Gaussian 09 GINC-KIMIK2030 CBGUSER 000216822 EM64L-G09RevD.01 21-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 379.1095999999997 0 1 AuxInfo=1/0/N:9,10,11,12,19,20,21,22,25,26,15,16,17,18,23,24,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:44ClClOOO1O1N2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s5s11;s4s6s12;s3;s4;s15;s16;s17;s18;s7s17;s8s18;s1s19;s2s20;s7s23;s8s24;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5571.inp" -scrdir="/scratch/" chk=000216822.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 000216822 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 23 24 13 15 14 16 13 14 21 25 22 26 10 11 27 28 12 29 30 13 31 32 14 33 34 17 35 36 18 37 38 19 21 20 22 23 39 24 40 41 42 25 26 43 44 1.7138 1.7121 1.3869 1.4558 1.3825 1.46 1.2048 1.2075 1.3571 1.3557 1.3579 1.3563 1.5328 1.5331 1.1107 1.109 1.5329 1.1105 1.1111 1.5037 1.1132 1.1123 1.5024 1.1141 1.1118 1.5006 1.1087 1.1086 1.4996 1.1073 1.1065 1.4006 1.4105 1.4018 1.4103 1.395 1.0932 1.396 1.0971 1.097 1.0975 1.4072 1.4073 1.1009 1.0979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 14 21 22 10 10 10 11 11 27 9 9 9 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 3 3 5 4 4 6 3 3 3 17 17 35 4 4 4 18 18 37 15 15 19 16 16 20 17 17 23 18 18 24 7 7 17 8 8 18 1 1 19 2 2 20 7 7 23 8 8 24 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 25 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 5 11 11 6 12 12 17 35 36 35 36 36 18 37 38 37 38 38 19 21 21 20 22 22 23 39 39 24 40 40 17 41 41 18 42 42 19 25 25 20 26 26 23 43 43 24 44 44 117.5924 117.8321 118.7216 118.5189 112.1567 110.3669 110.0163 109.304 108.9051 105.8872 111.0559 110.3638 110.4478 109.8209 109.7719 105.2222 112.1367 110.7412 109.7575 108.5671 109.3534 106.0926 110.3433 110.9052 110.89 110.1533 108.6913 105.7426 121.5081 109.2348 129.2407 121.5823 108.3526 130.0558 109.8945 101.8151 109.2775 112.1191 112.5573 110.628 108.8747 109.1755 101.5592 112.7497 113.5972 110.2288 120.7633 120.7366 118.5002 120.5611 120.7473 118.6646 118.384 120.2448 121.3696 118.2459 120.6199 121.123 122.8009 115.7381 121.4607 122.8089 115.8075 121.3831 119.4737 120.1354 120.3831 120.1302 119.5657 120.3032 121.1999 116.9882 121.811 121.4544 116.8959 121.6491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 15 15 13 13 13 16 16 14 14 14 25 25 21 21 26 26 22 22 11 11 11 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 9 9 31 31 32 32 10 10 33 33 34 34 3 3 35 35 36 36 4 4 37 37 38 38 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 39 39 18 18 40 40 1 1 19 19 2 2 20 20 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 13 13 15 15 15 14 14 16 16 16 21 21 25 25 22 22 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 11 17 35 36 6 12 18 37 38 17 41 23 43 18 42 24 44 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 3 5 3 5 3 5 4 6 4 6 4 6 19 21 19 21 19 21 20 22 20 22 20 22 23 39 23 39 7 41 7 41 24 40 24 40 8 42 8 42 1 25 1 25 2 26 2 26 7 43 7 43 8 44 8 44 -6.5466 174.7944 -87.3164 153.6842 36.6536 4.1356 -176.872 82.626 -40.8495 -157.2591 0.777 -179.0167 -0.5204 179.1418 -0.2313 -179.9927 0.046 179.7906 177.7042 55.6677 -60.2636 55.5694 -66.4672 177.6015 -60.9187 177.0448 61.1135 -65.2755 56.1661 172.9713 57.4626 178.9042 -64.2905 172.7114 -65.8469 50.9583 179.4689 -58.1894 58.9818 -58.1791 64.1625 -178.6662 57.0442 179.3859 -63.4428 -62.972 118.5042 174.3467 -4.1772 59.0121 -119.5118 136.2466 -44.8749 13.464 -167.6575 -101.9569 76.9216 -22.0002 158.0643 90.4658 -89.4697 -144.0398 36.0246 -87.3218 90.761 33.9952 -147.922 160.3175 -21.5997 179.2735 -0.2685 -0.7896 179.6684 179.8225 -0.3953 -0.1145 179.6678 178.7142 -0.0807 0.592 -178.2029 -178.2127 1.5357 -0.0941 179.6543 -177.9405 1.0399 1.5961 -179.4235 179.5842 -0.7767 -1.6272 178.0118 178.5829 -1.0628 -0.3907 179.9636 -179.8918 0.3758 0.4671 -179.2653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 264 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 17201 LenP2D= 52347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.36D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00117 0.00237 0.00331 0.00379 0.00520 0.00626 0.01263 0.01515 0.01597 0.01864 0.01960 0.02036 0.02072 0.02084 0.02090 0.02116 0.02119 0.02144 0.02172 0.02194 0.02212 0.02285 0.02364 0.02690 0.03447 0.03580 0.03753 0.04227 0.04380 0.04420 0.04828 0.04905 0.05198 0.05304 0.05631 0.06961 0.07047 0.07178 0.07655 0.08087 0.08412 0.09239 0.09597 0.10996 0.11804 0.11898 0.12246 0.12487 0.13044 0.13975 0.14394 0.15891 0.15974 0.15983 0.16003 0.16021 0.16079 0.16947 0.18187 0.21880 0.22181 0.22309 0.22683 0.23260 0.23284 0.23422 0.23494 0.23530 0.24215 0.24650 0.24821 0.25008 0.25311 0.25822 0.26214 0.26865 0.28522 0.28999 0.29221 0.29319 0.29504 0.31087 0.32191 0.32258 0.32338 0.32391 0.32418 0.32475 0.32498 0.32548 0.32670 0.32747 0.32788 0.32850 0.32913 0.33160 0.33554 0.33668 0.33917 0.33987 0.34037 0.34119 0.34271 0.34469 0.35517 0.38052 0.38655 0.40975 0.41278 0.43615 0.43992 0.44260 0.45184 0.45651 0.45767 0.48595 0.50698 0.51911 0.52849 0.53231 0.53903 0.73132 0.99042 1.02832 1.32536 RFO step: Lambda=-9.73230291D-08. 1 2 3 0.00151486 0.00000299 0.00000000 0.00000070 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.44726 3.43565 2.65635 2.84288 2.64993 2.84533 2.36478 2.36852 2.57931 2.58040 2.57990 2.57783 2.91859 2.92685 2.08922 2.09404 2.93613 2.09290 2.09142 2.87494 2.08581 2.09400 2.86488 2.08375 2.09113 2.85744 2.08097 2.08487 2.85731 2.08547 2.08026 2.67974 2.68223 2.68095 2.67885 2.65615 2.06887 2.65676 2.06701 2.06967 2.07233 2.66762 2.66827 2.06924 2.06815 2.02402 2.02563 2.06585 2.06142 1.97312 1.91706 1.90822 1.90378 1.88792 1.87077 1.94132 1.91589 1.92248 1.90548 1.90628 1.87096 2.00013 1.94105 1.90622 1.86465 1.87330 1.87321 1.94463 1.92582 1.90171 1.91345 1.88155 1.89547 2.14154 1.94001 2.20121 2.14610 1.93809 2.19885 1.93796 1.79874 1.89289 1.95524 1.94118 1.93223 1.94674 1.89061 1.79450 1.94575 1.94808 1.93209 2.11273 2.11244 2.05800 2.11635 2.10662 2.06021 2.06192 2.11080 2.11045 2.05934 2.10038 2.12322 2.15623 2.02858 2.09821 2.15788 2.02004 2.10515 2.08869 2.08570 2.10880 2.09244 2.08376 2.10697 2.11556 2.04450 2.12283 2.12043 2.04560 2.11713 -0.03752 3.13376 -1.52772 2.65910 0.61018 0.01503 -3.10864 1.46770 -0.68005 -2.72572 0.00156 -3.12066 -0.00109 3.11476 -0.01290 -3.13841 0.00082 3.13539 3.13044 1.01968 -1.03655 0.99965 -1.11110 3.11585 -1.04858 3.12385 1.06762 -1.10960 1.00736 3.07158 1.02861 -3.13762 -1.07340 3.05789 -1.10833 0.95589 3.07461 -1.07877 1.00079 -1.09172 1.03808 3.11765 0.94896 3.07876 -1.12486 -0.79996 2.37256 -2.95833 0.21419 1.32016 -1.79050 1.93555 -1.18746 -0.20140 2.95878 -2.26182 0.89836 -1.43973 1.69416 0.56096 -2.58833 2.73378 -0.41552 -1.61569 1.52517 0.50029 -2.64204 2.67100 -0.47133 3.12806 -0.00739 -0.00607 -3.14151 -3.13204 -0.01056 0.00209 3.12357 3.13997 0.02217 -0.00091 -3.11871 -3.12790 -0.00315 0.01298 3.13773 -3.13471 0.00667 0.00074 -3.14107 3.13586 -0.01038 -0.02985 3.10709 3.13827 0.02359 -0.00311 -3.11779 -3.13539 0.01351 0.01083 -3.12345 -0.00001 -0.00005 -0.00001 0.00002 -0.00003 0.00006 -0.00004 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00007 0.00002 0.00002 0.00004 0.00001 -0.00001 0.00010 -0.00004 -0.00002 -0.00002 -0.00004 0.00001 0.00006 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00007 -0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 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0.00074 -0.00027 -0.00023 0.00061 0.00053 0.00051 0.00015 -0.00004 -0.00004 0.00012 -0.00004 0.00003 -0.00012 -0.00013 0.00020 0.00010 0.00012 0.00024 0.00013 0.00015 0.00023 0.00013 0.00015 0.00025 0.00004 0.00008 0.00020 0.00000 0.00003 0.00017 -0.00003 0.00000 0.00085 0.00082 0.00085 0.00090 0.00087 0.00090 0.00090 0.00088 0.00090 -0.00201 -0.00210 -0.00179 -0.00187 -0.00196 -0.00204 -0.00096 -0.00092 -0.00095 -0.00091 -0.00104 -0.00100 0.00152 0.00163 0.00141 0.00152 0.00134 0.00144 0.00198 0.00176 0.00196 0.00174 0.00204 0.00181 0.00013 0.00024 0.00002 0.00013 -0.00025 -0.00005 -0.00015 0.00006 -0.00032 -0.00041 -0.00010 -0.00018 0.00037 0.00030 0.00015 0.00008 0.00007 0.00008 -0.00004 -0.00003 -0.00005 -0.00006 0.00004 0.00003 -0.00007 -0.00024 -0.00008 -0.00025 0.00016 0.00017 0.00017 0.00018 -0.00004 -0.00010 -0.00001 0.00006 -0.00004 0.00011 -0.00002 -0.00001 0.00004 -0.00004 0.00002 -0.00002 0.00005 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 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0.00079 0.00073 0.00074 0.00068 0.00078 0.00079 0.00072 0.00046 0.00052 0.00057 0.00053 0.00059 0.00064 0.00052 0.00058 0.00063 0.00029 0.00028 0.00027 0.00025 0.00024 0.00022 0.00034 0.00033 0.00032 -0.00061 -0.00066 -0.00064 -0.00068 -0.00071 -0.00075 -0.00142 -0.00146 -0.00135 -0.00138 -0.00143 -0.00146 -0.00012 0.00001 -0.00009 0.00003 0.00001 0.00013 0.00028 0.00043 0.00027 0.00042 0.00035 0.00050 0.00019 -0.00002 0.00007 -0.00014 -0.00015 -0.00011 -0.00003 0.00002 0.00003 0.00001 -0.00012 -0.00014 0.00006 -0.00032 0.00021 -0.00016 -0.00019 -0.00009 0.00002 0.00012 0.00003 0.00003 0.00005 0.00005 0.00017 0.00015 0.00008 0.00006 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00010 -0.00001 0.00001 -0.00009 0.00012 -0.00003 0.00000 0.00005 -0.00003 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00008 0.00000 0.00001 -0.00007 0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00005 0.00000 -0.00001 -0.00008 0.00000 -0.00001 0.00004 -0.00007 0.00003 -0.00002 -0.00006 0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00000 0.00001 0.00019 -0.00002 -0.00003 0.00008 -0.00005 0.00001 0.00005 -0.00008 -0.00001 -0.00024 0.00004 0.00004 0.00017 0.00000 0.00000 -0.00021 -0.00008 -0.00003 0.00005 0.00017 0.00012 0.00013 -0.00011 -0.00016 -0.00004 0.00004 0.00014 0.00001 -0.00015 0.00015 0.00007 -0.00013 0.00006 0.00014 -0.00017 -0.00001 0.00005 -0.00003 0.00000 -0.00006 -0.00008 -0.00006 0.00017 -0.00003 0.00004 -0.00007 0.00006 0.00000 0.00010 -0.00012 0.00002 0.00000 0.00001 -0.00001 -0.00004 -0.00004 0.00009 0.00001 -0.00007 0.00006 0.00002 0.00000 -0.00002 0.00004 -0.00004 -0.00001 0.00004 -0.00007 0.00003 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00043 0.00030 0.00113 0.00110 0.00118 -0.00043 -0.00042 0.00086 0.00075 0.00077 0.00016 -0.00008 -0.00007 0.00011 -0.00024 0.00019 -0.00003 -0.00004 0.00105 0.00096 0.00091 0.00096 0.00088 0.00083 0.00101 0.00092 0.00087 0.00070 0.00056 0.00064 0.00073 0.00059 0.00067 0.00069 0.00055 0.00064 0.00114 0.00110 0.00111 0.00115 0.00111 0.00112 0.00125 0.00121 0.00122 -0.00262 -0.00275 -0.00242 -0.00255 -0.00267 -0.00280 -0.00238 -0.00238 -0.00230 -0.00229 -0.00247 -0.00246 0.00141 0.00164 0.00132 0.00155 0.00134 0.00157 0.00226 0.00219 0.00223 0.00216 0.00239 0.00232 0.00032 0.00022 0.00010 -0.00001 -0.00040 -0.00015 -0.00018 0.00007 -0.00029 -0.00040 -0.00022 -0.00033 0.00043 -0.00002 0.00036 -0.00008 -0.00012 -0.00001 -0.00002 0.00009 -0.00002 -0.00002 0.00009 0.00008 0.00011 -0.00008 0.00000 -0.00019 0.00015 0.00016 0.00016 0.00017 3.44723 3.43555 2.65634 2.84289 2.64985 2.84545 2.36475 2.36853 2.57936 2.58037 2.57992 2.57780 2.91860 2.92686 2.08923 2.09403 2.93620 2.09290 2.09142 2.87487 2.08583 2.09396 2.86485 2.08374 2.09111 2.85739 2.08097 2.08486 2.85723 2.08547 2.08025 2.67977 2.68215 2.68098 2.67883 2.65610 2.06887 2.65672 2.06702 2.06965 2.07232 2.66766 2.66830 2.06926 2.06815 2.02403 2.02581 2.06582 2.06139 1.97320 1.91701 1.90823 1.90383 1.88784 1.87076 1.94107 1.91593 1.92252 1.90565 1.90628 1.87096 1.99992 1.94097 1.90619 1.86471 1.87347 1.87333 1.94476 1.92571 1.90156 1.91341 1.88159 1.89562 2.14155 1.93985 2.20136 2.14617 1.93796 2.19890 1.93810 1.79858 1.89288 1.95529 1.94115 1.93223 1.94668 1.89052 1.79444 1.94592 1.94805 1.93213 2.11266 2.11250 2.05800 2.11645 2.10650 2.06023 2.06192 2.11081 2.11044 2.05930 2.10033 2.12330 2.15624 2.02851 2.09827 2.15789 2.02004 2.10513 2.08874 2.08566 2.10879 2.09249 2.08369 2.10700 2.11558 2.04447 2.12284 2.12044 2.04563 2.11710 -0.03709 3.13406 -1.52659 2.66019 0.61137 0.01460 -3.10906 1.46857 -0.67931 -2.72495 0.00172 -3.12074 -0.00116 3.11487 -0.01314 -3.13821 0.00079 3.13535 3.13149 1.02065 -1.03563 1.00062 -1.11022 3.11668 -1.04757 3.12477 1.06849 -1.10890 1.00792 3.07222 1.02933 -3.13703 -1.07273 3.05858 -1.10778 0.95652 3.07575 -1.07767 1.00190 -1.09057 1.03919 3.11877 0.95020 3.07997 -1.12364 -0.80259 2.36981 -2.96075 0.21164 1.31750 -1.79330 1.93316 -1.18984 -0.20370 2.95649 -2.26429 0.89590 -1.43833 1.69580 0.56228 -2.58678 2.73512 -0.41394 -1.61343 1.52735 0.50252 -2.63988 2.67339 -0.46901 3.12838 -0.00717 -0.00597 -3.14152 -3.13244 -0.01071 0.00191 3.12365 3.13968 0.02177 -0.00113 -3.11904 -3.12747 -0.00317 0.01334 3.13764 -3.13483 0.00666 0.00072 -3.14098 3.13585 -0.01041 -0.02975 3.10718 3.13838 0.02350 -0.00311 -3.11798 -3.13524 0.01367 0.01099 -3.12329 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000019 0.006923 0.001515 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.737283e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 3 4 4 5 6 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 22 23 24 25 26 23 24 13 15 14 16 13 14 21 25 22 26 10 11 27 28 12 29 30 13 31 32 14 33 34 17 35 36 18 37 38 19 21 20 22 23 39 24 40 41 42 25 26 43 44 1.8242 1.8181 1.4057 1.5044 1.4023 1.5057 1.2514 1.2534 1.3649 1.3655 1.3652 1.3641 1.5444 1.5488 1.1056 1.1081 1.5537 1.1075 1.1067 1.5214 1.1038 1.1081 1.516 1.1027 1.1066 1.5121 1.1012 1.1033 1.512 1.1036 1.1008 1.4181 1.4194 1.4187 1.4176 1.4056 1.0948 1.4059 1.0938 1.0952 1.0966 1.4116 1.412 1.095 1.0944 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 13 14 21 22 10 10 10 11 11 27 9 9 9 12 12 29 9 9 9 13 13 31 10 10 10 14 14 33 3 3 5 4 4 6 3 3 3 17 17 35 4 4 4 18 18 37 15 15 19 16 16 20 17 17 23 18 18 24 7 7 17 8 8 18 1 1 19 2 2 20 7 7 23 8 8 24 3 4 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 15 16 25 26 11 27 28 27 28 28 12 29 30 29 30 30 13 31 32 31 32 32 14 33 34 33 34 34 5 11 11 6 12 12 17 35 36 35 36 36 18 37 38 37 38 38 19 21 21 20 22 22 23 39 39 24 40 40 17 41 41 18 42 42 19 25 25 20 26 26 23 43 43 24 44 44 115.9678 116.0598 118.3644 118.1108 113.0514 109.8397 109.3331 109.0787 108.1698 107.1872 111.2292 109.7725 110.1499 109.1758 109.2219 107.1981 114.5988 111.2141 109.2182 106.8367 107.3322 107.3273 111.419 110.3414 108.9601 109.6325 107.805 108.6026 122.7012 111.1542 126.1201 122.9622 111.0443 125.9845 111.0368 103.0604 108.4548 112.0268 111.2213 110.7089 111.5401 108.3237 102.8173 111.4834 111.6168 110.7004 121.0504 121.0337 117.9144 121.2579 120.7006 118.0415 118.1391 120.9399 120.9201 117.9915 120.3426 121.6513 123.543 116.2292 120.2185 123.6373 115.7399 120.6163 119.6733 119.5016 120.8252 119.8883 119.3909 120.7203 121.2129 117.141 121.6291 121.4918 117.2042 121.3028 -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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 15 15 13 13 13 16 16 14 14 14 25 25 21 21 26 26 22 22 11 11 11 27 27 27 28 28 28 10 10 10 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 9 9 31 31 32 32 10 10 33 33 34 34 3 3 35 35 36 36 4 4 37 37 38 38 15 15 21 21 15 15 19 19 16 16 22 22 16 16 20 20 17 17 39 39 18 18 40 40 1 1 19 19 2 2 20 3 3 3 3 3 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 13 13 15 15 15 14 14 16 16 16 21 21 25 25 22 22 26 26 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 11 17 35 36 6 12 18 37 38 17 41 23 43 18 42 24 44 12 29 30 12 29 30 12 29 30 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 3 5 3 5 3 5 4 6 4 6 4 6 19 21 19 21 19 21 20 22 20 22 20 22 23 39 23 39 7 41 7 41 24 40 24 40 8 42 8 42 1 25 1 25 2 26 2 26 7 43 7 43 8 44 8 -2.1497 179.5513 -87.5318 152.3549 34.961 0.861 -178.1121 84.0933 -38.9642 -156.1723 0.0894 -178.8007 -0.0622 178.4628 -0.7393 -179.8174 0.0468 179.6448 179.361 58.4236 -59.3897 57.2759 -63.6616 178.5252 -60.079 178.9836 61.1704 -63.5756 57.7174 175.9885 58.9348 -179.7721 -61.5011 175.2041 -63.5028 54.7682 176.1619 -61.8092 57.341 -62.5511 59.4778 178.628 54.3712 176.4001 -64.4497 -45.8345 135.9376 -169.4996 12.2724 75.6398 -102.5881 110.8986 -68.0366 -11.5392 169.5256 -129.5926 51.4722 -82.4907 97.0683 32.1406 -148.3005 156.6338 -23.8073 -92.5724 87.3856 28.6644 -151.3776 153.037 -27.0051 179.2247 -0.4232 -0.3476 -179.9955 -179.4526 -0.6049 0.1198 178.9675 179.9071 1.2701 -0.0519 -178.6889 -179.2157 -0.1807 0.7436 179.7786 -179.6054 0.3823 0.0425 -179.9698 179.6718 -0.5948 -1.71 178.0234 179.8097 1.3513 -0.178 -178.6364 -179.6445 0.7739 0.6208 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 379.1095999999997 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8.532889 1.108116 2.178628 2.167293 2.792912 3.509078 4.174364 5.359733 6.555715 5.851831 7.050530 6.193505 7.180795 6.450524 7.784499 7.027276 8.003791 7.508912 8.625972 1.781633 0.000000 5.452634 6.260629 2.992932 3.337530 3.466024 3.502020 4.347987 5.548861 2.183846 1.107513 2.817835 2.184287 2.809827 2.798500 3.884877 4.508188 3.590717 4.510480 3.863516 4.708822 3.860388 4.976365 4.329465 5.313365 4.550309 5.691085 2.543595 3.095863 0.000000 7.112359 6.165616 4.198223 3.880056 4.077034 2.890450 5.784959 6.509134 2.188104 1.106730 2.830967 2.184305 3.522478 2.734055 5.328123 4.937806 5.242435 5.068305 5.640368 4.893359 5.330595 5.911091 6.056433 5.610184 6.120790 6.365617 3.100881 2.526040 1.782209 0.000000 8.297947 7.920478 3.327594 6.241521 2.588569 5.525112 6.309188 8.321110 2.203258 2.834431 1.103762 4.280062 2.122630 5.258742 4.578844 7.407720 5.177348 7.385037 6.054463 7.186601 5.362842 7.959474 6.905591 7.593781 7.008379 8.141992 3.104010 2.542044 3.156551 2.636716 0.000000 8.346842 9.435117 2.777292 6.840440 3.051298 6.570220 6.891212 9.242989 2.180960 3.524633 1.108096 4.734689 2.132331 6.024059 4.163502 8.185279 5.162954 8.336491 5.946167 8.394660 5.757405 8.784550 7.057620 8.885415 7.462218 9.284251 2.513683 2.456809 3.839559 3.816752 1.781770 0.000000 5.498738 7.674433 4.398511 2.416678 5.699633 3.325451 6.158147 6.395478 2.822521 2.195694 4.261283 1.102674 4.714986 2.153501 5.386360 3.920365 5.147478 4.729363 4.771023 5.391405 5.826957 5.352127 5.155729 6.442720 5.843918 6.867964 2.590187 3.176796 2.521590 3.100673 4.825485 4.931084 0.000000 7.178139 7.664315 5.260868 3.184390 6.071349 2.742239 7.273188 7.309456 2.766777 2.180789 4.221710 1.106576 5.140846 2.132794 6.485475 4.480219 6.410585 5.336793 6.303638 5.627432 6.902707 6.297415 6.696687 6.759947 7.169333 7.503574 3.076961 2.543141 3.092461 2.536051 4.462841 4.851580 1.794125 0.000000 5.389970 9.756487 2.055371 6.999314 3.733548 8.030012 4.589340 7.854903 4.810645 5.301933 4.438763 6.161388 3.280321 7.074275 1.101201 8.134080 2.178999 7.976344 2.734010 8.509940 3.419450 7.651977 4.108085 8.691655 4.852658 8.367942 4.220154 5.790022 4.627739 6.105156 5.335544 4.594613 5.702632 6.929725 0.000000 6.214351 8.983129 2.128656 7.373882 2.407819 7.983013 4.043237 7.703039 4.879347 5.258320 4.041221 6.455245 2.573158 7.246772 1.103265 8.399351 2.170558 7.993724 3.436898 8.236367 2.689714 7.728949 4.573071 8.205955 4.801345 7.936822 4.684596 5.885260 4.520896 5.778374 4.644253 4.318822 6.294845 