Gaussian 09 GINC-KIMIK2072 CBGUSER 000297506 EM64L-G09RevD.01 18-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 396.2462999999997 0 1 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25574.inp" -scrdir="/scratch/" chk=000297506.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 000297506 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 79 28 12 12 12 12 12 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 1 78.9183361 27.9769284 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 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 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R47 R48 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 23 3 4 5 6 7 8 9 12 10 13 11 14 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 25 38 26 39 24 40 25 41 26 42 43 44 45 1.9169 1.8776 1.8712 1.8713 1.8713 1.4031 1.4059 1.4065 1.4034 1.4066 1.4034 1.4065 1.4034 1.4013 1.0943 1.3995 1.0948 1.3984 1.0937 1.3984 1.0938 1.3983 1.0935 1.4004 1.0931 1.4004 1.0928 1.4004 1.0932 1.3941 1.0898 1.3956 1.0897 1.3989 1.088 1.3989 1.088 1.3989 1.0881 1.3972 1.0881 1.3973 1.0881 1.3972 1.0881 1.0885 1.0885 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 2 2 11 3 3 15 3 3 16 4 4 17 5 5 18 6 6 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 23 9 9 24 10 10 25 11 11 26 12 12 24 13 13 25 14 14 26 1 1 15 17 17 20 18 18 21 19 19 22 2 2 2 2 2 2 3 3 3 4 4 4 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 5 6 6 7 8 8 9 12 12 10 13 13 11 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 25 38 38 26 39 39 24 40 40 25 41 41 26 42 42 15 16 16 20 43 43 21 44 44 22 45 45 109.4335 109.4437 108.5954 109.2089 110.1171 110.0262 121.615 119.425 118.9543 119.4411 121.6893 118.8642 119.203 121.9273 118.8631 119.5564 121.5723 118.8657 120.8439 120.729 118.4266 120.8737 120.6139 118.5116 120.587 120.5784 118.8336 120.5842 120.5733 118.8417 120.5875 120.5943 118.8176 120.5585 120.6942 118.7468 120.5629 120.7213 118.7155 120.5565 120.6883 118.7549 118.8456 120.1354 121.019 118.8018 120.2318 120.9663 120.0479 120.0007 119.9512 120.0496 119.9975 119.9528 120.0477 120.0018 119.9505 120.0944 119.8946 120.0109 120.0935 119.8939 120.0126 120.0949 119.8926 120.0124 119.1961 119.1236 121.6803 119.8474 120.0415 120.1111 119.8465 120.0454 120.108 119.8475 120.0378 120.1146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 2 2 14 14 2 2 11 11 3 3 27 27 3 3 28 28 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 26 7 8 7 8 7 8 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 27 15 27 16 28 16 28 17 29 17 29 20 32 20 32 18 30 18 30 21 33 21 33 19 31 19 31 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 25 38 25 38 26 39 26 39 24 40 24 40 25 41 25 41 26 42 26 42 1 16 1 16 1 15 1 15 20 43 20 43 21 44 21 44 22 45 22 45 17 43 17 43 18 44 18 44 19 45 19 45 19.575 -161.3029 -100.0644 79.0577 139.8076 -41.0704 -79.1305 100.023 40.6532 -140.1933 161.5717 -19.2748 161.9768 -18.9711 42.1994 -138.7485 -78.7745 100.2776 -42.593 138.2747 77.2143 -101.9181 -162.3583 18.5093 178.9381 -1.2965 -0.188 179.5775 -178.9459 1.3831 0.1997 -179.4714 178.9329 -1.4445 -0.2446 179.3779 -178.9294 1.3278 0.2289 -179.5139 178.9133 -1.4079 -0.1681 179.5107 -178.9119 1.3081 0.1433 -179.6366 -178.9999 1.2881 0.156 -179.5559 178.9908 -1.2332 -0.1474 179.6286 0.0384 179.9846 -179.7323 0.2139 -0.0612 -179.9569 179.6166 -0.2791 0.0852 179.9651 -179.5439 0.3361 0.0683 179.9607 -179.6161 0.2764 -0.0509 -179.954 179.6662 -0.237 -0.0539 -179.9906 179.6938 -0.2429 -0.0187 -179.9572 179.7656 -0.1729 0.0337 179.9808 -179.7465 0.2005 -179.9476 0.1055 0.1067 -179.8402 179.9589 -0.0942 -0.1461 179.8008 0.0936 -179.9931 -179.7864 0.1269 0.0589 179.9837 -179.8335 0.0912 -0.0653 -179.9959 179.8379 -0.0926 -0.1093 179.9775 179.8274 -0.0858 -0.0836 179.9917 179.8548 -0.0699 0.0739 -179.9956 -179.8731 0.0574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 256 270 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= 19503 NPrTT= 98048 LenC2= 17363 LenP2D= 53618. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 307 RedAO= T EigKep= 7.47D-04 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 256 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00792 0.01106 0.01151 0.01637 0.01664 0.01667 0.01674 0.02026 0.02030 0.02031 0.02039 0.02054 0.02056 0.02057 0.02061 0.02061 0.02065 0.02067 0.02084 0.02086 0.02086 0.02089 0.02097 0.02102 0.02103 0.02107 0.02107 0.02107 0.02110 0.02110 0.02111 0.02113 0.02116 0.02116 0.02122 0.02128 0.02143 0.02157 0.02292 0.06932 0.07034 0.07171 0.15152 0.15989 0.15997 0.15998 0.15998 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16082 0.16258 0.16815 0.16869 0.17515 0.20821 0.21013 0.21223 0.21343 0.21997 0.22000 0.22000 0.22000 0.22001 0.22006 0.22064 0.22163 0.23204 0.23455 0.23466 0.23678 0.24474 0.24978 0.24992 0.25000 0.25132 0.34263 0.34330 0.34381 0.34395 0.34419 0.34449 0.34474 0.34671 0.34840 0.34933 0.34985 0.34986 0.35022 0.35030 0.35034 0.35037 0.35040 0.35042 0.35462 0.41342 0.41379 0.41381 0.41422 0.41536 0.41539 0.41764 0.41934 0.43715 0.44975 0.44988 0.45006 0.45451 0.45455 0.45595 0.45689 0.45713 0.45713 0.45754 0.45943 0.45945 0.46323 0.46971 0.50478 RFO step: Lambda=-1.33850630D-08. 1 2 3 0.00198616 0.00000185 0.00000000 0.00000108 0.00000003 0.00000003 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 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 3.71830 3.62168 3.61600 3.61564 3.61494 2.68453 2.68779 2.69024 2.68643 2.69039 2.68612 2.69052 2.68640 2.67317 2.07204 2.67229 2.07327 2.67106 2.07446 2.67107 2.07437 2.67085 2.07463 2.67206 2.07257 2.67223 2.07267 2.67230 2.07268 2.66283 2.06720 2.66359 2.06714 2.67291 2.07129 2.67288 2.07127 2.67292 2.07124 2.67214 2.07130 2.67201 2.07128 2.67204 2.07132 2.07135 2.07135 2.07134 1.91004 1.91471 1.88834 1.89836 1.92758 1.92481 2.12070 2.10601 2.05607 2.10056 2.12087 2.06127 2.09924 2.12250 2.06103 2.10091 2.12092 2.06106 2.12219 2.09400 2.06691 2.12278 2.09432 2.06598 2.11305 2.09029 2.07972 2.11324 2.09030 2.07955 2.11355 2.09080 2.07873 2.11246 2.09008 2.08054 2.11262 2.09121 2.07927 2.11214 2.09026 2.08069 2.07263 2.10419 2.10636 2.07154 2.10490 2.10674 2.09504 2.09203 2.09611 2.09496 2.09192 2.09630 2.09473 2.09205 2.09639 2.09620 2.09143 2.09555 2.09622 2.09147 2.09548 2.09661 2.09124 2.09533 2.08124 2.08080 2.12113 2.08833 2.09730 2.09754 2.08828 2.09740 2.09749 2.08825 2.09737 2.09755 0.36972 -2.80294 -1.71177 1.39876 2.47088 -0.70178 -1.39269 1.71484 0.69887 -2.47679 2.81347 -0.36220 2.81630 -0.35686 0.72765 -2.44551 -1.38865 1.72138 -0.73860 2.42955 1.35156 -1.76347 -2.83282 0.33533 3.10685 -0.04916 -0.00454 3.12264 -3.10641 0.05126 0.00524 -3.12027 3.10298 -0.05613 -0.00569 3.11838 -3.10356 0.05322 0.00471 -3.12170 3.10548 -0.05162 -0.00563 3.12044 -3.10658 0.04931 0.00411 -3.12319 -3.10993 0.04770 0.00599 -3.11956 3.11087 -0.04492 -0.00475 3.12265 -0.00082 3.13788 -3.12822 0.01048 -0.00055 -3.13894 3.12521 -0.01318 0.00113 3.13890 -3.12305 0.01472 0.00186 3.13955 -3.12431 0.01338 -0.00195 -3.13919 3.12371 -0.01352 0.00084 -3.13771 3.12733 -0.01121 0.00119 -3.13687 3.12859 -0.00948 -0.00054 3.13756 -3.12801 0.01008 -3.14098 0.00578 0.00351 -3.13292 -3.14153 -0.00510 -0.00314 3.13328 0.00455 3.14004 -3.13322 0.00228 0.00357 3.13908 -3.13411 0.00140 -0.00347 -3.13895 3.13376 -0.00172 -0.00552 -3.14102 3.13302 -0.00248 -0.00508 -3.14059 3.13298 -0.00254 0.00470 3.14018 -3.13338 0.00209 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00058 0.00056 0.00059 0.00056 0.00067 0.00064 0.00055 0.00062 0.00055 0.00061 0.00050 0.00056 -0.00067 -0.00079 -0.00071 -0.00083 -0.00072 -0.00084 -0.00042 -0.00051 -0.00033 -0.00042 -0.00037 -0.00045 -0.00014 -0.00002 -0.00011 0.00000 0.00006 0.00006 0.00003 0.00003 0.00013 0.00007 0.00007 0.00001 -0.00012 -0.00011 -0.00005 -0.00005 -0.00007 -0.00003 0.00004 0.00008 0.00008 0.00008 -0.00003 -0.00004 -0.00009 -0.00004 -0.00001 0.00004 0.00002 0.00019 -0.00007 0.00011 0.00009 0.00004 -0.00002 -0.00007 0.00005 0.00001 0.00005 0.00001 -0.00004 -0.00002 0.00002 0.00004 0.00000 0.00001 -0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00004 