178.9108 0.9679 0.0061 178.714 176.0639 -5.2282 29.9988 -147.2244 -145.5662 37.2106 149.9324 -31.0946 -28.6534 150.3196 -124.2738 115.4731 -3.994 55.0554 -65.1977 175.3352 -155.3037 -35.3178 84.5403 25.4569 145.4428 -94.6991 -119.4049 120.1129 0.3273 60.7035 -59.7787 -179.5643 177.4452 -63.0614 57.8904 -2.6773 116.8161 -122.2322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10382 LenP2D= 32517. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.05D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00158 0.00339 0.00774 0.00782 0.00785 0.00988 0.01112 0.01142 0.01183 0.01348 0.01450 0.01571 0.01630 0.01710 0.01783 0.01836 0.01891 0.02965 0.03538 0.04200 0.04729 0.05083 0.06213 0.07006 0.07118 0.07179 0.07228 0.07288 0.07306 0.07338 0.07347 0.07514 0.07580 0.09189 0.14764 0.15558 0.15896 0.15992 0.15999 0.16000 0.16000 0.16002 0.16007 0.16014 0.16019 0.16031 0.16064 0.16085 0.16156 0.16278 0.16585 0.17299 0.21428 0.22719 0.23861 0.24462 0.24660 0.24789 0.24988 0.24996 0.25019 0.25054 0.25134 0.25332 0.26545 0.29570 0.31514 0.31703 0.32193 0.32373 0.32593 0.32682 0.32943 0.33021 0.33273 0.33325 0.33429 0.33545 0.33704 0.33745 0.33807 0.33812 0.33843 0.33908 0.33960 0.34186 0.34505 0.35701 0.35934 0.36494 0.39370 0.40273 0.42651 0.43486 0.44152 0.45142 0.46141 0.47550 0.49512 0.52151 0.55746 0.57993 0.65802 0.74532 0.79240 0.95051 1.78435 RFO step: Lambda=-8.09984009D-08. 1 2 3 0.00142077 0.00000200 0.00000000 0.00000123 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.40234 2.41221 2.66480 2.62119 2.79427 2.65756 2.53550 2.64823 2.61920 1.99773 2.63512 2.61420 1.95564 2.49482 2.49353 2.68528 2.84161 2.80684 2.05449 2.08507 2.07771 2.07732 2.85712 2.87178 2.85331 2.87763 2.09333 2.09344 2.08061 2.08155 2.09168 2.09143 2.09293 2.09293 2.08045 2.08063 2.09443 2.09458 1.88039 2.24723 2.15557 1.83965 2.05777 2.15489 2.07050 2.11179 2.16798 2.00341 2.04140 2.03716 1.82181 2.09194 2.36943 1.92754 2.05912 2.29652 1.95539 2.13611 2.19169 1.87894 1.92982 1.92902 1.92567 1.92616 1.87478 2.18637 2.09925 1.99757 2.17225 2.16481 1.94612 2.02214 2.19486 2.06619 2.03092 2.18165 2.07061 1.93314 1.93255 1.92375 1.86464 1.90445 1.90409 1.93142 1.95077 1.95150 1.89016 1.89082 1.84569 1.93451 1.93458 1.92287 1.86575 1.90248 1.90238 1.93197 1.94846 1.94844 1.87985 1.87940 1.87246 0.00077 -3.13836 -3.13996 0.00410 -0.00029 3.14132 3.14050 -0.00108 3.12051 -1.05795 1.01564 -0.02010 2.08463 -2.12496 0.00085 -3.13942 -0.00034 3.14123 -3.13889 0.01053 0.00467 -3.13599 3.13882 -0.00184 3.13941 -0.00695 -0.00190 3.13857 -3.13916 0.00132 -3.13904 0.00149 3.14099 -0.00065 -0.00101 3.13902 3.13753 -0.00563 0.00920 -3.13328 -3.12898 0.01173 3.13471 -0.00578 -0.00522 3.13748 -2.11005 2.10780 -0.00071 1.03253 -1.03280 -3.14132 3.13124 -1.04372 1.02167 -0.01145 2.09678 -2.12101 -2.10853 2.10578 -0.00134 1.03311 -1.03577 3.14030 -3.13628 -1.04230 1.05351 0.00527 2.09925 -2.08813 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00005 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00013 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00004 -0.00004 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00009 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00003 0.00003 -0.00006 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00003 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-0.00007 -0.00001 0.00013 0.00014 0.00016 0.00016 0.00016 0.00018 2.40237 2.41220 2.66484 2.62112 2.79428 2.65753 2.53551 2.64823 2.61918 1.99788 2.63519 2.61418 1.95562 2.49480 2.49351 2.68531 2.84156 2.80685 2.05449 2.08507 2.07774 2.07728 2.85715 2.87177 2.85332 2.87759 2.09334 2.09342 2.08062 2.08156 2.09163 2.09146 2.09292 2.09294 2.08047 2.08063 2.09443 2.09458 1.88042 2.24715 2.15561 1.83969 2.05775 2.15491 2.07049 2.11174 2.16800 2.00343 2.04156 2.03718 1.82178 2.09197 2.36943 1.92753 2.05912 2.29654 1.95536 2.13616 2.19167 1.87896 1.92971 1.92902 1.92560 1.92629 1.87480 2.18641 2.09924 1.99754 2.17223 2.16480 1.94616 2.02215 2.19497 2.06607 2.03090 2.18171 2.07057 1.93309 1.93256 1.92378 1.86469 1.90440 1.90409 1.93138 1.95098 1.95139 1.89006 1.89083 1.84573 1.93455 1.93455 1.92289 1.86577 1.90247 1.90234 1.93198 1.94843 1.94850 1.87986 1.87934 1.87246 0.00083 -3.13804 -3.14036 0.00395 -0.00030 3.14136 3.14092 -0.00061 3.12179 -1.05680 1.01676 -0.01935 2.08525 -2.12438 0.00093 -3.13945 -0.00038 3.14115 -3.13754 0.01276 0.00564 -3.13561 3.13897 -0.00229 3.13927 -0.00704 -0.00183 3.13867 -3.13912 0.00138 -3.13937 0.00155 3.14080 -0.00082 -0.00109 3.13906 3.13712 -0.00591 