7.231472 1.813581 0.000000 6.316482 5.368083 7.861380 2.128326 8.345651 2.459394 7.015943 4.591441 6.479561 5.059305 7.624561 4.052363 7.857714 2.593547 8.439230 1.103582 7.527188 2.174011 7.007296 2.715640 7.500034 3.421558 6.447398 4.092553 6.464558 4.843273 6.704660 6.755956 5.052053 5.106948 7.700018 8.579259 4.358429 4.498608 9.007992 9.205084 0.000000 4.870573 6.200846 7.623032 2.052876 8.469278 3.759403 6.493706 4.050939 6.766281 5.466546 7.927899 4.438417 7.926825 3.287940 7.975875 1.100824 6.936074 2.173568 6.122508 3.431149 7.062957 2.699406 5.410848 4.567310 5.638382 4.798546 6.715079 7.217092 5.217439 5.835703 8.224470 8.841576 4.304571 5.103751 8.389740 8.845447 1.813439 0.000000 2.942939 8.856491 3.331541 5.334954 5.127814 6.965850 3.934525 6.144903 5.111348 5.012821 5.439620 5.306091 4.544062 5.871687 2.783779 6.304381 2.192222 6.248194 1.094797 7.112287 3.436353 5.743729 2.180744 7.436519 3.445690 6.980248 4.413116 6.102848 4.210246 5.960316 6.313236 5.925200 4.606246 6.243204 2.571356 3.802790 7.298553 6.314682 0.000000 6.982312 2.957291 7.666989 3.479847 7.425969 2.573210 6.174094 3.936736 6.495944 4.959177 7.211029 4.683462 7.296672 3.308159 8.153554 2.777898 7.207012 2.185628 7.107600 1.093815 6.739465 3.431540 6.531151 2.187894 6.050288 3.449046 7.028954 6.881961 4.787709 4.574316 6.986126 8.281246 5.349861 5.234720 8.968814 8.659891 2.536310 3.783802 7.716470 0.000000 5.663159 6.840595 3.539409 6.673783 2.746611 7.122438 2.093765 5.821423 5.485418 5.165367 4.831455 6.342167 3.433483 6.626406 2.772257 7.327519 2.186071 6.532539 3.431851 6.545438 1.095220 6.170401 3.840089 6.197026 3.317787 5.824933 5.606419 6.541721 4.186544 5.404917 5.045834 5.558778 6.410162 7.273613 3.756017 2.487293 8.120642 7.875379 4.357832 7.090729 0.000000 3.210827 5.657542 7.149712 3.398365 7.837586 5.125777 4.684073 2.089692 7.231395 5.969672 8.032606 5.508301 7.555996 4.589539 7.031657 2.771062 5.693525 2.189882 4.842893 3.436218 5.576507 1.096628 3.710419 3.840933 3.631964 3.312394 7.122343 7.988069 5.267992 6.388337 8.369758 8.994548 5.295285 6.472488 7.476120 7.795667 3.770055 2.510493 5.313930 4.355849 6.476675 0.000000 2.957866 5.898511 6.098179 5.393841 6.397920 6.725482 2.104223 2.582468 7.301041 6.324942 7.518872 6.610643 6.507820 6.162663 5.403319 5.331423 3.892459 4.305781 3.449547 4.873716 3.324039 3.158139 2.193855 4.481588 1.094997 3.401087 7.194939 8.311026 5.276272 6.732180 7.860629 8.431301 6.427545 7.711978 5.936057 5.869000 6.326518 5.440361 4.362459 5.875295 4.191823 3.149015 0.000000 6.154916 2.945283 8.231600 6.103142 7.697819 6.413241 4.339009 2.103239 8.580397 7.242738 8.767601 7.515356 8.060522 6.529576 7.915978 5.398129 6.569331 3.887501 6.552086 3.446545 5.540653 3.321186 5.511050 2.190255 4.303180 1.094417 8.900840 9.395574 6.424832 7.112970 8.666323 9.841990 7.812687 8.452487 8.743710 8.162160 5.924679 5.865709 7.513732 4.364866 5.879905 4.186957 3.591332 0.000000 0.1812514 0.1238076 0.1061902 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= 293 293 293 293 293 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 20100 NPrTT= 101174 LenC2= 16898 LenP2D= 51043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.52D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2025.18734867102 -2025.14372733075 0.043621340269 -2025.43588211599 -0.292154785247 -2025.46605830177 -0.030176185771 -2025.61416533178 -0.148107030010 -2025.61864726565 -0.004481933878 -2025.61921812922 -0.000570863569 -2025.61945069414 -0.000232564913 -2025.61946487683 -0.000014182690 -2025.61961772170 -0.000152844871 -2025.61962085140 -0.000003129701 -2025.61961897545 0.000001875953 -2025.61962186605 -0.000002890602 -2025.61962196314 -0.000000097095 -2025.61962197042 -0.000000007273 -2025.61962197078 -0.000000000367 -2025.61962197085 -0.000000000065 -2025.61962197082 0.000000000024 -2025.61962197 18 2.019259827704e+03 -1.024328661678e+04 3.460148741698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31055782e+00 -1.27795927e+00 -9.94205023e-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 39 40 41 42 43 44 17 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013782683 -0.030633081 -0.025693854 0.003442409 0.011029683 0.048372964 0.009402284 -0.009727785 -0.018004670 0.008222872 -0.005153281 -0.017728430 -0.022408496 0.030570722 0.059275139 -0.011543937 -0.015650314 0.067026114 -0.004679723 0.008099878 0.001855138 -0.002639687 0.005830725 -0.006620413 0.001349672 -0.004333590 -0.006041631 0.001622448 -0.000644083 0.006479252 0.013489746 -0.009401669 0.011103496 0.007607042 -0.001005434 -0.005558872 0.021144146 -0.027195174 -0.036967861 0.012930797 0.007276388 -0.057967778 0.011165501 0.007712653 -0.003425544 -0.011310649 -0.008568564 -0.004416350 0.001428575 0.009063259 0.004316501 -0.006991019 -0.005198243 -0.005595973 0.005022004 -0.003853516 -0.000825276 0.001661890 -0.006807927 0.006035530 0.000275141 0.002749431 0.000722878 -0.006143471 0.000808179 -0.001751326 0.009891470 0.029307545 0.009532271 -0.003772460 -0.000758133 -0.031215627 -0.005968152 0.003474879 -0.001252373 -0.001189922 0.003453673 -0.001730242 0.000344339 -0.000754989 0.002239831 -0.001028790 0.000186496 0.001057927 0.000448688 -0.001259677 -0.001705981 0.000696771 0.000365080 -0.002657324 -0.002149434 0.002960517 -0.004591195 -0.003844042 0.002586133 -0.000598298 -0.003056429 -0.002600632 0.007176738 0.000289947 0.001297961 0.003141915 -0.003255795 0.004360075 0.003021398 -0.002267319 0.001214671 -0.003320452 -0.001335058 0.002184074 -0.000099883 -0.004521040 0.002253467 0.004825625 -0.000668297 0.000468350 -0.000530137 -0.001507435 0.001305543 -0.001564069 0.000525978 -0.000915502 0.000252516 -0.000869912 -0.000875949 0.002185274 0.003346922 -0.001267507 0.000848029 0.000625109 -0.001954335 0.000395027 0.067026114 0.013789281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2025.65485653258 -2025.65488716580 -0.000030633219 -2025.65488722623 -0.000000060425 -2025.65488734609 -0.000000119862 -2025.65488743446 -0.000000088374 -2025.65488744072 -0.000000006253 -2025.65488744124 -0.000000000522 -2025.65488744131 -0.000000000075 -2025.65488744130 0.000000000012 -2025.65488744 9 2.017908200346e+03 -9.957453177499e+03 3.318154523454e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 314414 IEndB= 314414 NGot= 939524096 MDV= 939323979 LenX= 939323979 LenY= 