Gaussian 09 GINC-KIMIK2064 CBGUSER 000289373 EM64L-G09RevD.01 13-Apr-2018 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 384.21189999999973 0 1 AuxInfo=1/0/N:29,28,21,22,20,25,26,19,14,13,17,15,24,12,11,18,16,27,23,9,10,3,2,6,5,7,8,4,1/E:(3,4)(6,7)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1OO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;;s11;s14;s2s9s13;;s3s13s17;s12;s15s19;s17;s17;s1s5s12;s10;s21s24;s22s24;s4s6s15;s1;s4;s13;s13;s14;s9;s19;s20;s21;s22;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29679.inp" -scrdir="/scratch/" chk=000289373.chk nprocshared=4 mem=3GB #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 000289373 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R46 1 1 2 3 4 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 13 13 14 14 15 15 17 17 17 19 19 20 21 21 22 22 24 24 25 26 28 28 28 29 29 29 23 28 16 18 27 29 23 27 10 10 11 16 33 24 12 14 19 23 16 18 30 31 15 32 20 27 18 21 22 20 34 35 25 36 26 37 25 26 38 39 40 41 42 43 44 45 1.3718 1.4568 1.2156 1.2064 1.3743 1.4547 1.22 1.2088 1.2192 1.2193 1.4218 1.4067 1.0505 1.4868 1.4205 1.4141 1.4092 1.4762 1.5164 1.5223 1.1143 1.1141 1.3896 1.1034 1.4062 1.4962 1.4997 1.4006 1.4044 1.3884 1.0966 1.0933 1.3968 1.1002 1.3951 1.0943 1.4011 1.4022 1.0964 1.096 1.0945 1.0951 1.0955 1.0957 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 27 11 11 16 7 7 8 9 9 12 11 11 19 16 16 16 18 18 30 11 11 15 14 14 20 2 2 9 18 18 21 3 3 13 12 12 20 15 15 19 17 17 25 17 17 26 1 1 5 10 10 25 21 21 24 22 22 24 4 4 6 1 1 1 40 40 41 4 4 4 43 43 44 1 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 16 33 33 8 24 24 12 14 14 19 23 23 18 30 31 30 31 31 15 32 32 20 27 27 9 13 13 21 22 22 13 17 17 20 34 34 19 35 35 25 36 36 26 37 37 5 12 12 25 26 26 24 38 38 24 39 39 6 15 15 40 41 42 41 42 42 43 44 45 44 45 45 116.2379 116.4293 126.0116 116.0476 117.9366 125.0992 117.4637 117.437 119.3166 121.5 119.1833 119.5111 121.3659 119.1223 111.2599 112.452 108.4475 108.765 111.1523 104.5895 119.8502 120.491 119.6581 121.3353 121.0669 117.5963 123.8184 122.2478 113.9336 121.5922 117.8435 120.5526 120.8314 122.4217 116.7185 121.0241 118.8522 120.1236 119.0957 119.845 121.058 119.8511 120.7317 119.4134 120.0367 119.797 120.1629 120.865 111.5929 127.542 119.2573 119.1687 121.5736 119.0971 120.8188 120.0841 118.8821 121.068 120.0491 122.1357 110.0816 127.7807 109.35 109.7736 102.1732 110.8355 112.1926 112.1532 102.2719 109.6556 109.5377 112.1016 112.0763 110.8464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 23 23 23 29 29 27 27 27 16 16 33 33 11 11 33 33 7 7 8 8 9 9 14 14 9 9 12 12 11 11 23 23 11 11 19 19 18 18 30 30 31 31 16 16 30 30 31 31 11 11 32 32 14 14 27 27 14 14 20 20 21 21 22 22 18 18 22 22 18 18 21 21 12 12 34 34 17 17 36 36 17 17 37 37 10 10 26 26 10 10 25 25 1 1 1 1 1 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 23 23 28 28 28 27 27 29 29 29 11 11 11 11 16 16 16 16 24 24 24 24 12 12 12 12 14 14 14 14 19 19 19 19 23 23 23 23 16 16 16 16 16 16 18 18 18 18 18 18 15 15 15 15 20 20 20 20 27 27 27 27 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 12 40 41 42 6 15 43 44 45 12 14 12 14 2 13 2 13 25 26 25 26 19 23 19 23 15 32 15 32 20 34 20 34 1 5 1 5 2 9 2 9 2 9 3 17 3 17 3 17 20 27 20 27 19 35 19 35 4 6 4 6 3 13 3 13 25 36 25 36 26 37 26 37 15 35 15 35 24 38 24 38 24 39 24 39 21 38 21 38 22 39 22 39 0.0969 -179.982 -64.5242 57.2687 176.4437 -0.8337 179.6499 179.1157 60.0005 -61.8509 175.4979 -4.6401 -5.27 174.592 0.7262 -179.1559 -178.4928 1.625 0.3062 -179.4922 -179.5809 0.6207 179.6993 -0.6222 -0.1659 179.5126 -179.7588 -0.045 0.1034 179.8172 0.1982 -179.9429 -179.4876 0.3713 178.9021 -1.1833 -1.4182 178.4965 86.0543 -94.0615 -151.6514 28.2328 -36.4906 143.3936 89.3963 -92.4959 -35.0054 143.1024 -149.6321 28.4757 -0.0697 -179.6112 -179.7859 0.6726 0.0978 -179.4958 179.6546 0.061 -17.7731 162.7451 162.6688 -16.813 -143.3899 38.535 35.3737 -142.7014 179.217 -0.0634 0.4865 -178.7939 -179.6741 -0.3397 -0.8971 178.4373 -0.1623 179.4262 179.9805 -0.431 0.2617 -179.7515 179.5516 -0.4616 0.5433 -179.7788 -178.7887 0.8892 179.5901 -0.3968 -0.6165 179.3966 -179.9945 0.3242 0.2119 -179.4693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 270 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 45 45 45 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= 21321 NPrTT= 111342 LenC2= 15943 LenP2D= 48302. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.03D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00495 0.00544 0.00657 0.00816 0.00962 0.00985 0.01081 0.01280 0.01416 0.01574 0.01608 0.01627 0.01663 0.01729 0.01747 0.01800 0.01956 0.02030 0.02041 0.02058 0.02063 0.02071 0.02089 0.02092 0.02097 0.02103 0.02114 0.02126 0.02136 0.02155 0.02425 0.03187 0.04634 0.05650 0.06329 0.06415 0.09445 0.09781 0.10154 0.10163 0.10624 0.10651 0.12959 0.15413 0.15772 0.15973 0.15994 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16007 0.16011 0.16045 0.16325 0.20118 0.22013 0.22210 0.22431 0.23090 0.23237 0.23528 0.23806 0.24613 0.24733 0.24822 0.24983 0.25000 0.25000 0.25000 0.25000 0.25003 0.25008 0.25058 0.25104 0.25176 0.26117 0.26533 0.29297 0.30437 0.31625 0.32157 0.32294 0.32590 0.32753 0.33428 0.33733 0.34067 0.34085 0.34121 0.34165 0.34180 0.34235 0.34267 0.34291 0.34298 0.34322 0.34439 0.34724 0.36049 0.37466 0.37789 0.38770 0.39795 0.41103 0.41485 0.41900 0.42137 0.42783 0.43724 0.44459 0.45219 0.45429 0.45628 0.46281 0.46631 0.47496 0.49769 0.50394 0.65430 0.76286 0.95466 0.95723 0.96763 0.99736 1.01028 RFO step: Lambda=-2.05929242D-07. 1 2 3 0.00139045 0.00000213 0.00000000 0.00000100 0.00000063 0.00000063 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 R46 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 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 2.61698 2.80561 2.39615 2.38824 2.63049 2.80061 2.40169 2.37316 2.43845 2.43884 2.67423 2.62211 1.96777 2.81319 2.72371 2.68380 2.68516 2.80504 2.91964 2.91172 2.08365 2.08116 2.66677 2.06036 2.68230 2.83012 2.84197 2.68674 2.68932 2.64764 2.06448 2.06669 2.66172 2.06903 2.65384 2.06816 2.66623 2.67144 2.06510 2.06520 2.08340 2.08303 2.07562 2.07585 2.08418 2.08423 2.02194 2.01904 2.23926 1.97678 2.06714 2.16771 2.05836 2.05712 2.06954 2.13324 2.08040 2.08332 2.11068 2.08919 1.95427 1.92951 1.87027 1.86347 1.93799 1.90871 2.09525 2.08690 2.10103 2.11123 2.11995 2.05201 2.18758 2.11810 1.97739 2.13492 2.05735 2.09090 2.08839 2.11176 2.08302 2.11416 2.06267 2.10635 2.08200 2.07764 2.12355 2.09674 2.10030 2.08524 2.10524 2.06515 2.11280 2.11894 1.97764 2.18660 2.07385 2.07340 2.13593 2.07207 2.12486 2.08625 2.06536 2.13128 2.08654 2.14870 1.95737 2.17712 1.92121 1.92205 1.82462 1.90793 1.94245 1.94443 1.82731 1.92302 1.92268 1.94210 1.94204 