Gaussian 09 GINC-KIMIK2035 CBGUSER 000054940 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 348.08679999999976 0 1 AuxInfo=1/0/N:13,22,21,12,9,8,20,19,10,11,7,18,17,15,16,14,1,6,5,2,4,3/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:45BrO1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s12;s2s6;s14;s3s15;s4s15;s1s16;s17;s18s19;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s13;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19789.inp" -scrdir="/scratch/" chk=000054940.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000054940 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 16 16 16 14 14 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 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 18 19 19 20 21 21 21 22 22 22 18 14 16 21 17 22 7 10 12 11 14 34 8 11 23 9 24 25 10 26 27 28 29 30 31 13 32 33 35 36 37 15 16 17 18 19 20 20 38 39 40 41 42 43 44 45 1.8959 1.2281 1.3653 1.4249 1.3631 1.426 1.4696 1.4649 1.4579 1.4326 1.3927 1.0162 1.5301 1.5234 1.0999 1.5247 1.0957 1.0968 1.5197 1.0964 1.0946 1.0945 1.0978 1.0961 1.0952 1.5147 1.0957 1.0974 1.0955 1.0954 1.0945 1.4857 1.3817 1.3818 1.3948 1.3947 1.3949 1.395 1.0867 1.087 1.0936 1.0933 1.0951 1.0938 1.0934 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A79 A80 A81 A82 A83 16 17 7 7 10 11 11 14 5 5 5 8 8 11 7 7 7 9 9 24 8 8 8 10 10 26 5 5 5 9 9 28 6 6 6 7 7 30 5 5 5 13 13 32 12 12 12 35 35 36 2 2 6 14 14 16 3 3 15 4 4 15 1 1 16 17 17 20 18 18 19 3 3 3 40 40 41 4 4 4 43 43 44 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 10 12 12 14 34 34 8 11 23 11 23 23 9 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 7 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 6 15 15 16 17 17 15 18 18 15 19 19 16 20 20 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 116.9162 116.9986 104.9324 113.3347 111.4987 122.8424 118.1584 118.9956 102.667 113.4074 110.4916 111.7783 108.2502 109.9531 105.3053 111.2225 112.3496 111.0845 109.2339 107.6667 105.1991 109.7054 111.7662 110.776 111.57 107.8391 103.3506 112.9235 111.8467 110.2143 109.5758 108.8093 111.1633 107.1746 108.6875 111.1478 110.942 107.5681 111.4883 109.5142 111.639 107.6956 109.2559 107.073 109.7263 111.5403 112.4044 107.4201 106.9035 108.6198 124.4648 119.2486 116.2767 119.1999 118.8851 121.915 120.4781 120.479 119.0429 121.9373 119.0165 119.0461 121.3105 118.6899 119.9996 119.9974 120.4235 119.5791 119.999 121.0366 118.9644 108.1758 109.8889 112.1102 108.3512 108.5508 109.6705 111.3544 108.2231 110.1512 108.591 109.8687 108.5805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 16 16 16 22 22 17 17 17 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 14 14 14 34 34 34 11 11 34 34 5 5 5 11 11 11 23 23 23 5 5 5 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 5 32 32 32 33 33 33 2 2 6 6 14 14 17 17 14 14 16 16 3 3 15 15 4 4 15 15 1 1 16 16 17 17 38 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 21 21 21 17 17 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 15 18 40 41 42 15 19 43 44 45 8 11 23 