0.00001 0.00005 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00001 0.00012 0.00006 -0.00005 -0.00012 -0.00003 0.00000 0.00002 0.00005 -0.00004 -0.00007 0.00000 -0.00003 0.00000 0.00004 -0.00002 0.00002 -0.00005 0.00005 -0.00007 0.00003 0.00004 -0.00004 0.00004 -0.00003 0.00001 -0.00003 -0.00002 -0.00006 0.00007 -0.00003 0.00004 -0.00006 -0.00011 -0.00003 -0.00004 0.00003 -0.00019 0.00003 -0.00002 0.00003 0.00000 -0.00003 0.00005 0.00005 -0.00005 0.00004 -0.00005 0.00005 -0.00004 -0.00001 0.00001 -0.00006 0.00000 -0.00005 0.00001 -0.00003 0.00000 -0.00005 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00002 0.00005 0.00002 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00018 0.00012 0.00018 0.00007 -0.00021 0.00008 -0.00001 -0.00007 -0.00004 0.00006 -0.00002 0.00004 -0.00007 0.00001 0.00002 -0.00002 0.00000 0.00004 0.00006 -0.00011 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00002 0.00007 -0.00003 -0.00004 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00008 0.00006 0.00000 -0.00007 0.00006 0.00001 -0.00007 0.00006 0.00008 0.00004 -0.00012 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00230 0.00194 0.00217 0.00181 0.00246 0.00210 0.00093 0.00081 0.00083 0.00071 0.00073 0.00061 -0.00199 -0.00241 -0.00202 -0.00244 -0.00209 -0.00251 -0.00103 -0.00103 -0.00089 -0.00089 -0.00076 -0.00076 -0.00040 -0.00044 -0.00005 -0.00009 0.00036 0.00035 0.00001 0.00000 -0.00011 -0.00019 0.00000 -0.00007 0.00013 0.00017 0.00001 0.00005 -0.00035 -0.00029 0.00006 0.00012 0.00038 0.00040 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00008 -0.00002 0.00009 0.00004 0.00004 0.00008 0.00008 0.00004 -0.00001 0.00005 0.00000 -0.00003 -0.00002 0.00005 0.00006 -0.00004 0.00000 -0.00010 -0.00006 0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00002 -0.00004 -0.00004 0.00005 0.00005 -0.00006 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00005 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00004 0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 3.71811 3.62171 3.61598 3.61567 3.61494 2.68450 2.68784 2.69030 2.68639 2.69042 2.68608 2.69057 2.68635 2.67316 2.07206 2.67223 2.07327 2.67101 2.07448 2.67104 2.07436 2.67080 2.07464 2.67209 2.07258 2.67224 2.07268 2.67233 2.07269 2.66283 2.06721 2.66364 2.06716 2.67294 2.07129 2.67291 2.07128 2.67296 2.07124 2.67210 2.07130 2.67198 2.07129 2.67200 2.07132 2.07135 2.07135 2.07134 1.91006 1.91453 1.88846 1.89854 1.92765 1.92459 2.12077 2.10600 2.05600 2.10052 2.12093 2.06125 2.09928 2.12243 2.06104 2.10093 2.12090 2.06106 2.12223 2.09407 2.06680 2.12280 2.09430 2.06597 2.11305 2.09028 2.07972 2.11322 2.09025 2.07961 2.11354 2.09078 2.07876 2.11247 2.09010 2.08051 2.11262 2.09121 2.07927 2.11214 2.09027 2.08069 2.07269 2.10411 2.10638 2.07161 2.10487 2.10670 2.09505 2.09201 2.09611 2.09497 2.09191 2.09629 2.09474 2.09204 2.09639 2.09622 2.09135 2.09561 2.09623 2.09141 2.09555 2.09663 2.09117 2.09539 2.08133 2.08083 2.12101 2.08830 2.09729 2.09757 2.08827 2.09738 2.09752 2.08824 2.09735 2.09758 0.37202 -2.80100 -1.70960 1.40057 2.47334 -0.69968 -1.39176 1.71564 0.69970 -2.47608 2.81419 -0.36159 2.81431 -0.35927 0.72563 -2.44795 -1.39073 1.71887 -0.73964 2.42853 1.35067 -1.76436 -2.83359 0.33457 3.10644 -0.04960 -0.00459 3.12255 -3.10605 0.05161 0.00525 -3.12027 3.10286 -0.05632 -0.00569 3.11831 -3.10342 0.05339 0.00472 -3.12165 3.10513 -0.05192 -0.00557 3.12056 -3.10620 0.04971 0.00408 -3.12320 -3.10994 0.04774 0.00598 -3.11952 3.11084 -0.04483 -0.00477 3.12274 -0.00078 3.13792 -3.12814 0.01056 -0.00051 -3.13895 3.12526 -0.01318 0.00110 3.13889 -3.12301 0.01478 0.00182 3.13955 -3.12441 0.01332 -0.00193 -3.13919 3.12368 -0.01357 0.00083 -3.13773 3.12729 -0.01127 0.00118 -3.13689 3.12855 -0.00952 -0.00049 3.13760 -3.12807 0.01002 -3.14098 0.00579 0.00351 -3.13290 -3.14157 -0.00516 -0.00313 3.13328 0.00458 3.14008 -3.13320 0.00230 0.00356 3.13911 -3.13416 0.00139 -0.00347 -3.13898 3.13378 -0.00173 -0.00554 -3.14103 3.13301 -0.00248 -0.00504 -3.14059 3.13302 -0.00253 0.00466 3.14017 -3.13342 0.00209 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.009302 0.001986 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.644203e-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 R44 R45 R46 R47 R48 1 2 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 24 25 26 23 3 4 5 6 7 8 9 12 10 13 11 14 15 27 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 23 36 24 37 25 38 26 39 24 40 25 41 26 42 43 44 45 1.9676 1.9165 1.9135 1.9133 1.9129 1.4206 1.4223 1.4236 1.4216 1.4237 1.4214 1.4238 1.4216 1.4146 1.0965 1.4141 1.0971 1.4135 1.0978 1.4135 1.0977 1.4134 1.0978 1.414 1.0968 1.4141 1.0968 1.4141 1.0968 1.4091 1.0939 1.4095 1.0939 1.4144 1.0961 1.4144 1.0961 1.4144 1.0961 1.414 1.0961 1.414 1.0961 1.414 1.0961 1.0961 1.0961 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 3 4 4 5 2 2 7 2 2 9 2 2 10 2 2 11 3 3 15 3 3 16 4 4 17 5 5 18 6 6 19 4 4 20 5 5 21 6 6 22 7 7 23 8 8 23 9 9 24 10 10 25 11 11 26 12 12 24 13 13 25 14 14 26 1 1 15 17 17 20 18 18 21 19 19 22 2 2 2 2 2 2 3 3 3 4 4 4 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 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 4 5 6 5 6 6 7 8 8 9 12 12 10 13 13 11 14 14 15 27 27 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 23 36 36 24 37 37 25 38 38 26 39 39 24 40 40 25 41 41 26 42 42 15 16 16 20 43 43 21 44 44 22 45 45 109.4371 109.7048 108.1938 108.7678 110.4422 110.2833 121.507 120.6658 117.8044 120.3531 121.5169 118.1023 120.2777 121.6102 118.0884 120.3735 121.5197 118.09 121.5924 119.9775 118.4252 121.6266 119.9954 118.3718 121.0686 119.765 119.1589 121.0797 119.7653 119.1492 121.0972 119.7942 119.1022 121.0352 119.753 119.2062 121.0439 119.8175 119.1335 121.0169 119.7631 119.215 118.7531 120.5613 120.6854 118.6903 120.602 120.7074 120.0368 119.8646 120.0983 120.0325 119.858 120.1091 120.0193 119.8656 120.1146 120.1034 119.8302 120.0662 120.1048 119.8326 120.0623 120.1271 119.8192 120.0533 119.2465 119.2208 121.532 119.6523 120.1667 120.1801 119.6496 120.172 120.1774 119.6482 120.1702 120.1807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 4 4 5 5 6 6 3 3 5 5 6 6 3 3 4 4 6 6 3 3 4 4 5 5 2 2 8 8 2 2 7 7 2 2 12 12 2 2 9 9 2 2 13 13 2 2 10 10 2 2 14 14 2 2 11 11 3 3 27 27 3 3 28 28 4 4 29 29 5 5 30 30 6 6 31 31 4 4 32 32 5 5 33 33 6 6 34 34 7 7 35 35 8 8 36 36 9 9 37 37 10 10 38 38 11 11 39 39 12 12 40 40 13 13 41 41 14 14 42 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 25 25 25 25 26 26 26 7 8 7 8 7 8 9 12 9 12 9 12 10 13 10 13 10 13 11 14 11 14 11 14 15 27 15 27 16 28 16 28 17 29 17 29 20 32 20 32 18 30 18 30 21 33 21 33 19 31 19 31 22 34 22 34 23 35 23 35 23 36 23 36 24 37 24 37 25 38 25 38 26 39 26 39 24 40 24 40 25 41 25 41 26 42 26 42 1 16 1 16 1 15 1 15 20 43 20 43 21 44 21 44 22 45 22 45 17 43 17 43 18 44 18 44 19 45 19 21.1835 -160.5965 -98.0771 80.1428 141.5707 -40.2093 -79.7952 98.2528 40.0423 -141.9098 161.1998 -20.7523 161.3622 -20.4466 41.6912 -140.1176 -79.5636 98.6276 -42.3189 139.2031 77.4386 -101.0394 -162.3089 19.2131 178.0092 -2.8166 -0.2599 178.9144 -177.9843 2.9373 0.3 -178.7784 177.7874 -3.2163 -0.3261 178.6702 -177.8207 3.0492 0.2698 -178.8603 177.9311 -2.9579 -0.3228 178.7882 -177.9941 2.8251 0.2353 -178.9455 -178.1859 2.7328 0.3434 -178.7379 178.2397 -2.5736 -0.2719 178.9149 -0.047 179.7872 -179.2337 0.6005 -0.0317 -179.8481 179.0612 -0.7552 0.0645 179.8459 -178.9378 0.8436 0.1065 179.883 -179.0099 0.7666 -0.112 -179.8624 178.9756 -0.7748 0.048 -179.7774 179.1828 -0.6426 0.0684 -179.7293 179.2547 -0.543 -0.0308 179.7687 -179.2219 0.5776 -179.9652 0.3312 0.2008 -179.5028 -179.9962 -0.2925 -0.18 179.5237 0.2605 179.9113 -179.5203 0.1305 0.2044 179.8562 -179.5716 0.0802 -0.1987 -179.8484 179.5511 -0.0986 -0.3163 -179.967 179.5087 -0.1421 -0.2909 -179.9427 179.5064 -0.1454 0.2694 179.9191 -179.5297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 396.2462999999997 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.587429 0.000000 4.710266 1.877590 0.000000 7.449158 1.871229 3.060188 0.000000 7.401457 1.871315 3.060450 3.050821 0.000000 