1.90579 0.00622 -3.13599 -1.08474 1.02010 3.11065 0.00156 -3.14091 3.13609 1.04626 -1.05750 3.11342 -0.03197 -0.02674 3.11106 -0.01789 3.10726 3.12220 -0.03583 -0.00607 3.13936 3.13624 -0.00152 3.13214 -0.01246 -0.00578 3.13281 -3.13240 0.01181 0.00538 -3.13360 0.00297 -3.13916 -3.13566 0.00540 3.13515 -0.00709 -0.00945 3.13149 1.60446 -1.52143 -2.60326 0.55404 -0.52460 2.63270 1.72489 -1.42440 -0.38919 2.74471 -2.46849 0.66540 -0.00213 3.13846 3.13683 -0.00577 -0.00077 3.14144 -3.14139 0.00082 -0.00254 3.13816 3.13809 -0.00440 -2.96293 0.18646 0.17212 -2.96167 3.14070 0.04522 0.00577 -3.08971 3.13363 -0.00660 -0.01433 3.12863 0.00031 3.14127 -3.14074 0.00022 0.00795 -3.13115 3.10382 -0.03527 0.00871 -3.13239 -3.13428 0.00781 3.13172 -0.01231 -0.01385 3.12531 -3.14006 0.00105 0.00551 -3.13657 0.00002 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00005 0.00004 -0.00001 0.00006 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00002 0.00005 -0.00002 0.00001 0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00003 -0.00002 -0.00001 -0.00004 -0.00004 0.00008 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00166 0.00161 0.00193 0.00000 0.00002 -0.00012 -0.00009 -0.00016 0.00001 -0.00018 -0.00001 -0.00203 0.00079 -0.00200 0.00081 -0.00156 -0.00189 -0.00104 -0.00137 0.00029 0.00019 -0.00024 -0.00034 -0.00009 -0.00023 0.00041 0.00027 0.00009 -0.00009 0.00013 -0.00004 -0.00002 -0.00006 0.00010 0.00006 -0.00032 -0.00007 -0.00018 0.00008 0.00000 0.00004 0.00010 0.00014 0.00017 -0.00008 0.00007 -0.00018 0.00009 -0.00001 -0.00007 -0.00005 0.00008 -0.00003 -0.00004 0.00000 -0.00004 -0.00004 -0.00011 0.00002 0.00005 0.00011 0.00001 -0.00001 0.00000 -0.00008 -0.00006 -0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00009 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00006 -0.00001 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00019 0.00010 0.00009 0.00000 0.00000 0.00000 0.00007 -0.00007 0.00000 0.00000 -0.00007 0.00007 0.00028 -0.00013 0.00006 -0.00009 -0.00006 -0.00007 0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00014 0.00015 0.00002 0.00010 -0.00008 -0.00002 -0.00001 -0.00009 0.00010 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00010 -0.00010 0.00005 -0.00010 0.00005 -0.00008 0.00004 0.00004 -0.00003 -0.00005 0.00008 -0.00004 0.00001 0.00003 -0.00007 0.00005 0.00002 -0.00007 0.00003 0.00004 0.00009 -0.00006 -0.00001 -0.00002 0.00005 -0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00024 0.00205 0.00204 0.00195 -0.00185 0.00163 0.00104 0.00109 0.00110 -0.00073 -0.00096 -0.00071 -0.00094 -0.00125 0.00088 -0.00127 0.00085 0.00012 0.00013 0.00010 0.00012 -0.00046 -0.00059 -0.00023 -0.00037 0.00039 0.00038 0.00015 0.00015 0.00013 0.00005 0.00026 0.00018 -0.00006 0.00019 -0.00020 0.00006 0.00235 0.00033 0.00234 0.00031 0.00221 0.00019 0.00026 0.00069 0.00031 0.00075 0.00048 0.00091 0.00003 0.00002 0.00004 0.00002 -0.00014 0.00001 -0.00012 0.00002 -0.00229 0.00126 -0.00231 0.00124 -0.00069 -0.00113 -0.00062 -0.00107 0.00010 0.00005 0.00003 -0.00002 -0.00007 -0.00004 -0.00001 0.00003 0.00006 -0.00009 0.00014 -0.00002 -0.00005 -0.00004 0.00001 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00006 0.00005 0.00005 0.00004 -0.00004 -0.00006 -0.00002 -0.00004 2.61708 2.80559 2.39608 2.38819 2.63058 2.80058 2.40165 2.37317 2.43841 2.43880 2.67412 2.62213 1.96782 2.81329 2.72373 2.68379 2.68516 2.80496 2.91957 2.91167 2.08366 2.08116 2.66678 2.06036 2.68230 2.83003 2.84204 2.68674 2.68930 2.64764 2.06447 2.06669 2.66178 2.06902 2.65386 2.06816 2.66620 2.67141 2.06508 2.06518 2.08339 2.08303 2.07562 2.07585 2.08417 2.08422 2.02194 2.01905 2.23907 1.97688 2.06723 2.16771 2.05836 2.05712 2.06961 2.13317 2.08040 2.08332 2.11061 2.08926 1.95455 1.92938 1.87032 1.86338 1.93793 1.90864 2.09525 2.08693 2.10100 2.11122 2.11993 2.05204 2.18744 2.11825 1.97741 2.13502 2.05727 2.09087 2.08838 2.11167 2.08311 2.11416 2.06267 2.10635 2.08201 2.07764 2.12354 2.09675 2.10040 2.08513 2.10529 2.06505 2.11284 2.11887 1.97768 2.18663 2.07382 2.07334 2.13602 2.07203 2.12488 2.08628 2.06529 2.13133 2.08656 2.14862 1.95740 2.17716 1.92130 1.92200 1.82461 1.90790 1.94250 1.94438 1.82729 1.92302 1.92272 1.94207 1.94208 1.90577 0.00622 -3.13575 -1.08270 1.02214 3.11260 -0.00028 -3.13927 3.13713 1.04735 -1.05640 3.11269 -0.03293 -0.02744 3.11012 -0.01914 3.10814 3.12093 -0.03498 -0.00595 3.13949 3.13634 -0.00140 3.13168 -0.01305 -0.00601 3.13245 -3.13201 0.01218 0.00553 -3.13346 0.00309 -3.13910 -3.13540 0.00558 3.13509 -0.00690 -0.00965 3.13155 1.60681 -1.52110 -2.60092 0.55435 -0.52238 2.63289 1.72515 -1.42371 -0.38888 2.74545 -2.46802 0.66632 -0.00210 3.13847 3.13687 -0.00575 -0.00091 3.14145 -3.14152 0.00084 -0.00483 3.13942 3.13578 -0.00316 -2.96362 0.18533 0.17150 -2.96274 3.14080 0.04527 0.00580 -3.08973 3.13356 -0.00663 -0.01433 3.12866 0.00037 3.14118 -3.14060 0.00021 0.00790 -3.13119 3.10383 -0.03526 0.00871 -3.13236 -3.13432 0.00779 3.13178 -0.01226 -0.01380 3.12535 -3.14010 0.00099 0.00548 -3.13662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000019 0.005208 0.001390 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.100810e-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 R46 1 1 2 3 4 4 5 6 7 8 9 9 9 10 11 11 12 12 13 13 13 13 14 14 15 15 17 17 17 19 19 20 21 21 22 22 24 24 25 26 28 28 28 29 29 29 23 28 16 18 27 29 23 27 10 10 11 16 33 24 12 14 19 23 16 18 30 31 15 32 20 27 18 21 22 20 34 35 25 36 26 37 25 26 38 39 40 41 42 43 44 45 1.3848 1.4847 1.268 1.2638 1.392 1.482 1.2709 1.2558 1.2904 1.2906 1.4151 1.3876 1.0413 1.4887 1.4413 1.4202 1.4209 1.4844 1.545 1.5408 1.1026 1.1013 1.4112 1.0903 1.4194 1.4976 1.5039 1.4218 1.4231 1.4011 1.0925 1.0936 1.4085 1.0949 1.4044 1.0944 1.4109 1.4137 1.0928 1.0929 1.1025 1.1023 1.0984 1.0985 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 27 11 11 16 7 7 8 9 9 12 11 11 19 16 16 16 18 18 30 11 11 15 14 14 20 2 2 9 18 18 21 3 3 13 12 12 20 15 15 19 17 17 25 17 17 26 1 1 5 10 10 25 21 21 24 22 22 24 4 4 6 1 1 1 40 40 41 4 4 4 43 43 44 1 4 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 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 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 28 29 16 33 33 8 24 24 12 14 14 19 23 23 18 30 31 30 31 31 15 32 32 20 27 27 9 13 13 21 22 22 13 17 17 20 34 34 19 35 35 25 36 36 26 37 37 5 12 12 25 26 26 24 38 38 24 39 39 6 15 15 40 41 42 41 42 42 43 44 45 44 45 45 115.8484 115.6827 128.3001 113.2612 118.4387 124.2005 117.9355 117.864 118.5758 122.2258 119.198 119.3653 120.9329 119.7016 111.9713 110.5529 107.1583 106.769 111.0385 109.3611 120.0492 119.5706 120.38 120.9643 121.4644 117.5713 125.3391 121.3582 113.2959 122.3218 117.8776 119.7995 119.6558 120.9947 119.348 121.1326 118.1823 