0.00881 -3.13311 -3.12901 0.01226 3.13465 -0.00586 -0.00542 3.13726 -2.10960 2.10822 -0.00033 1.03261 -1.03276 -3.14130 3.12908 -1.04590 1.01961 -0.01320 2.09501 -2.12267 -2.10854 2.10573 -0.00133 1.03308 -1.03584 3.14029 -3.13614 -1.04216 1.05367 0.00543 2.09941 -2.08794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000018 0.009795 0.001421 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224813e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 11 12 12 12 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 14 9 11 12 10 11 7 13 25 8 14 26 15 16 10 13 14 21 22 23 24 17 18 19 20 27 28 29 30 31 32 33 34 35 36 37 38 1.2713 1.2765 1.4101 1.3871 1.4787 1.4063 1.3417 1.4014 1.386 1.0572 1.3944 1.3834 1.0349 1.3202 1.3195 1.421 1.5037 1.4853 1.0872 1.1034 1.0995 1.0993 1.5119 1.5197 1.5099 1.5228 1.1077 1.1078 1.101 1.1015 1.1069 1.1067 1.1075 1.1075 1.1009 1.101 1.1083 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 9 9 11 10 7 7 13 8 8 14 5 6 3 3 10 4 4 9 3 3 4 3 3 3 22 22 23 1 1 5 2 2 6 7 7 17 8 8 19 15 15 15 27 27 28 15 15 15 30 30 31 16 16 16 33 33 34 16 16 16 36 36 37 3 3 3 4 5 5 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 12 12 11 13 25 25 14 26 26 15 16 10 13 13 9 14 14 4 21 21 22 23 24 23 24 24 5 9 9 6 10 10 17 18 18 19 20 20 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 107.7384 128.7567 123.5049 105.4041 117.9016 123.466 118.6309 120.9964 124.2159 114.7872 116.9636 116.7207 104.3823 119.8594 135.7582 110.4399 117.979 131.581 112.0354 122.3902 125.5745 107.6555 110.5704 110.5245 110.3326 110.3611 107.4169 125.2698 120.278 114.4522 124.461 124.0344 111.5045 115.8601 125.756 118.3838 116.3631 124.9995 118.6374 110.7607 110.7269 110.2226 106.8359 109.1168 109.0965 110.6625 111.771 111.8125 108.2982 108.3362 105.75 110.8391 110.8432 110.1726 106.8994 109.0038 108.9985 110.6935 111.6386 111.6373 107.7077 107.6819 107.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 12 12 9 9 12 12 9 9 9 11 11 11 11 11 10 10 13 25 7 7 25 25 14 26 8 8 26 26 5 5 6 6 3 3 13 13 3 3 10 10 4 4 9 9 7 7 7 18 18 18 7 7 7 17 17 17 8 8 8 20 20 20 8 8 8 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 8 8 9 9 9 9 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 9 9 9 9 11 11 11 11 12 12 12 12 12 12 10 10 11 11 7 7 13 13 13 13 8 8 14 14 14 14 15 15 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 10 13 10 13 4 21 4 21 22 23 24 22 23 24 9 14 3 21 15 15 1 9 1 9 16 16 2 10 2 10 17 18 19 20 4 14 4 14 1 5 1 5 2 6 2 6 27 28 29 27 28 29 30 31 32 30 31 32 33 34 35 33 34 35 36 37 38 36 37 0.0443 -179.8148 -179.9063 0.2347 -0.0165 179.9846 179.9372 -0.0616 178.7919 -60.6158 58.192 -1.1516 119.4407 -121.7515 0.0485 -179.8755 -0.0193 179.9795 -179.8451 0.6034 0.2674 -179.6791 179.8412 -0.1053 179.8747 -0.398 -0.1091 179.827 -179.8608 0.0754 -179.8535 0.0852 179.9657 -0.0372 -0.0576 179.8527 179.7672 -0.3226 0.527 -179.5236 -179.2773 0.6721 179.6055 -0.331 -0.2993 179.7642 -120.897 120.7682 -0.0406 59.1596 -59.1753 -179.9841 179.4067 -59.8005 58.5375 -0.6559 120.1369 -121.5251 -120.8099 120.6521 -0.0769 59.1928 -59.3453 179.9257 -179.6953 -59.7192 60.3619 0.3018 120.2779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1673999999998 AuxInfo=1/0/N:19,20,17,18,12,11,16,15,10,9,14,13,4,8,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,19.1,20.1/rA:38O1O1NN2NNN2N2C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3s4;s3;s1s5s9;s2s6s10;s7;s8;s15;s15;s16;s16;s11;s12;s12;s12;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.514581 0.000000 2.907356 4.358471 0.000000 4.597860 3.580713 2.261866 0.000000 2.330300 2.727197 3.652493 4.415304 0.000000 5.656428 2.321332 4.580533 2.843556 4.611956 0.000000 2.775389 3.744799 4.848565 5.782264 1.383968 5.762916 0.000000 6.678211 2.746185 5.906833 4.198967 5.344698 1.379701 6.319551 0.000000 2.368071 3.083207 1.397548 2.297153 2.418373 3.733620 3.703897 4.943844 0.000000 3.671017 2.381751 2.235732 1.394164 3.115060 2.419812 4.469354 3.698832 1.410206 0.000000 4.232770 4.552650 1.402748 1.354161 4.635806 4.141309 5.944215 5.511360 2.261226 2.202289 0.000000 2.877524 5.618489 1.465510 3.673162 4.297479 6.022876 5.239090 7.336948 2.556868 3.666459 2.553442 0.000000 1.217750 3.352921 2.525716 3.779260 1.394374 4.637564 2.381946 5.636775 1.502768 2.674338 3.692739 3.047599 0.000000 4.494776 1.222392 3.699957 2.508964 3.257746 1.404003 4.468788 2.387163 2.619850 1.490301 3.620864 5.091264 3.383318 0.000000 4.063949 3.911955 5.974201 6.602839 2.330053 6.098775 1.306936 6.384826 4.733802 5.240150 