8 11 23 9 28 29 9 28 29 13 32 33 13 32 33 7 30 31 7 30 31 2 15 2 15 9 24 25 9 24 25 9 24 25 6 30 31 6 30 31 6 30 31 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 35 36 37 35 36 37 35 36 37 16 17 16 17 3 18 3 18 4 19 4 19 1 20 1 20 20 38 20 38 19 39 19 39 18 39 18 39 89.997 -90.0053 154.3757 -87.514 34.7181 -90.0069 90.0022 54.9773 174.2592 -67.1761 -41.8745 -162.6494 73.3811 -163.753 75.4721 -48.4974 41.9959 161.0703 -75.7889 165.0645 -75.8611 47.2797 176.5282 -64.3879 54.0166 58.3942 177.4782 -64.1174 90.0039 -148.3566 -32.3772 -89.3028 32.3367 148.3161 -0.0095 -178.8496 179.2917 0.4515 25.0849 145.5079 -93.7179 146.9734 -92.6036 28.1707 -91.7821 28.6409 149.4151 175.3265 56.0345 -63.6066 59.8418 -59.4501 -179.0912 -60.4113 -179.7032 60.6556 -0.2471 -119.4392 120.9972 -120.7608 120.047 0.4834 120.6187 1.4266 -118.137 -24.8378 -145.7672 94.5236 93.6373 -27.2921 -147.0013 -146.2102 92.8604 -26.8488 171.1612 52.2499 -70.0271 51.0005 -67.9107 169.8122 -64.9688 176.1199 53.8429 -88.9155 91.0872 89.9885 -90.0088 -0.0056 179.9967 179.9915 -0.0062 0.0078 179.9987 -179.9894 0.0015 0.0068 -179.9902 -179.9955 0.0075 179.993 0.0433 0.0019 -179.9479 179.9987 -0.0077 -0.0042 179.9895 -0.0005 -179.9943 179.9497 -0.0441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 250 270 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= 15753 NPrTT= 78726 LenC2= 13756 LenP2D= 42760. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 3.69D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00214 0.00308 0.00472 0.00493 0.00591 0.00683 0.00792 0.01043 0.01242 0.01706 0.01801 0.01993 0.02049 0.02155 0.02159 0.02168 0.02190 0.02308 0.02378 0.02459 0.02671 0.02737 0.03353 0.03642 0.04274 0.04332 0.04500 0.04800 0.04909 0.05220 0.05310 0.05573 0.05647 0.05651 0.05761 0.05829 0.06225 0.06276 0.06705 0.06846 0.07170 0.08201 0.09356 0.09523 0.09790 0.10121 0.10268 0.10524 0.10772 0.10836 0.12899 0.13049 0.14139 0.14595 0.15732 0.15905 0.15975 0.15999 0.16008 0.16026 0.16052 0.16077 0.16110 0.16258 0.16404 0.17029 0.18269 0.18588 0.20534 0.21029 0.21250 0.22100 0.22459 0.22510 0.23880 0.24676 0.24989 0.25216 0.25420 0.26241 0.27660 0.28601 0.28793 0.29760 0.30331 0.31027 0.31199 0.33833 0.33849 0.33934 0.34035 0.34110 0.34135 0.34152 0.34173 0.34192 0.34207 0.34216 0.34276 0.34295 0.34302 0.34332 0.34359 0.34383 0.34404 0.34439 0.34678 0.34979 0.35144 0.35192 0.35348 0.36288 0.36902 0.38940 0.40815 0.41274 0.42227 0.44285 0.45473 0.45651 0.46687 0.47452 0.48877 0.49743 0.51734 0.55045 0.55984 0.91858 RFO step: Lambda=-8.08365295D-08. 1 2 3 0.00185635 0.00000141 0.00000000 0.00000395 0.00000384 0.00000384 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 3.69925 2.40889 2.67311 2.80057 2.65423 2.80002 2.82354 2.80272 2.79247 2.78183 2.60377 1.93443 2.94680 2.93918 2.10519 2.93350 2.09039 2.08904 2.91352 2.08841 2.08537 2.08732 2.11851 2.08725 2.08437 2.90950 2.09032 2.11994 2.08894 2.08699 2.08845 2.86924 2.69598 2.69580 2.67451 2.67236 2.66190 2.66301 2.06771 2.06657 2.07878 2.09102 2.08775 