Gaussian 09 GINC-KIMIK2030 CBGUSER 000276826 EM64L-G09RevD.01 21-Mar-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 288.2154999999998 0 1 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15675.inp" -scrdir="/scratch/" chk=000276826.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 000276826 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 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 1 1 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 1.0078250 1.0078250 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 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 (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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 7 8 7 8 10 12 21 22 6 8 24 25 7 9 11 26 17 18 13 14 15 16 15 27 16 28 29 30 19 31 20 32 23 33 23 34 35 36 37 38 39 40 41 1.2056 1.2035 1.4484 1.4418 1.4454 1.4163 1.4875 1.4875 1.498 1.5213 1.1108 1.1113 1.4963 1.3415 1.4613 1.1032 1.4065 1.4066 1.4097 1.4055 1.419 1.4172 1.3878 1.0916 1.3898 1.092 1.088 1.0879 1.3959 1.0927 1.3959 1.0925 1.3983 1.0897 1.3982 1.0897 1.1049 1.1029 1.1016 1.1029 1.1049 1.1016 1.0874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 12 12 21 6 6 6 8 8 24 5 5 7 1 1 3 2 2 3 6 6 11 3 3 17 9 9 13 4 4 15 11 11 15 11 11 16 12 12 13 12 12 14 10 10 19 10 10 20 17 17 23 18 18 23 4 4 4 35 35 36 4 4 4 38 38 39 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 23 23 23 8 10 10 21 22 22 8 24 25 24 25 25 7 9 9 3 6 6 3 5 5 11 26 26 17 18 18 13 14 14 15 16 16 15 27 27 16 28 28 13 29 29 14 30 30 19 31 31 20 32 32 23 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 111.1372 124.4409 124.422 117.3916 117.3816 112.1134 105.7889 112.4791 111.9862 110.3353 110.6754 105.6624 108.3674 129.3975 122.218 124.4326 128.5362 107.0302 125.1268 127.196 107.6763 126.5633 118.525 114.9059 119.8436 119.8119 120.3445 119.0255 122.5324 118.4318 120.6323 120.7149 118.3507 121.1017 119.5902 119.3043 121.1567 119.6327 119.2055 120.4692 120.3138 119.2085 120.4755 120.3576 119.1597 119.3591 120.8448 119.7898 119.3597 120.8759 119.7584 120.6405 119.3871 119.9724 120.637 119.3898 119.9732 109.7222 109.5473 113.5509 106.7253 108.5809 108.4801 109.5442 109.7221 113.5545 106.7235 108.4807 108.5814 119.6586 120.1703 120.1711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 10 10 7 7 8 8 21 21 22 22 12 12 12 22 22 22 12 12 12 21 21 21 8 8 24 24 25 25 6 6 24 24 25 25 5 5 9 9 5 5 7 7 6 6 26 26 3 3 18 18 3 3 17 17 9 9 14 14 9 9 13 13 4 4 16 16 4 4 15 15 11 11 27 27 11 11 28 28 10 10 31 31 10 10 32 32 17 17 33 33 18 18 34 34 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 1 6 1 6 2 5 2 5 17 18 17 18 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 7 9 7 9 7 9 2 3 2 3 2 3 1 3 1 3 11 26 11 26 13 14 13 14 19 31 19 31 20 32 20 32 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 12 29 12 29 12 30 12 30 23 33 23 33 23 34 23 34 20 41 20 41 19 41 19 41 -179.613 0.0294 0.3294 179.9718 -179.6823 -0.0109 0.3753 -179.9533 -22.3533 157.6632 157.5816 -22.402 24.2167 -162.1995 162.4489 -23.9673 -55.4097 -172.2621 66.2929 164.2665 47.4141 -74.0309 172.186 55.3375 -66.3682 -47.4859 -164.3344 73.9599 0.0296 178.524 120.5495 -60.9561 -120.6248 57.8696 179.6507 -0.0119 57.7437 -121.9189 -58.8457 121.4917 179.5865 -0.0364 0.9617 -178.6612 1.1206 -177.9612 179.4317 0.3498 -144.5479 36.6389 34.5627 -144.2505 179.8868 0.7988 -0.1297 -179.2177 179.8897 0.7756 -0.0938 -179.2079 179.7194 0.4396 -1.4184 179.3018 179.6395 0.4684 0.8195 -178.3515 173.0713 -5.8625 -0.6614 -179.5951 -173.6571 5.3573 0.0702 179.0846 1.3563 -179.6982 -179.3618 -0.4164 -0.1637 -179.1897 179.0109 -0.0152 0.2338 -179.7726 179.3316 -0.6748 0.2171 -179.7926 179.3413 -0.6684 -0.1131 179.8909 179.8934 -0.1027 -0.1154 179.8806 179.8943 -0.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11911 LenP2D= 37487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 5.83D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00303 0.00548 0.00710 0.00781 0.01033 0.01111 0.01141 0.01359 0.01479 0.01748 0.01770 0.01867 0.01901 0.02006 0.02018 0.02033 0.02065 0.02080 0.02089 0.02094 0.02106 0.02112 0.02123 0.02127 0.02129 0.02130 0.02145 0.02219 0.02619 0.02950 0.03936 0.04820 0.06943 0.06970 0.06989 0.07151 0.07261 0.08900 0.10153 0.15696 0.15876 0.15982 0.15995 0.15999 0.16000 0.16000 0.16000 0.16002 0.16003 0.16014 0.16021 0.16025 0.16063 0.16077 0.16130 0.21945 0.21987 0.22005 0.22872 0.23176 0.23501 0.23598 0.24075 0.24338 0.24853 0.24918 0.25002 0.25006 0.25073 0.25336 0.27294 0.29481 0.31739 0.31874 0.31904 0.32534 0.32707 0.33062 0.33152 0.33364 0.33369 0.33413 0.33505 0.33516 0.33766 0.33780 0.34234 0.34534 0.34636 0.34842 0.34844 0.35042 0.35121 0.35142 0.35776 0.36240 0.37287 0.38458 0.39770 0.40511 0.41152 0.41183 0.42037 0.43617 0.44110 0.44302 0.45632 0.45945 0.46073 0.46727 0.47242 0.48078 0.48953 0.58768 0.84125 1.02945 RFO step: Lambda=-2.56433118D-08. 1 2 0.00067664 0.00000030 0.00000038 0.00000033 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 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 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 2.38014 2.37183 2.74741 2.68827 2.72320 2.63164 2.77898 2.77915 2.85309 2.89458 2.09127 2.09122 2.79721 2.59944 2.74965 2.08127 2.68015 2.68000 2.70220 2.70356 2.71112 2.71296 2.64456 2.07342 2.64557 2.06491 2.06570 2.06623 2.66614 2.06258 2.66615 2.06303 2.67124 2.07029 2.67138 2.07029 2.09443 2.08030 2.09449 2.08026 2.09435 2.09463 2.07025 1.94216 2.16680 2.17423 2.09703 2.09825 2.08791 1.82998 1.98371 1.98626 1.89862 1.89445 1.86792 1.89455 2.29380 2.09481 2.17129 2.24001 1.87185 2.20102 2.19594 1.88621 2.28084 1.98733 2.01501 2.09375 2.09413 2.09530 2.06369 2.18700 2.03250 2.11854 2.11687 2.04777 2.13793 2.07023 2.07502 2.12684 2.09741 2.05893 2.10574 2.10110 2.07635 2.11559 2.09582 2.07178 2.08794 2.09448 2.10058 2.08852 2.09541 2.09911 2.10561 2.08104 2.09653 2.10503 2.08139 2.09677 1.94949 1.90952 1.94917 1.88331 1.88627 1.88374 1.90960 1.94903 1.95022 1.88302 1.88343 1.88617 2.08394 2.09968 2.09957 3.13617 0.00143 -0.00574 -3.14049 3.13847 0.00320 -0.00279 -3.13807 -0.59578 2.54909 2.54544 -0.59288 0.00440 -3.13654 -3.13974 0.00251 -1.05737 -3.14143 1.05737 2.08675 0.00270 -2.08169 3.13337 1.04992 -1.06511 -0.01076 -2.09421 2.07395 0.00723 -3.12776 2.07850 -1.05650 -2.06033 1.08786 3.14152 -0.00637 1.01368 -2.13420 -1.01301 2.12229 -3.13993 -0.00554 -0.00405 3.13034 -0.00199 3.13679 -3.13636 0.00242 3.13109 -0.01110 -0.00766 3.13334 