120.685 119.2898 119.0398 121.6704 120.1344 120.3381 119.4752 120.6212 118.3245 121.0542 121.4065 113.3107 125.2828 118.8228 118.7968 122.38 118.7209 121.7456 119.5333 118.3366 122.1134 119.55 123.1112 112.149 124.7398 110.0773 110.1256 104.5429 109.3161 111.2944 111.4074 104.697 110.1812 110.1617 111.2741 111.271 109.1937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 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 28 28 23 23 23 29 29 27 27 27 16 16 33 33 11 11 33 33 7 7 8 8 9 9 14 14 9 9 12 12 11 11 23 23 11 11 19 19 18 18 30 30 31 31 16 16 30 30 31 31 11 11 32 32 14 14 27 27 14 14 20 20 21 21 22 22 18 18 22 22 18 18 21 21 12 12 34 34 17 17 36 36 17 17 37 37 10 10 26 26 10 10 25 1 1 1 1 1 4 4 4 4 4 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 23 23 28 28 28 27 27 29 29 29 11 11 11 11 16 16 16 16 24 24 24 24 12 12 12 12 14 14 14 14 19 19 19 19 23 23 23 23 16 16 16 16 16 16 18 18 18 18 18 18 15 15 15 15 20 20 20 20 27 27 27 27 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 12 40 41 42 6 15 43 44 45 12 14 12 14 2 13 2 13 25 26 25 26 19 23 19 23 15 32 15 32 20 34 20 34 1 5 1 5 2 9 2 9 2 9 3 17 3 17 3 17 20 27 20 27 19 35 19 35 4 6 4 6 3 13 3 13 25 36 25 36 26 37 26 37 15 35 15 35 24 38 24 38 24 39 24 39 21 38 21 38 22 39 22 0.3563 -179.6793 -62.1513 58.4474 178.227 0.0896 -179.9607 179.6848 59.9461 -60.5903 178.3856 -1.8318 -1.532 178.2507 -1.0247 178.0331 178.8891 -2.0531 -0.3476 179.8718 179.6935 -0.0871 179.4583 -0.7137 -0.3311 179.4969 -179.4734 0.6764 0.308 -179.5422 0.17 -179.8604 -179.6602 0.3094 179.631 -0.4063 -0.5416 179.4212 91.9285 -87.1714 -149.1557 31.7444 -30.0572 150.8429 98.8289 -81.612 -22.2989 157.2602 -141.4343 38.1249 -0.1221 179.8204 179.7268 -0.3306 -0.0439 179.9915 -179.9886 0.0468 -0.1454 179.8034 179.799 -0.2522 -169.7633 10.6836 9.8619 -169.6912 179.949 2.591 0.3308 -177.0272 179.5441 -0.378 -0.8209 179.257 0.0179 179.9816 -179.951 0.0127 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.21189999999973 AuxInfo=1/0/N:29,28,21,22,20,25,26,19,14,13,17,15,24,12,11,18,16,27,23,9,10,3,2,6,5,7,8,4,1/E:(3,4)(6,7)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1OO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;;s11;s14;s2s9s13;;s3s13s17;s12;s15s19;s17;s17;s1s5s12;s10;s21s24;s22s24;s4s6s15;s1;s4;s13;s13;s14;s9;s19;s20;s21;s22;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.443859 0.000000 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7.327499 7.560963 0.000000 10.554764 5.491933 5.047232 8.546314 8.696283 10.521668 2.383495 2.382778 6.814693 1.488674 7.738832 8.922250 5.262060 7.780995 8.960207 5.739693 2.800320 4.303404 9.960723 9.988889 2.425812 2.419769 9.280268 0.000000 9.954702 4.326562 4.860109 7.469079 8.099836 9.550540 2.775061 3.651673 5.958538 2.496400 6.859619 8.147574 4.437149 6.796605 8.005773 4.756648 2.452764 3.846784 9.171836 9.121695 1.408522 2.836185 8.626371 1.410909 0.000000 10.038103 5.793491 4.235218 9.046207 8.153770 10.849078 3.654432 2.774555 6.638901 2.498416 7.635884 8.667688 5.077649 7.904723 9.102516 5.740332 2.456313 3.809959 9.770426 9.975093 2.845178 1.404351 8.828068 1.413665 2.474956 0.000000 6.459045 4.917210 8.172180 1.391997 6.647134 1.255825 10.322199 11.340481 5.020231 10.354525 3.836328 4.327159 6.975261 2.537851 1.497636 5.431890 8.003090 7.635544 3.785369 2.495089 7.628380 9.056110 5.810997 9.381759 8.378805 9.708987 0.000000 1.484662 7.541668 6.521594 8.788295 2.706147 8.499719 13.317527 13.190289 5.187399 12.619449 4.974139 3.761414 6.834932 6.214687 6.474883 6.495798 8.541440 7.168174 4.220910 5.620696 9.381426 9.189335 2.432047 11.184681 10.689344 10.520751 7.932999 0.000000 8.771650 5.491636 9.310520 1.482020 8.620994 2.735056 9.616378 11.008837 6.514000 9.941030 5.661977 6.502207 7.895446 4.241935 3.763992 6.432020 8.505989 8.522345 6.171721 4.925199 7.754499 9.545784 7.967910 9.242465 8.164120 9.896318 2.433551 10.221665 0.000000 5.791908 3.297892 2.519272 7.254266 3.540358 8.629174 8.220113 8.470770 2.570386 7.670317 3.964946 4.743083 1.102622 4.936778 6.279123 2.190653 3.482112 2.137807 6.138787 6.798372 4.073203 4.597811 4.499399 6.201693 5.466892 5.868038 7.440501 6.171677 8.589533 0.000000 7.242093 2.589786 3.254123 6.889092 5.118870 8.654268 6.826703 7.422632 3.305101 6.466141 4.602490 5.740298 1.101303 5.122353 6.528719 2.145659 2.793086 2.192108 7.025558 7.370623 2.800381 4.126239 5.879497 5.084455 4.119124 5.116565 7.406914 7.811620 8.045281 1.798273 0.000000 5.847098 2.166336 5.718225 2.409366 5.063492 4.018904 8.289943 9.244247 2.724316 8.212689 2.175781 3.457080 4.270640 1.090295 2.176342 2.736831 5.413616 5.014346 3.921215 3.450699 5.052265 6.602917 4.716993 7.072194 5.994279 7.359773 2.764911 7.138428 3.805501 4.855807 4.654240 0.000000 3.739305 3.263453 3.219599 6.049570 1.766905 6.953107 9.182534 9.419117 1.041301 8.638859 2.061760 2.534884 2.545081 3.366278 4.514224 2.094224 4.522890 3.212679 3.950291 4.755791 5.100374 5.549914 2.373204 7.186475 6.459850 6.822940 5.873220 4.437651 7.506351 2.259774 3.527460 3.742328 0.000000 2.331294 6.428530 7.420964 5.814775 3.962870 4.953401 12.591740 12.925386 4.616373 12.170468 3.451573 2.163051 7.026917 3.923254 3.432158 5.922398 8.614083 7.570615 1.092473 2.172261 8.986574 9.486785 2.692218 10.874068 10.143668 10.595083 4.665823 3.730558 7.091601 6.847901 7.897624 5.013541 4.625333 0.000000 4.781616 6.337787 8.534666 4.036369 5.858927 2.538474 12.236345 12.902859 5.360752 12.042697 3.945976 3.457385 7.751903 3.443171 2.172060 6.332706 9.087333 8.363427 2.183586 1.093646 9.097755 10.044301 4.694687 10.914439 10.055249 10.928534 2.669433 6.233009 5.026644 7.889669 8.441438 4.339550 5.833998 2.532795 0.000000 8.333032 2.330370 4.042228 6.119593 6.461283 8.176455 4.836929 5.775164 4.132362 4.661911 5.093922 6.443308 2.674024 5.099036 6.415836 2.798838 2.189229 2.798376 7.521188 7.522148 1.094886 3.455737 6.959742 3.418859 2.168030 3.939472 6.939314 9.129796 7.030488 3.755112 2.278594 4.307129 4.723519 8.515505 8.510914 0.000000 8.485730 5.597865 2.476386 9.118798 6.552243 10.645391 5.784571 4.857424 5.646335 4.675198 6.744333 7.524120 4.194682 7.378936 8.600937 5.074290 2.168180 2.670800 8.731652 9.220940 3.441548 1.094422 7.368296 3.424830 3.930181 2.180742 9.504448 8.754856 10.217352 4.665030 4.594434 7.102405 5.521721 9.417252 10.220492 4.345608 0.000000 10.602421 4.570204 5.839430 7.335686 8.813773 9.524476 2.427846 3.971560 6.498233 2.690628 7.293991 8.650724 5.096684 7.041611 8.186986 5.239772 3.454863 4.748958 9.594022 9.402366 2.190411 3.928483 9.261374 2.169086 1.092806 3.453301 8.382254 11.425080 7.859063 6.156376 4.641062 6.128980 7.112600 10.611044 10.289731 2.522568 5.022632 0.000000 10.743630 6.850177 4.914498 9.977541 8.903351 11.716295 