2.08420 2.07950 2.09436 2.00432 2.03124 1.90595 2.00880 2.03430 2.12091 2.09362 2.05308 1.83509 1.90201 1.94201 1.99017 1.92689 1.86882 1.82356 1.92160 1.96155 1.91394 1.96866 1.87466 1.78521 1.93336 1.97107 1.91377 1.96840 1.89069 1.79600 1.93949 1.95750 1.96671 1.92434 1.88065 1.98039 1.90261 1.88253 1.90993 1.89590 1.89040 1.96629 1.88169 1.93809 1.90719 1.90823 1.85887 1.92644 1.92325 1.94904 1.89596 1.87940 1.88822 2.13686 2.11949 2.02674 2.12886 2.08841 2.06565 2.08986 2.09240 2.09914 2.10893 2.06495 2.10397 2.09104 2.08225 2.10964 2.10561 2.07184 2.10502 2.08139 2.09627 2.10532 1.84080 1.92685 1.92571 1.92389 1.92075 1.92434 1.90424 1.83484 1.93073 1.93068 1.94170 1.91885 1.59756 -1.60793 3.10840 -1.09678 1.03471 -1.70590 1.54592 1.17877 -3.03329 -0.96271 -0.20171 -2.34192 1.88450 -2.52833 1.61464 -0.44212 0.56829 2.67736 -1.49952 2.88164 -1.29247 0.81383 -2.87757 -0.77175 1.25839 1.14017 -3.03721 -1.00706 1.48534 -2.66469 -0.61571 -1.46300 0.67015 2.71913 0.01712 -3.13906 2.96977 -0.18640 -0.24406 1.80985 -2.38433 1.83825 -2.39103 -0.30202 -2.34032 -0.28640 1.80261 -2.94632 1.20778 -0.85286 1.29284 -0.83624 -2.89688 -0.84392 -2.97301 1.24954 0.57655 -1.46180 2.69705 -1.48262 2.76221 0.63788 2.71216 0.67381 -1.45052 -0.69670 -2.78704 1.39419 1.35569 -0.73465 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0.00004 -0.00001 -0.00014 0.00000 0.00001 0.00010 -0.00004 -0.00013 0.00000 0.00003 0.00008 0.00007 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00006 0.00001 -0.00007 -0.00007 0.00000 0.00006 -0.00011 0.00017 -0.00006 -0.00017 0.00019 -0.00001 -0.00010 0.00007 0.00003 -0.00003 -0.00002 0.00005 0.00000 -0.00005 0.00005 -0.00006 0.00005 0.00006 0.00011 0.00000 -0.00015 -0.00007 0.00004 0.00004 0.00005 -0.00004 0.00000 0.00004 0.00015 0.00078 0.00091 0.00079 -0.00061 -0.00078 0.00065 0.00069 0.00072 0.00005 0.00003 0.00002 0.00012 0.00009 0.00008 -0.00006 -0.00007 -0.00008 -0.00015 -0.00015 -0.00017 0.00057 0.00049 0.00049 0.00064 0.00056 0.00056 -0.00033 -0.00031 -0.00027 -0.00012 -0.00010 -0.00006 0.00055 0.00069 0.00034 0.00048 0.00001 0.00010 0.00012 -0.00020 -0.00010 -0.00009 0.00008 0.00017 0.00019 0.00061 0.00059 0.00047 0.00073 0.00071 0.00058 0.00053 0.00051 0.00038 -0.00004 -0.00005 -0.00014 -0.00001 -0.00002 -0.00010 -0.00011 -0.00012 -0.00020 0.00007 0.00001 0.00008 0.00007 0.00001 0.00008 0.00011 0.00006 0.00013 0.00035 0.00031 0.00036 0.00053 0.00049 0.00054 0.00038 0.00034 0.00039 0.00041 0.00014 0.00027 0.00001 -0.00009 -0.00021 0.00017 0.00005 -0.00002 0.00016 -0.00028 -0.00010 0.00007 -0.00008 0.00017 0.00003 0.00022 0.00020 0.00007 0.00005 -0.00021 -0.00019 -0.00006 -0.00005 0.00002 0.00001 0.00003 0.00002 0.00006 0.00008 0.00007 0.00011 -0.00007 -0.00001 0.00013 0.00008 0.00014 0.00003 -0.00006 -0.00005 0.00018 -0.00002 0.00003 0.00010 -0.00005 0.00000 -0.00009 -0.00002 -0.00002 -0.00002 0.00005 0.00002 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00012 0.00000 0.00002 0.00001 0.00003 0.00004 0.00001 0.00000 -0.00002 0.00003 0.00005 