939226194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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2.764692 2.912220 2.948193 2.931091 2.959072 2.956600 2.916451 2.979999 2.995875 2.948963 2.754327 2.766383 3.145442 2.806197 2.899825 2.724707 3.087871 2.997532 2.983760 2.820316 2.884725 3.008150 2.959935 2.906498 2.895143 2.764453 2.953582 2.865014 2.841379 2.981820 2.875276 3.555404 3.732535 3.157108 5.148449 5.156164 5.200742 5.177560 16.517885 16.517060 16.569908 16.514664 16.577224 16.523201 34.867399 34.868112 57.406816 57.405142 57.408048 57.403730 57.411480 57.411228 57.411077 57.397093 57.396508 57.400282 57.400192 57.400432 57.390866 57.392939 57.385921 57.372281 57.386442 57.386190 80.069363 80.069799 105.848074 105.847691 105.842758 105.842661 561.936448 561.936804 2.017908200346D+03 PT26109.200S 2017-11-22T00:34:28.000+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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.009456 0.011238 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74384 1.22401 0.97474 1.01014 1.08944 0.93111 1.79759 1.80042 1.78933 0.22762 0.22785 0.22845 0.85838 0.88975 0.75132 0.85983 0.93517 0.71708 0.74384 1.22401 0.97478 1.01007 1.09090 0.93026 1.80228 1.80323 1.78182 0.22776 0.22713 0.22891 0.91280 0.93095 0.65732 0.96857 0.95994 0.56673 1.13245 0.85923 0.95334 0.90278 1.24467 1.09293 1.06468 0.47549 0.31198 0.22053 1.13247 0.85919 0.95790 0.89554 0.99839 1.23183 1.16723 0.20799 0.45596 0.33659 1.13254 0.85914 0.97618 0.85818 1.01874 1.15799 1.19951 0.37625 0.30050 0.36133 1.13252 0.85916 0.97453 0.85897 1.26397 1.03738 1.07768 0.39944 0.37754 0.27068 1.15982 0.83026 0.89583 0.75127 0.98764 0.88452 1.03276 -0.02035 0.28586 0.18957 1.15980 0.83029 0.89226 0.75659 0.83448 1.07733 0.99917 0.28142 0.17232 0.02118 1.17429 0.81426 0.72418 0.62940 0.85684 0.88547 0.91504 0.06254 0.13852 0.15415 1.17429 0.81425 0.72504 0.63097 0.85787 0.88988 0.90876 0.06769 0.14678 0.16931 1.17425 0.81417 0.72509 0.67104 0.91818 0.83661 0.93066 0.17768 0.07046 0.19149 1.17424 0.81417 0.72587 0.66533 0.84314 0.91214 0.93368 0.07150 0.16019 0.18009 1.17470 0.81391 0.81087 0.26028 0.71530 0.91802 0.78396 0.16497 0.03573 0.04961 1.17469 0.81384 0.81041 0.26270 0.90570 0.71477 0.79907 0.03137 0.15016 0.06302 1.17439 0.81409 0.74136 0.72319 0.90842 0.73579 0.95445 0.11484 0.10060 0.20422 1.17439 0.81409 0.74136 0.72171 0.67731 0.94035 0.98112 0.05930 0.13480 0.22982 1.17439 0.81401 0.76007 0.36844 0.89703 0.80755 0.88741 -0.17854 0.13193 -0.12314 1.17439 0.81400 0.76006 0.37031 0.78600 0.89647 0.90962 0.21399 -0.14641 -0.24128 1.17440 0.81401 0.75772 0.51856 0.91025 0.79241 0.90950 -0.02411 0.21418 0.17732 1.17441 0.81397 0.75931 0.53862 0.75120 0.92787 0.92940 0.18085 0.08104 0.07162 1.17442 0.81405 0.76554 0.55380 0.87041 0.78456 0.92745 0.15796 0.20753 0.20099 1.17441 0.81407 0.76426 0.53991 0.76025 0.86248 0.96247 0.20667 0.14397 0.21342 1.17451 0.81393 0.75248 0.63766 0.90537 0.83155 0.80065 -0.06290 0.19504 0.01177 1.17450 0.81393 0.75167 0.64814 0.82773 0.94861 0.76378 0.23329 -0.03927 -0.04976 1.17443 0.81405 0.76983 0.51934 0.97531 0.77306 0.83362 0.15675 0.17749 0.13280 1.17442 0.81410 0.76845 0.50536 0.77047 0.94862 0.86455 0.19669 0.14779 0.12897 0.51154 0.26569 0.51319 0.28226 0.51306 0.25903 0.51145 0.26086 0.50773 0.25141 0.50596 0.25378 0.50928 0.25306 0.50673 0.26991 0.51341 0.25568 0.50722 0.24843 0.50803 0.24795 0.51295 0.25606 0.51007 0.21832 0.50521 0.18983 0.51188 0.20453 0.51364 0.22424 0.50659 0.19356 0.51156 0.21864 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 39 40 41 42 43 44 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.056086 -0.041308 -0.258089 -0.243091 -0.240367 -0.251891 0.002821 -0.024848 -0.354691 -0.384833 -0.509627 -0.480335 0.272647 0.274267 -0.471350 -0.474238 0.460858 0.462838 -0.244247 -0.228284 -0.456717 -0.441900 -0.060060 -0.072620 -0.326690 -0.319421 0.222769 0.204556 0.227905 0.227693 0.240860 0.240263 0.237661 0.223363 0.230914 0.244348 0.244027 0.230992 0.271607 0.304955 0.283587 0.262122 0.299848 0.269794 0.00000 1.28031513e+00 -1.17527196e+00 -1.23599975e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2542 -2.9872 -3.1416 5.4206 -152.9880 -166.3561 -174.3497 2.6186 -2.5621 -0.1891 11.5766 -1.7915 -9.7851 2.6186 -2.5621 -0.1891 152.6563 -47.3921 -29.8560 53.6442 -46.5878 -27.8986 47.8851 -14.6709 -25.0089 -42.8265 -7380.5512 -4008.1051 -3542.5375 -167.0824 404.6598 -184.4477 564.1206 396.8433 509.2875 -1749.2171 -1856.8509 -1289.4859 108.7806 117.0496 -76.7212 0 -2025.6548874 4.459E-9 1.933E-5 8.606907,-1.3319042,-7.2750028,1.9468382,-1.9048656,-0.1406164 C01 [X(C18H18Cl2N2O4)] 1.2803151 -1.175272 -1.2359998 @ -0.000001165 0.000012760 0.000013532 0.000003855 0.000001434 -0.000045176 -0.000007567 -0.000013147 0.000013995 0.000068323 -0.000002798 0.000032744 -0.000007572 -0.000030155 -0.000030029 -0.000003542 -0.000005339 -0.000012452 -0.000034781 0.000012208 -0.000014113 0.000000926 0.000008371 0.000020284 0.000010176 0.000002979 0.000003698 -0.000010011 0.000018495 0.000002313 0.000005497 -0.000017361 -0.000048881 -0.000011968 -0.000015558 -0.000019073 0.000003099 0.000034370 0.000041968 -0.000010639 0.000007939 -0.000016243 -0.000026112 0.000018935 -0.000007470 -0.000090465 0.000021522 0.000021308 0.000012546 0.000032115 0.000013763 0.000021780 -0.000003782 -0.000010736 -0.000039693 -0.000004220 -0.000011672 -0.000001730 0.000017274 0.000010263 0.000052196 -0.000045217 -0.000025995 -0.000027987 -0.000029288 -0.000005313 0.000051446 -0.000012238 -0.000017351 0.000001418 -0.000016802 0.000039605 0.000005688 0.000008469 0.000027572 0.000004966 0.000011298 -0.000016857 -0.000006186 -0.000003808 0.000000457 -0.000001386 -0.000001116 0.000000684 0.000005454 0.000005630 0.000004168 -0.000001284 -0.000005046 -0.000002059 0.000000575 -0.000007420 0.000004603 0.000000864 -0.000000678 0.000000600 -0.000000554 -0.000000433 0.000000714 0.000005695 0.000004358 0.000016639 0.000007668 -0.000008523 0.000005772 -0.000001678 -0.000010344 0.000008532 0.000008586 -0.000000465 -0.000004921 0.000010648 0.000000738 -0.000004291 0.000000348 -0.000000587 -0.000000286 -0.000000450 -0.000005346 -0.000003685 -0.000004790 0.000012752 0.000002555 0.000008144 0.000004945 0.000001135 -0.000001638 0.000001947 0.000005887 0.000001304 0.000001135 0.000003811 379.1095999999997 