6.951200 6.483742 3.567693 4.889595 0.000000 7.844721 4.049774 6.891786 4.988874 6.631458 2.337119 7.600908 1.305303 6.059731 4.755578 6.315589 8.334257 6.846465 3.592880 7.645523 0.000000 4.953623 5.378815 7.227495 8.039479 3.676959 7.529074 2.379202 7.743133 6.060650 6.680692 8.302935 7.548395 4.748178 6.358273 1.499540 8.969303 0.000000 5.062435 3.307999 6.411523 6.541421 2.907127 5.548077 2.514820 5.572530 5.082361 5.197707 7.146082 7.182417 4.273182 4.475545 1.496472 6.791733 2.551928 0.000000 8.949658 4.911260 8.255928 6.423344 7.531738 3.678350 8.339547 2.377754 7.315926 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10.211026 6.380530 4.510966 9.498833 9.474039 10.204592 7.052660 6.163369 6.187301 1.797988 1.797927 0.000000 9.766034 6.096920 7.735757 5.479092 8.538877 3.896191 9.811961 3.402593 7.393649 5.981041 6.678833 9.142306 8.619276 5.279546 9.992149 2.171641 11.463432 9.032587 2.651979 1.101022 6.980666 9.231256 9.702634 9.716140 7.641101 3.582229 11.795147 11.768535 12.092304 9.689044 8.403027 8.420314 2.677005 2.675373 3.726811 0.000000 8.368667 5.120503 6.264254 4.041281 7.331065 2.847167 8.650652 2.886812 5.995062 4.623078 5.209855 7.650011 7.273498 4.139773 8.976649 2.189050 10.469569 8.189754 3.353187 1.108323 5.534967 7.741987 8.122141 8.327234 6.519811 2.323332 10.935908 10.766830 11.002477 8.965010 7.481300 7.699750 3.846753 3.411532 4.200348 1.784084 0.000000 8.385096 5.129899 6.271289 4.044343 7.344274 2.854772 8.667413 2.890580 6.005331 4.631658 5.212814 7.656708 7.287448 4.148955 8.991581 2.189096 10.488001 8.198378 3.349312 1.108406 5.534589 7.741013 8.324522 8.145374 6.530504 2.328097 10.807811 10.931107 11.023886 8.971234 7.695926 7.499580 3.403757 3.844449 4.197068 1.783858 1.785193 0.000000 0.3907683 0.2048490 0.1349688 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= 227 228 228 228 228 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10340 LenP2D= 32358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.12D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 227 227 227 227 227 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -945.366921963663 -945.064708767206 0.302213196457 -945.600631787870 -0.535923020664 -945.702358712008 -0.101726924137 -945.761946992602 -0.059588280594 -945.784552505937 -0.022605513336 -945.785631902697 -0.001079396759 -945.785991082809 -0.000359180112 -945.786047821075 -0.000056738266 -945.786051656645 -0.000003835570 -945.786021290448 0.000030366198 -945.786021113709 0.000000176738 -945.786021594808 -0.000000481099 -945.786021695789 -0.000000100981 -945.786021711027 -0.000000015238 -945.786021712122 -0.000000001095 -945.786021712342 -0.000000000220 -945.786021712345 -0.000000000004 -945.786021712353 -0.000000000007 -945.786021712 19 9.420783764884e+02 -5.271695109808e+03 1.851527012272e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38845903e+00 1.10194062e+00 5.33047936e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 7 7 7 7 7 7 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 1 1 -0.052128836 0.012766256 -0.047069514 -0.016408030 -0.062751122 0.010815573 0.006603809 0.008779613 -0.001511617 0.004668547 0.013412675 0.000282762 0.009856310 -0.004935962 0.004017472 -0.000315967 0.005653938 0.003887078 -0.013400151 0.005860615 -0.008074005 -0.006869433 -0.012446060 0.001402712 -0.000008990 -0.007119977 0.003977514 0.001423355 0.002846112 0.002373970 0.001415456 -0.021100385 -0.005604027 -0.017666904 -0.000435399 -0.007150779 0.046632925 -0.013877436 0.047658580 0.018964911 0.062939099 -0.012440965 -0.004902615 -0.004155271 -0.001653017 0.003567323 -0.006733052 0.000167127 -0.010442604 -0.000246209 -0.006415774 0.017030708 0.004575884 0.002572745 -0.000805810 -0.012488833 0.001249550 0.002804315 0.010518886 -0.000922618 -0.001657264 0.004168933 0.000739641 0.003938988 0.000553075 0.002269085 0.009348223 0.004024734 0.008334830 0.001508232 0.000657317 0.000627876 -0.001149042 0.007700601 -0.007145937 -0.006596242 0.001524594 0.000435349 0.000495440 -0.005415567 0.004125275 0.003682588 -0.004981159 -0.001986667 0.002063751 0.003450049 0.001321426 -0.002951655 -0.004294199 -0.001739917 -0.001173630 0.000529514 0.001073734 -0.001093963 -0.000520050 0.006119710 0.005684511 0.001964791 0.002647872 0.005055182 0.001525695 -0.003919708 -0.003046982 0.003230427 0.000017162 0.001539913 -0.003074031 0.000100879 -0.002934884 0.003627181 -0.004084727 -0.002731484 0.004264722 0.003501352 0.062939099 0.013906765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -945.807883876635 -945.807898229663 -0.000014353027 -945.807898311006 -0.000000081343 -945.807898322226 -0.000000011220 -945.807898359419 -0.000000037193 -945.807898359619 -0.000000000199 -945.807898359780 -0.000000000161 -945.807898359795 -0.000000000015 -945.807898360 8 9.415096167183e+02 -5.258842787588e+03 1.845446577227e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753404 -18.726677 -14.087792 -14.060496 -14.036406 -14.032731 -14.018508 -14.012709 -10.020796 -10.004360 -9.978803 -9.971400 -9.957522 -9.955747 -9.944875 -9.936341 -9.915267 -9.900500 -9.886136 -9.883498 -0.976070 -0.964642 -0.944973 -0.922049 -0.894967 -0.842369 -0.793788 -0.772621 -0.721987 -0.697747 -0.668218 -0.665263 -0.649073 -0.627262 -0.605892 -0.575219 -0.549861 -0.541959 -0.515401 -0.510763 -0.494867 -0.453061 -0.448262 -0.441503 -0.428181 -0.423240 -0.416784 -0.415097 -0.394796 -0.394424 -0.390334 -0.379662 -0.374891 -0.370879 -0.366931 -0.363818 -0.358326 -0.356521 -0.343888 -0.340532 -0.337900 -0.333979 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0.00299 -0.00439 -0.00964 -0.00456 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13252 0.85918 0.97249 0.86365 1.05512 1.28918 1.03212 0.24335 0.42599 0.39274 1.13245 0.85924 0.96311 0.87786 1.27042 1.06294 1.06344 0.42234 0.22890 0.41019 1.15927 0.83093 0.83723 0.70959 0.99730 0.97770 1.09061 0.07772 0.07924 0.39855 1.15977 0.83031 0.88102 0.77945 1.12189 0.91440 0.88630 0.28375 -0.02585 0.31641 1.15923 0.83095 0.83341 0.76208 1.00420 0.94064 1.13452 0.18791 0.10609 0.46772 1.15918 0.83106 0.83257 0.74292 0.94623 0.98842 1.16003 0.11944 0.17906 0.46622 1.15997 0.83005 0.90914 0.76834 1.06938 0.90831 0.87531 0.20885 -0.03676 0.27656 1.15997 0.83005 0.90925 0.77105 0.88950 1.08486 0.87868 -0.04548 0.21216 0.27214 1.17436 0.81392 0.75579 0.42931 0.92229 0.80533 0.84364 -0.04177 -0.08308 0.21540 1.17429 0.81392 0.75240 0.46693 0.89250 0.85665 0.85733 0.00261 -0.03629 0.25805 1.17436 0.81423 0.77919 0.41648 0.80162 0.95523 0.83022 0.12533 0.13986 0.21166 1.17425 0.81438 0.74073 0.70183 0.80167 0.90251 0.98648 0.08018 0.14348 0.23651 1.17446 0.81403 0.78613 0.22217 0.86976 0.87070 0.77096 0.07197 0.08706 0.16636 1.17446 0.81399 0.78892 0.20056 0.87116 0.88644 0.75091 0.06771 0.06669 0.15281 1.17448 0.81423 0.77503 0.33409 0.90135 0.87373 0.74866 0.03906 -0.03873 0.20735 1.17447 0.81425 0.77429 0.32871 0.87654 0.89380 0.75569 -0.05893 0.03912 0.21072 1.17421 0.81431 0.72722 0.71278 0.90559 0.90751 0.91567 0.20110 0.20265 0.20705 1.17418 0.81433 0.72491 0.70796 0.88065 0.92990 0.93048 0.13058 0.24140 0.23486 1.17421 0.81432 0.72702 0.71515 0.90123 0.91137 0.91869 0.19102 0.20648 0.20568 1.17418 0.81435 0.72357 0.71502 0.93605 0.87741 0.92486 0.27141 0.13979 0.21486 0.51203 0.21836 0.51264 0.28262 0.50621 0.22174 0.50596 0.22087 0.45629 0.15684 0.47701 0.14952 0.50694 0.26871 0.50688 0.26877 0.50687 0.23434 0.51017 0.26012 0.50289 0.24017 0.50309 0.24116 0.50647 0.26574 0.50647 0.26563 0.50641 0.23108 0.50886 0.24220 0.50403 0.25002 0.50397 0.24995 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N N N 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 H H -0.266331 -0.290901 -0.158133 -0.147437 -0.426744 -0.425122 0.030841 0.037808 0.164805 -0.038386 -0.248187 -0.582014 0.166388 0.226349 0.170747 0.191346 -0.768096 -0.769242 -0.765156 -0.791502 0.269608 0.204741 0.272051 0.273173 0.386872 0.373473 0.224351 0.224349 0.258795 0.229714 0.256937 0.255745 0.227790 0.227898 0.262510 0.248939 0.245946 0.246075 0.00000 1.87894943e+00 1.44638279e+00 1.57324025e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7758 3.6763 0.3999 6.0402 -113.4631 -94.0285 -118.7716 0.6087 1.7379 2.3200 -4.7087 14.7259 -10.0172 0.6087 1.7379 2.3200 214.0982 80.3425 -128.2243 -68.1480 53.0333 -28.5948 -1.9647 23.6185 -36.0020 -0.7966 -5952.9879 -3255.8545 -262.5457 -377.1227 -67.4127 -357.8243 -34.5072 -165.5372 -62.3158 -1548.1666 -1100.2020 -679.6581 -3.3106 -71.2586 -127.8563 0 -945.8078984 9.342E-9 2.199E-5 -3.5008338,10.9483656,-7.4475318,0.4525287,1.2921152,1.7248454 C01 [X(C12H18N6O2)] 1.8789494 1.4463828 0.157324 @ 0.000008078 0.000001099 0.000046413 0.000008741 0.000023466 0.000001069 0.000049807 0.000002533 0.000025497 -0.000011082 -0.000016690 -0.000013935 -0.000052708 0.000047575 0.000040943 -0.000010209 0.000037148 0.000008410 0.000033575 -0.000017432 -0.000014222 0.000031884 -0.000023877 -0.000018215 -0.000030967 -0.000005590 0.000042078 0.000008757 -0.000006406 -0.000019952 -0.000029028 0.000008442 -0.000003006 -0.000015551 