0.00003 0.00000 0.00001 -0.00041 0.00003 -0.00020 -0.00019 -0.00024 0.00008 -0.00019 0.00016 0.00000 -0.00011 -0.00005 -0.00009 -0.00006 0.00030 0.00020 0.00000 -0.00027 0.00022 -0.00021 0.00006 0.00012 -0.00010 -0.00001 -0.00008 -0.00007 0.00012 0.00006 -0.00002 -0.00012 0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00012 -0.00018 0.00022 0.00006 -0.00003 -0.00011 -0.00006 0.00007 0.00011 0.00002 0.00004 -0.00001 -0.00002 0.00004 0.00000 -0.00005 0.00009 0.00004 -0.00013 -0.00001 -0.00013 0.00013 -0.00010 0.00021 -0.00009 -0.00027 0.00032 -0.00003 -0.00007 0.00006 0.00002 -0.00006 0.00002 0.00004 0.00004 -0.00007 0.00003 -0.00004 0.00005 0.00004 0.00014 -0.00002 -0.00016 -0.00012 0.00004 0.00006 0.00010 -0.00007 -0.00001 -0.00047 -0.00019 0.00026 0.00043 0.00028 -0.00092 -0.00113 0.00103 0.00111 0.00116 -0.00161 -0.00144 -0.00170 -0.00090 -0.00074 -0.00100 0.00093 0.00101 0.00096 0.00023 0.00032 0.00027 0.00043 0.00042 0.00034 0.00117 0.00116 0.00108 0.00044 0.00023 0.00025 0.00019 -0.00003 -0.00001 0.00062 0.00071 0.00084 0.00093 0.00169 0.00206 0.00196 0.00150 0.00187 0.00177 0.00178 0.00215 0.00206 0.00019 0.00029 0.00019 0.00032 0.00042 0.00032 0.00024 0.00034 0.00024 -0.00115 -0.00108 -0.00116 -0.00137 -0.00130 -0.00138 -0.00147 -0.00140 -0.00148 0.00016 0.00012 0.00005 0.00008 0.00003 -0.00003 0.00013 0.00009 0.00002 0.00040 0.00033 0.00041 0.00052 0.00045 0.00053 0.00039 0.00032 0.00040 0.00114 0.00075 0.00105 0.00066 0.00009 -0.00021 0.00047 0.00018 -0.00005 0.00018 -0.00043 -0.00019 -0.00015 -0.00032 0.00014 -0.00003 0.00026 0.00023 0.00006 0.00004 -0.00027 -0.00022 -0.00010 -0.00005 0.00009 0.00004 0.00011 0.00006 3.69931 2.40897 2.67317 2.80068 2.65416 2.80001 2.82367 2.80280 2.79261 2.78186 2.60371 1.93437 2.94698 2.93916 2.10522 2.93360 2.09033 2.08904 2.91344 2.08839 2.08536 2.08730 2.11856 2.08728 2.08437 2.90953 2.09030 2.11994 2.08894 2.08699 2.08846 2.86921 2.69586 2.69580 2.67453 2.67237 2.66193 2.66304 2.06772 2.06657 2.07876 2.09105 2.08780 2.08423 2.07950 2.09437 2.00391 2.03127 1.90575 2.00861 2.03406 2.12098 2.09343 2.05323 1.83509 1.90189 1.94196 1.99008 1.92683 1.86912 1.82376 1.92161 1.96128 1.91416 1.96845 1.87472 1.78533 1.93326 1.97106 1.91369 1.96833 1.89081 1.79606 1.93947 1.95738 1.96676 1.92433 1.88069 1.98038 1.90265 1.88241 1.90975 1.89613 1.89046 1.96627 1.88157 1.93803 1.90726 1.90834 1.85890 1.92648 1.92324 1.94902 1.89600 1.87940 1.88817 2.13695 2.11953 2.02661 2.12885 2.08827 2.06578 2.08976 2.09261 2.09905 2.10866 2.06527 2.10394 2.09097 2.08231 2.10966 2.10555 2.07186 2.10506 2.08142 2.09620 2.10535 1.84076 1.92690 1.92575 1.92403 1.92073 1.92418 1.90412 1.83488 1.93079 1.93078 1.94163 1.91884 1.59708 -1.60812 3.10866 -1.09635 1.03500 -1.70682 1.54479 1.17980 -3.03218 -0.96155 -0.20332 -2.34336 1.88280 -2.52923 1.61391 -0.44312 0.56921 2.67837 -1.49856 2.88187 -1.29215 0.81410 -2.87714 -0.77134 1.25874 1.14133 -3.03605 -1.00598 1.48579 -2.66446 -0.61545 -1.46282 0.67012 2.71913 0.01774 -3.13835 2.97061 -0.18548 -0.24238 