3.974072 2.427791 7.568846 2.693096 8.543263 9.499703 6.054101 8.843550 10.000480 6.750653 3.459616 4.697152 10.584142 10.820446 3.937554 2.190498 9.592499 2.171787 3.453067 1.092857 10.608383 11.151239 10.802379 6.772012 6.136777 8.341625 7.686195 11.363149 11.752842 5.031769 2.549905 4.335524 0.000000 2.131551 7.562345 6.571348 9.106057 2.710536 8.951019 13.484455 13.418739 5.241607 12.807525 5.194971 4.115683 6.685252 6.483472 6.857136 6.474435 8.613667 7.170071 4.723456 6.102347 9.433155 9.335663 2.739609 11.342831 10.789387 10.703216 8.324667 1.102490 10.552070 5.895531 7.583129 7.345220 4.428344 4.336247 6.768338 9.126509 8.919423 11.512109 11.373042 0.000000 2.132008 7.533451 5.921088 9.090258 2.665542 8.953646 12.870396 12.574511 5.190250 12.090670 5.163197 4.096350 6.608351 6.460214 6.847518 6.427076 8.062633 6.716509 4.724270 6.104129 9.025454 8.567476 2.713694 10.668015 10.297489 9.896921 8.317943 1.102291 10.538601 5.960821 7.634457 7.317802 4.356050 4.350846 6.779435 8.899072 8.036714 11.105233 10.451460 1.798471 0.000000 2.056598 8.490194 7.560992 9.358847 3.771416 8.810733 14.290195 14.143549 6.154408 13.591930 5.781026 4.453456 7.906354 6.917897 6.985504 7.494784 9.571843 8.224605 4.601362 5.959337 10.403203 10.188514 3.304857 12.174160 11.692279 11.501467 8.385248 1.098371 10.748716 7.262345 8.884288 7.902644 5.468522 3.875714 6.402713 10.147712 9.734656 12.417498 12.105386 1.816984 1.818044 0.000000 9.373225 5.260419 9.214346 2.056486 8.967871 3.799383 8.826601 10.364225 6.655555 9.255707 6.010673 7.027313 7.711494 4.624371 4.454156 6.341107 8.147761 8.318356 6.887637 5.737662 7.249718 9.186523 8.449752 8.646968 7.531727 9.426174 3.310141 10.786256 1.098492 8.495273 7.731367 3.947407 7.684320 7.869266 5.970133 6.518572 9.947603 7.111808 10.342267 11.065986 11.045439 11.393189 0.000000 9.062925 6.172207 9.712111 2.130857 9.059953 2.716087 9.852787 11.145166 7.062951 10.151881 6.141470 6.872475 8.522207 4.746357 4.111162 7.058760 8.924238 8.997879 6.420541 5.126538 8.231461 9.850579 8.342108 9.524132 8.559344 10.141383 2.724827 10.523546 1.102898 9.235090 8.752002 4.422223 8.024905 7.273968 5.088218 7.616593 10.490562 8.281455 10.979681 10.956128 10.798438 10.990554 1.817203 0.000000 9.066665 6.144802 10.077960 2.130634 9.056577 2.723417 10.566802 12.022720 7.063896 10.925293 6.141965 6.874795 8.528931 4.745378 4.114123 7.050411 9.365751 9.289613 6.425768 5.132818 8.608302 10.468830 8.342611 10.206187 9.072706 10.868523 2.729191 10.527096 1.102927 9.146448 8.646793 4.415879 8.032977 7.280477 5.097085 7.810029 11.130294 8.741394 11.801338 10.807370 10.946663 11.001583 1.817192 1.797959 0.000000 0.1958028 0.0769091 0.0585222 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= 298 298 298 298 298 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 21321 NPrTT= 111342 LenC2= 16056 LenP2D= 48440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.42D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1442.43499208396 -1442.49483226080 -0.059840176842 -1436.32638044954 6.168451811267 -1442.59815403571 -6.271773586175 -1442.88030342910 -0.282149393386 -1442.82144066176 0.058862767336 -1443.00777466322 -0.186334001457 -1443.07606994174 -0.068295278524 -1443.07272089417 0.003349047570 -1443.07621550641 -0.003494612240 -1443.08093925104 -0.004723744629 -1443.08095216869 -0.000012917649 -1443.08097765271 -0.000025484017 -1443.08098256265 -0.000004909941 -1443.08098046912 0.000002093526 -1443.08098733797 -0.000006868851 -1443.08098765879 -0.000000320816 -1443.08098768606 -0.000000027276 -1443.08098769147 -0.000000005406 -1443.08098769166 -0.000000000187 -1443.08098769170 -0.000000000041 -1443.08098769170 0.000000000002 -1443.08098769 22 1.438375014150e+03 -8.495981791156e+03 3.054440361593e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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. 1.30980812e+00 -1.76976519e+00 4.63193204e-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 45 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014154829 0.005937503 -0.004017948 0.002854228 0.073589401 0.007524961 0.001246389 -0.060564091 -0.054660450 -0.017741076 -0.005031850 0.000241740 -0.063541824 -0.022425457 0.017346142 0.067998436 0.017574367 -0.000782327 0.028033459 0.088752215 0.025900575 -0.086738090 -0.026729527 -0.033146895 -0.007807994 -0.006632831 -0.000336159 0.048754076 -0.051702401 0.006153771 -0.014879908 0.000242595 0.003780062 0.000218405 -0.004803380 -0.000700593 -0.006149088 -0.010113495 0.025478427 -0.017600580 0.009151964 0.004171113 0.013449498 0.008337473 -0.002185558 0.013384882 -0.069010920 -0.006944088 0.004451486 -0.009484916 -0.002038382 -0.006268407 0.051218920 0.046889092 0.009835964 -0.008100486 -0.003427610 0.010554428 0.002412122 -0.001464634 0.010783072 0.008482848 0.008023069 -0.004576693 -0.007378704 -0.005729870 0.046714387 0.024401104 -0.013001775 0.004896624 -0.004974796 0.000531948 0.001136781 0.013574742 0.002093712 -0.013514318 -0.001654144 -0.004527984 -0.053697088 -0.024608662 0.000585928 0.006216946 -0.002369286 -0.002761380 -0.007120349 0.002645065 -0.000135779 0.001979887 0.004252582 -0.007715996 0.003517391 0.001613826 -0.007909165 0.006645622 -0.008326492 -0.002158672 0.006595317 0.011383750 0.002298523 -0.003206920 0.001487950 0.000854706 0.000220031 0.000980818 0.000155127 -0.002985690 -0.001765394 -0.000214953 0.000965271 -0.000370225 0.000210747 -0.001628871 -0.001581291 -0.001021100 0.001170035 0.001640400 0.001050863 -0.001702526 -0.005277852 0.003597297 -0.003494906 -0.004313997 -0.001730643 -0.000198472 -0.006994012 -0.000063379 0.000448924 0.006981391 -0.000214701 0.003408504 0.004532480 -0.003086591 0.003217928 0.005020692 0.003088833 0.088752215 0.022185846 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1443.11872076883 -1443.11875317053 -0.000032401696 -1443.11875294602 0.000000224512 -1443.11875330340 -0.000000357381 -1443.11875333211 -0.000000028706 -1443.11875341447 -0.000000082361 -1443.11875341886 -0.000000004397 -1443.11875341899 -0.000000000127 -1443.11875341900 -0.000000000014 -1443.11875341900 0.000000000000 -1443.11875342 10 1.436638074789e+03 -8.462120954595e+03 3.038697859682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333556 IEndB= 333556 NGot= 402653184 MDV= 402440275 LenX= 402440275 LenY= 402336150 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834418 -18.818096 -18.809367 -18.809317 -18.790129 -18.782791 -18.770315 -18.767924 -14.219597 -14.058351 -10.059692 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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 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275874 -0.227493 -0.139474 -0.272276 -0.267852 -0.209969 -0.178826 -0.179703 -0.481806 