3.14057 0.01929 -0.00431 -3.12558 3.13643 0.01284 -0.00188 -3.12548 -3.14079 -0.00005 0.00135 -3.14110 3.14126 -0.00224 -0.00092 3.13877 -3.14123 0.00055 -0.00027 3.14151 -3.14154 0.00084 0.00068 -3.14012 -0.00077 3.14064 -3.14151 -0.00010 -0.00007 3.14074 -3.13980 0.00101 0.00674 -3.13706 3.12794 -0.01586 0.00574 -3.13760 3.12930 -0.01404 -0.00293 3.13829 3.14088 -0.00108 -0.00335 3.13861 3.14000 -0.00122 -0.00004 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 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0.00005 -0.00001 0.00006 -0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00001 0.00007 -0.00007 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00002 0.00003 -0.00005 0.00000 -0.00008 0.00004 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00002 -0.00009 -0.00004 -0.00016 0.00003 -0.00009 -0.00051 -0.00056 -0.00059 -0.00064 0.00067 0.00058 0.00013 0.00004 -0.00040 -0.00039 -0.00034 0.00014 0.00014 0.00019 -0.00017 -0.00012 -0.00013 -0.00071 -0.00066 -0.00067 -0.00028 -0.00031 -0.00040 -0.00043 -0.00038 -0.00040 0.00015 0.00027 0.00024 0.00035 0.00024 0.00036 0.00012 0.00020 0.00014 0.00022 -0.00004 -0.00015 -0.00007 -0.00017 0.00025 0.00053 0.00036 0.00064 -0.00001 -0.00009 0.00004 -0.00004 0.00006 -0.00001 0.00001 -0.00005 -0.00009 0.00012 -0.00034 -0.00013 -0.00003 -0.00010 0.00025 0.00017 -0.00009 0.00001 0.00001 0.00010 0.00000 0.00002 -0.00009 -0.00007 0.00022 0.00013 0.00001 -0.00008 -0.00004 -0.00006 0.00003 0.00001 -0.00005 -0.00001 0.00003 0.00007 -0.00005 -0.00001 0.00001 0.00006 0.00001 0.00004 -0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00009 -0.00004 0.00003 0.00008 -0.00006 0.00002 -0.00005 -0.00008 -0.00001 0.00002 0.00002 -0.00004 0.00007 -0.00001 0.00008 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00004 0.00000 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00004 0.00001 0.00005 -0.00005 0.00000 0.00004 -0.00010 0.00006 0.00002 -0.00010 0.00010 -0.00013 0.00012 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00007 -0.00006 -0.00008 0.00012 -0.00004 0.00002 0.00006 -0.00007 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00005 -0.00008 0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00010 0.00004 0.00003 0.00004 0.00003 0.00001 0.00000 0.00000 0.00007 0.00013 -0.00004 0.00002 -0.00029 -0.00040 -0.00018 -0.00029 -0.00055 -0.00064 -0.00067 -0.00076 0.00108 0.00087 -0.00012 -0.00033 -0.00065 -0.00065 -0.00061 0.00055 0.00055 0.00058 -0.00007 -0.00002 -0.00001 -0.00126 -0.00122 -0.00121 -0.00042 -0.00041 -0.00062 -0.00061 -0.00063 -0.00062 0.00039 0.00050 0.00057 0.00067 0.00058 0.00068 0.00026 0.00020 0.00025 0.00019 -0.00010 -0.00006 -0.00008 -0.00005 0.00060 0.00102 0.00057 0.00098 -0.00008 -0.00017 0.00001 -0.00008 0.00009 0.00002 0.00000 -0.00007 0.00017 0.00038 -0.00021 0.00001 -0.00033 -0.00039 0.00008 0.00002 -0.00035 -0.00025 -0.00015 -0.00006 0.00023 0.00029 0.00003 0.00009 0.00025 0.00015 0.00003 -0.00006 0.00000 -0.00006 0.00006 0.00000 -0.00001 0.00002 0.00009 0.00011 -0.00001 0.00002 0.00006 0.00009 0.00000 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 2.38005 2.37179 2.74743 2.68835 2.72314 2.63166 2.77892 2.77907 2.85308 2.89460 2.09129 2.09118 2.79728 2.59943 2.74973 2.08127 2.68013 2.68002 2.70219 2.70354 2.71113 2.71293 2.64459 2.07343 2.64561 2.06492 2.06570 2.06624 2.66617 2.06259 2.66615 2.06304 2.67124 2.07030 2.67142 2.07029 2.09442 2.08031 2.09451 2.08027 2.09432 2.09467 2.07025 1.94220 2.16674 2.17424 2.09707 2.09815 2.08796 1.83000 1.98361 1.98636 1.89849 1.89457 1.86792 1.89459 2.29379 2.09479 2.17128 2.24009 1.87179 2.20094 2.19606 1.88617 2.28086 1.98739 2.01494 2.09375 2.09414 2.09529 2.06366 2.18699 2.03254 2.11859 2.11679 2.04780 2.13789 2.07027 2.07503 2.12683 2.09741 2.05894 2.10574 2.10111 2.07634 2.11556 2.09582 2.07180 2.08795 2.09448 2.10057 2.08854 2.09541 2.09909 2.10560 2.08104 2.09654 2.10501 2.08141 2.09676 1.94947 1.90947 1.94919 1.88335 1.88630 1.88374 1.90958 1.94892 1.95026 1.88305 1.88347 1.88620 2.08394 2.09967 2.09957 3.13624 0.00155 -0.00578 -3.14047 3.13818 0.00280 -0.00298 -3.13836 -0.59633 2.54845 2.54477 -0.59364 0.00548 -3.13566 -3.13987 0.00218 -1.05802 3.14111 1.05676 2.08730 0.00325 -2.08111 3.13330 1.04990 -1.06512 -0.01202 -2.09543 2.07274 0.00681 -3.12817 2.07787 -1.05711 -2.06096 1.08724 -3.14128 -0.00587 1.01425 -2.13353 -1.01243 2.12298 -3.13967 -0.00534 -0.00380 3.13053 -0.00209 3.13673 -3.13644 0.00237 3.13169 -0.01008 -0.00708 3.13433 3.14049 0.01912 -0.00429 -3.12566 3.13652 0.01285 -0.00188 -3.12555 -3.14062 0.00033 0.00114 -3.14109 3.14093 -0.00262 -0.00084 3.13879 -3.14157 0.00030 -0.00042 3.14145 -3.14132 0.00113 0.00071 -3.14003 -0.00053 3.14079 -3.14148 -0.00016 -0.00007 3.14068 -3.13974 0.00101 0.00673 -3.13704 3.12802 -0.01575 0.00573 -3.13758 3.12936 -0.01395 -0.00294 3.13830 3.14085 -0.00109 -0.00334 3.13860 3.13998 -0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004167 0.000677 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.675780e-08 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 1 2 3 3 3 4 4 4 5 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 7 8 7 8 10 12 21 22 6 8 24 25 7 9 11 26 17 18 13 14 15 16 15 27 16 28 29 30 19 31 20 32 23 33 23 34 35 36 37 38 39 40 41 1.2595 1.2551 1.4539 1.4226 1.4411 1.3926 1.4706 1.4707 1.5098 1.5317 1.1067 1.1066 1.4802 1.3756 1.4551 1.1014 1.4183 1.4182 1.4299 1.4307 1.4347 1.4356 1.3994 1.0972 1.4 1.0927 1.0931 1.0934 1.4109 1.0915 1.4109 1.0917 1.4136 1.0956 1.4136 1.0955 1.1083 1.1008 1.1084 1.1008 1.1083 1.1084 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 8 12 12 21 6 6 6 8 8 24 5 5 7 1 1 3 2 2 3 6 6 11 3 3 17 9 9 13 4 4 15 11 11 15 11 11 16 12 12 13 12 12 14 10 10 19 10 10 20 17 17 23 18 18 23 4 4 4 35 35 36 4 4 4 38 38 39 19 19 20 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 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 21 21 21 22 22 22 22 22 22 23 23 23 8 10 10 21 22 22 8 24 25 24 25 25 7 9 9 3 6 6 3 5 5 11 26 26 17 18 18 13 14 14 15 16 16 15 27 27 16 28 28 13 29 29 14 30 30 19 31 31 20 32 32 23 33 33 23 34 34 35 36 37 36 37 37 38 39 40 39 40 40 20 41 41 111.2773 124.1484 124.5743 120.1508 120.2207 119.6283 104.8502 113.6583 113.8045 108.7829 108.544 107.0242 108.5498 131.4253 120.0239 124.406 128.3433 107.2494 126.1093 125.818 108.0716 130.6825 113.8658 115.4515 119.9631 119.9848 120.0518 118.2404 125.306 116.4536 121.3835 121.2878 117.3288 122.4943 118.6156 118.89 121.8589 120.173 