1.81191 -2.38236 1.83974 -2.38915 -0.30024 -2.33854 -0.28425 1.80466 -2.94613 1.20807 -0.85267 1.29317 -0.83582 -2.89656 -0.84369 -2.97267 1.24977 0.57539 -1.46289 2.69589 -1.48399 2.76091 0.63650 2.71069 0.67241 -1.45200 -0.69654 -2.78692 1.39424 1.35577 -0.73462 -2.83664 -2.81890 1.37390 -0.72812 3.07837 0.98422 -1.11474 0.98735 -1.10680 3.07743 -1.04102 -3.13517 1.04906 -2.36104 0.75475 0.79489 -2.37251 -0.13769 3.06775 3.02939 -0.04836 0.17958 -3.07447 -2.98689 0.04225 0.06473 -3.05274 -3.14081 0.02491 3.01954 -0.08170 -0.01234 -3.11359 -3.11167 0.00789 0.00591 3.12547 -0.01220 -3.13164 3.08827 -0.03117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.009874 0.001856 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.750654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 18 19 19 20 21 21 21 22 22 22 18 14 16 21 17 22 7 10 12 11 14 34 8 11 23 9 24 25 10 26 27 28 29 30 31 13 32 33 35 36 37 15 16 17 18 19 20 20 38 39 40 41 42 43 44 45 1.9576 1.2747 1.4145 1.482 1.4046 1.4817 1.4942 1.4831 1.4777 1.4721 1.3779 1.0237 1.5594 1.5553 1.114 1.5523 1.1062 1.1055 1.5418 1.1051 1.1035 1.1046 1.1211 1.1045 1.103 1.5396 1.1062 1.1218 1.1054 1.1044 1.1052 1.5183 1.4266 1.4266 1.4153 1.4142 1.4086 1.4092 1.0942 1.0936 1.1 1.1065 1.1048 1.1029 1.1004 1.1083 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A79 A80 A81 A82 A83 16 17 7 7 10 11 11 14 5 5 5 8 8 11 7 7 7 9 9 24 8 8 8 10 10 26 5 5 5 9 9 28 6 6 6 7 7 30 5 5 5 13 13 32 12 12 12 35 35 36 2 2 6 14 14 16 3 3 15 4 4 15 1 1 16 17 17 20 18 18 19 3 3 3 40 40 41 4 4 4 43 43 44 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 10 12 12 14 34 34 8 11 23 11 23 23 9 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 7 30 31 30 31 31 13 32 33 32 33 33 35 36 37 36 37 37 6 15 15 16 17 17 15 18 18 15 19 19 16 20 20 20 38 38 19 39 39 40 41 42 41 42 42 43 44 45 44 45 45 114.8393 116.3814 109.2028 115.0957 116.5565 121.519 119.9556 117.6326 105.1431 108.9769 111.269 114.0281 110.4026 107.0756 104.4824 110.0998 112.3883 109.6605 112.7958 107.41 102.2853 110.7733 112.9337 109.6509 112.7811 108.3287 102.9033 111.1246 112.1563 112.6842 110.2566 107.7535 113.4681 109.0116 107.8611 109.4309 108.6272 108.3118 112.6602 107.8128 111.0445 109.2741 109.3336 106.5056 110.3769 110.1939 111.6719 108.6304 107.6817 108.1868 122.4329 121.4379 116.1238 121.9745 119.657 118.3529 119.7404 119.8858 120.2719 120.8326 118.313 120.5486 119.8078 119.3041 120.8736 120.6424 118.7078 120.6089 119.2547 120.1073 120.6258 105.4701 110.4006 110.3352 110.2308 110.0508 110.2564 109.1048 105.1285 110.6225 110.6199 111.2515 109.9418 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 16 16 16 22 22 17 17 17 10 10 10 12 12 12 7 7 7 12 12 12 7 7 7 10 10 10 14 14 14 34 34 34 11 11 34 34 5 5 5 11 11 11 23 23 23 5 5 5 8 8 8 23 23 23 7 7 7 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 5 5 5 32 32 32 33 33 33 2 2 6 6 14 14 17 17 14 14 16 16 3 3 15 15 4 4 15 15 1 1 16 16 17 17 38 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 16 16 21 21 21 17 17 22 22 