7.394794 1.871284 3.044314 3.067879 3.066248 0.000000 4.176901 2.873347 1.403119 3.322361 3.968680 4.256068 0.000000 4.175192 2.845285 1.405914 4.346120 3.738560 3.374572 2.419776 0.000000 7.764016 2.840242 3.738454 1.406487 3.382312 4.353269 3.614309 5.113899 0.000000 8.766488 2.837012 4.348018 3.388938 1.406552 3.740028 5.143834 5.113261 3.506798 0.000000 7.147126 2.841902 3.386398 3.732041 4.354941 1.406472 4.453237 3.507395 5.108818 5.114033 0.000000 8.140492 2.868844 3.968710 1.403443 4.264555 3.335891 4.195830 5.139403 2.419426 4.461768 3.605836 0.000000 6.966892 2.872088 3.324552 4.258296 1.403365 3.980874 4.194952 3.620284 4.445683 2.419401 5.160219 5.528568 0.000000 8.569013 2.867303 4.247785 3.993141 3.328116 1.403444 5.518886 4.428849 5.162796 3.621549 2.419433 4.234889 4.202649 0.000000 2.868004 4.182945 2.438973 4.702360 5.162143 5.387698 1.401316 2.802329 4.916577 6.409316 5.387096 5.475558 5.113271 6.659694 0.000000 2.868179 4.162499 2.440164 5.477675 4.984977 4.716412 2.803446 1.399476 6.110530 6.383291 4.629512 6.231987 4.649131 5.780979 2.436205 0.000000 8.691945 4.153994 4.981423 2.436238 4.725088 5.482475 4.641191 6.379265 1.398377 4.632440 6.097833 2.795656 5.799701 6.259848 5.826429 7.295094 0.000000 9.613422 4.151770 5.475398 4.728666 2.436282 4.986578 6.232505 6.105757 4.626047 1.398402 6.384724 5.815025 2.795609 4.651318 7.403084 7.294627 5.639807 0.000000 8.126539 4.155152 4.723878 4.982449 5.482072 2.436204 5.805119 4.621973 6.380808 6.106112 1.398345 4.645012 6.249103 2.795666 6.642926 5.630181 7.291274 7.296439 0.000000 9.031102 4.174792 5.157791 2.434980 5.393063 4.716592 5.108187 6.401211 2.794504 5.392432 4.908879 1.400373 6.667435 5.520696 6.306368 7.398604 2.419673 6.650745 5.834096 0.000000 8.007372 4.176997 4.705152 5.387035 2.434954 5.171046 5.476692 4.924719 5.373524 2.794516 6.423307 6.669999 1.400359 5.117969 6.315388 5.838835 6.632778 2.419653 7.418066 7.721836 0.000000 9.402485 4.173802 5.376242 5.182227 4.709148 2.434986 6.659139 5.355883 6.425594 4.925331 2.794500 5.149682 5.486274 1.400407 7.712269 6.610458 7.428764 5.841345 2.419674 6.358549 6.322752 0.000000 1.916915 4.670594 2.793351 5.600167 5.563192 5.553728 2.406738 2.405886 6.006732 6.922423 5.440614 6.352079 5.285370 6.747820 1.394143 1.395627 7.038874 7.852502 6.548620 7.337107 6.456758 7.670336 0.000000 9.284583 4.685397 5.580613 2.814526 5.583210 5.632149 5.297920 6.937188 2.423100 5.465723 6.016138 2.423963 6.783012 6.412260 6.462005 7.869940 1.398903 6.576694 7.059394 1.397247 7.707290 7.401157 7.644338 0.000000 9.277091 4.685396 5.622472 5.581243 2.814550 5.590941 6.374156 6.028790 5.450807 2.423122 6.952485 6.792062 2.423948 5.309231 7.363799 7.063708 6.565166 1.398880 7.882226 7.716079 1.397258 6.480354 7.652507 7.618943 0.000000 9.205528 4.685491 5.572782 5.595101 5.627960 2.814509 6.781086 5.438508 6.951856 6.029042 2.423099 5.324374 6.387896 2.423967 7.706466 6.546707 7.885681 7.065938 1.398937 6.497558 7.375927 1.397212 7.585074 7.690513 7.679345 0.000000 5.017421 3.019288 2.176070 2.831627 4.080382 4.576617 1.094272 3.420120 2.820751 5.038301 4.859530 3.701501 4.524327 5.814846 2.149660 3.897527 3.678413 6.146352 6.238610 4.391147 5.733570 7.009852 3.391279 4.382190 6.445394 7.190901 0.000000 5.017330 2.968107 2.177819 4.697545 3.667892 2.976631 3.419435 1.094812 5.603460 4.979774 3.176457 5.427644 3.522867 3.786951 3.896977 2.149386 6.916808 5.911965 4.095256 6.776708 4.751328 4.585661 3.391964 7.424620 5.818085 4.718019 4.337946 0.000000 7.516223 2.963758 3.668848 2.177030 2.981583 4.700673 3.515682 4.984137 1.093695 3.168038 5.599798 3.418077 3.806037 5.440170 4.743316 5.920677 2.150996 4.092866 6.916810 3.888008 4.604893 6.789796 5.798981 3.406160 4.728091 7.432055 2.805389 5.498166 0.000000 9.295642 2.958100 4.698474 2.996667 2.177116 3.662942 5.432874 5.599922 3.181513 1.093793 4.972393 3.830560 3.418110 3.519311 6.784454 6.918452 4.115309 2.151187 5.903749 4.635962 3.888127 4.746165 7.407845 4.758352 3.406324 5.810746 5.183233 5.489872 3.155042 0.000000 6.386263 2.966743 3.000932 3.645269 4.706236 2.177041 3.824688 3.194916 4.963792 5.600887 1.093521 3.477958 5.451336 3.418029 4.634212 4.125601 5.886401 6.919713 2.150650 4.702910 6.800800 3.887837 4.742440 5.779075 7.439386 3.405895 4.248638 3.178569 5.486303 5.482273 0.000000 8.199445 3.015930 4.081207 2.175039 4.583493 2.846732 4.528205 5.033220 3.418779 4.868634 2.812073 1.093126 5.820335 3.742201 5.736900 6.145035 3.888564 6.247848 3.684048 2.151372 7.016262 4.435666 6.425521 3.405409 7.198936 4.412247 4.261941 5.175439 4.335782 4.258618 2.763481 0.000000 5.976398 3.021875 2.834334 4.574567 2.175008 4.095124 3.698029 2.831755 4.851283 3.418669 5.060170 5.814901 1.092827 4.532421 4.394482 3.689309 6.228803 3.888214 6.168411 7.006845 2.150772 5.744604 4.370712 7.183675 3.404903 6.462811 4.254496 2.821100 4.237259 4.335812 5.208861 6.033810 0.000000 8.992824 3.013127 4.562242 4.113348 2.834332 2.175045 5.805310 4.830710 5.065251 2.833020 3.418823 4.576561 3.698472 1.093207 6.998850 6.207298 6.185583 3.691135 3.888662 5.793288 4.391489 2.151556 7.146801 6.498998 4.389302 3.405540 6.029558 4.211923 5.193356 2.821125 4.335807 4.308843 4.253275 0.000000 2.983881 5.037666 3.424561 5.251702 5.983694 6.333157 2.164424 3.892119 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AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720228 0.000000 4.804375 1.916511 0.000000 7.594860 1.913503 3.126535 0.000000 7.546955 1.913313 3.131539 3.110961 0.000000 7.555000 1.912944 3.101897 3.142889 3.139704 0.000000 4.248732 2.921773 1.420594 3.392466 4.030041 4.338304 0.000000 4.247865 2.911455 1.422319 4.434754 3.845978 3.449060 2.434349 0.000000 7.921434 2.905391 3.832222 1.423616 3.454856 4.448359 3.703524 5.229043 0.000000 8.924487 2.904215 4.439815 3.465374 1.423692 3.845027 5.223839 5.241001 3.578675 0.000000 7.323345 2.905292 3.457948 3.829278 4.449106 1.423762 4.560692 3.578319 5.225937 5.238111 0.000000 8.275082 2.920008 4.027015 1.421599 4.348996 3.416578 4.261330 5.216728 2.440132 4.575258 3.700026 0.000000 7.107879 2.920991 3.398193 4.339679 1.421435 4.045858 4.260626 3.724839 4.550762 2.439879 5.245727 5.627447 0.000000 8.752807 2.919521 4.326207 4.070318 3.405942 1.421579 5.616238 4.533944 5.258647 3.728834 2.440084 4.324177 4.271769 0.000000 2.926846 4.250061 2.474796 4.783514 5.238683 5.489795 1.414581 2.825606 5.010841 6.499794 5.515277 5.550459 5.192692 6.778934 0.000000 2.926801 4.242970 2.476309 5.579057 5.096670 4.810715 2.826989 1.414114 6.235084 6.513358 4.726979 6.321368 4.757866 5.903779 2.459623 0.000000 8.840047 4.233435 5.078435 2.470108 4.818145 5.592098 4.732411 6.494759 1.413462 4.731931 6.225317 2.823034 5.923637 6.373040 5.917769 7.416967 0.000000 9.775198 4.232697 5.580173 4.824951 2.470317 5.096246 6.324638 6.244520 4.724050 1.413472 6.512715 5.947570 2.822968 4.761872 7.502475 7.433845 5.768011 0.000000 8.329391 4.233419 4.813967 5.087681 5.590491 2.470489 5.930221 4.716106 6.504276 6.243252 1.413352 4.748259 6.348123 2.823461 6.792928 5.752341 7.424266 7.435914 0.000000 9.159857 4.243448 5.227722 2.468407 5.495854 4.810263 5.182053 6.485355 2.821546 5.525227 5.010673 1.413995 6.787545 5.624804 6.382822 7.490496 2.445233 6.807831 5.943000 0.000000 8.146307 4.244221 4.791135 5.487718 2.468446 5.250426 5.553370 5.037151 5.497904 2.821346 6.519632 6.791960 1.414081 5.199835 6.400314 5.952624 6.781124 2.445124 7.525400 7.868850 0.000000 9.612264 4.243029 5.471993 5.272311 4.800034 2.468276 6.777202 5.477317 6.531246 5.041545 2.821004 5.250805 5.568158 1.414120 7.855459 6.753857 7.549650 5.959197 2.445140 6.471113 6.412984 0.000000 1.967639 4.752699 2.836736 5.699207 5.662602 5.662075 2.429883 2.429039 6.122520 7.037008 5.565959 6.441479 5.383202 6.878722 1.409111 1.409513 7.150189 7.974485 6.698561 7.426485 6.557745 7.825168 0.000000 9.420622 4.768977 5.669761 2.856153 5.692441 5.743526 5.384090 7.041432 2.449492 5.595536 6.138790 2.450422 6.916300 6.531486 6.546527 7.979083 1.414443 6.734665 7.187501 1.414036 7.868114 7.527291 7.745159 0.000000 9.431598 