117.968 120.6502 120.3839 118.9659 121.2142 120.0814 118.7044 119.6302 120.0051 120.3544 119.6635 120.0584 120.27 120.6428 119.2348 120.1223 120.6093 119.2547 120.136 111.6975 109.4077 111.6793 107.9059 108.0751 107.9306 109.412 111.671 111.7395 107.8893 107.9126 108.0694 119.4008 120.3026 120.2966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 10 7 7 10 10 7 7 8 8 21 21 22 22 12 12 12 22 22 22 12 12 12 21 21 21 8 8 24 24 25 25 6 6 24 24 25 25 5 5 9 9 5 5 7 7 6 6 26 26 3 3 18 18 3 3 17 17 9 9 14 14 9 9 13 13 4 4 16 16 4 4 15 15 11 11 27 27 11 11 28 28 10 10 31 31 10 10 32 32 17 17 33 33 18 18 34 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 21 21 21 21 21 21 22 22 22 22 22 22 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 1 6 1 6 2 5 2 5 17 18 17 18 15 16 15 16 35 36 37 35 36 37 38 39 40 38 39 40 7 9 7 9 7 9 2 3 2 3 2 3 1 3 1 3 11 26 11 26 13 14 13 14 19 31 19 31 20 32 20 32 15 27 15 27 16 28 16 28 13 29 13 29 14 30 14 30 12 29 12 29 12 30 12 30 23 33 23 33 23 34 23 34 20 41 20 41 19 41 19 179.6896 0.0817 -0.3291 -179.937 179.8214 0.1831 -0.1599 -179.7981 -34.1359 146.0518 145.843 -33.9693 0.2521 -179.7103 -179.894 0.1437 -60.583 180.0096 60.5828 119.5622 0.1548 -119.272 179.5287 60.1558 -61.0263 -0.6166 -119.9895 118.8284 0.4145 -179.2076 119.0892 -60.5329 -118.0482 62.3298 -180.0044 -0.3648 58.0796 -122.2809 -58.0412 121.5984 -179.9049 -0.3174 -0.2322 179.3553 -0.1141 179.7249 -179.7002 0.1387 179.3983 -0.6357 -0.4386 179.5274 179.9411 1.1055 -0.2467 -179.0823 179.7044 0.7355 -0.1077 -179.0766 -179.9539 -0.0028 0.0771 -179.9718 179.9809 -0.1282 -0.0525 179.8383 -179.979 0.0313 -0.0152 179.9951 -179.9972 0.0481 0.039 -179.9157 -0.0444 179.9455 -179.9953 -0.0055 -0.0043 179.951 -179.8974 0.0579 0.3861 -179.7401 179.2176 -0.9086 0.3288 -179.771 179.2955 -0.8044 -0.1681 179.8106 179.9592 -0.0621 -0.1922 179.8291 179.9086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.635979 0.000000 2.350699 2.350297 0.000000 8.674662 8.938553 8.886030 0.000000 3.603690 2.444713 2.392757 6.720302 0.000000 2.437189 3.580139 2.367686 6.627830 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0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731448 0.000000 2.401983 2.388204 0.000000 8.674994 9.348653 9.073282 0.000000 3.656574 2.484300 2.392040 7.015353 0.000000 2.467920 3.629820 2.362426 6.764005 1.509790 0.000000 1.259518 3.584162 1.453864 8.156308 2.427434 1.480218 0.000000 3.575484 1.255118 1.422573 8.546850 1.531748 2.410630 2.374548 0.000000 2.956858 4.964303 3.662159 5.744611 2.630565 1.375566 2.474033 3.770951 0.000000 2.978438 2.985003 1.441054 10.500265 3.789186 3.753897 2.557826 2.535153 4.981749 0.000000 4.405202 5.805560 4.934706 4.291753 3.323131 2.572703 3.883386 4.738571 1.455051 6.318732 0.000000 7.286443 8.121661 7.712719 1.392604 5.727616 5.387170 6.767431 7.253346 4.352186 9.132810 2.899153 0.000000 5.149907 7.205104 6.135323 3.739172 4.731324 3.804469 4.920820 6.099098 2.476070 7.453188 1.429945 2.462469 0.000000 5.433496 5.651467 5.387227 3.744238 3.272426 3.181035 4.650356 4.803487 2.563233 6.826470 1.430664 2.470659 2.431915 0.000000 6.543385 8.224730 7.395977 2.465459 5.745117 5.036183 6.253558 7.203155 3.781631 8.754373 2.480576 1.434663 1.399442 2.820862 0.000000 6.768525 6.890644 6.781032 2.465154 4.604763 4.576213 6.038882 6.133196 3.835516 8.221363 2.474088 1.435635 2.808094 1.399977 2.451623 0.000000 2.933306 4.278486 2.475816 11.150699 4.808876 4.442678 3.050298 3.742409 5.476768 1.418273 6.891193 9.765722 7.867584 7.594047 9.224176 8.988642 0.000000 4.273440 2.953658 2.476018 11.389072 4.488335 4.783657 3.769015 3.039540 6.076956 1.418194 7.331560 10.052004 8.537421 7.673624 9.789933 9.038882 2.457093 0.000000 4.203788 5.236272 3.763637 12.557929 6.129730 5.837911 4.433626 4.929966 6.869139 2.445528 8.292034 11.171788 9.244784 8.993621 10.611224 10.390180 1.410862 2.826017 0.000000 5.223857 4.228696 3.764024 12.769236 5.882906 6.100413 4.953604 4.422776 7.354634 2.445877 8.659988 11.421897 9.818779 9.060728 11.104522 10.433587 2.826688 1.410867 2.440998 0.000000 9.415984 10.603344 10.107669 1.470571 8.200112 7.753708 9.060432 9.720795 6.591220 11.506353 5.190814 2.481770 4.278180 4.952197 2.878746 3.810296 12.046930 12.468703 13.444649 13.822293 0.000000 9.579688 9.566588 9.650136 1.470663 7.416443 7.452281 8.908218 8.927321 6.623565 11.091154 5.187776 2.482720 4.944799 4.278636 3.810771 2.878752 11.861409 11.865577 13.264887 13.268699 2.542399 0.000000 5.204562 5.225391 4.273640 13.314359 6.590466 6.552155 5.230724 5.213505 7.704191 2.832587 9.091549 11.939218 10.142614 9.657168 11.484096 11.053148 2.453904 2.453566 1.413559 1.413636 14.280807 13.923717 0.000000 4.382640 2.807820 3.141033 6.738082 1.106652 2.201154 3.203030 2.159288 3.043881 4.466803 3.431856 5.519979 4.824956 3.112262 5.694675 4.323667 5.615642 4.935019 6.883912 6.344865 7.978517 7.028420 7.203127 0.000000 4.378175 2.803778 3.134033 6.766228 1.106626 2.202905 3.197282 2.156166 3.055538 4.457957 3.452814 5.547420 4.850534 3.131370 5.723292 4.346251 5.382819 5.168195 6.694281 6.522609 8.007741 7.054170 7.191671 1.779436 0.000000 2.547178 5.679534 3.979936 6.253276 3.539696 2.081130 2.576472 4.435096 1.101361 5.118767 2.169687 4.888633 2.618454 3.502187 4.017556 4.643465 5.362760 6.317440 6.703672 7.486155 6.896119 7.292468 7.661049 4.016243 4.025545 0.000000 4.829442 7.616408 6.224088 4.618035 5.213771 4.034309 4.875216 6.433486 2.663058 7.430747 2.179781 3.449356 1.097209 3.429016 2.155453 3.905292 7.673853 8.592266 9.003657 9.794954 4.901344 5.918019 9.986572 5.422680 5.447327 2.328565 0.000000 5.384533 4.750440 4.861567 4.605574 2.546012 2.945764 4.405614 4.048336 2.831236 6.293087 2.193686 3.444620 3.434835 1.092703 3.913226 2.142145 7.194261 7.015246 8.566524 8.417517 5.909976 4.879353 9.115475 2.291019 2.298056 3.906272 4.350237 0.000000 7.206898 9.251926 8.287160 2.723892 6.767912 5.948196 7.064743 8.194522 4.628986 9.603939 3.456899 2.199910 2.152917 3.913719 1.093123 3.453403 9.980062 10.682544 11.345110 11.965165 2.532801 4.188706 12.274825 6.740697 6.770842 4.661023 2.458928 5.006214 0.000000 7.573239 7.048533 7.293230 2.717880 4.978895 5.247579 6.727797 6.461401 4.711073 8.727938 3.451212 2.197762 3.901293 2.150780 3.451560 1.093400 9.593756 9.432897 10.978930 10.839371 4.182700 2.526323 11.552460 4.579261 4.597709 5.606846 4.998501 2.437588 4.374414 0.000000 2.371377 4.771995 2.700976 10.659073 4.792302 4.152297 2.769835 4.018103 