0.039975 0.347169 0.013651 -0.702456 -0.441932 0.311621 0.238573 0.343985 0.096438 -0.297977 -0.407516 -0.331986 -0.362887 0.209916 0.353488 -0.389469 -0.364908 0.140545 -0.497857 -0.499935 0.270074 0.271766 0.344318 0.388368 0.281437 0.273552 0.311958 0.274173 0.287205 0.287929 0.242712 0.246162 0.236565 0.235900 0.241104 0.241611 0.00000 -18.78279 -18.77032 -18.76792 -14.21960 -14.05835 -10.05969 -10.04039 -10.03656 -10.02054 -9.99027 -9.99007 -9.97033 -9.95760 -9.95689 -9.95543 -9.94994 -9.94876 -9.94847 -9.94437 -9.94435 -9.93830 -9.93693 -9.92971 -9.92857 -1.11863 -1.03772 -1.01906 -0.98213 -0.97658 -0.96351 -0.95781 -0.94034 -0.88748 -0.82935 -0.80871 -0.76074 -0.74411 -0.73121 -0.71746 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 45 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|45 H 1S|2S 1.13238 0.85930 0.95076 0.89250 1.18752 0.99315 1.23968 0.38494 0.18777 0.44741 1.13251 0.85919 0.97212 0.86522 1.27324 1.03551 1.07032 0.43764 0.21330 0.39297 1.13256 0.85912 0.97968 0.86341 1.16129 1.08099 1.11607 0.40431 0.25100 0.34414 1.13240 0.85928 0.95145 0.89477 1.19010 0.98668 1.23926 0.39105 0.17915 0.45209 1.13250 0.85920 0.96751 0.87876 1.05801 1.27521 1.05187 0.26114 0.43465 0.38408 1.13254 0.85915 0.97617 0.85862 1.05572 1.29093 1.02633 0.25897 0.42613 0.36096 1.13277 0.85881 0.99239 0.93030 1.24918 0.94311 1.09176 0.41817 0.22589 0.35711 1.13277 0.85881 0.99230 0.93099 0.99515 1.32068 0.96799 0.28144 0.42929 0.29049 1.15914 0.83106 0.82490 0.75877 0.98666 1.04189 1.09557 0.15055 0.21304 0.39554 1.15967 0.83046 0.89560 0.64565 0.97512 0.97561 0.95610 0.19408 0.13153 0.20833 1.17438 0.81388 0.76226 0.34478 0.82098 0.94809 0.79858 -0.04602 -0.13584 0.14771 1.17427 0.81387 0.74601 0.49682 0.91061 0.87235 0.84433 -0.02506 -0.04852 0.19181 1.17421 0.81407 0.72215 0.73934 0.87029 0.94495 0.89239 0.13248 0.24558 0.16132 1.17432 0.81388 0.74860 0.61661 0.91330 0.93342 0.78240 0.12768 0.13959 0.19983 1.17437 0.81383 0.75678 0.47741 0.90766 0.89293 0.80035 -0.18880 -0.08201 0.14719 1.17454 0.81406 0.78786 0.27607 0.85983 0.85621 0.75949 0.08950 0.02841 0.15238 1.17440 0.81385 0.75762 0.48005 0.85768 0.90336 0.83255 0.00998 -0.19050 0.04626 1.17465 0.81377 0.79280 0.36394 0.80570 0.84524 0.79928 0.10098 0.07300 0.08631 1.17439 0.81396 0.75413 0.57592 0.89149 0.95280 0.76628 0.09904 0.07483 0.20077 1.17436 0.81399 0.75106 0.57795 0.92198 0.91492 0.78076 0.17945 0.05966 0.21061 1.17439 0.81393 0.75448 0.60376 0.88351 0.89855 0.82630 0.15342 -0.00172 0.20819 1.17440 0.81400 0.75529 0.56998 0.84696 0.94984 0.80821 0.08696 0.17754 0.14982 1.17459 0.81378 0.80066 0.24731 0.80316 0.89897 0.74944 0.08655 0.05179 0.15308 1.17444 0.81396 0.77222 0.36876 0.83508 0.85471 0.87021 0.00150 -0.12618 0.04831 1.17438 0.81401 0.75467 0.56905 0.84642 0.95888 0.81097 0.11007 0.18826 0.15683 1.17438 0.81402 0.75389 0.57895 0.89208 0.89027 0.83441 0.17697 0.05805 0.19168 1.17460 0.81379 0.80190 0.26059 0.81465 0.89063 0.74737 0.10337 0.07210 0.16079 1.17437 0.81429 0.75310 0.67670 0.97985 0.66261 0.98424 0.19107 0.05910 0.20021 1.17437 0.81431 0.75237 0.67340 0.97260 0.67446 0.98124 0.19058 0.06454 0.20055 0.50574 0.22282 0.50630 0.22558 0.49945 0.15308 0.46359 0.14108 0.51091 0.20927 0.50900 0.21201 0.50668 0.19195 0.50807 0.20550 0.50585 0.20351 0.50593 0.20316 0.50935 0.24402 0.50877 0.24022 0.51229 0.24856 0.51245 0.24848 0.50941 0.24619 0.50949 0.24673 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 45 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275413 -0.252023 -0.192561 -0.276234 -0.302934 -0.245522 -0.199487 -0.199914 -0.457125 0.027847 0.371191 0.023511 -0.696782 -0.449622 0.300296 0.201655 0.314745 0.144327 -0.303599 -0.384745 -0.314813 -0.332989 0.220662 0.386994 -0.383532 -0.364705 0.160213 -0.495552 -0.498431 0.271437 0.268117 0.347471 0.395339 0.279813 0.278987 0.301368 0.286427 0.290638 0.290911 0.246628 0.251015 0.239150 0.239069 0.244398 0.243773 0.00000 1.58103546e+00 -1.71216777e+00 6.94848671e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0186 -4.3519 1.7661 6.1812 -195.9927 -152.7787 -164.4818 5.1927 -7.3138 6.3313 -24.9083 18.3057 6.6026 5.1927 -7.3138 6.3313 148.6260 -113.4142 9.0441 215.7397 -250.3539 65.1186 -14.6120 -24.7715 3.0542 -4.5477 -17123.5935 -5452.7923 -818.8508 1932.2505 -322.0053 1329.5847 307.0983 -54.8804 122.9062 -3855.8348 -2682.1396 -1201.7543 426.7469 -111.6652 448.1650 0 -1443.1187534 3.214E-9 2.887E-5 -18.5187186,13.609854,4.9088646,3.8606277,-5.4376,4.707147 C01 [X(C19H16N2O8)] 1.5810355 -1.7121678 0.6948487 @ -0.000013051 -0.000021801 -0.000023014 0.000043379 0.000020666 0.000020033 -0.000023135 0.000007713 0.000024033 -0.000036936 0.000009474 -0.000065319 0.000012866 -0.000021962 0.000024374 -0.000013001 0.000007430 -0.000065110 -0.000005175 0.000008676 -0.000011966 0.000000267 0.000017657 -0.000005480 -0.000017694 0.000057668 0.000052314 0.000009342 -0.000031771 0.000023420 -0.000031900 0.000013706 0.000028656 0.000007040 -0.000040301 0.000005617 -0.000019581 0.000006187 0.000055746 -0.000034340 0.000012220 0.000010978 -0.000008063 0.000040239 -0.000046530 -0.000004389 -0.000029567 -0.000084880 -0.000023655 -0.000025178 0.000002343 0.000064536 0.000014506 -0.000050375 0.000029831 -0.000002979 -0.000007983 0.000002270 -0.000015191 -0.000018515 0.000003909 0.000011370 -0.000001616 -0.000000951 0.000015493 -0.000013197 -0.000001354 0.000035305 -0.000021341 -0.000041453 0.000041090 -0.000024801 0.000033410 0.000004448 0.000025429 -0.000004803 -0.000034840 -0.000002201 0.000068029 -0.000034683 0.000186985 0.000019585 -0.000009997 0.000018737 -0.000001729 0.000008482 0.000020748 -0.000015240 -0.000007553 -0.000000344 0.000022985 -0.000022823 0.000006232 0.000002826 -0.000008903 -0.000001041 -0.000008928 -0.000036115 -0.000041925 -0.000005729 0.000009641 0.000001545 0.000001101 0.000004138 0.000005026 -0.000005347 0.000000302 -0.000005714 0.000005554 -0.000005550 -0.000002919 -0.000004595 -0.000005905 0.000001485 0.000001790 0.000009327 -0.000000965 -0.000012175 -0.000001030 -0.000006257 -0.000001330 0.000002433 -0.000016370 0.000000246 0.000001107 -0.000001591 0.000000440 -0.000003160 0.000004722 -0.000002182 0.000002861 0.000002191 0.000007332 -0.000002830 -0.000001162 384.21189999999973 AuxInfo=1/0/N:29,28,21,22,20,25,26,19,14,13,17,15,24,12,11,18,16,27,23,9,10,3,2,6,5,7,8,4,1/E:(3,4)(6,7)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1OO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;;s11;s14;s2s9s13;;s3s13s17;s12;s15s19;s17;s17;s1s5s12;s10;s21s24;s22s24;s4s6s15;s1;s4;s13;s13;s14;s9;s19;s20;s21;s22;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000289373 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H16N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.21189999999973 