AuxInfo=1/0/N:9,10,11,12,19,20,21,22,25,26,15,16,17,18,23,24,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:44ClClOOO1O1N2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s5s11;s4s6s12;s3;s4;s15;s16;s17;s18;s7s17;s8s18;s1s19;s2s20;s7s23;s8s24;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216822 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H18Cl2N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.1095999999997 0 1 AuxInfo=1/0/N:9,10,11,12,19,20,21,22,25,26,15,16,17,18,23,24,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:44ClClOOO1O1N2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s5s11;s4s6s12;s3;s4;s15;s16;s17;s18;s7s17;s8s18;s1s19;s2s20;s7s23;s8s24;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23175.inp" -scrdir="/scratch/" chk=000216822-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 000216822 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 35 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000216 0.000052 0.088867 0.025827 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.156147e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2595.7356557551 312 720 312 103 103 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 44 44 44 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 0 0 0 0 0 0 379.1095999999997 AuxInfo=1/0/N:9,10,11,12,19,20,21,22,25,26,15,16,17,18,23,24,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:44ClClOOO1O1N2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s5s11;s4s6s12;s3;s4;s15;s16;s17;s18;s7s17;s8s18;s1s19;s2s20;s7s23;s8s24;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.066714 0.000000 5.900774 8.638922 0.000000 4.918337 6.032476 5.907317 0.000000 7.204260 7.720338 2.332938 6.747625 0.000000 6.975610 5.235034 6.461172 2.334498 6.647158 0.000000 4.086411 5.988055 4.605603 5.764502 4.487232 6.648446 0.000000 4.390175 4.080283 7.443509 4.544591 7.514975 5.514343 3.978140 0.000000 7.023636 8.132364 2.876808 4.735947 3.671861 4.567714 6.184242 7.713505 0.000000 6.319817 6.712340 3.482976 3.442088 3.958839 3.158333 5.449961 6.367652 1.544450 0.000000 7.624426 8.338426 2.415359 5.939815 2.474873 5.625649 6.023802 8.197490 1.548823 2.580203 0.000000 6.148702 7.001585 4.590566 2.406561 5.450207 2.470265 6.207279 6.320388 2.556802 1.553731 3.952161 0.000000 6.817221 8.065201 1.405681 6.098532 1.251388 6.138899 4.820759 7.564619 2.583612 3.154353 1.521354 4.571612 0.000000 6.004995 5.891058 5.628715 1.402284 6.204243 1.253368 6.109657 5.326124 3.902527 2.536302 5.115452 1.516032 5.543461 0.000000 5.349638 8.789565 1.504387 6.520011 2.757151 7.342232 3.826432 7.190431 4.314628 4.643076 3.809224 5.672825 2.467999 6.492309 0.000000 5.215702 5.351050 7.152991 1.505683 7.766070 2.762192 6.106559 3.822978 6.120693 4.715183 7.222345 3.802565 7.281072 2.467507 7.601494 0.000000 4.111534 7.745355 2.486510 5.730989 3.363305 6.766055 2.453280 5.772429 4.747162 4.578936 4.535875 5.436460 3.244245 5.930657 1.512090 6.609461 0.000000 4.984069 4.107302 7.083210 2.495002 7.362253 3.305148 5.149283 2.453054 6.458390 4.977613 7.293330 4.507843 7.111943 3.219608 7.322802 1.512024 6.165444 0.000000 2.800374 7.969617 3.278670 5.169286 4.625789 6.650816 2.839786 5.349141 5.132433 4.823687 5.317232 5.285076 4.265419 5.672963 2.551322 6.001506 1.418055 5.701518 0.000000 6.127509 2.798088 7.417040 3.380866 7.258722 3.190947 5.382316 2.843166 6.643109 5.108419 7.306932 4.895737 7.177622 3.571823 7.716414 2.554421 6.624278 1.418697 6.442969 0.000000 4.569115 6.774859 3.408943 5.980446 3.319102 6.751093 1.364911 5.141756 5.355519 4.924075 4.991309 5.897521 3.652709 6.127563 2.552249 6.622492 1.419373 5.879727 2.431058 6.102440 0.000000 4.003185 4.562302 7.111823 3.326816 7.486199 4.593605 4.456108 1.365225 7.044515 5.670121 7.760368 5.344847 7.315249 4.282975 7.062616 2.546454 5.732301 1.417588 5.127933 2.431699 5.397810 0.000000 1.824211 7.265797 4.510631 4.881835 5.519020 6.518524 2.419737 4.170369 5.990552 5.345636 6.298008 5.612524 5.298565 5.626343 3.822284 5.382551 2.422096 4.890100 1.405576 5.715370 2.745476 4.056938 0.000000 6.372305 1.818070 7.738729 4.589094 7.284916 4.423396 4.961880 2.422167 7.362368 5.883124 7.779259 5.959882 7.434192 4.783016 7.829847 3.823406 6.648336 2.421049 6.610867 1.405895 5.856736 2.744982 5.778601 0.000000 2.802986 6.255807 5.045291 5.212967 5.449891 6.522511 1.365488 3.344874 6.459837 5.634462 6.597364 6.065476 5.519709 5.854900 4.309353 5.455126 2.797979 4.591362 2.449868 5.153217 2.344869 3.663027 1.411646 4.901494 0.000000 5.600257 2.796206 7.740184 5.048878 7.407809 5.433005 4.250670 1.364129 7.851783 6.453313 8.198936 6.578502 7.614024 5.522074 7.566949 4.304456 6.231685 2.793359 6.094284 2.449168 5.374105 2.340871 5.067744 1.411988 4.041521 0.000000 6.510709 8.765561 2.558435 4.768457 4.043606 5.096780 6.189628 7.832857 1.105566 2.183257 2.177275 2.777101 2.825392 4.206970 3.951234 6.229965 4.453316 6.660665 4.643952 7.061115 5.324901 7.102853 5.616111 7.809078 6.308845 8.152544 0.000000 7.953402 8.683254 3.884159 5.173538 4.548241 4.703636 7.253577 8.532889 1.108117 2.178628 2.167293 2.792912 3.509078 4.174364 5.359733 6.555714 5.851830 7.050530 6.193504 7.180795 6.450525 7.784499 7.027276 8.003791 7.508912 8.625972 1.781633 0.000000 5.452633 6.260630 2.992931 3.337530 3.466023 3.502021 4.347986 5.548861 2.183846 1.107513 2.817834 2.184287 2.809827 2.798501 3.884876 4.508188 3.590716 4.510481 3.863515 4.708822 3.860388 4.976365 4.329464 5.313366 4.550309 5.691085 2.543595 3.095863 0.000000 7.112359 6.165616 4.198223 3.880056 4.077034 2.890450 5.784959 6.509134 2.188105 1.106730 2.830967 2.184306 3.522478 2.734056 5.328124 4.937806 5.242435 5.068306 5.640368 4.893359 5.330596 5.911091 6.056433 5.610184 6.120791 6.365618 3.100881 2.526040 1.782210 0.000000 8.297946 7.920479 3.327594 6.241521 2.588569 5.525112 6.309188 8.321110 2.203258 2.834431 1.103762 4.280062 2.122630 5.258742 4.578845 7.407720 5.177347 7.385038 6.054462 7.186601 5.362843 7.959475 6.905591 7.593781 7.008380 8.141992 3.104009 2.542044 3.156551 2.636716 0.000000 8.346841 9.435117 2.777292 6.840440 3.051298 6.570219 6.891212 9.242989 2.180960 3.524632 1.108095 4.734688 2.132332 6.024059 4.163503 8.185278 5.162954 8.336491 5.946167 8.394660 5.757406 8.784549 7.057619 8.885415 7.462218 9.284251 2.513682 2.456809 3.839559 3.816751 1.781769 0.000000 5.498738 7.674434 4.398511 2.416678 