4.769039 5.727121 5.691006 2.856336 5.692094 6.467274 6.162672 5.575143 2.449432 7.070669 6.930915 2.450454 5.410194 7.462921 7.197205 6.718147 1.414425 8.010224 7.881548 1.413967 6.587370 7.770216 7.793096 0.000000 9.426369 4.768838 5.676417 5.699941 5.737257 2.856358 6.913686 5.558393 7.072840 6.164348 2.449186 5.432850 6.487703 2.450777 7.865568 6.692702 8.017919 7.202265 1.414448 6.613081 7.482684 1.413983 7.750887 7.822114 7.804061 0.000000 5.089899 3.048433 2.185621 2.880746 4.120333 4.646399 1.096478 3.435305 2.891483 5.097462 4.958617 3.751414 4.575628 5.896723 2.163317 3.923238 3.758329 6.221840 6.353893 4.455726 5.800360 7.111868 3.416590 4.459754 6.526610 7.309799 0.000000 5.089371 3.030534 2.187905 4.783969 3.793452 3.032409 3.435741 1.097126 5.721349 5.129465 3.205362 5.500795 3.646263 3.887786 3.922474 2.162842 7.036531 6.076297 4.151514 6.858455 4.886967 4.698344 3.416263 7.530886 5.977645 4.814785 4.354282 0.000000 7.693973 3.018266 3.773560 2.187105 3.028244 4.784692 3.617390 5.113204 1.097759 3.191331 5.712012 3.439503 3.900767 5.520463 4.854665 6.063062 2.171399 4.147723 7.035361 3.919103 4.715346 6.880920 5.933436 3.438281 4.824501 7.543791 2.886012 5.629598 0.000000 9.448568 3.016254 4.781355 3.050969 2.187135 3.778587 5.503082 5.722215 3.210615 1.097708 5.108324 3.937450 3.439250 3.642355 6.865705 7.044069 4.178109 2.171260 6.056877 4.759743 3.918872 4.882025 7.516301 4.866296 3.438127 5.964901 5.229070 5.634260 3.122561 0.000000 6.539794 3.018848 3.050167 3.744866 4.790544 2.187626 3.923696 3.223338 5.085779 5.717829 1.097847 3.572683 5.526734 3.439770 4.751974 4.186857 6.019912 7.041895 2.170755 4.807688 6.887897 3.918656 4.845574 5.906541 7.550832 3.437738 4.347452 3.151956 5.605764 5.609981 0.000000 8.329680 3.043623 4.118600 2.184335 4.650868 2.901929 4.582173 5.089902 3.438834 4.969971 2.885575 1.096759 5.897398 3.809742 5.806250 6.219183 3.919633 6.365852 3.774281 2.171569 7.115300 4.522115 6.506349 3.438313 7.317913 4.508839 4.301704 5.222444 4.353823 4.363213 2.836021 0.000000 6.109730 3.046646 2.882175 4.637420 2.184925 4.136307 3.742325 2.914648 4.943074 3.439133 5.122940 5.889312 1.096807 4.584008 4.460028 3.784497 6.336258 3.919616 6.248566 7.100852 2.170895 5.813325 4.456617 7.294185 3.437868 6.547872 4.285250 2.918912 4.330123 4.354341 5.258416 6.086341 0.000000 9.154610 3.043273 4.623071 4.172854 2.886386 2.184473 5.879914 4.923281 5.144692 2.922612 3.438967 4.656740 3.743791 1.096815 7.093616 6.314704 6.288432 3.789982 3.920125 5.894619 4.456181 2.171824 7.256295 6.613866 4.476949 3.438682 6.089032 4.311345 5.251766 2.927812 4.354407 4.366743 4.281677 0.000000 3.029770 5.105663 3.464443 5.330647 6.054473 6.440513 2.184329 3.919508 5.342632 7.231205 6.442195 6.039331 6.029556 7.750594 1.093913 3.450074 6.045188 8.204806 7.723461 6.670917 7.165154 8.846401 2.180713 6.673543 8.179239 8.838401 2.492847 5.016328 5.184743 7.551489 5.617939 6.403161 5.350060 8.044488 0.000000 3.029921 5.095045 3.466239 6.557735 5.835739 5.394417 3.920863 2.184315 7.273728 7.252492 5.216595 7.257386 5.356743 6.358189 3.450134 1.093882 8.480696 8.093175 6.045569 8.467377 6.445737 7.055160 2.181284 9.020050 7.745999 6.920865 5.017073 2.492468 7.087112 7.836574 4.756243 7.056072 4.331711 6.799097 4.352946 0.000000 9.284288 5.082314 5.811955 3.459166 5.395996 6.567915 5.322384 7.228878 2.177654 5.213560 7.263545 3.919089 6.374751 7.305014 6.399249 8.070090 1.096078 6.054451 8.487513 3.440219 7.079934 8.523979 7.691018 2.181050 6.942376 9.057581 4.294057 7.825586 2.494173 4.737978 7.045655 5.015674 6.818765 7.120628 6.393662 9.146694 0.000000 10.830114 5.081065 6.557489 5.407223 3.459288 5.828065 7.261100 7.281362 5.212061 2.177587 7.242674 6.405374 3.919018 5.354984 8.480016 8.497018 6.063677 1.096071 8.085566 7.116878 3.440186 6.445848 9.015845 6.970173 2.181145 7.742592 7.059759 7.097774 4.712891 2.493877 7.824783 6.853873 5.015658 4.334557 9.141471 9.169051 6.269839 0.000000 8.410076 5.082186 5.397693 5.811094 6.568003 3.459445 6.386742 5.207554 7.228552 7.279004 2.177545 5.321877 7.286753 3.919489 7.100143 6.050285 8.063158 8.498563 1.096051 6.406011 8.506260 3.440223 6.936060 7.709309 9.053307 2.181207 6.838629 4.721426 7.818370 7.075496 2.493159 4.293151 7.090098 5.016143 7.979494 6.264187 9.140267 9.160070 0.000000 9.820483 5.097394 6.043069 3.457165 6.445931 5.355086 6.021555 7.214183 3.917605 6.453948 5.337743 2.177767 7.756926 6.115644 7.150364 8.190323 3.440071 7.740364 6.068653 1.096082 8.858204 6.765259 8.143680 2.180343 8.854690 6.744625 5.350591 7.539530 5.015137 5.629771 5.128599 2.494420 8.048030 6.494111 7.418436 9.125085 4.348545 7.999928 6.395861 0.000000 8.085610 5.098537 5.333922 6.433966 3.457162 6.067300 6.035923 5.366512 6.421256 3.917395 7.254499 7.756559 2.177864 6.036952 6.682837 6.077915 7.705605 3.439943 8.232371 8.851407 1.096075 7.179623 6.683791 8.832831 2.180233 8.202855 6.389713 5.215062 5.581732 5.014897 7.577765 8.059224 2.493347 5.344762 7.426113 6.440581 7.953603 4.348519 9.173656 9.848952 0.000000 10.567405 5.097007 6.417047 6.097447 5.342166 3.457023 7.742091 6.397054 7.272418 5.373456 3.917074 6.104632 6.047657 2.177771 8.837461 7.673685 8.268379 6.087264 3.439922 7.259874 6.692423 1.096094 8.787213 8.266641 6.710568 2.180167 8.057833 5.558856 7.570741 5.216764 5.014703 5.428695 6.398372 2.494539 9.837362 7.922441 9.201212 6.445151 4.348514 7.537587 7.436938 0.000000 10.247718 5.865014 6.713233 3.952264 6.742186 6.796070 6.327323 8.086938 3.443585 6.561006 7.130884 3.444443 7.956052 7.549882 7.407025 8.971775 2.181812 7.626053 8.116638 2.181589 8.856685 8.488901 8.653623 1.096111 8.714406 8.747759 5.354976 8.604124 4.342498 5.790066 6.872101 4.342536 8.348978 7.627220 7.420630 10.021036 2.514925 7.767548 8.579676 2.514211 9.818744 9.198786 0.000000 10.273882 5.865091 6.778793 6.740408 3.952446 6.737118 7.481160 7.155845 6.538874 3.443577 8.119266 7.971621 3.444464 6.355547 8.417703 8.126266 7.607288 2.181853 9.007561 8.871159 2.181498 7.453204 8.692701 8.713864 1.096111 8.717246 7.533341 6.946590 5.745824 4.342395 8.626928 8.374799 4.341864 5.373927 9.100748 8.618835 7.735742 2.515171 10.060050 9.842866 2.514031 7.463917 9.589890 0.000000 10.265340 5.864902 6.724958 6.745745 6.789166 3.952464 7.953128 6.520262 8.122056 7.158015 3.443351 6.380098 7.502285 3.444726 8.852950 7.577972 9.016677 8.132534 2.181850 7.482181 8.439094 2.181544 8.669233 8.738076 8.727144 1.096107 8.365947 5.733649 8.619650 6.934521 4.341912 5.407558 7.555433 4.342796 9.823952 7.709411 10.065422 8.616562 2.515242 7.502813 9.126785 2.513959 9.618539 9.594412 0.000000 0.1783906 0.0894680 0.0889764 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 297 297 297 297 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 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= 19503 NPrTT= 98048 LenC2= 17262 LenP2D= 52999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 307 RedAO= T EigKep= 8.41D-04 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1226.97359019411 -1227.12422572469 -0.150635530572 -1227.37702505928 -0.252799334595 -1227.37112871101 0.005896348273 -1227.38365471973 -0.012526008718 -1227.38536199267 -0.001707272942 -1227.38538969147 -0.000027698800 -1227.38540478130 -0.000015089834 -1227.38540495179 -0.000000170491 -1227.38540499357 -0.000000041780 -1227.38540499903 -0.000000005459 -1227.38540500025 -0.000000001216 -1227.38540500027 -0.000000000020 -1227.38540500027 0.000000000001 -1227.38540500 14 1.213768318662e+03 -7.329326779309e+03 2.654208035817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 305071 IEndB= 305071 NGot= 402653184 MDV= 402459310 LenX= 402459310 LenY= 402364620 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. -9.47284283e-01 -2.50194458e-02 1.82929803e-02 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 35 14 6 6 6 6 6 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 1 0.018400169 0.000418892 -0.000348562 0.001537209 -0.000172225 0.000136944 -0.008402264 -0.002026960 0.000137429 0.000773767 0.000113350 0.006124679 0.001436156 -0.003218687 -0.005080674 0.002974555 