0 1 AuxInfo=1/0/N:29,28,21,22,20,25,26,19,14,13,17,15,24,12,11,18,16,27,23,9,10,3,2,6,5,7,8,4,1/E:(3,4)(6,7)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1OO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;;s11;s14;s2s9s13;;s3s13s17;s12;s15s19;s17;s17;s1s5s12;s10;s21s24;s22s24;s4s6s15;s1;s4;s13;s13;s14;s9;s19;s20;s21;s22;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30613.inp" -scrdir="/scratch/" chk=000289373-Freq.chk nprocshared=4 mem=3GB #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 000289373 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000190 0.000044 0.077023 0.025682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.668948e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2543.6662700289 322 760 322 104 104 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 45 45 45 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 0 384.21189999999973 AuxInfo=1/0/N:29,28,21,22,20,25,26,19,14,13,17,15,24,12,11,18,16,27,23,9,10,3,2,6,5,7,8,4,1/E:(3,4)(6,7)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1OO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;;s11;s14;s2s9s13;;s3s13s17;s12;s15s19;s17;s17;s1s5s12;s10;s21s24;s22s24;s4s6s15;s1;s4;s13;s13;s14;s9;s19;s20;s21;s22;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.537921 0.000000 6.274558 4.322708 0.000000 7.354660 4.316430 8.008587 0.000000 2.316758 4.989891 4.175174 7.138999 0.000000 7.015772 6.172893 9.322783 2.329080 7.541301 0.000000 12.558568 6.893475 7.371530 9.267306 10.793034 11.381769 0.000000 12.616166 7.820709 7.005848 10.477882 10.827949 12.402540 2.280961 0.000000 4.256582 2.359755 3.598210 5.074172 2.652511 6.162409 8.646734 9.089327 0.000000 11.959999 6.748102 6.505076 9.425955 10.155801 11.441702 1.290373 1.290578 8.219350 0.000000 3.739202 2.999091 4.820594 4.180547 2.966036 4.892478 9.417859 9.949636 1.415145 9.067484 0.000000 2.397502 4.421464 5.456776 5.047487 2.449062 5.125715 10.705532 11.071834 2.455872 10.272185 1.441327 0.000000 6.275939 2.456370 2.428640 6.627821 4.136156 8.203571 7.207307 7.586155 2.451125 6.716716 3.829690 4.866814 0.000000 4.863804 2.895057 5.767717 2.760369 4.381640 3.701339 9.162225 9.943769 2.482557 8.981981 1.420204 2.468108 4.552956 0.000000 5.013580 4.247160 7.028970 2.398439 5.163802 2.442032 10.218215 11.027276 3.762020 10.086340 2.452673 2.830217 5.951874 1.411193 0.000000 5.634480 1.267986 3.357476 5.118376 3.856971 6.662246 7.474737 8.084160 1.387560 7.127551 2.522292 3.785752 1.545006 3.034768 4.443229 0.000000 8.000267 3.642736 2.411729 7.444819 5.994230 9.212499 5.023873 5.024096 4.332245 4.288981 5.474551 6.555240 2.628168 5.896802 7.215934 3.373398 0.000000 6.716452 3.324773 1.263802 7.289076 4.597463 8.842484 6.507244 6.486054 3.258286 5.791960 4.548596 5.479849 1.540814 5.277058 6.626076 2.557830 1.503907 0.000000 2.736697 5.396246 6.787913 4.832267 3.701563 4.279107 11.609695 12.046970 3.752340 11.241519 2.470841 1.420926 6.200259 2.830942 2.433840 4.986751 7.763564 6.794614 0.000000 4.137075 5.340003 7.479837 3.697160 4.900005 2.879153 11.401434 12.037304 4.267254 11.168946 2.852670 2.457768 6.664390 2.463200 1.419410 5.261460 8.060035 7.293998 1.401072 0.000000 8.674361 3.195077 3.698047 6.853248 6.753614 8.847377 4.182906 4.807884 4.643989 3.784100 5.657124 6.924993 3.031817 5.765663 7.065997 3.428573 1.421760 2.563125 8.034355 8.107076 0.000000 8.767665 4.994500 2.832664 8.530439 6.817537 10.222194 4.802595 4.178032 5.483545 3.778892 6.568879 7.523794 3.906867 7.027144 8.276665 4.691453 1.423127 2.507693 8.703960 9.046785 2.461251 0.000000 1.384847 5.191764 5.114312 6.502803 1.270920 6.577937 11.265154 11.405066 2.881437 10.697540 2.545634 1.484362 4.917586 3.835169 4.314419 4.253407 6.704863 5.426337 2.512464 3.806850 7.327499 7.560963 0.000000 10.554763 5.491933 5.047231 8.546313 8.696283 10.521668 2.383496 2.382778 6.814692 1.488674 7.738832 8.922249 5.262060 7.780995 8.960206 5.739692 2.800320 4.303404 9.960723 9.988889 2.425812 2.419769 9.280268 0.000000 9.954702 4.326561 4.860109 7.469079 8.099836 9.550541 2.775061 3.651674 5.958537 2.496401 6.859619 8.147574 4.437149 6.796606 8.005773 4.756647 2.452764 3.846784 9.171837 9.121694 1.408522 2.836186 8.626371 1.410909 0.000000 10.038103 5.793491 4.235218 9.046208 8.153770 10.849079 3.654431 2.774555 6.638901 2.498415 7.635885 8.667688 5.077649 7.904724 9.102517 5.740332 2.456313 3.809960 9.770427 9.975093 2.845178 1.404352 8.828069 1.413664 2.474956 0.000000 6.459045 4.917210 8.172180 1.391997 6.647134 1.255825 10.322199 11.340481 5.020230 10.354525 3.836328 4.327159 6.975261 2.537851 1.497636 5.431890 8.003090 7.635543 3.785370 2.495089 7.628380 9.056110 5.810997 9.381759 8.378805 9.708987 0.000000 1.484662 7.541667 6.521594 8.788295 2.706146 8.499719 13.317527 13.190289 5.187399 12.619449 4.974138 3.761413 6.834932 6.214687 6.474883 6.495797 8.541440 7.168173 4.220910 5.620696 9.381426 9.189335 2.432046 11.184681 10.689343 10.520751 7.932999 0.000000 8.771650 5.491637 9.310520 1.482020 8.620995 2.735056 9.616378 11.008837 6.514000 9.941030 5.661977 6.502207 7.895446 4.241935 3.763992 6.432020 8.505989 8.522344 6.171721 4.925198 7.754498 9.545784 7.967910 9.242465 8.164119 9.896318 2.433550 10.221665 0.000000 5.791908 3.297892 2.519271 7.254266 3.540358 8.629174 8.220112 8.470769 2.570386 7.670316 3.964947 4.743083 1.102622 4.936778 6.279123 2.190653 3.482111 2.137806 6.138787 6.798372 4.073203 4.597811 4.499399 6.201692 5.466892 5.868038 7.440501 6.171677 8.589533 0.000000 7.242092 2.589785 3.254123 6.889092 5.118871 8.654267 6.826702 7.422632 3.305100 6.466141 4.602490 5.740297 1.101303 5.122353 6.528719 2.145659 2.793086 2.192108 7.025558 7.370622 2.800381 4.126239 5.879497 5.084455 4.119123 5.116564 7.406913 7.811619 8.045280 1.798273 0.000000 5.847098 2.166335 5.718225 2.409367 5.063493 4.018904 8.289942 9.244246 2.724316 8.212689 2.175781 3.457080 4.270639 1.090296 2.176343 2.736831 5.413615 5.014345 3.921215 3.450699 5.052265 6.602917 4.716994 7.072193 5.994278 7.359773 2.764911 7.138428 3.805501 4.855807 4.654239 0.000000 3.739305 3.263454 3.219599 6.049571 1.766905 6.953107 9.182534 9.419118 1.041302 8.638859 2.061761 2.534884 2.545081 3.366279 4.514225 2.094224 4.522890 3.212678 3.950292 4.755791 5.100374 5.549914 2.373204 7.186474 6.459850 6.822941 5.873221 4.437651 7.506351 2.259774 3.527460 3.742329 0.000000 2.331295 6.428529 7.420964 5.814775 3.962871 4.953401 12.591740 12.925386 4.616373 12.170468 3.451572 2.163051 7.026917 3.923254 3.432158 5.922397 8.614083 7.570615 1.092473 2.172261 8.986574 9.486784 2.692218 10.874067 10.143667 10.595083 4.665823 3.730558 7.091601 6.847901 7.897623 5.013541 4.625333 0.000000 4.781617 6.337788 8.534667 4.036369 