0.000020457 0.000021067 -0.000009043 0.000009157 -0.000117033 0.000007783 -0.000012620 0.000030023 -0.000020990 0.000002133 0.000020156 -0.000018654 0.000013789 -0.000001701 0.000016554 -0.000010935 -0.000011412 -0.000014844 -0.000005780 -0.000079055 0.000005215 0.000012969 0.000016133 -0.000000390 -0.000028075 -0.000000539 0.000002694 0.000001897 0.000001911 0.000003041 -0.000008648 -0.000016742 -0.000007770 -0.000010327 -0.000008235 0.000003636 -0.000008257 -0.000012677 0.000046240 -0.000019523 -0.000005829 -0.000005403 -0.000010145 -0.000004356 0.000001058 0.000002815 0.000011728 -0.000001079 0.000005088 0.000005929 -0.000006619 -0.000003128 0.000004932 -0.000000376 -0.000000075 0.000005766 0.000007207 -0.000028852 0.000030633 0.000004717 0.000013482 0.000024446 -0.000002863 -0.000000089 -0.000000186 -0.000003836 0.000000834 -0.000005575 -0.000000061 -0.000005241 -0.000001706 0.000001614 0.000007154 0.000000955 -0.000002459 0.000004969 -0.000003647 0.000003329 0.000006685 -0.000000066 260.1673999999998 AuxInfo=1/0/N:19,20,17,18,12,11,16,15,10,9,14,13,4,8,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,19.1,20.1/rA:38O1O1NN2NNN2N2C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3s4;s3;s1s5s9;s2s6s10;s7;s8;s15;s15;s16;s16;s11;s12;s12;s12;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000210740 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H18N6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1673999999998 0 1 AuxInfo=1/0/N:19,20,17,18,12,11,16,15,10,9,14,13,4,8,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,19.1,20.1/rA:38O1O1NN2NNN2N2C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3s4;s3;s1s5s9;s2s6s10;s7;s8;s15;s15;s16;s16;s11;s12;s12;s12;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13465.inp" -scrdir="/scratch/" chk=000210740-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 000210740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 14 14 14 14 14 14 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 1 1 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 0 0 2 2 2 2 2 2 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000161 0.000052 0.077940 0.020332 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.911318e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1526.0786823587 236 552 236 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1673999999998 AuxInfo=1/0/N:19,20,17,18,12,11,16,15,10,9,14,13,4,8,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,19.1,20.1/rA:38O1O1NN2NNN2N2C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3s4;s3;s1s5s9;s2s6s10;s7;s8;s15;s15;s16;s16;s11;s12;s12;s12;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687463 0.000000 2.849522 4.443303 0.000000 4.676865 3.669577 2.262890 0.000000 2.360511 2.697724 3.728147 4.452848 0.000000 6.008876 2.354049 4.523539 2.652592 4.643292 0.000000 2.783107 3.787191 4.904920 5.844232 1.401385 5.934765 0.000000 7.138497 2.827399 5.892023 4.036937 5.464040 1.394448 6.614190 0.000000 2.409341 3.142839 1.410150 2.322219 2.430561 3.760273 3.727766 5.023909 0.000000 3.790427 2.440882 2.236778 1.406322 3.107237 2.371987 4.508236 3.693687 1.420986 0.000000 4.206183 4.627280 1.387072 1.341727 4.681312 3.976076 5.984869 5.367149 2.259281 2.186409 0.000000 2.753430 5.747523 1.478663 3.668807 4.464338 6.001591 5.367828 7.366419 2.604923 3.691615 2.524829 0.000000 1.271264 3.422764 2.522125 3.812944 1.386019 4.801118 2.388051 5.886396 1.503713 2.709595 3.681772 3.088172 0.000000 4.726204 1.276486 3.706306 2.478678 3.260717 1.383374 4.567088 2.417657 2.650830 1.485316 3.582827 5.135460 3.484577 0.000000 4.099793 3.906049 6.035114 6.654828 2.320468 6.233134 1.320200 6.648366 4.749760 5.259330 6.993333 6.628967 3.575280 4.952773 0.000000 8.299356 4.139869 6.759108 4.677569 6.744786 2.310908 7.923331 1.319518 6.070704 4.673411 6.012408 8.234556 7.070706 3.589078 7.965743 0.000000 5.016099 5.398093 7.306983 8.114871 3.694391 7.736381 2.402103 8.095058 6.103837 6.731252 8.362842 7.710681 4.789171 6.464278 1.511926 9.406109 0.000000 5.077306 3.169502 6.426416 6.518058 2.843668 5.499600 2.529236 5.632042 5.033102 5.124637 7.135562 7.297476 4.229629 4.400285 1.519679 6.919050 2.603811 0.000000 9.541634 5.089662 8.200912 6.170001 7.781573 3.687879 8.835335 2.406322 7.415689 6.054616 7.508845 9.679475 8.285287 4.823962 8.676646 1.509908 10.031675 7.451221 0.000000 8.665549 5.077605 6.677382 4.433143 7.461283 2.819940 8.751573 2.522888 6.296546 4.882038 5.672971 8.101929 7.518903 4.200682 8.983149 1.522777 10.468533 8.091446 2.608174 