0.005246209 -0.001387329 -0.000655054 0.004660497 -0.007056745 -0.000072341 -0.003079710 0.007091924 0.002321068 0.008418744 0.001048315 -0.007974559 -0.001323456 -0.003399433 0.005569417 -0.003391250 -0.005608402 -0.000796884 -0.009671746 -0.001105315 0.008489271 -0.000139202 0.004033070 -0.007023110 0.004429942 0.005138321 0.001245257 0.005274400 -0.009236891 0.002834584 -0.004904462 0.009067304 -0.000031797 0.009254527 -0.003062447 -0.009425899 0.002352192 -0.000811135 0.004674887 -0.007740451 -0.003788901 -0.002457430 -0.008293315 -0.004083442 0.006971125 0.002908800 0.005955872 -0.007249785 0.000871411 0.006099011 0.000886298 -0.000121060 0.000412057 -0.003596249 0.002354253 -0.009621603 -0.004151844 0.007334381 0.006291083 -0.002629117 -0.009764069 0.003003153 -0.001306104 -0.000263744 -0.000760473 -0.001123264 -0.001007788 0.000441553 0.000442664 0.001360835 0.002557021 -0.000573206 -0.001189793 -0.002463370 0.002433655 0.001312068 -0.001269790 0.000033629 -0.001507863 0.002138139 0.002282654 -0.001052389 -0.001203915 0.000203832 0.002554057 0.000460181 0.002216749 0.001020332 -0.001900799 0.002309832 -0.000995898 0.001834223 -0.000188446 0.005208204 -0.001864685 -0.005320585 0.001520671 -0.000406698 0.002603242 -0.004439271 -0.001947812 -0.001800176 -0.004188836 -0.003032498 0.003350514 0.002331166 0.003605094 -0.004037129 -0.000431143 0.003699953 -0.001982332 0.000900196 -0.004776896 -0.001781735 0.003804658 0.003149004 -0.001411223 -0.004726466 0.001793485 0.018400169 0.004412664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1227.39525306011 -1227.39527081625 -0.000017756138 -1227.39527083392 -0.000000017667 -1227.39527087383 -0.000000039911 -1227.39527090094 -0.000000027108 -1227.39527090134 -0.000000000404 -1227.39527090134 0.000000000001 -1227.39527090142 -0.000000000080 -1227.39527090 8 1.212490876229e+03 -7.256314414689e+03 2.618372510017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 305071 IEndB= 305071 NGot= 402653184 MDV= 402459310 LenX= 402459310 LenY= 402364620 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 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 -65.451240 -9.966028 -9.922509 -9.921983 -9.919569 -9.918387 -9.911361 -9.911353 -9.911238 -9.909928 -9.909815 -9.909676 -9.909619 -9.909446 -9.909313 -9.909211 -9.909184 -9.909127 -9.908504 -9.908311 -9.908302 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0.153306 0.155853 0.158010 0.160863 0.162771 0.168803 0.173434 0.186240 0.188191 0.204260 0.208795 0.215920 0.218410 0.219396 0.232393 0.236001 0.242761 0.248615 0.250183 0.255515 0.260004 0.262823 0.266057 0.271681 0.278882 0.283862 0.287562 0.289295 0.294864 0.298409 0.307538 0.313346 0.313937 0.322084 0.328288 0.341521 0.346211 0.347441 0.350618 0.352706 0.357771 0.360097 0.363374 0.364596 0.367958 0.369751 0.372876 0.374307 0.379887 0.382748 0.387655 0.394489 0.395667 0.400072 0.404032 0.407908 0.410216 0.412443 0.414543 0.418960 0.420342 0.421459 0.430135 0.433218 0.439572 0.441219 0.442940 0.445925 0.454091 0.458155 0.461246 0.464801 0.472142 0.479685 0.486657 0.491034 0.502462 0.519713 0.531103 0.534545 0.536654 0.538373 0.544994 0.554720 0.569923 0.575745 0.583241 0.605814 0.610888 0.613665 0.616666 0.617635 0.625940 0.629971 0.638030 0.641658 0.658620 0.665117 0.667817 0.679398 0.700868 0.714547 0.718701 0.722331 0.728165 0.742409 0.753434 0.763503 0.779973 0.817988 0.824248 0.860987 0.882203 0.886207 0.901237 0.906468 0.920190 0.923864 0.932830 0.934881 0.945847 0.949764 0.960298 0.977347 0.986822 1.009708 1.012906 1.022870 1.029123 1.039978 1.043845 1.055758 1.066235 1.072575 1.101625 1.130691 1.135766 1.141663 1.188111 1.188564 1.193214 1.214009 1.248401 1.276232 1.289776 1.294277 1.350041 1.366583 1.376847 1.388626 1.469860 1.497756 1.503580 1.505572 5.174750 5.181814 5.224788 5.747110 7.482203 22.321185 22.344987 22.353998 22.374212 22.537945 22.542288 22.547179 22.552933 22.558796 22.563069 22.567203 22.575658 22.646087 22.655336 22.656366 22.660707 22.677056 22.682374 22.684098 22.692545 22.776487 22.780375 22.780781 22.782278 143.140188 92.154950 15.957327 15.954591 15.954693 15.954665 15.954763 15.955996 15.955996 15.955995 15.954907 15.955262 15.955235 15.955542 15.955166 15.955195 15.955770 15.955763 15.955751 15.955023 15.954992 15.954952 15.954942 15.954955 15.954995 15.955030 13.055492 12.090101 12.090173 12.089505 1.335327 1.468916 1.486951 1.487231 0.902051 1.610081 1.527441 1.592651 1.602063 1.607694 1.633108 1.637193 1.530723 1.453934 1.502720 1.438279 1.459222 1.463933 1.472563 1.499438 1.499581 1.132418 0.973688 0.978361 1.011459 1.383124 1.351465 1.310999 1.345933 1.331915 1.352043 1.359274 1.367711 1.284596 1.182875 1.188052 1.181950 1.182939 1.180026 1.211619 1.264962 1.017607 0.976858 0.975934 0.993866 1.404702 1.326671 1.351919 1.355121 1.351515 1.023246 1.484377 1.496215 1.369013 0.760686 1.135262 1.139451 1.118907 1.134394 1.148138 1.169793 1.208396 1.109129 1.320606 1.385925 1.386308 1.389504 1.413700 1.369917 1.390732 1.399538 1.401455 0.291658 0.564367 0.694988 1.146028 1.490472 1.307634 1.225638 1.539734 1.463099 1.343329 1.313254 1.366381 1.292922 1.433259 1.333322 1.148409 1.153150 1.131975 1.207959 1.274657 1.208873 1.752237 1.309222 1.289641 1.297488 1.322977 1.407028 1.404064 1.434534 1.407774 0.966856 1.176218 1.018535 0.966319 0.981945 0.925148 1.022421 1.064069 1.216277 1.256452 1.258422 1.427470 1.305697 1.299639 1.343607 1.282422 1.294893 1.272599 1.321957 1.315043 1.288662 1.367116 1.408510 1.419576 1.461802 1.569101 1.526911 1.335397 1.424655 1.472032 1.517829 1.657526 1.534093 1.741658 1.743514 1.652551 1.615214 1.695703 1.761713 1.565614 1.513789 1.591495 1.500122 1.639659 1.555397 1.543773 2.121013 1.687666 1.701466 1.835082 1.902521 2.213118 2.192622 1.831692 2.124908 2.300033 2.260784 2.253819 2.084776 2.370706 1.916928 1.584740 2.025019 1.836847 2.013936 2.027263 1.790241 1.791696 2.100698 1.807542 1.859369 1.788995 1.912919 2.001932 1.991700 2.092398 2.240521 1.848967 2.138940 2.773206 2.003031 2.728435 2.894958 2.652745 2.548952 2.809319 2.302881 1.893573 1.897821 2.099305 2.111279 1.922600 2.230119 2.272582 2.520371 2.499660 2.783513 2.569016 2.085280 2.555865 2.581416 2.402318 2.324582 2.601653 2.644191 2.641951 2.875882 2.912148 2.776879 2.786660 2.916690 2.963336 2.991248 2.938892 2.955822 3.050896 3.030204 2.965977 2.964676 2.991023 2.924915 2.994756 2.993778 3.056672 2.999486 2.990248 2.720013 2.622577 2.618317 2.605170 2.570274 2.582721 2.608020 2.606308 2.710020 2.722986 2.688646 2.760499 2.826650 2.762042 2.766569 2.757247 2.916673 2.906130 2.907135 2.909810 9.741960 9.746146 9.761716 22.238613 3.443654 57.404681 57.405584 57.405875 57.406711 57.399779 57.406933 57.406902 57.406406 57.407618 57.406652 57.406079 57.405325 57.394000 57.392700 57.393011 57.396835 57.396140 57.397334 57.396520 57.396690 57.382086 57.381064 57.380964 57.382287 370.056309 1.212490876229D+03 PT6753.900S 2018-04-18T13:27:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Br Si C C C C C 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 H 0.013891 1.439179 -0.181958 -0.185545 -0.185690 -0.183962 -0.294127 -0.314158 -0.329324 -0.327827 -0.330279 -0.310100 -0.308039 -0.310632 -0.202625 -0.207407 -0.258289 -0.258261 -0.258286 -0.247525 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0.61366 0.61667 0.61763 0.62594 0.62997 0.63803 0.64166 0.65862 0.66512 0.66782 0.67940 0.70087 0.71455 0.71870 0.72233 0.72817 0.74241 0.75343 0.76350 0.77997 0.81799 0.82425 0.86099 0.88220 0.88621 0.90124 0.90647 0.92019 0.92386 0.93283 0.93488 0.94585 0.94976 0.96030 0.97735 0.98682 1.00971 1.01291 1.02287 1.02912 1.03998 1.04384 1.05576 1.06624 1.07257 1.10162 1.13069 1.13577 1.14166 1.18811 1.18856 1.19321 1.21401 1.24840 1.27623 1.28978 1.29428 1.35004 1.36658 1.37685 1.38863 1.46986 1.49776 1.50358 1.50557 5.17475 5.18181 5.22479 5.74711 7.48220 22.32119 22.34499 22.35400 22.37421 22.53794 22.54229 22.54718 22.55293 22.55880 22.56307 22.56720 22.57566 22.64609 22.65534 22.65637 22.66071 22.67706 22.68237 22.68410 22.69255 22.77649 22.78038 22.78078 