22 7 7 7 7 7 7 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 15 18 40 41 42 15 19 43 44 45 8 11 23 8 11 23 9 28 29 9 28 29 13 32 33 13 32 33 7 30 31 7 30 31 2 15 2 15 9 24 25 9 24 25 9 24 25 6 30 31 6 30 31 6 30 31 10 26 27 10 26 27 10 26 27 5 28 29 5 28 29 5 28 29 35 36 37 35 36 37 35 36 37 16 17 16 17 3 18 3 18 4 19 4 19 1 20 1 20 20 38 20 38 19 39 19 39 18 39 18 91.5333 -92.1275 178.0982 -62.8407 59.2847 -97.7407 88.5748 67.5383 -173.7948 -55.1591 -11.5572 -134.1822 107.9741 -144.8628 92.5122 -25.3316 32.5604 153.4013 -85.9163 165.1058 -74.0533 46.6292 -164.8725 -44.2182 72.1006 65.3267 -174.0191 -57.7003 85.1037 -152.6755 -35.2773 -83.824 38.3967 155.795 0.9808 -179.8549 170.1555 -10.6801 -13.9838 103.6968 -136.6118 105.3237 -136.9957 -17.3043 -134.0903 -16.4097 103.2817 -168.8118 69.2005 -48.8652 74.0745 -47.9132 -165.979 -48.3532 -170.3409 71.5933 33.0336 -83.7552 154.5295 -84.9479 158.2632 36.548 155.3954 38.6065 -83.1087 -39.9179 -159.6858 79.881 77.6753 -42.0926 -162.5257 -161.5186 78.7135 -41.7197 176.3544 56.3726 -63.8934 56.5413 -63.4406 176.2935 -59.6682 -179.6501 60.084 -135.3431 43.2006 45.4836 -135.9728 -7.894 175.7811 173.5441 -2.7808 10.2922 -176.1645 -171.1116 2.4317 3.7172 -174.8907 -179.9633 1.4289 172.9923 -4.6945 -0.7108 -178.3976 -178.2699 0.4646 0.3448 179.0793 -0.7042 -179.4319 176.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 348.08679999999976 AuxInfo=1/0/N:13,22,21,12,9,8,20,19,10,11,7,18,17,15,16,14,1,6,5,2,4,3/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:45BrO1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s12;s2s6;s14;s3s15;s4s15;s1s16;s17;s18s19;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s13;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.953607 0.000000 3.104351 3.320403 0.000000 6.048034 3.371740 4.784692 0.000000 8.819521 4.681159 5.811389 6.982167 0.000000 6.011691 2.320225 3.405850 3.428056 3.752751 0.000000 7.385917 3.528251 4.396145 5.784539 1.469619 2.439055 0.000000 7.042676 4.538619 4.336162 6.343848 2.342495 2.949548 1.530128 0.000000 8.211494 5.794182 5.546217 7.836034 2.341693 4.416212 2.428522 1.524720 0.000000 9.040734 5.680968 6.129391 8.107731 1.464911 4.734138 2.327066 2.418511 1.519690 0.000000 7.290615 2.870941 4.459322 4.507820 2.501885 1.432597 1.523420 2.528200 3.727176 3.708020 0.000000 9.531488 4.706353 6.438563 7.304194 1.457904 4.430940 2.445938 3.678988 3.664051 2.415954 3.137244 0.000000 10.979335 6.193807 7.890303 8.713680 2.457133 5.863566 3.786463 4.764001 4.329358 2.886370 4.504559 1.514667 0.000000 5.347757 1.228099 2.801544 2.824186 4.635381 1.392654 3.299018 3.976623 5.397324 5.586269 2.481096 5.017772 6.519830 0.000000 4.159732 2.344861 2.384677 2.400032 5.965113 2.445122 4.549511 4.879450 6.353465 6.779023 3.797780 6.460578 7.965168 1.485666 0.000000 2.878942 3.189088 1.365303 3.668048 6.417266 3.274305 4.955181 4.999180 6.380431 6.966195 4.585365 7.017189 8.514492 2.473679 1.381675 0.000000 4.685266 3.200180 3.658745 1.363133 6.966695 3.270271 5.614870 5.972757 