0.000000 5.002302 5.679674 2.172918 2.163204 5.727287 4.787343 6.997778 6.148963 3.296732 3.244988 1.087189 2.803437 4.648839 4.581694 8.045923 6.630026 9.389681 8.221197 8.139882 6.060861 0.000000 3.852447 6.538178 2.096076 3.897310 5.509364 6.447217 6.461507 7.839087 3.448968 4.286149 2.581223 1.103373 4.150123 5.770267 7.711357 8.572814 8.812026 8.322164 10.058349 8.244728 2.400772 0.000000 2.541897 5.992647 2.130197 4.280399 4.445975 6.458778 5.191341 7.788517 2.950958 4.140895 3.238522 1.099478 3.100282 5.507788 6.471923 8.710102 7.452794 7.256371 10.124172 8.653703 3.554139 1.808131 0.000000 2.515560 5.972794 2.129465 4.286470 4.413474 6.456501 5.157697 7.783354 2.936134 4.134425 3.250588 1.099268 3.072338 5.497295 6.435564 8.711163 7.417853 7.218001 10.122170 8.664381 3.575688 1.808272 1.772223 0.000000 3.280789 1.661694 3.960656 4.107741 1.057154 3.771354 2.171488 4.468510 2.553372 2.701551 4.635499 4.972935 2.107796 2.419760 2.599746 5.767979 4.103215 2.503270 6.751149 6.583844 5.719930 5.936242 5.065177 5.035329 0.000000 6.192791 3.227598 4.253585 2.093237 5.187142 1.034881 6.547195 2.153694 3.811604 2.402802 3.423269 5.711379 5.078046 2.045757 6.997422 2.589895 8.509150 6.396955 4.091590 2.486866 4.072444 5.990467 6.246988 6.251657 4.441516 0.000000 5.738969 5.819103 7.964331 8.681844 4.348980 8.154141 3.146505 8.414734 6.742231 7.295520 8.983053 8.399427 5.477432 6.932592 2.168027 9.707291 1.107741 2.888195 10.242458 10.828469 10.016515 9.492134 8.244075 8.014807 4.654809 8.964895 0.000000 5.740750 5.804314 7.963222 8.672489 4.346698 8.135424 3.145436 8.393026 6.738091 7.285688 8.978336 8.404154 5.476192 6.917617 2.167647 9.683260 1.107801 2.887808 10.216678 10.804253 10.012845 9.500627 8.055294 8.213650 4.648496 8.947387 1.779090 0.000000 4.654457 5.995959 7.214307 8.314185 3.873743 8.273495 2.473202 8.779769 6.148513 6.980897 8.386260 7.406352 4.713050 6.940349 2.156149 10.099011 1.101012 3.529217 10.832540 11.062396 9.360881 8.506665 7.073420 7.041811 4.522044 8.960044 1.799491 1.799313 0.000000 6.084309 4.092260 7.527754 7.566997 3.918809 6.352124 3.405829 6.298318 6.134363 6.184940 8.224822 8.381516 5.302913 5.357766 2.168891 7.533634 2.644145 1.101510 7.877495 8.807623 9.311373 9.414251 8.315330 8.273754 3.599314 7.298468 2.661195 2.668842 3.719735 0.000000 5.146630 2.699060 6.188084 6.086514 2.875096 4.936000 2.897491 5.034359 4.796408 4.731291 6.786239 7.158558 4.189080 3.908852 2.186858 6.304526 3.349006 1.106868 6.846441 7.473010 7.865955 8.142210 7.065023 7.247148 2.333763 5.842690 3.840012 3.402879 4.198142 1.789991 0.000000 5.130403 2.705536 6.168624 6.076295 2.861048 4.943584 2.890869 5.049898 4.780697 4.722611 6.770026 7.134447 4.172955 3.910744 2.187273 6.321858 3.357821 1.106736 6.868629 7.487079 7.848384 8.113112 7.260917 7.005395 2.323281 5.846084 3.419158 3.847606 4.204691 1.790312 1.764953 0.000000 10.201000 5.811925 8.776442 6.704265 8.479821 4.340380 9.539402 3.149941 8.048437 6.679416 8.024516 10.246246 8.954316 5.507371 9.381673 2.167083 10.728517 8.151732 1.107531 2.894321 8.596056 10.577658 10.779784 10.632634 7.458543 4.639750 10.857392 10.975761 11.532531 8.554976 7.650474 7.465369 0.000000 10.194355 5.808348 8.778391 6.708726 8.474252 4.340068 9.529822 3.149064 8.047405 6.679691 8.029343 10.248521 8.949496 5.505784 9.372201 2.167133 10.715166 8.146937 1.107529 2.895477 8.603054 10.585682 10.632110 10.779366 7.454607 4.642407 10.988704 10.816936 11.517285 8.551559 7.439048 7.669526 1.779433 0.000000 9.378660 4.751806 8.360418 6.499327 7.434463 3.873133 8.363358 2.479979 7.419226 6.142899 7.836168 9.830178 8.107986 4.769345 8.058199 2.153684 9.340845 6.738594 1.100929 3.532353 8.575888 10.319020 10.219188 10.211026 6.380530 4.510966 9.498832 9.474039 10.204592 7.052660 6.163368 6.187301 1.797988 1.797927 0.000000 9.766034 6.096920 7.735757 5.479092 8.538877 3.896191 9.811961 3.402593 7.393648 5.981041 6.678832 9.142306 8.619276 5.279546 9.992148 2.171641 11.463432 9.032587 2.651980 1.101022 6.980666 9.231256 9.702634 9.716139 7.641100 3.582229 11.795147 11.768535 12.092304 9.689044 8.403027 8.420314 2.677005 2.675374 3.726811 0.000000 8.368667 5.120503 6.264254 4.041281 7.331065 2.847167 8.650652 2.886813 5.995061 4.623078 5.209855 7.650011 7.273498 4.139772 8.976648 2.189049 10.469569 8.189754 3.353187 1.108323 5.534967 7.741987 8.122141 8.327233 6.519810 2.323332 10.935907 10.766830 11.002476 8.965010 7.481300 7.699750 3.846753 3.411532 4.200348 1.784084 0.000000 8.385096 5.129898 6.271288 4.044342 7.344274 