4.992728 2.179689 6.411113 9.276280 7.265604 7.244963 8.633540 8.614451 1.091471 3.445634 2.176745 3.918091 11.471751 11.457839 3.443080 5.694383 5.295001 4.737743 6.984454 6.975028 9.326163 9.299219 0.000000 4.774944 2.396604 2.702316 11.099120 4.204314 4.779465 4.048703 2.770764 6.104640 2.180387 7.228501 9.805896 8.505409 7.393458 9.678980 8.708360 3.446230 1.091708 3.917668 2.176048 12.247826 11.466493 3.442521 4.442208 4.894337 6.502430 8.680943 6.643793 10.620967 9.002803 4.347876 0.000000 4.656130 6.240319 4.641175 13.141209 6.969147 6.530628 5.100116 5.865648 7.440931 3.434836 8.874978 11.754895 9.721753 9.675026 11.101661 11.059344 2.168073 3.921549 1.095550 3.436599 13.952823 13.918727 2.180074 7.781662 7.487841 7.147812 9.382975 9.325374 11.768941 11.702490 2.497574 5.013199 0.000000 6.229672 4.685354 4.641610 13.498893 6.579157 6.944737 5.891054 5.094558 8.225934 3.435196 9.480154 12.175365 10.677129 9.785756 11.930011 11.131730 3.922218 2.168293 3.436679 1.095550 14.595171 13.925026 2.180290 6.917677 7.212421 8.418275 10.702091 9.080277 12.816029 11.468227 5.013620 2.496627 4.346690 0.000000 9.291523 10.764899 10.128348 2.143854 8.338041 7.780544 9.021748 9.832398 6.566442 11.498162 5.234639 2.819181 4.197646 5.178879 2.868780 4.179178 12.027106 12.449132 13.404641 13.783603 1.108324 3.285142 14.232795 8.067138 8.291400 6.767753 4.682009 6.178327 2.327435 4.675747 11.459557 12.238339 13.906019 14.550975 0.000000 10.484095 11.453504 11.088917 2.109575 9.098931 8.748456 10.087617 10.628452 7.628228 12.501230 6.205810 3.385152 5.361081 5.827746 3.963080 4.574678 13.079005 13.429042 14.481300 14.796920 1.100846 2.574641 15.293446 8.825752 8.855141 7.975665 6.002176 6.714279 3.620857 4.730450 12.521050 13.164351 15.006695 15.545304 1.786195 0.000000 9.293086 10.774351 10.134500 2.143655 8.341947 7.782111 9.024242 9.839989 6.566422 11.505586 5.234363 2.818917 4.199497 5.176459 2.871928 4.176227 11.930030 12.557107 13.320075 13.881575 1.108357 3.283204 14.241375 8.265743 8.099809 6.766924 4.685332 6.174324 2.335115 4.670918 11.273635 12.423918 13.754775 14.710258 1.794187 1.786502 0.000000 10.607644 10.660944 10.741831 2.109693 8.516644 8.526065 9.973330 10.028052 7.651669 12.182617 6.203684 3.385765 5.821857 5.362076 4.575092 3.963028 12.936516 12.962471 14.342038 14.365457 2.574783 1.100825 15.014887 8.119665 8.148050 8.265857 6.726438 5.980160 4.736967 3.614411 12.511143 12.559833 14.980769 15.020514 3.345328 2.130801 3.348375 0.000000 9.530471 9.209502 9.438628 2.143574 7.163747 7.325738 8.788690 8.640963 6.609036 10.871393 5.225013 2.817119 5.165213 4.191576 4.175453 2.865484 11.744853 11.537685 13.130720 12.947309 3.287413 1.108282 13.692958 6.625492 6.884588 7.352068 6.177199 4.653492 4.677249 2.320795 11.432826 11.055367 13.849195 13.538101 3.764673 3.351453 4.166503 1.785956 0.000000 9.543195 9.237207 9.459548 2.144533 7.183966 7.340756 8.804033 8.665350 6.620380 10.893437 5.235735 2.824056 5.173478 4.203080 4.181646 2.876136 11.658639 11.669018 13.057619 13.066310 3.281181 1.108430 13.715896 6.881902 6.669203 7.360762 6.184853 4.664852 4.681070 2.331050 11.258812 11.275934 13.709893 13.724289 4.164569 3.342005 3.754042 1.786339 1.794145 0.000000 6.199647 6.222765 5.369166 14.404666 7.680056 7.641180 6.301991 6.285769 8.775813 3.928114 10.172778 13.027646 11.201686 10.752227 12.552045 12.148462 3.446124 3.445857 2.181986 2.181990 15.359523 15.019235 1.095526 8.278819 8.266849 8.692534 11.011399 10.208579 13.325702 12.645842 4.348017 4.347346 2.516125 2.516328 15.299972 16.377061 15.308887 16.110319 14.785355 14.808548 0.000000 0.9842148 0.0837474 0.0778919 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= 246 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 15225 NPrTT= 78352 LenC2= 11778 LenP2D= 37069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 247 247 247 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.024544474712 -993.144925995526 -0.120381520814 -993.276525082769 -0.131599087243 -992.664762269707 0.611762813062 -993.425323172532 -0.760560902825 -993.464567539571 -0.039244367039 -993.467973112890 -0.003405573318 -993.468185264285 -0.000212151396 -993.468208249180 -0.000022984894 -993.468266161356 -0.000057912177 -993.468265205022 0.000000956334 -993.468266650648 -0.000001445626 -993.468266648032 0.000000002616 -993.468266684822 -0.000000036790 -993.468266686327 -0.000000001506 -993.468266686365 -0.000000000038 -993.468266686395 -0.000000000030 -993.468266686 17 9.894293517616e+02 -5.738673297647e+03 2.043145183444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.65610746e+00 -4.07222675e-01 -2.35968638e-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 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 1 1 0.018475983 0.075227923 -0.009276156 0.025460185 -0.070716777 0.008194483 -0.001481605 -0.005063205 0.000719798 -0.004508341 -0.015679364 -0.014135304 -0.011048211 -0.006008279 0.001242868 0.027538938 -0.007482551 0.004500417 -0.023433011 -0.067919228 0.008915901 -0.021039968 0.068514434 -0.008483729 -0.018256358 0.019199395 -0.003554939 -0.017833218 -0.001055605 0.000398065 0.012442176 0.006116240 -0.001665981 -0.016320194 0.003022393 0.006371089 0.000959666 0.005963928 -0.002201458 0.003167265 -0.008399532 0.003594175 -0.005932783 0.001448884 -0.004079351 -0.002549840 -0.005049842 0.003426587 -0.005450569 0.009576329 -0.006907211 -0.004068875 -0.009790839 0.006759774 0.004650169 0.006763551 -0.003678448 0.005511951 -0.006313804 0.003568664 -0.001285905 0.010488853 0.009663774 -0.000974111 0.009565188 0.010603665 0.010620287 0.000665595 -0.000227174 0.006834947 -0.002109803 -0.002928385 0.002680623 -0.000488638 0.002224090 0.004274423 -0.002734464 -0.002647956 0.001567793 0.002327684 -0.001664510 -0.001472536 0.000088649 0.001660312 -0.000478765 0.001592415 -0.002146132 0.000442936 -0.001976192 0.001960692 0.000586143 -0.002150600 0.001185100 0.000355972 0.002005640 -0.001065785 0.001497758 0.003168671 -0.001837241 0.001930730 -0.002975000 0.001782310 -0.002056577 -0.002169287 -0.000205372 0.000574027 -0.001107840 0.001350244 0.002728227 -0.003693239 -0.004360829 -0.000155754 0.001341261 -0.001136842 -0.002401304 -0.000905409 -0.001411606 0.002741778 -0.003608047 -0.004404220 0.005705947 0.000320512 -0.000103378 0.075227923 0.014774572 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -993.491164680634 -993.491211540604 -0.000046859970 -993.491210065270 0.000001475334 -993.491211847336 -0.000001782067 -993.491211858154 -0.000000010818 -993.491211869159 -0.000000011005 -993.491211869378 -0.000000000219 -993.491211869467 -0.000000000090 -993.491211869472 -0.000000000004 -993.491211869 9 9.885365976291e+02 -5.698523648025e+03 2.023688338168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284356. IVT= 234092 IEndB= 234092 NGot= 939524096 MDV= 308756689 LenX= 308756689 LenY= 308685492 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 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 -18.752312 -18.745482 -14.055655 -14.045950 -10.014985 -10.006961 -9.964233 -9.947615 -9.947433 -9.947169 -9.922342 -9.920137 -9.919623 -9.919292 -9.917693 -9.916506 -9.914193 -9.912798 -9.900853 -9.900639 -9.900198 -9.899893 -9.899345 -0.970521 -0.950377 -0.888319 -0.873319 -0.786860 -0.776271 -0.746720 -0.710117 -0.696155 -0.674094 -0.672703 -0.670866 -0.655158 -0.622739 -0.587826 -0.572401 -0.560257 -0.547479 -0.532010 -0.512457 -0.495689 -0.485228 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22.782814 22.796210 31.519189 31.531003 41.547083 41.563847 29.116887 29.117083 22.044263 22.047330 15.956421 15.955748 15.956921 15.957719 15.957767 15.956854 15.954062 15.952840 15.954028 15.953987 15.954017 15.954255 15.954024 15.954188 15.955840 15.955374 15.956237 15.954621 15.954585 2.378383 2.631702 1.834690 2.236299 1.511807 1.508473 1.572242 1.595097 1.493694 1.553297 1.662849 1.612707 1.647029 1.686329 1.745063 1.576796 1.450246 1.550228 1.572738 1.392671 1.251074 1.424464 1.285177 1.459458 1.268682 1.075354 1.008431 1.445819 1.396702 1.390606 1.595782 1.365286 1.263411 0.997070 1.452183 1.860978 1.348203 1.214759 1.472850 1.201053 2.079576 1.093482 1.664925 1.442762 1.579236 1.190990 1.439539 1.414056 1.372595 1.239128 1.740184 1.137872 1.437909 1.909859 1.555124 2.278667 1.681754 1.545907 1.737448 1.817441 1.408901 1.454484 1.632966 1.756666 1.970476 1.467655 1.126790 1.267272 1.218713 1.196995 1.635499 1.458508 1.552338 1.539210 1.194545 1.455871 0.685063 1.361417 1.541959 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2.892907 2.536643 3.015059 3.034531 2.841685 2.624551 2.878769 2.902166 2.946687 2.899527 2.695789 2.780162 2.610196 2.841229 2.952905 2.555652 2.916728 2.673570 2.659833 2.749876 2.843416 2.824149 3.049094 3.031506 3.438969 3.138052 3.344150 3.885228 5.139029 5.166922 57.411267 57.409556 57.404467 57.409118 57.391214 57.408112 57.394917 57.409148 57.406182 57.405824 57.397070 57.395692 57.396120 57.389861 57.395203 57.401736 57.382268 57.387465 57.393266 80.072748 80.069568 105.844071 105.843850 9.885365976291D+02 PT5948.900S 2018-03-21T04:51:21.000+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 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 H H -0.183196 -0.167785 -0.356191 -0.169283 -0.637776 0.255586 0.046624 0.159227 -0.402985 0.460162 0.442925 0.468633 -0.427105 -0.365435 -0.369390 -0.387803 -0.348806 -0.355882 -0.239748 -0.238674 -0.640936 -0.641434 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1.11449 1.11742 1.12250 1.13742 1.15144 1.16194 1.19612 1.23105 1.27293 1.29466 1.33055 1.33584 1.35643 1.40339 1.45187 1.45991 1.47790 1.50558 1.55442 1.67982 1.71253 22.27303 22.33466 22.45570 22.47932 22.50844 22.54893 22.55210 22.55800 22.56367 22.56622 22.60070 22.63588 22.64261 22.67944 22.68374 22.75064 22.77748 22.78281 22.79621 31.51919 31.53100 41.54708 41.56385 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 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85917 0.97494 0.85894 1.30126 1.04405 1.03149 0.41638 0.24492 0.35727 1.13253 0.85915 0.97684 0.85355 1.27285 1.08320 1.02017 0.37644 0.27524 0.35145 1.15926 0.83090 0.82549 0.75772 0.97422 0.99729 1.09868 0.15186 0.12874 0.41052 1.15908 0.83121 0.80940 0.70220 0.94470 0.97177 1.17553 0.07655 0.09711 0.38080 1.17418 0.81409 0.72047 0.70522 0.87770 0.90466 0.93336 0.13920 0.13475 0.23710 1.17429 0.81391 0.74304 0.42807 0.90880 0.87279 0.83263 -0.04035 -0.14045 0.16818 1.17456 0.81385 0.79027 0.25930 0.89201 0.83139 0.75810 0.17871 0.09384 0.17162 1.17457 0.81394 0.78998 0.27573 0.90671 0.81935 0.74159 0.11140 0.09107 0.15055 1.17440 0.81384 0.75195 0.62510 0.92264 0.92603 0.75402 0.01228 0.19859 0.21983 1.17437 0.81412 0.76294 0.31118 0.79197 0.87626 0.90872 -0.11980 0.08762 -0.08265 1.17431 0.81394 0.75163 0.41680 0.90754 0.89577 0.81806 -0.11669 -0.29830 0.13764 1.17442 0.81406 0.76701 0.33432 0.83671 0.92293 0.80314 -0.08555 -0.11953 0.14346 1.17441 0.81394 0.75243 0.58075 0.92699 0.90950 0.76519 0.11226 0.16714 0.23176 1.17438 0.81390 0.75129 0.58422 0.93394 0.90537 0.76971 0.05376 0.13188 0.22998 1.17430 0.81406 0.74327 0.55900 0.93172 0.88999 0.81666 0.08015 0.10864 0.25551 1.17431 0.81403 0.74379 0.55397 0.91570 0.90468 0.81585 0.04214 0.15567 0.26176 1.17437 0.81406 0.75499 0.54536 0.93160 0.81408 0.87247 0.05704 0.19295 0.18935 1.17437 0.81406 0.75427 0.54587 0.92029 0.82338 0.87512 0.03756 0.21045 0.19532 1.17441 0.81414 0.75511 0.52992 0.91349 0.81343 0.87931 -0.00104 0.21313 0.13550 1.17441 0.81414 0.75503 0.52973 0.91839 0.80971 0.87810 0.03539 0.18505 0.12686 1.17425 0.81439 0.73376 0.70740 0.86947 0.87641 0.94111 0.17015 0.15256 0.20431 1.17425 0.81439 0.73371 0.70746 0.93439 0.81864 0.93402 0.21631 0.11271 0.19926 1.17442 0.81417 0.75561 0.53388 0.93674 0.80351 0.86263 0.14509 0.16122 0.05711 0.50388 0.23078 0.50369 0.23007 0.51007 0.22909 0.51557 0.25140 0.52131 0.23585 0.51752 0.24084 0.51763 0.24252 0.51121 0.21163 0.51177 0.21444 0.51587 0.25760 0.51589 0.25754 0.51039 0.24987 0.51300 0.26594 0.51035 0.24978 0.51301 0.26518 0.51048 0.24984 0.51043 0.25010 0.51593 0.25638 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 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 H H -0.220958 -0.201414 -0.334663 -0.148353 -0.640727 0.239083 0.036354 0.125113 -0.398683 0.475288 0.499290 0.409040 -0.434371 -0.348427 -0.373325 -0.381887 -0.346289 -0.350682 -0.227400 -0.226813 -0.643803 -0.645142 -0.244383 0.265341 0.266238 0.260844 0.233032 0.242835 0.241637 0.239851 0.277166 0.273788 0.226537 0.226571 0.239731 0.221057 0.239867 0.221817 0.239675 0.239470 0.227696 0.00000 -3.52579745e+00 -1.78423732e-01 -3.53544748e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9617 -0.4535 -0.0090 8.9732 -76.5890 -141.6347 -134.6905 6.4525 -0.3900 -2.7183 41.0490 -23.9967 -17.0524 6.4525 -0.3900 -2.7183 -295.1334 37.6484 11.2041 -64.5510 13.2916 -0.8237 30.2655 9.1938 -9.3542 9.8827 -11808.8674 -1218.6394 -486.6535 235.7338 -104.0081 50.0619 264.8291 -186.7595 224.3650 -2855.4178 -2754.2774 -274.2844 -118.4439 -84.9028 2.0824 0 -993.4912119 8.674E-9 1.429E-5 30.518956,-17.8409302,-12.6780259,4.7972666,-0.2899644,-2.0210205 C01 [X(C19H18N2O2)] -3.5257975 -0.1784237 -0.0035354 @ -0.000001237 -0.000039873 0.000020799 0.000014496 0.000005219 -0.000005080 0.000025278 0.000014013 0.000002391 -0.000039824 0.000003235 0.000037037 -0.000005941 0.000012780 -0.000012951 -0.000007307 -0.000026030 -0.000000137 0.000017746 0.000064913 -0.000031767 -0.000022202 -0.000038126 0.000007252 0.000024133 0.000010461 0.000015961 -0.000027889 -0.000000796 -0.000008081 -0.000033271 -0.000021453 -0.000031115 0.000008523 -0.000013668 -0.000018421 0.000024158 0.000013074 0.000011479 0.000018822 0.000015690 0.000014408 -0.000011544 0.000001248 -0.000000708 -0.000025789 -0.000001853 -0.000000208 -0.000010870 -0.000006065 0.000013114 0.000009910 0.000006398 -0.000001482 0.000011590 0.000003449 -0.000004047 -0.000004931 -0.000006784 0.000015787 0.000017906 -0.000010080 0.000001150 0.000021548 0.000017908 0.000000978 0.000000046 0.000005397 -0.000010445 0.000003985 0.000001795 0.000001811 -0.000000780 0.000000837 0.000003998 -0.000007212 0.000003231 0.000009941 -0.000002638 -0.000001072 -0.000001626 -0.000000741 -0.000003088 -0.000004707 0.000003174 -0.000001502 0.000000984 -0.000000649 -0.000003845 -0.000000289 -0.000003021 0.000000208 -0.000005001 -0.000000427 0.000001099 0.000001985 -0.000000233 0.000004066 0.000000250 0.000002442 -0.000000818 -0.000001744 0.000000657 -0.000002400 0.000002716 -0.000000460 -0.000006614 -0.000005023 -0.000001002 -0.000000373 -0.000002831 -0.000003144 0.000000518 -0.000002333 0.000002752 0.000004674 -0.000007057 0.000002493 -0.000007592 -0.000007356 0.000001451 0.000001817 0.000000367 288.2154999999998 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000276826 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16566.inp" -scrdir="/scratch/" chk=000276826-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 000276826 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 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 1 1 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 1.0078250 1.0078250 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 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 (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| 0.000102 0.000034 0.059766 0.015518 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.152838e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1692.8075326021 266 624 266 81 81 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 41 41 41 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 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.731448 0.000000 2.401984 2.388204 0.000000 8.674994 9.348654 9.073281 0.000000 3.656574 2.484300 2.392039 7.015353 0.000000 2.467920 3.629820 2.362426 6.764005 1.509790 0.000000 1.259519 3.584162 1.453864 8.156308 2.427434 1.480218 0.000000 3.575484 1.255119 1.422572 8.546851 1.531748 2.410629 2.374548 0.000000 2.956858 4.964303 3.662159 5.744611 2.630565 1.375567 2.474033 3.770951 0.000000 2.978438 2.985003 1.441054 10.500265 3.789185 3.753896 2.557825 2.535153 4.981749 0.000000 4.405201 5.805560 4.934705 4.291753 3.323131 2.572703 3.883385 4.738571 1.455050 6.318731 0.000000 7.286443 8.121661 7.712718 1.392605 5.727616 5.387170 6.767431 7.253346 4.352186 9.132809 2.899153 0.000000 5.149906 7.205104 6.135322 3.739172 4.731324 3.804469 4.920819 6.099098 2.476069 7.453187 1.429945 2.462469 0.000000 5.433496 5.651467 5.387227 3.744238 3.272426 3.181035 4.650356 4.803488 2.563233 6.826470 1.430664 2.470658 2.431915 0.000000 6.543385 8.224730 7.395977 2.465460 5.745117 5.036183 6.253558 7.203155 3.781631 8.754373 2.480576 1.434663 1.399442 2.820861 0.000000 6.768525 6.890644 6.781031 2.465154 4.604763 4.576213 6.038881 6.133196 3.835515 8.221362 2.474087 1.435635 2.808094 1.399976 2.451623 0.000000 2.933306 4.278485 2.475816 11.150699 4.808876 4.442678 3.050298 3.742409 5.476767 1.418272 6.891192 9.765721 7.867583 7.594047 9.224176 8.988641 0.000000 4.273440 2.953658 2.476018 11.389072 4.488335 4.783656 3.769015 3.039540 6.076956 1.418194 7.331560 10.052004 8.537421 7.673624 9.789933 9.038882 2.457093 0.000000 4.203788 5.236271 3.763637 12.557929 6.129730 5.837910 4.433626 4.929965 6.869139 2.445528 8.292033 11.171788 9.244784 8.993621 10.611224 10.390179 1.410862 2.826017 0.000000 5.223858 4.228696 3.764024 12.769236 5.882906 6.100413 4.953604 4.422776 7.354634 2.445878 8.659988 11.421896 9.818778 9.060728 11.104521 10.433587 2.826688 1.410867 2.440997 0.000000 9.415984 10.603345 10.107668 1.470571 8.200112 7.753709 9.060432 9.720796 6.591220 11.506353 5.190815 2.481770 4.278181 4.952197 2.878747 3.810296 12.046930 12.468703 13.444650 13.822293 0.000000 9.579688 9.566588 9.650135 1.470663 7.416443 7.452280 8.908217 8.927321 6.623565 11.091153 5.187777 2.482720 4.944799 4.278636 3.810771 2.878752 11.861409 11.865577 13.264886 13.268699 2.542400 0.000000 5.204563 5.225391 4.273640 13.314359 6.590465 6.552154 5.230724 5.213505 7.704191 2.832588 9.091549 11.939218 10.142614 9.657168 11.484095 11.053147 2.453905 2.453566 1.413559 1.413635 14.280807 13.923716 0.000000 4.382640 2.807820 3.141033 6.738082 1.106653 2.201154 3.203030 2.159288 3.043882 4.466803 3.431857 5.519979 4.824956 3.112263 5.694675 4.323667 5.615642 4.935019 6.883912 6.344865 7.978517 7.028420 7.203127 0.000000 4.378174 2.803778 3.134032 6.766228 1.106625 2.202905 3.197281 2.156166 3.055537 4.457956 3.452813 5.547420 4.850533 3.131370 5.723292 4.346250 5.382819 5.168194 6.694281 6.522609 8.007741 7.054170 7.191671 1.779437 0.000000 2.547178 5.679535 3.979936 6.253276 3.539697 2.081130 2.576472 4.435097 1.101362 5.118767 2.169687 4.888633 2.618454 3.502187 4.017555 4.643464 5.362760 6.317440 6.703672 7.486155 6.896119 7.292468 7.661049 4.016244 4.025545 0.000000 4.829442 7.616408 6.224088 4.618036 5.213772 4.034309 4.875216 6.433486 2.663058 7.430746 2.179782 3.449356 1.097209 3.429017 2.155453 3.905292 7.673853 8.592265 9.003657 9.794953 4.901344 5.918019 9.986571 5.422681 5.447327 2.328565 0.000000 5.384533 4.750440 4.861566 4.605574 2.546012 2.945764 4.405613 4.048336 2.831235 6.293087 2.193686 3.444620 3.434834 1.092703 3.913225 2.142144 7.194261 7.015246 8.566523 8.417517 5.909976 4.879353 9.115475 2.291020 2.298056 3.906272 4.350237 0.000000 7.206897 9.251926 8.287160 2.723893 6.767912 5.948196 