22.78228 143.14019 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 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23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21408 0.78257 0.93278 1.35861 1.36820 0.17668 0.55499 0.54842 0.00999 0.02354 0.02719 0.74953 1.22055 0.89691 1.08223 0.82331 0.24410 1.97396 1.97453 1.97443 0.00993 0.00954 0.00968 0.45140 0.45986 0.45701 0.08833 0.08625 0.09742 1.17440 0.81396 0.72839 0.64727 0.94944 0.78588 0.85942 0.09115 0.14463 -0.01836 1.17440 0.81396 0.72867 0.64320 0.77630 0.90185 0.91614 0.22367 -0.11912 0.11887 1.17440 0.81396 0.72857 0.64383 0.89466 0.84741 0.85231 -0.06976 0.16654 0.12706 1.17440 0.81396 0.72859 0.64333 0.84084 0.93361 0.82005 0.05562 0.04257 0.12366 1.17442 0.81398 0.75617 0.55961 0.91287 0.78994 0.89569 -0.01036 0.21448 0.18510 1.17442 0.81397 0.75416 0.56335 0.91141 0.79901 0.89044 -0.03828 0.22289 0.22398 1.17441 0.81399 0.75274 0.56387 0.77004 0.92973 0.90248 0.23059 0.16650 0.02248 1.17441 0.81399 0.75277 0.56404 0.91086 0.83192 0.85902 0.12852 0.12504 0.16493 1.17441 0.81399 0.75271 0.56313 0.86206 0.91248 0.82766 0.22310 -0.05495 0.25248 1.17442 0.81400 0.75480 0.56075 0.76465 0.94155 0.89331 0.19397 0.20932 0.00033 1.17442 0.81400 0.75480 0.55973 0.93335 0.82840 0.83771 0.22083 0.10356 0.07790 1.17442 0.81400 0.75486 0.56106 0.84352 0.93555 0.82007 0.15068 0.09998 0.15463 1.17439 0.81405 0.75454 0.52842 0.91752 0.80808 0.88780 -0.01299 0.19729 0.12826 1.17439 0.81405 0.75402 0.53079 0.92229 0.80743 0.88471 0.01255 0.18776 0.11569 1.17442 0.81411 0.75406 0.53178 0.77343 0.93327 0.89661 0.21017 0.12107 0.04009 1.17442 0.81411 0.75410 0.53144 0.92434 0.83421 0.84471 0.15537 0.13459 0.08130 1.17442 0.81411 0.75407 0.53181 0.84927 0.93105 0.82305 0.11090 0.12538 0.13508 1.17442 0.81412 0.75473 0.52809 0.77591 0.92566 0.90053 0.22679 0.05784 0.07891 1.17442 0.81412 0.75473 0.52784 0.91063 0.83643 0.85507 0.03482 0.14336 0.18526 1.17442 0.81412 0.75474 0.52774 0.85668 0.91268 0.83269 0.19154 -0.03567 0.20726 1.17456 0.81398 0.75021 0.67556 0.75148 0.84749 0.91653 -0.01903 0.20658 0.09017 1.17443 0.81415 0.75625 0.54093 0.77246 0.91212 0.91367 0.22728 -0.03019 0.15098 1.17443 0.81415 0.75622 0.54112 0.90444 0.84242 0.85146 0.00304 0.19301 0.15213 1.17443 0.81415 0.75623 0.54108 0.84320 0.93424 0.82086 0.09879 0.10629 0.14321 0.51489 0.22771 0.51503 0.22758 0.51635 0.23243 0.51637 0.23391 0.51661 0.23396 0.51651 0.23226 0.51667 0.23584 0.51620 0.23269 0.51239 0.23631 0.51257 0.23434 0.51611 0.25356 0.51611 0.25378 0.51610 0.25333 0.51592 0.25589 0.51589 0.25552 0.51593 0.25593 0.51588 0.25418 0.51589 0.25419 0.51589 0.25409 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 Br Si C C C C C 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 H 0.002953 1.390998 -0.176174 -0.177949 -0.178979 -0.176633 -0.291906 -0.315357 -0.326818 -0.325515 -0.327073 -0.307090 -0.304697 -0.308775 -0.197371 -0.203678 -0.248994 -0.248592 -0.249146 -0.237002 -0.236676 -0.236184 -0.207533 -0.232078 -0.232410 -0.232479 0.257399 0.257384 0.251216 0.249720 0.249427 0.251230 0.247488 0.251107 0.251305 0.253088 0.230327 0.230102 0.230568 0.228188 0.228587 0.228145 0.229937 0.229925 0.230020 0.00000 -1.00621256e+00 -3.82823083e-02 2.73785088e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5575 -0.0973 0.0696 2.5603 -176.6081 -154.8476 -155.2871 -1.7540 0.7788 -0.8713 -14.3605 7.4000 6.9605 -1.7540 0.7788 -0.8713 -264.8008 -41.5048 -29.1718 -83.5188 4.0022 20.9130 -78.1707 24.2765 17.4708 -6.1163 -8173.7652 -3758.4990 -3784.5465 -86.7178 -9.6663 -30.1412 13.2705 200.5763 55.1030 -1936.6121 -1852.5295 -1178.3208 -42.2616 -60.5902 0.8934 0 -1227.3952709 5.403E-9 5.941E-6 -10.6766841,5.5017088,5.1749754,-1.3040742,0.5790487,-0.6477911 C01 [X(C24H19Br1Si1)] -1.0062126 -0.0382823 0.0273785 @ -0.000000520 -0.000003284 -0.000001226 0.000000240 -0.000002737 -0.000006295 -0.000002971 0.000013390 -0.000011744 -0.000004130 -0.000022491 -0.000000927 -0.000000325 0.000007356 0.000002489 -0.000003035 0.000004365 0.000010728 0.000002188 -0.000000642 0.000010701 0.000012187 -0.000005589 0.000003074 0.000010987 0.000012568 -0.000014978 -0.000009640 0.000009445 0.000001341 -0.000005692 -0.000016414 -0.000011370 -0.000010464 0.000004696 0.000003571 0.000000502 -0.000010200 0.000006940 0.000008295 0.000003096 0.000008430 0.000003514 -0.000000906 0.000002114 -0.000009764 -0.000005182 0.000000821 0.000002131 0.000002093 0.000011901 0.000005596 -0.000005802 -0.000000579 0.000002375 0.000008105 -0.000006421 -0.000002915 0.000014637 -0.000005354 -0.000007290 0.000000574 0.000003507 0.000002828 -0.000012594 -0.000006644 -0.000001192 0.000002371 -0.000007894 -0.000002947 -0.000006506 0.000002298 0.000011158 -0.000001102 0.000003451 -0.000007455 0.000006367 0.000004942 0.000000886 -0.000000826 -0.000002658 -0.000002287 -0.000004187 -0.000003774 -0.000001032 0.000000761 0.000006807 0.000005386 -0.000000837 -0.000000711 0.000000506 0.000003897 -0.000000913 -0.000001168 0.000002775 0.000000801 0.000002807 -0.000001906 -0.000001958 -0.000000274 0.000001806 -0.000001784 -0.000000656 -0.000000795 -0.000001990 0.000002386 -0.000003156 -0.000003043 -0.000000300 0.000004063 0.000001867 0.000001287 0.000001055 0.000003745 -0.000002186 -0.000001182 -0.000003725 -0.000002907 0.000001604 0.000001437 0.000005594 -0.000003375 0.000001773 -0.000001095 0.000002016 0.000000342 -0.000000830 0.000005867 0.000000459 0.000001575 -0.000001316 0.000004082 -0.000001354 -0.000001877 -0.000003634 396.2462999999997 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000297506 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C24H19BrSi)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 396.2462999999997 0 1 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26260.inp" -scrdir="/scratch/" chk=000297506-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 000297506 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 79 28 12 12 12 12 12 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 1 78.9183361 27.9769284 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 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 1.0078250 3 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000048 0.088636 0.025790 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.178569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2198.0557862141 307 707 307 92 92 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 0 396.2462999999997 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.720227 0.000000 4.804374 1.916511 0.000000 7.594860 1.913504 3.126536 0.000000 7.546954 1.913313 3.131539 3.110962 0.000000 7.555000 1.912945 3.101898 3.142889 3.139705 0.000000 4.248732 2.921772 1.420594 3.392466 4.030041 4.338304 0.000000 4.247865 2.911454 1.422319 4.434754 3.845978 3.449060 2.434349 0.000000 7.921434 2.905391 3.832223 1.423616 3.454856 4.448360 3.703524 5.229043 0.000000 8.924487 2.904215 4.439815 3.465374 1.423691 3.845027 5.223839 5.241001 3.578675 0.000000 7.323344 2.905293 3.457948 3.829278 4.449106 1.423762 4.560692 3.578319 5.225937 5.238110 0.000000 8.275081 2.920008 4.027015 1.421599 4.348996 3.416578 4.261330 5.216727 2.440133 4.575258 3.700026 0.000000 7.107879 2.920990 3.398193 4.339680 1.421435 4.045858 4.260625 3.724840 4.550762 2.439879 5.245727 5.627447 0.000000 8.752806 2.919521 4.326207 4.070317 3.405942 1.421579 5.616238 4.533943 5.258646 3.728834 2.440084 4.324176 4.271769 0.000000 2.926846 4.250061 2.474796 4.783514 5.238683 5.489796 1.414581 2.825606 5.010841 6.499794 5.515277 5.550459 5.192692 6.778933 0.000000 2.926801 4.242969 2.476308 5.579057 5.096670 4.810715 2.826989 1.414113 6.235084 6.513358 4.726979 6.321367 4.757866 5.903778 2.459623 0.000000 8.840047 4.233435 5.078435 2.470108 4.818145 5.592099 4.732410 6.494759 1.413462 4.731931 6.225317 2.823035 5.923637 6.373040 5.917769 7.416966 0.000000 9.775198 4.232697 5.580173 4.824952 2.470317 5.096246 6.324638 6.244520 4.724049 1.413472 6.512715 5.947571 2.822968 4.761873 7.502475 7.433844 5.768011 0.000000 8.329391 4.233419 4.813967 5.087681 5.590491 2.470489 5.930221 