2.854772 8.667413 2.890580 6.005330 4.631658 5.212813 7.656707 7.287448 4.148954 8.991581 2.189096 10.488001 8.198378 3.349312 1.108406 5.534589 7.741013 8.324522 8.145374 6.530503 2.328097 10.807810 10.931107 11.023885 8.971235 7.695926 7.499580 3.403757 3.844449 4.197068 1.783857 1.785192 0.000000 C12H18N6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1673999999998 AuxInfo=1/0/N:19,20,17,18,12,11,16,15,10,9,14,13,4,8,7,6,5,3,2,1/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,15.2,19.1,20.1/rA:38O1O1NN2NNN2N2C3C3C3CC3C3C3C3CCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s6;s3;s4s9;s3s4;s3;s1s5s9;s2s6s10;s7;s8;s15;s15;s16;s16;s11;s12;s12;s12;s5;s6;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3907683 0.2048490 0.1349688 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= 12246 NPrTT= 62602 LenC2= 10340 LenP2D= 32358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 1.12D-03 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -945.394553103247 -944.721472089592 0.673081013655 -945.385279978176 -0.663807888584 -945.703486375725 -0.318206397549 -945.758276425188 -0.054790049463 -945.802797054435 -0.044520629247 -945.807113816239 -0.004316761804 -945.807705135891 -0.000591319653 -945.807870325325 -0.000165189434 -945.807888017877 -0.000017692552 -945.807900906430 -0.000012888552 -945.807894845369 0.000006061061 -945.807901470073 -0.000006624705 -945.807901652839 -0.000000182766 -945.807901688731 -0.000000035892 -945.807901699694 -0.000000010962 -945.807901700239 -0.000000000546 -945.807901700248 -0.000000000009 -945.807901700284 -0.000000000035 -945.807901700 19 9.415096144012e+02 -5.258842689610e+03 1.845446491150e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 939524096 MDV= 548272598 LenX= 548272598 LenY= 548216461 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523476 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729742. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 6.25D+02 1.57D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 2.95D+02 3.26D+00. 114 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 9.98D-01 8.66D-02. 114 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.06D-04 2.71D-03. 76 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 7.14D-08 2.63D-05. 15 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 8.21D-12 3.30D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.50D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 549 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.635 -1.373 253.263 0.064 0.174 96.370 499.689 4.272 472.385 0.164 0.828 154.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2781.200S 2017-11-20T18:33:03.000+01:00 -18.75340 -18.72667 -14.08779 -14.06049 -14.03641 -14.03272 -14.01851 -14.01271 -10.02080 -10.00436 -9.97880 -9.97141 -9.95753 -9.95576 -9.94487 -9.93634 -9.91527 -9.90050 -9.88614 -9.88350 -0.97607 -0.96464 -0.94497 -0.92205 -0.89497 -0.84237 -0.79379 -0.77262 -0.72199 -0.69775 -0.66822 -0.66526 -0.64907 -0.62726 -0.60589 -0.57522 -0.54986 -0.54196 -0.51540 -0.51076 -0.49487 -0.45306 -0.44826 -0.44150 -0.42818 -0.42324 -0.41679 -0.41510 -0.39479 -0.39442 -0.39034 -0.37966 -0.37489 -0.37088 -0.36693 -0.36382 -0.35833 -0.35652 -0.34389 -0.34053 -0.33790 -0.33398 -0.31042 -0.30967 -0.28854 -0.26450 -0.26299 -0.24060 -0.23203 -0.22776 -0.21199 -0.20146 -0.19583 -0.18933 -0.09306 -0.05456 -0.03263 -0.01960 0.01772 0.05922 0.07105 0.07562 0.08036 0.08551 0.09092 0.10004 0.10595 0.10878 0.11553 0.12050 0.13153 0.13615 0.13798 0.14980 0.15079 0.15529 0.15666 0.15939 0.16239 0.16584 0.17164 0.17775 0.18055 0.19210 0.19406 0.19951 0.21143 0.21422 0.21463 0.22677 0.23117 0.23589 0.24114 0.25109 0.25329 0.26137 0.26287 0.26886 0.27617 0.28235 0.29164 0.29450 0.30204 0.31241 0.31299 0.31523 0.31809 0.32504 0.33297 0.34085 0.34605 0.35418 0.35942 0.36565 0.37607 0.38058 0.38738 0.40501 0.40626 0.40714 0.43152 0.43184 0.44489 0.44957 0.45882 0.46930 0.47961 0.49916 0.50468 0.50624 0.51173 0.51742 0.53782 0.55550 0.56805 0.57932 0.59024 0.60798 0.61859 0.62262 0.63542 0.64290 0.64831 0.65557 0.67242 0.67576 0.73069 0.74673 0.77537 0.77771 0.79978 0.83155 0.83371 0.84187 0.85352 0.86388 0.87759 0.89806 0.90366 0.93649 0.93757 0.96161 0.99081 0.99835 1.00209 1.01176 1.03271 1.04516 1.04807 1.06506 1.07037 1.08278 1.09065 1.09099 1.09741 1.11439 1.12596 1.12925 1.14128 1.16523 1.17984 1.19413 1.22646 1.24660 1.26187 1.29378 1.33051 1.35710 1.38158 1.40304 1.43033 1.46922 1.51619 1.54413 1.72933 1.79535 22.30679 22.41543 22.43626 22.45469 22.52469 