5.699633 3.325451 6.158147 6.395478 2.822521 2.195694 4.261283 1.102673 4.714986 2.153501 5.386360 3.920365 5.147478 4.729364 4.771024 5.391405 5.826957 5.352128 5.155729 6.442721 5.843919 6.867965 2.590188 3.176796 2.521590 3.100674 4.825485 4.931083 0.000000 7.178139 7.664316 5.260867 3.184390 6.071349 2.742239 7.273188 7.309456 2.766777 2.180789 4.221710 1.106576 5.140846 2.132794 6.485475 4.480219 6.410585 5.336793 6.303638 5.627432 6.902707 6.297415 6.696687 6.759948 7.169333 7.503574 3.076961 2.543141 3.092462 2.536051 4.462840 4.851579 1.794125 0.000000 5.389969 9.756487 2.055370 6.999313 3.733548 8.030012 4.589340 7.854903 4.810644 5.301933 4.438763 6.161387 3.280321 7.074275 1.101201 8.134080 2.178998 7.976344 2.734009 8.509939 3.419450 7.651977 4.108084 8.691655 4.852658 8.367942 4.220154 5.790022 4.627738 6.105156 5.335544 4.594613 5.702632 6.929724 0.000000 6.214351 8.983130 2.128657 7.373882 2.407819 7.983013 4.043238 7.703039 4.879347 5.258320 4.041221 6.455245 2.573158 7.246773 1.103266 8.399351 2.170558 7.993725 3.436898 8.236366 2.689715 7.728949 4.573071 8.205956 4.801345 7.936823 4.684596 5.885261 4.520896 5.778375 4.644253 4.318822 6.294845 7.231472 1.813581 0.000000 6.316481 5.368084 7.861379 2.128325 8.345651 2.459394 7.015942 4.591440 6.479560 5.059305 7.624560 4.052363 7.857714 2.593546 8.439229 1.103582 7.527188 2.174011 7.007296 2.715641 7.500034 3.421558 6.447397 4.092553 6.464558 4.843273 6.704660 6.755956 5.052053 5.106948 7.700018 8.579258 4.358428 4.498608 9.007991 9.205083 0.000000 4.870573 6.200846 7.623032 2.052877 8.469278 3.759403 6.493706 4.050939 6.766281 5.466546 7.927900 4.438418 7.926825 3.287940 7.975875 1.100824 6.936074 2.173569 6.122509 3.431149 7.062957 2.699406 5.410848 4.567309 5.638382 4.798546 6.715080 7.217092 5.217440 5.835704 8.224471 8.841576 4.304571 5.103752 8.389740 8.845448 1.813439 0.000000 2.942938 8.856490 3.331541 5.334953 5.127814 6.965849 3.934524 6.144902 5.111348 5.012821 5.439620 5.306090 4.544062 5.871687 2.783779 6.304380 2.192223 6.248194 1.094797 7.112286 3.436353 5.743728 2.180744 7.436519 3.445690 6.980248 4.413116 6.102848 4.210245 5.960316 6.313236 5.925200 4.606246 6.243204 2.571356 3.802790 7.298553 6.314682 0.000000 6.982312 2.957291 7.666989 3.479847 7.425969 2.573210 6.174094 3.936736 6.495944 4.959178 7.211029 4.683463 7.296672 3.308159 8.153554 2.777899 7.207012 2.185628 7.107600 1.093815 6.739465 3.431541 6.531151 2.187893 6.050288 3.449046 7.028954 6.881961 4.787710 4.574316 6.986126 8.281245 5.349862 5.234721 8.968814 8.659892 2.536311 3.783802 7.716470 0.000000 5.663158 6.840595 3.539409 6.673782 2.746612 7.122438 2.093765 5.821423 5.485418 5.165367 4.831455 6.342167 3.433482 6.626406 2.772256 7.327518 2.186071 6.532539 3.431850 6.545437 1.095220 6.170400 3.840088 6.197026 3.317787 5.824933 5.606419 6.541721 4.186543 5.404917 5.045835 5.558778 6.410162 7.273613 3.756017 2.487294 8.120641 7.875379 4.357832 7.090729 0.000000 3.210827 5.657542 7.149712 3.398365 7.837586 5.125777 4.684072 2.089691 7.231394 5.969672 8.032606 5.508302 7.555996 4.589538 7.031657 2.771063 5.693526 2.189882 4.842894 3.436218 5.576507 1.096627 3.710420 3.840933 3.631964 3.312394 7.122344 7.988070 5.267992 6.388337 8.369759 8.994548 5.295286 6.472488 7.476120 7.795667 3.770055 2.510493 5.313930 4.355849 6.476675 0.000000 2.957865 5.898511 6.098179 5.393841 6.397921 6.725482 2.104222 2.582469 7.301041 6.324942 7.518873 6.610643 6.507821 6.162663 5.403319 5.331424 3.892460 4.305782 3.449547 4.873716 3.324038 3.158140 2.193855 4.481589 1.094997 3.401088 7.194940 8.311027 5.276273 6.732181 7.860630 8.431302 6.427546 7.711978 5.936056 5.869000 6.326518 5.440362 4.362459 5.875295 4.191823 3.149015 0.000000 6.154916 2.945282 8.231600 6.103142 7.697818 6.413240 4.339009 2.103239 8.580397 7.242737 8.767601 7.515355 8.060522 6.529575 7.915977 5.398129 6.569331 3.887500 6.552086 3.446545 5.540652 3.321186 5.511049 2.190255 4.303179 1.094417 8.900840 9.395573 6.424832 7.112970 8.666323 9.841989 7.812687 8.452487 8.743709 8.162160 5.924679 5.865709 7.513731 4.364866 5.879904 4.186957 3.591332 0.000000 C18H18Cl2N2O4 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 0 0 0 0 0 0 379.1095999999997 AuxInfo=1/0/N:9,10,11,12,19,20,21,22,25,26,15,16,17,18,23,24,13,14,1,2,7,8,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,21.2,22.2,23.1,24.1/rA:44ClClOOO1O1N2N2CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s3s5s11;s4s6s12;s3;s4;s15;s16;s17;s18;s7s17;s8s18;s1s19;s2s20;s7s23;s8s24;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s16;s16;s19;s20;s21;s22;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1812514 0.1238076 0.1061902 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= 20100 NPrTT= 101174 LenC2= 16898 LenP2D= 51043. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 312 RedAO= T EigKep= 1.52D-03 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 296 296 296 296 296 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -2025.23652564412 -2025.08907280770 0.147452836412 -2025.43281266498 -0.343739857271 -2025.44948144313 -0.016668778157 -2025.64522498097 -0.195743537842 -2025.65302150819 -0.007796527212 -2025.65436179262 -0.001340284431 -2025.65472336586 -0.000361573248 -2025.65475047329 -0.000027107424 -2025.65484074541 -0.000090272122 -2025.65484166550 -0.000000920087 -2025.65484160879 0.000000056707 -2025.65484436494 -0.000002756147 -2025.65484463586 -0.000000270918 -2025.65484464291 -0.000000007056 -2025.65484464340 -0.000000000489 -2025.65484464342 -0.000000000016 -2025.65484464348 -0.000000000058 -2025.65484464 18 2.017908448782e+03 -9.957453916469e+03 3.318154967288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 314926 IEndB= 314926 NGot= 939524096 MDV= 939323467 LenX= 939323467 LenY= 939225682 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523340 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.15D-14 1.00D-09 XBig12= 4.49D+02 5.08D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.15D-14 1.00D-09 XBig12= 1.65D+02 1.79D+00. 132 vectors produced by pass 2 Test12= 2.15D-14 1.00D-09 XBig12= 1.33D+00 1.08D-01. 132 vectors produced by pass 3 Test12= 2.15D-14 1.00D-09 XBig12= 1.08D-03 2.06D-03. 111 vectors produced by pass 4 Test12= 2.15D-14 1.00D-09 XBig12= 1.77D-07 2.91D-05. 11 vectors produced by pass 5 Test12= 2.15D-14 1.00D-09 XBig12= 1.33D-11 2.56D-07. 