4.716106 6.504276 6.243253 1.413353 4.748259 6.348123 2.823460 6.792929 5.752341 7.424267 7.435914 0.000000 9.159857 4.243448 5.227722 2.468406 5.495854 4.810262 5.182053 6.485355 2.821546 5.525226 5.010673 1.413995 6.787545 5.624803 6.382822 7.490496 2.445233 6.807831 5.943000 0.000000 8.146307 4.244220 4.791135 5.487718 2.468445 5.250426 5.553369 5.037151 5.497904 2.821345 6.519631 6.791959 1.414081 5.199835 6.400314 5.952623 6.781124 2.445124 7.525400 7.868849 0.000000 9.612263 4.243029 5.471993 5.272310 4.800035 2.468275 6.777201 5.477316 6.531246 5.041545 2.821003 5.250804 5.568157 1.414120 7.855459 6.753856 7.549650 5.959197 2.445139 6.471112 6.412984 0.000000 1.967639 4.752699 2.836736 5.699207 5.662602 5.662076 2.429883 2.429039 6.122520 7.037008 5.565959 6.441478 5.383202 6.878722 1.409111 1.409513 7.150188 7.974485 6.698561 7.426485 6.557745 7.825167 0.000000 9.420622 4.768977 5.669762 2.856153 5.692441 5.743526 5.384091 7.041432 2.449492 5.595536 6.138790 2.450423 6.916300 6.531485 6.546527 7.979083 1.414444 6.734665 7.187501 1.414036 7.868114 7.527291 7.745159 0.000000 9.431599 4.769039 5.727121 5.691006 2.856336 5.692094 6.467274 6.162672 5.575144 2.449432 7.070669 6.930915 2.450454 5.410194 7.462921 7.197204 6.718147 1.414426 8.010224 7.881548 1.413968 6.587370 7.770217 7.793097 0.000000 9.426369 4.768839 5.676418 5.699941 5.737257 2.856358 6.913686 5.558393 7.072841 6.164348 2.449186 5.432849 6.487703 2.450777 7.865569 6.692702 8.017919 7.202265 1.414448 6.613081 7.482684 1.413983 7.750887 7.822114 7.804061 0.000000 5.089899 3.048432 2.185621 2.880746 4.120333 4.646399 1.096478 3.435305 2.891483 5.097461 4.958617 3.751414 4.575628 5.896722 2.163317 3.923238 3.758329 6.221840 6.353893 4.455726 5.800359 7.111868 3.416590 4.459754 6.526610 7.309800 0.000000 5.089371 3.030533 2.187904 4.783969 3.793452 3.032409 3.435740 1.097126 5.721348 5.129464 3.205361 5.500794 3.646263 3.887785 3.922474 2.162842 7.036531 6.076297 4.151513 6.858454 4.886967 4.698343 3.416264 7.530886 5.977645 4.814785 4.354282 0.000000 7.693973 3.018267 3.773561 2.187105 3.028244 4.784693 3.617390 5.113204 1.097759 3.191331 5.712012 3.439503 3.900767 5.520463 4.854665 6.063062 2.171398 4.147723 7.035361 3.919103 4.715346 6.880921 5.933436 3.438281 4.824502 7.543791 2.886012 5.629598 0.000000 9.448568 3.016254 4.781355 3.050969 2.187135 3.778587 5.503081 5.722215 3.210614 1.097708 5.108324 3.937451 3.439250 3.642355 6.865705 7.044069 4.178109 2.171259 6.056877 4.759742 3.918872 4.882025 7.516300 4.866296 3.438127 5.964901 5.229070 5.634260 3.122561 0.000000 6.539794 3.018848 3.050167 3.744866 4.790544 2.187626 3.923696 3.223337 5.085780 5.717828 1.097847 3.572682 5.526733 3.439769 4.751974 4.186856 6.019912 7.041895 2.170755 4.807689 6.887896 3.918655 4.845574 5.906541 7.550832 3.437739 4.347453 3.151955 5.605765 5.609981 0.000000 8.329679 3.043623 4.118600 2.184334 4.650868 2.901929 4.582173 5.089902 3.438834 4.969971 2.885575 1.096758 5.897398 3.809741 5.806250 6.219183 3.919634 6.365852 3.774281 2.171569 7.115299 4.522115 6.506348 3.438313 7.317913 4.508839 4.301704 5.222443 4.353823 4.363214 2.836021 0.000000 6.109730 3.046646 2.882175 4.637421 2.184925 4.136307 3.742325 2.914649 4.943075 3.439133 5.122940 5.889312 1.096807 4.584007 4.460028 3.784497 6.336258 3.919616 6.248566 7.100852 2.170895 5.813325 4.456617 7.294185 3.437868 6.547871 4.285250 2.918912 4.330124 4.354341 5.258415 6.086341 0.000000 9.154610 3.043273 4.623071 4.172854 2.886387 2.184474 5.879914 4.923281 5.144692 2.922612 3.438967 4.656740 3.743791 1.096816 7.093617 6.314704 6.288432 3.789981 3.920126 5.894618 4.456180 2.171824 7.256296 6.613866 4.476949 3.438683 6.089032 4.311345 5.251766 2.927812 4.354407 4.366743 4.281677 0.000000 3.029770 5.105663 3.464443 5.330648 6.054473 6.440513 2.184330 3.919508 5.342632 7.231205 6.442195 6.039330 6.029556 7.750594 1.093912 3.450074 6.045188 8.204806 7.723461 6.670917 7.165154 8.846400 2.180713 6.673543 8.179239 8.838402 2.492847 5.016328 5.184743 7.551489 5.617939 6.403161 5.350060 8.044488 0.000000 3.029921 5.095045 3.466239 6.557735 5.835739 5.394417 3.920863 2.184315 7.273728 7.252491 5.216594 7.257385 5.356743 6.358188 3.450134 1.093882 8.480695 8.093175 6.045568 8.467377 6.445737 7.055159 2.181285 9.020050 7.745999 6.920865 5.017073 2.492468 7.087112 7.836574 4.756242 7.056071 4.331711 6.799097 4.352946 0.000000 9.284288 5.082314 5.811955 3.459166 5.395996 6.567915 5.322384 7.228878 2.177654 5.213559 7.263546 3.919090 6.374750 7.305013 6.399249 8.070090 1.096077 6.054451 8.487513 3.440218 7.079934 8.523979 7.691018 2.181050 6.942377 9.057581 4.294057 7.825586 2.494173 4.737977 7.045655 5.015674 6.818766 7.120627 6.393662 9.146694 0.000000 10.830113 5.081064 6.557489 5.407224 3.459287 5.828065 7.261099 7.281361 5.212060 2.177587 7.242674 6.405374 3.919018 5.354984 8.480015 8.497017 6.063677 1.096071 8.085566 7.116877 3.440186 6.445848 9.015844 6.970173 2.181144 7.742592 7.059758 7.097773 4.712891 2.493877 7.824783 6.853874 5.015657 4.334557 9.141470 9.169050 6.269839 0.000000 8.410075 5.082187 5.397693 5.811094 6.568003 3.459445 6.386742 5.207553 7.228552 7.279004 2.177545 5.321876 7.286753 3.919489 7.100143 6.050285 8.063158 8.498562 1.096051 6.406011 8.506259 3.440222 6.936060 7.709309 9.053306 2.181208 6.838629 4.721426 7.818370 7.075496 2.493159 4.293151 7.090098 5.016143 7.979494 6.264187 9.140267 9.160070 0.000000 9.820482 5.097394 6.043069 3.457164 6.445931 5.355086 6.021555 7.214182 3.917605 6.453948 5.337742 2.177767 7.756926 6.115643 7.150364 8.190322 3.440072 7.740364 6.068653 1.096083 8.858204 6.765258 8.143679 2.180343 8.854690 6.744624 5.350591 7.539529 5.015137 5.629771 5.128598 2.494419 8.048030 6.494111 7.418435 9.125084 4.348545 7.999928 6.395861 0.000000 8.085610 5.098536 5.333921 6.433967 3.457161 6.067300 6.035923 5.366512 6.421256 3.917395 7.254498 7.756558 2.177864 6.036952 6.682837 6.077914 7.705604 3.439943 8.232371 8.851406 1.096074 7.179622 6.683791 8.832831 2.180232 8.202855 6.389712 5.215062 5.581732 5.014897 7.577764 8.059223 2.493346 5.344762 7.426113 6.440581 7.953602 4.348518 9.173656 9.848951 0.000000 10.567405 5.097008 6.417048 6.097447 5.342166 3.457023 7.742091 6.397054 7.272419 5.373457 3.917074 6.104632 6.047658 2.177772 8.837461 7.673685 8.268380 6.087264 3.439922 7.259875 6.692423 1.096095 8.787213 8.266641 6.710568 2.180166 8.057833 5.558856 7.570742 5.216765 5.014703 5.428696 6.398372 2.494539 9.837362 7.922441 9.201212 6.445152 4.348514 7.537587 7.436938 0.000000 10.247717 5.865014 6.713233 3.952263 6.742185 6.796069 6.327322 8.086937 3.443584 6.561005 7.130884 3.444443 7.956051 7.549882 7.407024 8.971774 2.181811 7.626052 8.116638 2.181588 8.856684 8.488901 8.653622 1.096111 8.714405 8.747758 5.354976 8.604124 4.342498 5.790065 6.872101 4.342535 8.348977 7.627220 7.420629 10.021035 2.514924 7.767548 8.579676 2.514212 9.818743 9.198786 0.000000 10.273882 5.865090 6.778793 6.740408 3.952446 6.737118 7.481160 7.155845 6.538874 3.443577 8.119265 7.971621 3.444464 6.355547 8.417704 8.126265 7.607288 2.181853 9.007561 8.871159 2.181498 7.453204 8.692701 8.713864 1.096111 8.717246 7.533341 6.946590 5.745823 4.342394 8.626928 8.374799 4.341863 5.373927 9.100747 8.618835 7.735742 2.515170 10.060050 9.842866 2.514030 7.463917 9.589890 0.000000 10.265340 5.864902 6.724959 6.745744 6.789166 3.952464 7.953128 6.520262 8.122056 7.158015 3.443351 6.380098 7.502285 3.444727 8.852951 7.577972 9.016678 8.132534 2.181850 7.482181 8.439094 2.181543 8.669233 8.738076 8.727143 1.096107 8.365947 5.733649 8.619650 6.934521 4.341913 5.407559 7.555433 4.342797 9.823952 7.709411 10.065422 8.616562 2.515242 7.502813 9.126784 2.513958 9.618539 9.594411 0.000000 C24H19BrSi 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 0 396.2462999999997 AuxInfo=1/0/N:24,25,26,17,20,18,21,19,22,9,12,10,13,11,14,15,16,7,8,23,4,5,6,3,1,2/E:(1,2,3)(4,5,6,7,8,9)(10,11,12,13,14,15)(16,17)(18,19)(21,22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3/rA:45BrSiC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s3;s4;s5;s6;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15s16;s17s20;s18s21;s19s22;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1783906 