22.56172 22.60184 22.60345 22.62796 22.63064 22.65212 22.69935 31.43905 31.47242 31.49044 31.51279 31.53945 31.55813 41.56991 41.57950 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O N N N N N N 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 H H -0.266297 -0.290912 -0.158103 -0.147436 -0.426728 -0.425105 0.030787 0.037790 0.164736 -0.038482 -0.248165 -0.582027 0.166496 0.226420 0.170743 0.191312 -0.768078 -0.769223 -0.765132 -0.791474 0.269616 0.204730 0.272045 0.273170 0.386829 0.373473 0.224340 0.224344 0.258787 0.229708 0.256944 0.255745 0.227788 0.227902 0.262491 0.248938 0.245951 0.246076 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N N N N C C C C C C C C C C C C -0.266297 -0.290912 -0.158103 -0.147436 -0.039900 -0.051632 0.030787 0.037790 0.164736 -0.038482 0.021451 0.167919 0.166496 0.226420 0.170743 0.191312 -0.060608 -0.026826 -0.046950 -0.050510 0.00000 -2.17974869e+00 9.46304834e-01 -1.38432851e-02 2.90635371e+02 -1.37291794e+00 2.53263023e+02 6.37696985e-02 1.73784055e-01 9.63700838e+01 -3.5449 -0.0004 -0.0003 0.0005 3.4995 3.8444 31.5229 41.3443 50.5656 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3762 41.3388 50.5446 52.4357 55.6744 84.3354 101.5744 120.3169 129.3288 151.5270 154.5063 164.2537 182.6299 194.4514 196.1393 220.2520 237.7909 244.2266 265.4463 269.3649 325.0886 335.2815 342.8787 358.1951 380.7599 390.9488 414.0783 459.6882 505.6048 512.7518 525.5310 573.6294 604.9102 609.0529 640.3325 705.8824 716.8708 762.4275 771.5013 782.1037 784.7470 813.6871 863.2413 893.4174 945.4580 952.7927 953.5525 960.9595 966.5238 981.5860 992.8679 1014.3319 1056.5199 1078.6764 1079.9681 1081.8751 1111.3976 1123.3258 1135.7619 1169.6576 1198.1654 1259.7227 1280.2740 1285.2324 1295.4663 1343.9240 1353.5378 1383.2618 1383.5741 1396.0605 1397.5520 1429.1294 1443.7479 1445.4145 1448.3726 1460.0779 1462.0839 1462.2168 1465.3295 1472.8481 1474.9300 1477.8966 1478.1893 1490.3995 1529.7808 1570.5461 1581.3123 1600.9766 1607.4200 1643.4193 2931.8392 2966.6074 2967.3260 2971.4849 2982.6830 3016.5912 3039.8991 3040.9715 3043.9744 3057.4572 3103.9734 3105.8063 3115.7821 3118.0462 3122.2481 3135.6647 3237.5875 3345.0478 4.1268 3.7129 3.6777 3.4389 4.0727 4.3463 4.2730 3.4851 3.0292 1.3128 1.0598 1.0756 4.4017 1.1686 1.0941 3.8684 4.4977 4.8530 4.1783 4.3167 4.7895 5.8485 3.6187 3.7982 4.7963 3.2520 3.2098 4.3035 3.2595 3.4297 4.6746 4.5205 6.5706 5.0598 4.6641 6.4467 8.5321 5.8303 7.0058 1.2229 4.7450 1.4871 4.3456 4.2402 1.1708 1.1736 1.2621 1.3973 1.4196 4.6649 5.9756 3.1904 1.7623 1.6639 1.6554 2.2945 2.6365 1.3304 3.7966 2.5304 2.8280 2.7935 4.7409 3.6717 3.5338 4.6184 8.2893 1.2417 1.2462 1.2388 1.2195 1.6845 1.2791 1.0414 1.1259 1.1985 1.0482 1.0488 1.0896 1.2172 1.0430 2.1410 1.0450 1.8430 2.4098 2.9033 8.0394 6.4682 6.1901 1.8312 1.0949 1.0391 1.0381 1.0386 1.0384 1.0348 1.0968 1.0973 1.0969 1.0961 1.0993 1.0967 1.0977 1.0976 1.1011 1.1021 1.0991 1.0759 0.0024 0.0037 0.0055 0.0056 0.0074 0.0182 0.0260 0.0297 0.0299 0.0178 0.0149 0.0171 0.0865 0.0260 0.0248 0.1106 0.1498 0.1705 0.1735 0.1845 0.2982 0.3874 0.2507 0.2871 0.4097 0.2929 0.3243 0.5358 0.4909 0.5313 0.7607 0.8764 1.4166 1.1058 1.1267 1.8926 2.5834 1.9968 2.4569 0.4407 1.7217 0.5801 1.9079 1.9941 0.6166 0.6277 0.6762 0.7602 0.7814 2.6482 3.4707 1.9340 1.1590 1.1406 1.1375 1.5823 1.9188 0.9891 2.8855 2.0396 2.3920 2.6119 4.5785 3.5734 3.4942 4.9146 8.9476 1.3999 1.4056 1.4225 1.4033 2.0271 1.5709 1.2819 1.3916 1.5053 1.3202 1.3212 1.3784 1.5557 1.3368 2.7552 1.3454 2.4120 3.3227 4.2194 11.8443 9.7679 9.4233 2.9139 5.5453 5.3879 5.3856 5.4029 5.4431 5.5479 5.9719 5.9785 5.9881 6.0368 6.2400 6.2330 6.2784 6.2874 6.3240 6.3847 6.7878 7.0931 0.8568 8.8660 0.0906 2.8529 1.7117 0.7214 3.4950 0.8682 0.5848 1.1235 0.4587 0.6170 4.7503 2.2145 0.4945 8.3034 2.1371 4.8419 8.9528 0.8211 5.2141 15.6946 0.7926 6.6572 0.1606 0.3095 0.7740 4.9408 0.6494 0.6387 1.9949 13.7075 7.8065 3.3775 10.7683 2.1624 0.7319 17.4291 0.4897 82.5520 16.6511 13.8593 48.6926 40.9543 59.8070 28.1855 0.2131 6.1130 1.6163 25.7200 14.1645 23.2559 0.4246 6.8865 5.8710 1.0182 31.5553 0.8474 62.6773 19.9297 111.3904 2.4108 27.1117 20.6544 45.9957 21.0201 49.2555 26.2130 67.1498 2.6718 4.2790 11.1334 192.5921 15.1419 59.5652 49.5440 15.7963 23.6423 32.9449 62.7589 12.7655 97.9818 13.1901 1.7999 487.8947 446.6103 172.8342 43.6647 8.4311 20.5333 726.1833 8.2555 29.3290 29.4952 17.4812 40.5125 22.2963 9.1002 25.7831 10.2603 30.4148 17.8712 15.3950 12.4250 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