7.064743 8.194522 4.628986 9.603939 3.456900 2.199910 2.152917 3.913719 1.093123 3.453403 9.980062 10.682544 11.345110 11.965165 2.532802 4.188706 12.274825 6.740698 6.770842 4.661023 2.458928 5.006214 0.000000 7.573238 7.048533 7.293230 2.717880 4.978895 5.247579 6.727797 6.461401 4.711073 8.727938 3.451212 2.197761 3.901293 2.150780 3.451560 1.093401 9.593756 9.432897 10.978930 10.839371 4.182699 2.526322 11.552461 4.579262 4.597710 5.606847 4.998501 2.437589 4.374415 0.000000 2.371378 4.771995 2.700976 10.659073 4.792301 4.152297 2.769835 4.018103 4.992728 2.179689 6.411113 9.276279 7.265603 7.244963 8.633539 8.614450 1.091470 3.445633 2.176745 3.918090 11.471751 11.457838 3.443080 5.694383 5.295000 4.737743 6.984453 6.975028 9.326162 9.299218 0.000000 4.774944 2.396604 2.702316 11.099120 4.204314 4.779464 4.048703 2.770764 6.104640 2.180387 7.228500 9.805896 8.505409 7.393459 9.678979 8.708359 3.446229 1.091708 3.917667 2.176048 12.247826 11.466492 3.442521 4.442208 4.894336 6.502430 8.680943 6.643793 10.620967 9.002803 4.347876 0.000000 4.656129 6.240319 4.641175 13.141209 6.969147 6.530627 5.100115 5.865647 7.440931 3.434836 8.874977 11.754895 9.721752 9.675026 11.101661 11.059343 2.168073 3.921548 1.095550 3.436599 13.952823 13.918726 2.180074 7.781662 7.487840 7.147811 9.382974 9.325374 11.768940 11.702490 2.497574 5.013198 0.000000 6.229672 4.685354 4.641611 13.498894 6.579158 6.944736 5.891054 5.094558 8.225934 3.435196 9.480154 12.175365 10.677129 9.785757 11.930011 11.131730 3.922218 2.168293 3.436678 1.095550 14.595171 13.925026 2.180290 6.917677 7.212421 8.418275 10.702091 9.080277 12.816029 11.468228 5.013619 2.496627 4.346689 0.000000 9.291523 10.764899 10.128348 2.143854 8.338041 7.780544 9.021748 9.832398 6.566442 11.498162 5.234639 2.819181 4.197646 5.178879 2.868781 4.179178 12.027106 12.449132 13.404641 13.783603 1.108324 3.285142 14.232794 8.067138 8.291400 6.767753 4.682009 6.178327 2.327436 4.675746 11.459557 12.238339 13.906018 14.550975 0.000000 10.484095 11.453504 11.088917 2.109574 9.098931 8.748456 10.087617 10.628452 7.628228 12.501229 6.205810 3.385152 5.361081 5.827745 3.963080 4.574678 13.079004 13.429042 14.481299 14.796920 1.100846 2.574641 15.293445 8.825752 8.855140 7.975665 6.002176 6.714279 3.620857 4.730449 12.521049 13.164351 15.006694 15.545304 1.786195 0.000000 9.293086 10.774351 10.134499 2.143655 8.341947 7.782112 9.024243 9.839990 6.566422 11.505586 5.234364 2.818917 4.199498 5.176459 2.871928 4.176227 11.930030 12.557107 13.320075 13.881576 1.108358 3.283205 14.241375 8.265743 8.099809 6.766924 4.685332 6.174324 2.335115 4.670918 11.273635 12.423918 13.754774 14.710259 1.794187 1.786502 0.000000 10.607643 10.660944 10.741830 2.109692 8.516644 8.526065 9.973329 10.028051 7.651668 12.182616 6.203684 3.385764 5.821856 5.362075 4.575092 3.963029 12.936515 12.962470 14.342038 14.365456 2.574783 1.100825 15.014886 8.119664 8.148050 8.265856 6.726438 5.980160 4.736967 3.614410 12.511142 12.559832 14.980768 15.020513 3.345327 2.130800 3.348375 0.000000 9.530470 9.209502 9.438627 2.143574 7.163747 7.325738 8.788689 8.640963 6.609035 10.871392 5.225013 2.817119 5.165213 4.191576 4.175453 2.865484 11.744852 11.537684 13.130720 12.947309 3.287413 1.108282 13.692957 6.625492 6.884587 7.352068 6.177199 4.653491 4.677249 2.320795 11.432825 11.055366 13.849194 13.538101 3.764673 3.351452 4.166503 1.785955 0.000000 9.543195 9.237207 9.459548 2.144532 7.183966 7.340756 8.804032 8.665350 6.620379 10.893437 5.235736 2.824057 5.173478 4.203080 4.181646 2.876136 11.658639 11.669018 13.057619 13.066310 3.281181 1.108429 13.715896 6.881902 6.669203 7.360762 6.184853 4.664852 4.681070 2.331049 11.258812 11.275934 13.709892 13.724289 4.164569 3.342004 3.754042 1.786339 1.794145 0.000000 6.199648 6.222765 5.369167 14.404667 7.680056 7.641180 6.301991 6.285769 8.775813 3.928115 10.172778 13.027647 11.201686 10.752228 12.552045 12.148462 3.446124 3.445857 2.181987 2.181990 15.359524 15.019236 1.095527 8.278819 8.266849 8.692534 11.011399 10.208579 13.325703 12.645843 4.348017 4.347346 2.516125 2.516327 15.299973 16.377061 15.308888 16.110319 14.785354 14.808548 0.000000 C19H18N2O2 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 0 288.2154999999998 AuxInfo=1/0/N:21,22,23,19,20,17,18,13,14,15,16,9,5,11,6,12,10,8,7,4,3,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:41O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s3s6;s2s3s5;s6;s3;s9;s4;s11;s11;s12s13;s12s14;s10;s10;s17;s18;s4;s4;s19s20;s5;s5;s9;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9842148 0.0837474 0.0778919 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= 15225 NPrTT= 78352 LenC2= 11778 LenP2D= 37069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 4.44D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 246 246 246 246 247 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -993.052724001565 -993.154548069463 -0.101824067899 -993.293890020065 -0.139341950602 -992.562760094190 0.731129925875 -993.446880246607 -0.884120152417 -993.486104751249 -0.039224504642 -993.490864032812 -0.004759281563 -993.491135851313 -0.000271818501 -993.491175378303 -0.000039526990 -993.491181373807 -0.000005995503 -993.491192641608 -0.000011267802 -993.491192566820 0.000000074789 -993.491192948958 -0.000000382139 -993.491193099707 -0.000000150749 -993.491193132708 -0.000000033001 -993.491193134383 -0.000000001676 -993.491193134460 -0.000000000077 -993.491193134491 -0.000000000031 -993.491193134 18 9.885367404490e+02 -5.698524148063e+03 2.023688681877e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062582. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.10D+03 4.10D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 6.23D+02 6.06D+00. 123 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.16D+00 1.52D-01. 123 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.21D-03 2.57D-03. 93 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.58D-07 2.83D-05. 