0.0894680 0.0889764 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= 19503 NPrTT= 98048 LenC2= 17262 LenP2D= 52999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 307 RedAO= T EigKep= 8.41D-04 NBF= 307 NBsUse= 307 1.00D-06 EigRej= -1.00D+00 NBFU= 307 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 297 297 297 297 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1227.00928282173 -1227.14301360409 -0.133730782357 -1227.37908481553 -0.236071211444 -1227.36942239151 0.009662424022 -1227.39277032677 -0.023347935255 -1227.39520788548 -0.002437558719 -1227.39525059690 -0.000042711419 -1227.39527141113 -0.000020814223 -1227.39527196779 -0.000000556665 -1227.39527203496 -0.000000067170 -1227.39527204856 -0.000000013602 -1227.39527205047 -0.000000001910 -1227.39527205049 -0.000000000019 -1227.39527205045 0.000000000038 -1227.39527205 14 1.212490920057e+03 -7.256314635207e+03 2.618372656886e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 305575 IEndB= 305575 NGot= 402653184 MDV= 402458806 LenX= 402458806 LenY= 402364116 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. 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= 402652423 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= 790000000 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. 137 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 5.70D+02 7.95D+00. AX will form 137 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.20D+02 2.02D+00. 135 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 8.56D-01 1.77D-01. 135 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 6.11D-04 3.76D-03. 110 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.18D-07 5.19D-05. 15 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.55D-11 3.89D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 4.59D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 670 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.108 -3.754 278.488 0.743 -0.182 272.126 571.061 -14.195 518.045 2.284 -0.611 496.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11207.800S 2018-04-18T14:14:54.000+02:00 -65.45124 -9.96602 -9.92250 -9.92197 -9.91956 -9.91837 -9.91136 -9.91136 -9.91124 -9.90992 -9.90982 -9.90968 -9.90962 -9.90945 -9.90932 -9.90921 -9.90918 -9.90913 -9.90851 -9.90830 -9.90830 -9.90818 -9.90251 -9.90245 -9.90243 -5.07267 -3.48312 -3.48296 -3.48284 -0.79919 -0.77664 -0.77368 -0.77352 -0.74664 -0.68949 -0.68580 -0.67707 -0.67579 -0.67566 -0.67107 -0.67054 -0.66564 -0.56078 -0.56046 -0.54785 -0.54446 -0.54375 -0.53743 -0.53635 -0.53587 -0.49056 -0.46336 -0.46281 -0.46134 -0.42846 -0.41918 -0.41130 -0.40499 -0.40364 -0.40083 -0.39960 -0.39887 -0.39364 -0.38762 -0.37524 -0.37472 -0.37426 -0.35715 -0.35463 -0.35377 -0.34421 -0.32772 -0.32650 -0.32559 -0.32055 -0.31617 -0.30263 -0.30193 -0.30118 -0.28191 -0.27493 -0.26935 -0.26493 -0.25422 -0.24012 -0.23348 -0.23151 -0.22927 -0.22804 -0.22637 -0.22485 -0.21913 -0.06088 -0.05545 -0.05103 -0.05002 -0.04686 -0.04536 -0.04252 -0.03888 -0.03773 0.04473 0.04802 0.05333 0.06475 0.06677 0.06730 0.06869 0.08661 0.09117 0.09710 0.09921 0.11709 0.11894 0.11937 0.12140 0.12957 0.13001 0.13277 0.13730 0.13836 0.13934 0.14121 0.15331 0.15585 0.15800 0.16087 0.16277 0.16880 0.17343 0.18625 0.18818 0.20427 0.20880 0.21590 0.21842 0.21939 0.23239 0.23600 0.24277 0.24862 0.25018 0.25551 0.26000 0.26282 0.26606 0.27168 0.27890 0.28385 0.28757 0.28929 0.29489 0.29842 0.30753 0.31335 0.31394 0.32208 0.32830 0.34154 0.34623 0.34743 0.35060 0.35272 0.35778 0.36009 0.36336 0.36459 0.36794 0.36976 0.37286 0.37433 0.37989 0.38276 0.38765 0.39447 0.39566 0.40009 0.40404 0.40792 0.41021 0.41243 0.41453 0.41896 0.42033 0.42145 0.43014 0.43323 0.43958 0.44122 0.44294 0.44592 0.45408 0.45815 0.46124 0.46480 0.47215 0.47968 0.48664 0.49104 0.50248 0.51972 0.53111 0.53457 0.53665 0.53836 0.54499 0.55472 0.56993 0.57573 0.58323 0.60583 0.61092 0.61368 0.61666 0.61763 0.62594 0.62999 0.63803 0.64166 0.65860 0.66508 0.66781 0.67940 0.70088 0.71455 0.71871 0.72232 0.72817 0.74241 0.75342 0.76350 0.77996 0.81800 0.82422 0.86099 0.88220 0.88620 0.90124 0.90648 0.92019 0.92386 0.93282 0.93489 0.94585 0.94979 0.96030 0.97734 0.98682 1.00971 1.01291 1.02286 1.02913 1.04000 1.04383 1.05577 1.06623 1.07259 1.10163 1.13069 1.13577 1.14167 1.18811 1.18858 1.19322 1.21402 1.24843 1.27624 1.28978 1.29428 1.35003 1.36657 1.37684 1.38862 1.46985 1.49775 1.50359 1.50556 5.17474 5.18181 5.22479 5.74711 7.48222 22.32119 22.34499 22.35399 22.37421 22.53795 22.54229 22.54718 22.55293 22.55880 22.56307 22.56720 22.57566 22.64610 22.65534 22.65636 22.66071 22.67706 22.68237 22.68410 22.69255 22.77650 22.78038 22.78078 22.78227 143.14019 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 Br Si C C C C C 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 H 0.002988 1.390453 -0.176063 -0.177812 -0.178986 -0.176288 -0.292020 -0.315190 -0.326726 -0.325594 -0.327115 -0.307228 -0.304574 -0.308854 -0.197355 -0.203684 -0.249001 -0.248514 -0.249231 -0.236997 -0.236589 -0.236151 -0.207614 -0.232090 -0.232459 -0.232496 0.257415 0.257331 0.251223 0.249714 0.249396 0.251287 0.247464 0.251144 0.251299 0.253085 0.230329 0.230078 0.230594 0.228199 0.228568 0.228136 0.229949 0.229960 0.230019 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 Br Si C C C C C C C C C C C C C C C C C C C C C C C C 0.002988 1.390453 -0.176063 -0.177812 -0.178986 -0.176288 -0.034605 -0.057859 -0.075503 -0.075880 -0.077719 -0.055941 -0.057110 -0.057710 0.053944 0.049402 -0.018672 -0.018436 -0.018637 -0.008797 -0.008021 -0.008015 -0.207614 -0.002141 -0.002500 -0.002477 0.00000 1.00749166e+00 1.34409732e-02 -6.53577603e-03 3.31107890e+02 -3.75372521e+00 2.78488156e+02 7.43193023e-01 -1.82052528e-01 2.72126406e+02 -6.7740 -5.0467 0.0008 0.0009 0.0010 6.9262 21.0642 25.9588 29.3190 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 20.9497 25.8763 29.2523 29.8890 38.0058 44.1286 49.5895 54.9094 56.7921 101.8677 139.9069 163.3663 172.3678 189.8467 201.5397 224.1948 230.4356 247.4706 280.6993 288.3433 332.9200 392.4646 392.7371 395.2134 399.3453 433.5927 444.0735 457.7625 476.1745 517.1753 520.5991 532.8193 615.3331 615.8729 616.5906 621.9726 666.0976 694.0931 695.6562 706.5925 707.4595 708.9144 709.7444 716.2401 748.7447 751.3539 753.9940 822.9992 840.6573 863.4913 864.3062 869.0277 928.9035 930.5141 933.5595 961.8250 977.7427 983.2734 984.4188 987.2153 987.6720 988.1047 988.3884 993.0804 1000.4051 1000.8202 1001.4922 1022.4351 1023.4420 1023.5994 1054.5130 1074.6604 1074.9984 1077.9875 1093.5442 1099.1705 1100.3541 1101.4298 1105.7616 1173.6782 1173.7839 1173.8904 1195.6517 1196.7321 1197.8127 1200.3967 1296.2163 1309.0562 1310.0659 1314.1585 1338.2322 1363.9757 1364.5620 1365.8979 1374.0167 1418.2959 1418.8954 1420.9230 1460.5835 1470.3919 1470.8678 1471.5887 1560.7580 1571.8260 1576.1844 1576.3775 1577.8199 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1.0871 1.0868 1.0861 1.0861 1.0861 1.0895 1.0896 1.0908 1.0910 1.0911 1.0957 1.0958 1.0958 1.1014 1.1015 1.1015 1.0947 1.0959 0.0016 0.0017 0.0023 0.0023 0.0039 0.0060 0.0079 0.0095 0.0078 0.0425 0.0735 0.0982 0.1090 0.1043 0.1329 0.1582 0.1579 0.1836 0.2943 0.2301 0.5270 0.2520 0.2526 0.2586 0.2686 0.5596 0.5619 0.5803 0.5245 0.8580 0.7595 1.1181 1.4397 1.4449 1.4485 1.6208 1.7218 1.8034 1.8803 1.0052 0.5356 0.7304 0.6006 1.2209 0.5397 0.5870 0.6079 0.5637 0.5190 0.5472 0.5483 0.5527 0.6885 0.6893 0.6894 0.7142 0.7805 0.8112 0.8266 1.6716 2.8817 2.5311 1.2121 3.2507 0.7735 0.7737 0.7748 1.9708 1.8410 1.8482 2.7357 1.1642 1.1748 1.1678 1.7144 1.8496 1.8911 1.9381 1.1295 0.8574 0.8578 0.8578 0.9514 0.9515 0.9540 0.9591 1.2505 1.4781 1.4651 1.4610 4.3644 5.0266 5.3317 5.4818 3.8516 2.5269 2.5283 2.5440 2.6446 2.5770 2.5778 2.5695 10.1988 8.5767 8.0032 8.0749 8.1683 8.7052 8.6833 8.7087 6.1962 6.2009 6.2028 6.2237 6.2251 6.2273 6.2591 6.2880 6.2967 6.3004 6.3029 6.3735 6.3755 6.3766 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