5.858928 2.538473 12.236345 12.902860 5.360752 12.042698 3.945976 3.457386 7.751903 3.443171 2.172060 6.332706 9.087333 8.363427 2.183587 1.093646 9.097755 10.044301 4.694688 10.914439 10.055249 10.928535 2.669433 6.233010 5.026644 7.889670 8.441438 4.339550 5.833998 2.532795 0.000000 8.333031 2.330370 4.042227 6.119593 6.461283 8.176455 4.836929 5.775165 4.132361 4.661912 5.093922 6.443307 2.674024 5.099036 6.415836 2.798837 2.189229 2.798376 7.521188 7.522147 1.094886 3.455738 6.959742 3.418860 2.168030 3.939472 6.939313 9.129796 7.030487 3.755111 2.278594 4.307128 4.723519 8.515504 8.510914 0.000000 8.485730 5.597864 2.476386 9.118798 6.552243 10.645391 5.784571 4.857424 5.646335 4.675198 6.744333 7.524119 4.194682 7.378936 8.600937 5.074290 2.168180 2.670801 8.731652 9.220940 3.441548 1.094421 7.368296 3.424830 3.930181 2.180742 9.504448 8.754856 10.217352 4.665029 4.594434 7.102404 5.521721 9.417252 10.220492 4.345609 0.000000 10.602420 4.570204 5.839429 7.335685 8.813773 9.524476 2.427846 3.971561 6.498232 2.690629 7.293991 8.650723 5.096683 7.041610 8.186986 5.239771 3.454862 4.748957 9.594022 9.402365 2.190410 3.928483 9.261373 2.169087 1.092805 3.453301 8.382253 11.425079 7.859063 6.156375 4.641061 6.128979 7.112599 10.611043 10.289731 2.522568 5.022632 0.000000 10.743630 6.850177 4.914498 9.977540 8.903351 11.716295 3.974071 2.427791 7.568845 2.693096 8.543263 9.499703 6.054101 8.843550 10.000480 6.750652 3.459616 4.697152 10.584142 10.820446 3.937554 2.190498 9.592498 2.171786 3.453067 1.092857 10.608382 11.151239 10.802378 6.772012 6.136777 8.341624 7.686195 11.363149 11.752842 5.031768 2.549905 4.335524 0.000000 2.131551 7.562345 6.571349 9.106058 2.710537 8.951019 13.484455 13.418739 5.241608 12.807525 5.194971 4.115683 6.685253 6.483472 6.857136 6.474436 8.613668 7.170071 4.723456 6.102347 9.433155 9.335663 2.739609 11.342831 10.789387 10.703217 8.324668 1.102490 10.552070 5.895531 7.583129 7.345221 4.428344 4.336247 6.768339 9.126509 8.919423 11.512109 11.373042 0.000000 2.132008 7.533451 5.921088 9.090258 2.665541 8.953646 12.870395 12.574511 5.190250 12.090670 5.163197 4.096350 6.608350 6.460214 6.847518 6.427076 8.062633 6.716509 4.724270 6.104129 9.025454 8.567476 2.713693 10.668015 10.297489 9.896921 8.317943 1.102290 10.538601 5.960821 7.634457 7.317802 4.356050 4.350846 6.779436 8.899072 8.036714 11.105233 10.451460 1.798470 0.000000 2.056599 8.490195 7.560993 9.358848 3.771416 8.810733 14.290195 14.143550 6.154409 13.591931 5.781026 4.453456 7.906354 6.917898 6.985505 7.494785 9.571844 8.224606 4.601362 5.959337 10.403203 10.188514 3.304857 12.174160 11.692279 11.501468 8.385248 1.098372 10.748716 7.262346 8.884288 7.902645 5.468522 3.875715 6.402713 10.147712 9.734657 12.417498 12.105386 1.816984 1.818044 0.000000 9.373226 5.260419 9.214346 2.056485 8.967871 3.799384 8.826600 10.364225 6.655555 9.255707 6.010673 7.027313 7.711494 4.624370 4.454156 6.341107 8.147761 8.318356 6.887637 5.737662 7.249718 9.186523 8.449752 8.646967 7.531727 9.426174 3.310140 10.786256 1.098492 8.495273 7.731367 3.947407 7.684320 7.869266 5.970133 6.518572 9.947603 7.111807 10.342266 11.065986 11.045439 11.393190 0.000000 9.062925 6.172208 9.712111 2.130857 9.059954 2.716087 9.852787 11.145167 7.062951 10.151882 6.141470 6.872475 8.522207 4.746356 4.111161 7.058760 8.924239 8.997878 6.420541 5.126538 8.231461 9.850580 8.342108 9.524132 8.559344 10.141384 2.724826 10.523546 1.102899 9.235089 8.752002 4.422223 8.024906 7.273967 5.088218 7.616593 10.490562 8.281455 10.979681 10.956128 10.798438 10.990554 1.817203 0.000000 9.066665 6.144802 10.077960 2.130634 9.056577 2.723418 10.566802 12.022720 7.063896 10.925293 6.141965 6.874795 8.528930 4.745378 4.114123 7.050411 9.365751 9.289612 6.425768 5.132818 8.608302 10.468830 8.342611 10.206186 9.072706 10.868522 2.729191 10.527096 1.102927 9.146448 8.646792 4.415879 8.032977 7.280477 5.097085 7.810028 11.130293 8.741394 11.801337 10.807370 10.946663 11.001583 1.817192 1.797959 0.000000 C19H16N2O8 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 0 384.21189999999973 AuxInfo=1/0/N:29,28,21,22,20,25,26,19,14,13,17,15,24,12,11,18,16,27,23,9,10,3,2,6,5,7,8,4,1/E:(3,4)(6,7)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,25.1,26.1,27.1/rA:45OO1O1OO1O1O1O1NNC3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;;s7s8;s9;s11;;s11;s14;s2s9s13;;s3s13s17;s12;s15s19;s17;s17;s1s5s12;s10;s21s24;s22s24;s4s6s15;s1;s4;s13;s13;s14;s9;s19;s20;s21;s22;s25;s26;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1958028 0.0769091 0.0585222 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= 21321 NPrTT= 111342 LenC2= 16056 LenP2D= 48440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 4.42D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 299 299 299 299 299 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1442.44106732610 -1442.53097334376 -0.089906017661 -1431.69715287040 10.833820473363 -1442.55940228173 -10.862249411331 -1442.58030840226 -0.020906120531 -1443.05346348914 -0.473155086882 -1443.08311505760 -0.029651568457 -1443.11515315365 -0.032038096055 -1443.11450054862 0.000652605038 -1443.11725600066 -0.002755452043 -1443.11826325221 -0.001007251549 -1443.11859998966 -0.000336737454 -1443.11867391083 -0.000073921166 -1443.11869554227 -0.000021631444 -1443.11876917393 -0.000073631656 -1443.11876887643 0.000000297497 -1443.11876909218 -0.000000215748 -1443.11877553623 -0.000006444051 -1443.11877650968 -0.000000973454 -1443.11877673601 -0.000000226331 -1443.11877675282 -0.000000016811 -1443.11877675330 -0.000000000480 -1443.11877675338 -0.000000000078 -1443.11877675340 -0.000000000014 -1443.11877675 24 1.436637932505e+03 -8.462120475375e+03 3.038697496088e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334084 IEndB= 334084 NGot= 402653184 MDV= 402439747 LenX= 402439747 LenY= 402335622 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652408 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= 610000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 8.61D+02 1.54D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 6.91D+02 4.92D+00. 135 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 1.82D+00 1.07D-01. 135 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 1.37D-03 3.68D-03. 120 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 3.08D-07 4.11D-05. 30 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 3.02D-11 8.28D-07. 3 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 7.54D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 693 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.077 -33.114 321.224 -8.397 17.174 156.138 619.584 -63.177 681.436 -34.566 87.065 325.