17 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.55D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 2.95D-15 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 604 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 546.129 -6.890 215.181 -2.794 -7.041 110.099 985.119 -28.009 488.402 -7.528 -18.741 182.982 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3586.200S 2018-03-21T05:06:27.000+01:00 -18.75231 -18.74547 -14.05565 -14.04596 -10.01498 -10.00695 -9.96423 -9.94761 -9.94744 -9.94717 -9.92234 -9.92013 -9.91962 -9.91929 -9.91769 -9.91650 -9.91419 -9.91279 -9.90085 -9.90064 -9.90019 -9.89989 -9.89934 -0.97052 -0.95037 -0.88832 -0.87331 -0.78686 -0.77627 -0.74672 -0.71012 -0.69615 -0.67410 -0.67270 -0.67086 -0.65516 -0.62274 -0.58782 -0.57240 -0.56025 -0.54748 -0.53201 -0.51246 -0.49569 -0.48523 -0.46030 -0.44449 -0.44052 -0.43537 -0.43346 -0.42040 -0.41708 -0.40476 -0.40048 -0.39275 -0.38787 -0.38287 -0.38030 -0.37589 -0.37201 -0.37002 -0.36141 -0.35758 -0.35253 -0.34673 -0.34621 -0.33444 -0.32395 -0.31803 -0.31360 -0.30473 -0.30026 -0.28722 -0.25862 -0.23834 -0.23178 -0.22981 -0.21568 -0.20622 -0.20415 -0.17717 -0.09420 -0.05400 -0.04632 -0.02997 -0.02787 -0.00106 0.04752 0.05231 0.06474 0.07414 0.07906 0.09350 0.10123 0.10336 0.10445 0.11075 0.11611 0.11908 0.12508 0.12629 0.13156 0.13953 0.14277 0.14800 0.15787 0.15875 0.16326 0.16814 0.16906 0.17885 0.18800 0.19805 0.19901 0.20022 0.20249 0.21354 0.21916 0.22290 0.23232 0.23932 0.24407 0.25689 0.26071 0.26506 0.27390 0.27890 0.29006 0.29292 0.29837 0.29900 0.30607 0.30806 0.31009 0.31542 0.32582 0.32820 0.33079 0.33160 0.33826 0.34237 0.34862 0.34934 0.35773 0.36486 0.36791 0.37008 0.37265 0.37857 0.38244 0.39138 0.39247 0.39678 0.40162 0.40473 0.40855 0.41501 0.41793 0.42037 0.42758 0.43041 0.44031 0.44722 0.45999 0.47064 0.47202 0.47688 0.48137 0.48814 0.49318 0.50659 0.51003 0.53291 0.53606 0.54013 0.56196 0.57140 0.57960 0.59719 0.60486 0.62056 0.62979 0.63334 0.64386 0.65103 0.65254 0.66432 0.66786 0.69673 0.71214 0.71691 0.73873 0.75674 0.77298 0.78693 0.78879 0.80313 0.82256 0.82320 0.88368 0.88782 0.89720 0.90340 0.91492 0.91772 0.93954 0.94481 0.95608 0.95825 0.97886 0.99729 1.00737 1.01424 1.02271 1.03839 1.04088 1.05581 1.05719 1.08216 1.08417 1.08947 1.09844 1.11450 1.11742 1.12249 1.13743 1.15144 1.16194 1.19610 1.23105 1.27293 1.29466 1.33053 1.33584 1.35639 1.40339 1.45187 1.45990 1.47790 1.50561 1.55442 1.67983 1.71254 22.27303 22.33467 22.45571 22.47932 22.50844 22.54893 22.55210 22.55800 22.56368 22.56623 22.60070 22.63589 22.64262 22.67944 22.68374 22.75065 22.77748 22.78282 22.79621 31.51919 31.53100 41.54709 41.56385 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 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 H H -0.220950 -0.201441 -0.334611 -0.148414 -0.640862 0.239145 0.036282 0.125183 -0.398584 0.475266 0.499187 0.409135 -0.434295 -0.348522 -0.373259 -0.381910 -0.346231 -0.350740 -0.227407 -0.226829 -0.643827 -0.645025 -0.244358 0.265368 0.266276 0.260823 0.233000 0.242866 0.241587 0.239826 0.277155 0.273822 0.226522 0.226589 0.239731 0.221062 0.239866 0.221798 0.239664 0.239428 0.227684 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 O O N N C C C C C C C C C C C C C C C C C C C -0.220950 -0.201441 -0.334611 -0.148414 -0.109218 0.239145 0.036282 0.125183 -0.137761 0.475266 0.499187 0.409135 -0.201295 -0.105656 -0.131672 -0.142084 -0.069076 -0.076918 -0.000886 -0.000240 0.056832 0.055866 -0.016674 0.00000 -3.52496162e+00 1.95705464e-01 1.50154487e-02 5.46128886e+02 -6.88962558e+00 2.15181025e+02 -2.79402523e+00 -7.04085840e+00 1.10099009e+02 -8.0910 -1.6622 -0.0005 0.0005 0.0008 1.2043 20.8517 31.1882 46.4989 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8276 31.1799 46.4909 48.7414 60.7211 75.5380 105.5275 110.9961 129.0326 150.5827 163.3313 183.5122 190.8152 202.3632 244.4007 280.5246 286.7428 298.2553 337.6660 378.9994 387.7857 403.3762 418.2834 462.6829 463.6088 473.7968 505.3267 530.8627 532.3982 575.4139 584.4670 608.0591 614.9513 633.8659 676.2956 691.0532 699.3352 714.8363 745.1084 747.7861 770.7634 805.5090 819.5671 824.6255 835.6174 900.3479 912.6434 940.8268 940.9513 951.5346 956.1173 968.5195 970.5294 976.1938 989.8353 991.1629 992.9225 1030.7050 1055.0297 1059.5319 1101.2683 1105.1139 1111.4173 1133.6471 1146.8086 1162.8641 1166.0237 1174.3969 1179.9355 1197.9381 1211.1288 1234.4453 1256.0164 1279.2497 1328.4035 1328.5815 1330.5685 1364.5363 1373.3269 1383.4201 1399.3478 1430.6707 1431.2502 1443.6216 1453.5169 1459.0247 1465.3977 1477.8480 1487.2090 1490.5164 1503.8606 1532.6901 1545.5805 1589.8651 1603.2597 1611.1441 1630.8933 1656.5704 1672.0805 2948.6670 2955.5561 2989.8218 3017.8239 3020.4204 3039.7761 3084.0858 3101.3841 3111.7323 3124.0424 3129.1569 3142.3547 3156.9894 3160.8087 3169.6346 3182.9071 3191.5511 3194.9053 5.0406 3.5902 4.6309 5.0946 5.7794 2.2624 5.3599 1.7772 2.8481 3.4633 3.3125 4.5459 1.2295 5.6313 2.6841 5.1934 4.1239 8.3399 4.0511 6.0012 4.0168 2.8506 2.9183 4.6358 3.3009 4.0472 3.3128 2.7642 2.7260 7.0470 3.3225 8.0101 6.5136 6.5334 5.2991 1.9191 5.7226 5.1600 4.1984 3.9606 1.9932 1.2669 4.9735 1.7833 1.2543 5.2855 1.4857 1.6788 2.1564 2.0251 1.4438 1.4713 3.7988 1.4552 4.9787 1.3960 2.8034 2.2127 1.5113 4.1353 1.8145 1.2382 1.3272 1.8003 1.1449 2.9257 1.6948 1.0492 2.5385 1.2081 1.1835 1.6680 2.8474 2.1802 1.8850 1.6407 2.2563 3.0852 3.6062 9.1429 1.9842 1.2054 1.0997 2.3209 2.7939 1.2507 1.0401 1.0455 2.2839 1.1265 1.1244 2.8154 5.6416 6.5878 8.8861 6.0535 7.1427 8.7515 11.7484 1.0366 1.0391 1.0605 1.0995 1.1031 1.1002 1.0878 1.0968 1.0947 1.0895 1.0853 1.0909 1.0867 1.0978 1.0931 1.0945 1.0942 1.0960 0.0013 0.0021 0.0059 0.0071 0.0126 0.0076 0.0352 0.0129 0.0279 0.0463 0.0521 0.0902 0.0264 0.1359 0.0945 0.2408 0.1998 0.4371 0.2721 0.5079 0.3559 0.2733 0.3008 0.5847 0.4180 0.5353 0.4984 0.4590 0.4553 1.3747 0.6687 1.7449 1.4513 1.5466 1.4280 0.5400 1.6490 1.5535 1.3733 1.3049 0.6977 0.4843 1.9683 0.7145 0.5160 2.5244 0.7291 0.8755 1.1249 1.0803 0.7776 0.8131 2.1082 0.8170 2.8741 0.8080 1.6284 1.3850 0.9912 2.7352 1.2966 0.8909 0.9659 1.3632 0.8872 2.3310 1.3576 0.8526 2.0823 1.0215 1.0228 1.4976 2.6467 2.1021 1.9598 1.7063 2.3535 3.3845 4.0072 10.3096 2.2892 1.4536 1.3273 2.8498 3.4778 1.5687 1.3160 1.3454 2.9763 1.4745 1.4983 3.8967 7.9403 9.8109 13.4576 9.2582 11.1934 14.1498 19.3527 5.3103 5.3480 5.5854 5.8998 5.9294 5.9900 6.0962 6.2157 6.2452 6.2651 6.2613 6.3469 6.3812 6.4619 6.4703 6.5332 6.5665 6.5913 1.0110 0.5785 0.3807 0.5498 0.0872 0.2412 0.7760 7.6370 6.5430 0.9421 0.3703 0.0500 0.1281 1.6176 2.6440 1.2320 1.4308 8.6168 0.8327 0.7608 7.8213 0.8870 0.5906 1.5281 1.2934 6.5358 5.5265 32.3998 42.0221 29.9635 1.0434 17.8210 3.9012 8.0090 42.5547 53.4758 4.2751 1.5974 13.6177 0.6601 50.2752 0.5705 11.5453 77.7074 0.5535 37.1800 8.5843 17.8377 26.7634 3.3240 0.1845 0.4094 3.9867 10.0576 0.6180 0.9293 0.0882 4.0350 29.5897 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