3 vectors produced by pass 6 Test12= 2.15D-14 1.00D-09 XBig12= 3.21D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 653 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 225.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.117 -23.402 217.630 -9.742 -18.074 240.198 352.890 -32.989 400.809 -48.709 -66.675 521.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7717.300S 2017-11-22T01:06:51.000+01:00 -100.71859 -100.71364 -18.81953 -18.81933 -18.77361 -18.77257 -14.02146 -14.01837 -10.04088 -10.03999 -9.98515 -9.98332 -9.97815 -9.97661 -9.95837 -9.95478 -9.95351 -9.95118 -9.94853 -9.94820 -9.94734 -9.94300 -9.92652 -9.92332 -9.91535 -9.91375 -9.19745 -9.19254 -7.02323 -7.01845 -7.00957 -7.00908 -7.00456 -7.00410 -1.01836 -1.01762 -0.94188 -0.94088 -0.88788 -0.88585 -0.80495 -0.80262 -0.76470 -0.76152 -0.75036 -0.71720 -0.70415 -0.70044 -0.67054 -0.65841 -0.62313 -0.59279 -0.58874 -0.57555 -0.56921 -0.55113 -0.51640 -0.51427 -0.48453 -0.48237 -0.47761 -0.47490 -0.45587 -0.44751 -0.44466 -0.43820 -0.43414 -0.42607 -0.41789 -0.41604 -0.40656 -0.40287 -0.39089 -0.38835 -0.38387 -0.38212 -0.38027 -0.37716 -0.37616 -0.36588 -0.35948 -0.34986 -0.34694 -0.33926 -0.32740 -0.32026 -0.31588 -0.31380 -0.31226 -0.30722 -0.30326 -0.28584 -0.28076 -0.27825 -0.27480 -0.26962 -0.26836 -0.24474 -0.24141 -0.23823 -0.23695 -0.22287 -0.21551 -0.08680 -0.08249 -0.07241 -0.07091 -0.05956 -0.05889 -0.03010 -0.02377 0.03111 0.03379 0.06583 0.06852 0.07941 0.08449 0.09469 0.09628 0.10135 0.10334 0.10845 0.11217 0.12542 0.12559 0.12822 0.13604 0.13864 0.14103 0.14538 0.14778 0.15017 0.15264 0.15665 0.15870 0.16331 0.16815 0.17914 0.18147 0.18666 0.19034 0.20375 0.20709 0.21223 0.22088 0.22590 0.23137 0.23367 0.23823 0.24247 0.24535 0.25628 0.25959 0.26893 0.27052 0.27602 0.28058 0.28463 0.28831 0.29440 0.30784 0.30998 0.31265 0.32241 0.32295 0.32846 0.33648 0.34158 0.34301 0.34908 0.35060 0.35837 0.36561 0.36657 0.37291 0.37406 0.38038 0.38192 0.38654 0.39330 0.40294 0.40431 0.41102 0.41567 0.41961 0.42319 0.43711 0.44201 0.44916 0.45517 0.45922 0.46900 0.47894 0.47918 0.48668 0.49570 0.50206 0.51692 0.52268 0.53474 0.54832 0.55257 0.56258 0.58902 0.59872 0.60368 0.60944 0.61354 0.62493 0.63156 0.63278 0.63578 0.66413 0.67140 0.68304 0.68938 0.69767 0.70762 0.70948 0.71101 0.72268 0.73321 0.74860 0.75838 0.76363 0.77816 0.78644 0.81077 0.81657 0.82891 0.83629 0.84327 0.84896 0.85801 0.88476 0.89135 0.90195 0.90403 0.92268 0.92955 0.93886 0.94151 0.95722 0.96907 0.97975 0.98440 0.98892 0.99803 1.01941 1.02406 1.05209 1.06998 1.07878 1.08920 1.09695 1.11676 1.13148 1.13611 1.15656 1.16603 1.20074 1.20500 1.21417 1.23719 1.25569 1.28251 1.28579 1.30291 1.32288 1.33717 1.34798 1.45358 1.46685 1.49614 1.67104 1.68285 1.73146 1.73635 5.86628 5.87083 5.89404 5.89659 5.89822 5.90557 8.80513 8.80985 22.28742 22.30466 22.36125 22.42700 22.47216 22.47362 22.54449 22.56684 22.56995 22.58186 22.58558 22.60689 22.62341 22.63288 22.64727 22.65310 22.70586 22.70781 31.50027 31.50485 41.49808 41.50159 41.52826 41.53432 217.70850 217.71374 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 39 40 41 42 43 44 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.056016 -0.041331 -0.258086 -0.243170 -0.240384 -0.252009 0.002949 -0.024903 -0.354766 -0.384730 -0.509537 -0.480302 0.272644 0.274587 -0.471280 -0.474309 0.460926 0.462860 -0.244367 -0.228450 -0.456689 -0.441861 -0.060217 -0.072577 -0.326858 -0.319400 0.222782 0.204556 0.227873 0.227660 0.240823 0.240230 0.237639 0.223336 0.230883 0.244346 0.244022 0.230991 0.271646 0.305059 0.283587 0.262122 0.299932 0.269789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Cl Cl O O O O N N C C C C C C C C C C C C C C C C C C -0.056016 -0.041331 -0.258086 -0.243170 -0.240384 -0.252009 0.002949 -0.024903 0.072572 0.070802 -0.028485 -0.019327 0.272644 0.274587 0.003950 0.000704 0.460926 0.462860 0.027279 0.076609 -0.173102 -0.179739 -0.060217 -0.072577 -0.026926 -0.049611 0.00000 1.31494859e+00 -5.25424259e-01 -1.59495070e+00 2.20117426e+02 -2.34020411e+01 2.17629928e+02 -9.74217089e+00 -1.80738377e+01 2.40198395e+02 -9.7919 -0.0012 -0.0008 -0.0006 3.6025 6.4115 13.9395 16.7536 21.8619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7076 16.7021 21.7945 27.7610 31.0914 44.2969 55.1285 65.4253 67.2134 69.4818 95.2991 123.6079 151.2754 162.7811 171.6471 178.5322 188.5376 193.9554 212.2069 255.1123 268.0904 284.1144 286.1905 308.8983 353.9640 363.9722 381.8911 391.0879 395.3073 415.4431 442.3920 453.9852 468.8332 504.7353 508.5214 559.5598 586.9386 618.9914 640.9293 645.4611 669.2092 675.0575 693.0194 717.4588 718.9538 746.7650 760.7852 791.2419 846.2149 856.4231 857.4625 872.1935 893.0716 900.0247 912.1138 917.2003 922.1800 930.2822 939.6134 942.7788 981.6840 983.0712 993.7266 1002.9937 1005.8332 1035.7049 1045.8283 1071.5232 1086.1102 1091.6825 1106.3372 1134.8945 1135.9498 1162.9938 1194.4432 1212.1841 1228.1341 1229.2303 1234.1745 1237.8847 1266.0457 1276.6497 1297.7247 1306.1357 1310.1264 1317.3432 1319.0688 1326.6120 1329.5827 1347.8559 1352.1643 1361.1725 1412.7682 1418.0645 1430.3469 1432.2656 1445.1502 1451.4897 1457.0129 1457.6791 1463.2493 1478.1321 1536.8628 1540.2039 1575.8571 1577.0575 1635.7123 1639.3988 2982.4374 2990.5688 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1.1066 1.0921 1.0911 1.0954 1.0948 1.0937 1.0943 0.0008 0.0012 0.0032 0.0039 0.0054 0.0067 0.0105 0.0185 0.0204 0.0254 0.0142 0.0378 0.0681 0.1068 0.0880 0.1277 0.0908 0.0900 0.0950 0.1867 0.1805 0.1885 0.2100 0.2043 0.2600 0.2269 0.3731 0.3641 0.6569 0.3135 0.5329 0.5632 0.5780 0.7372 0.7341 0.9242 1.0683 1.0976 0.9871 0.9631 1.7535 1.7138 1.5143 0.7479 0.7503 0.4828 1.0787 1.3105 1.0044 1.2169 1.8532 1.1001 0.8469 0.8921 1.1239 1.7511 0.9512 0.7121 0.8290 0.7960 1.1175 1.1147 1.4032 3.0768 2.9484 1.9968 1.7979 1.3650 1.7447 1.7708 1.6440 1.6851 1.6600 2.1022 1.1560 1.5804 1.2348 1.3177 1.4875 1.3446 1.2046 1.2727 1.0968 7.3788 4.0236 1.5090 1.3304 1.4152 1.3738 1.3678 1.3994 1.6184 2.5004 2.4973 2.9098 3.0515 1.3299 1.3618 1.3883 1.3926 1.3536 1.4145 8.4188 8.8046 9.2631 9.0933 15.4718 15.9940 5.5592 5.5900 5.6401 5.6607 5.9651 5.7623 5.7608 6.0804 6.1341 6.2080 6.3292 6.3343 6.3095 6.3753 6.4157 6.4294 6.4318 6.4927 0.2117 0.1762 0.0884 0.0949 0.1831 1.6539 1.2051 0.3396 1.3852 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