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7926.900S 2018-04-13T15:12:15.000+02:00 -18.83442 -18.81811 -18.80937 -18.80933 -18.79014 -18.78279 -18.77032 -18.76791 -14.21960 -14.05835 -10.05971 -10.04040 -10.03654 -10.02053 -9.99028 -9.99008 -9.97033 -9.95761 -9.95690 -9.95543 -9.94995 -9.94877 -9.94848 -9.94438 -9.94436 -9.93829 -9.93693 -9.92971 -9.92858 -1.11863 -1.03773 -1.01907 -0.98212 -0.97657 -0.96351 -0.95782 -0.94034 -0.88748 -0.82937 -0.80871 -0.76074 -0.74412 -0.73121 -0.71746 -0.69741 -0.68951 -0.66606 -0.66308 -0.61677 -0.60930 -0.58762 -0.57072 -0.54952 -0.54651 -0.53181 -0.52785 -0.50288 -0.49809 -0.48877 -0.47722 -0.47572 -0.46570 -0.45909 -0.45186 -0.44920 -0.44723 -0.43340 -0.43308 -0.42981 -0.42281 -0.41539 -0.41281 -0.40880 -0.40587 -0.40063 -0.39724 -0.39179 -0.38905 -0.37861 -0.37543 -0.37170 -0.36964 -0.36322 -0.35938 -0.34486 -0.34243 -0.34052 -0.33360 -0.32549 -0.31375 -0.29734 -0.28344 -0.27834 -0.27002 -0.26777 -0.26556 -0.26489 -0.26275 -0.25808 -0.24688 -0.24067 -0.23678 -0.22748 -0.22557 -0.15406 -0.12517 -0.11017 -0.07683 -0.07406 -0.06106 -0.03276 -0.02370 0.01241 0.01963 0.03572 0.04764 0.06835 0.07386 0.07911 0.08695 0.09118 0.09573 0.09908 0.10207 0.11674 0.12783 0.13144 0.13329 0.13836 0.14134 0.14380 0.14795 0.15073 0.15612 0.15730 0.16342 0.16678 0.16738 0.16978 0.17800 0.18170 0.18432 0.18875 0.19251 0.20523 0.20573 0.21285 0.21768 0.22181 0.22565 0.23127 0.23901 0.24080 0.24480 0.24819 0.25178 0.25732 0.26153 0.26862 0.27735 0.27808 0.27875 0.28580 0.29256 0.29464 0.29814 0.30314 0.30628 0.31256 0.31767 0.32261 0.32656 0.33091 0.33651 0.33697 0.33844 0.34157 0.34954 0.35853 0.36293 0.36581 0.36719 0.37362 0.37600 0.38103 0.38352 0.39424 0.39655 0.40660 0.41525 0.41787 0.42427 0.43119 0.43430 0.43516 0.44839 0.45297 0.46097 0.46707 0.47270 0.48274 0.48766 0.49822 0.50408 0.51491 0.52361 0.53089 0.53489 0.54249 0.55336 0.57176 0.58016 0.58866 0.59658 0.60081 0.61114 0.62497 0.63284 0.64161 0.65692 0.66731 0.67276 0.67719 0.68418 0.68598 0.69469 0.70393 0.71287 0.71840 0.72509 0.73589 0.74838 0.75966 0.76447 0.78775 0.79348 0.80100 0.81230 0.81877 0.82551 0.82911 0.83665 0.84658 0.85912 0.87170 0.88037 0.88958 0.89688 0.90157 0.91078 0.91472 0.95458 0.96018 0.96857 0.97026 0.99653 1.00580 1.02613 1.02765 1.03142 1.03727 1.04519 1.06094 1.07039 1.07911 1.09479 1.10260 1.11031 1.12219 1.14723 1.16588 1.17546 1.19573 1.20472 1.21962 1.25211 1.27543 1.29396 1.32022 1.34681 1.36200 1.39005 1.43193 1.45802 1.50198 1.53640 1.63698 1.64780 1.67378 1.70837 1.71988 1.73583 1.74022 22.23502 22.26800 22.42726 22.47055 22.48871 22.49555 22.49898 22.51259 22.53919 22.55827 22.58284 22.60721 22.61070 22.63373 22.67255 22.69234 22.71974 22.74462 22.76758 31.33208 31.49454 41.43961 41.48436 41.49867 41.51305 41.52487 41.53516 41.54494 41.54534 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 45 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.275376 -0.252127 -0.192538 -0.276184 -0.302847 -0.245474 -0.199467 -0.199905 -0.457055 0.027825 0.371012 0.023561 -0.696926 -0.449460 0.300219 0.201957 0.314916 0.144337 -0.303715 -0.384684 -0.315004 -0.332946 0.220522 0.387051 -0.383618 -0.364753 0.160116 -0.495557 -0.498410 0.271402 0.268107 0.347448 0.395324 0.279869 0.278973 0.301312 0.286444 0.290684 0.290926 0.246631 0.251018 0.239155 0.239067 0.244395 0.243775 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 27 28 29 O O O O O O O O N N C C C C C C C C C C C C C C C C C C C -0.275376 -0.252127 -0.192538 -0.276184 -0.302847 -0.245474 -0.199467 -0.199905 -0.061731 0.027825 0.371012 0.023561 -0.157417 -0.102012 0.300219 0.201957 0.314916 0.144337 -0.023846 -0.105711 -0.013692 -0.046502 0.220522 0.387051 -0.092934 -0.073827 0.160116 0.241247 0.228827 0.00000 2.01373901e+00 -1.21642022e+00 6.15323032e-01 3.53076827e+02 -3.31142657e+01 3.21223980e+02 -8.39677364e+00 1.71736039e+01 1.56137817e+02 -2.7795 -0.0008 -0.0007 -0.0004 1.0260 4.6102 11.0999 15.7377 30.4150 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9694 15.6049 30.4142 34.8451 43.0246 54.1609 67.3692 69.5745 76.6482 78.5909 93.5885 95.5063 100.1700 115.4759 129.1439 138.0861 155.9431 167.6519 187.7925 222.6030 239.3164 262.9148 268.7947 274.5811 288.2330 290.9731 308.0516 327.8324 356.6750 408.3601 420.7447 433.0936 443.9787 450.1776 484.2651 492.2460 513.3774 525.0331 543.8939 557.6803 575.5398 616.5498 624.0088 656.7623 668.7518 677.5899 679.8819 715.0676 730.9656 740.5844 751.3734 776.4071 780.7698 795.8376 814.7335 862.4061 874.6271 885.6074 889.1725 913.8450 923.7886 935.1752 949.5774 966.7948 976.6025 997.9762 1003.2907 1006.3161 1012.0263 1025.6361 1062.1217 1081.2220 1089.9952 1111.2434 1114.5437 1114.7101 1121.5715 1144.2286 1151.5089 1153.3708 1188.3264 1198.1757 1215.7772 1231.2193 1243.3634 1257.8371 1273.0038 1280.3475 1303.9808 1309.5295 1366.9921 1386.4835 1403.5821 1411.7703 1413.5002 1424.7091 1429.0256 1452.5125 1452.8790 1456.8524 1461.2535 1461.8328 1467.5738 1481.4845 1515.8271 1570.8256 1578.8216 1583.8633 1600.3046 1608.4199 1613.9149 1627.7695 1646.8171 3005.8456 3010.7472 3039.9279 3108.0322 3113.3981 3115.5117 3147.5397 3153.7716 3157.3875 3162.0291 3166.0486 3185.0750 3187.6255 3187.9132 3203.9370 3205.7760 8.2558 7.1738 7.5530 4.8584 9.7658 5.4451 3.8277 5.6327 5.9711 8.8703 5.3337 1.1676 1.2807 4.1284 6.5402 4.1226 6.2133 4.3669 5.4089 7.2667 6.1051 6.4916 6.1602 7.2272 9.0347 5.1659 5.7759 5.7024 6.0452 2.8949 4.7804 5.1776 5.1224 3.5590 5.7295 5.5606 6.3879 6.3120 6.0367 5.3109 4.7290 6.4266 7.0733 5.8219 4.5804 6.3858 6.6471 6.3113 4.5664 4.7715 6.0464 6.3292 4.7002 7.8095 4.8692 1.2491 1.4983 1.9116 5.2816 7.6760 1.7373 2.1374 2.7663 4.3745 1.4091 1.8351 1.3579 2.0222 1.4369 2.7159 5.4085 3.1998 3.1967 1.4249 1.2639 1.2610 1.4727 1.4834 1.4717 1.5537 1.3967 2.4238 3.8349 3.2531 2.5694 1.5195 2.1709 2.3028 1.8195 1.6321 7.5664 7.9128 11.3617 2.9902 3.6348 1.2532 1.3855 1.0497 1.0497 1.3273 1.0675 1.0531 2.1551 2.0481 3.4543 9.8362 5.7091 5.7933 7.4828 6.5547 8.1985 7.1287 2.5531 1.0297 1.0294 1.0586 1.1046 1.1049 1.1049 1.0927 1.1047 1.1053 1.0900 1.0892 1.0944 1.0963 1.0961 1.0927 1.0832 0.0006 0.0010 0.0041 0.0035 0.0107 0.0094 0.0102 0.0161 0.0207 0.0323 0.0275 0.0063 0.0076 0.0324 0.0643 0.0463 0.0890 0.0723 0.1124 0.2122 0.2060 0.2644 0.2622 0.3210 0.4422 0.2577 0.3229 0.3611 0.4531 0.2844 0.4986 0.5722 0.5949 0.4250 0.7916 0.7938 0.9919 1.0252 1.0522 0.9732 0.9229 1.4393 1.6228 1.4795 1.2069 1.7274 1.8103 1.9013 1.4375 1.5419 2.0112 2.2479 1.6882 2.9142 1.9043 0.5474 0.6753 0.8833 2.4603 3.7768 0.8735 1.1014 1.4696 2.4091 0.7918 1.0768 0.8053 1.2066 0.8671 1.6833 3.5948 2.2039 2.2377 1.0367 0.9251 0.9232 1.0915 1.1443 1.1497 1.2177 1.1621 2.0502 3.3398 2.9055 2.3403 1.4165 2.0728 2.2241 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