7.483544 7.907804 4.593181 7.417003 8.894805 2.469768 1.381766 2.415965 0.000000 1.895889 4.450300 2.396112 4.152673 7.766322 4.516872 6.298267 6.197129 7.561193 8.263529 5.888666 8.407566 9.902087 3.752345 2.392828 1.394800 2.789673 0.000000 4.154380 4.458219 4.155004 2.376483 8.226055 4.513861 6.829359 7.006104 8.512585 9.071396 5.894659 8.743961 10.230868 3.749711 2.392857 2.789734 1.394697 2.416062 0.000000 2.842398 4.965721 3.666246 3.652594 8.576697 5.022883 7.121223 7.102923 8.546874 9.228633 6.444965 9.181286 10.683606 4.248649 2.762987 2.415932 2.415881 1.394883 1.394959 0.000000 3.631157 3.408326 1.424879 5.501282 6.137288 4.254192 4.852502 5.055054 6.076588 6.397271 5.083914 6.499150 7.915853 3.402358 3.222138 2.378159 4.456941 3.232012 4.965403 4.466075 0.000000 6.814828 3.478181 5.506856 1.425956 7.500359 4.282839 6.409151 7.217894 8.651080 8.706167 5.143658 7.551998 8.925443 3.432654 3.241144 4.470886 2.378298 4.965365 3.212761 4.452161 5.906959 0.000000 6.931672 3.081115 3.846834 5.837287 2.121617 2.706768 1.099891 2.145963 2.921368 2.685746 2.161982 2.634562 4.048841 3.105303 4.327692 4.577779 5.525629 5.948986 6.705693 6.884480 4.027760 6.332231 0.000000 6.069406 4.413768 3.469883 6.219077 3.251415 3.010334 2.180783 1.095750 2.174282 3.178011 3.063655 4.444707 5.617348 3.781424 4.429965 4.275308 5.622419 5.402613 6.520812 6.427264 4.241035 7.136752 2.328115 0.000000 7.236741 4.931989 4.766575 6.149839 2.902438 2.926203 2.195609 1.096833 2.151663 3.160549 2.610065 4.291704 5.304154 4.171356 4.956119 5.192700 5.869649 6.292069 6.861313 7.046066 5.700581 7.156008 3.032547 1.770081 0.000000 8.885664 6.590222 6.363546 8.310324 2.883787 4.950443 3.165968 2.157375 1.096419 2.166484 4.221721 4.253168 4.698800 6.087680 7.004970 7.091542 8.032870 8.214449 9.039515 9.120794 7.027147 9.205276 3.867285 2.899186 2.255889 0.000000 8.006203 6.270963 5.508373 8.423761 3.254012 5.055106 3.194803 2.181893 1.094590 2.175010 4.564807 4.430310 5.055931 5.886290 6.701894 6.504002 7.914697 7.606744 8.843198 8.707057 5.951636 9.254650 3.385561 2.324831 2.889944 1.770754 0.000000 10.091891 6.678129 7.212198 9.023027 2.143126 5.671662 3.300494 3.316314 2.157989 1.094525 4.543845 2.841015 2.723737 6.594591 7.812044 8.035206 8.897371 9.324353 10.076744 10.268025 7.484119 9.613435 3.746084 4.139667 3.862887 2.337494 2.736213 0.000000 8.890343 5.652521 5.967099 8.400279 2.132594 5.099346 2.723273 2.950658 2.152328 1.097783 4.199329 2.607677 3.099692 5.716990 6.883079 6.943469 8.102321 8.241515 9.238915 9.300328 6.004702 8.905851 2.624536 3.410589 3.893919 3.013528 2.339015 1.782672 0.000000 7.941249 3.828823 5.282354 4.801148 2.754423 2.044762 2.174173 2.787538 3.869082 3.959497 1.096077 3.542182 4.685695 3.295406 4.450728 5.296756 5.044849 6.507120 6.303652 6.941416 6.054984 5.545217 3.080741 3.513792 2.462943 4.077544 4.828806 4.612645 4.679068 0.000000 7.813537 2.570817 4.949265 4.447272 2.807518 2.063293 2.170924 3.483493 4.522259 4.172141 1.095186 2.902680 4.269740 2.615417 4.058386 4.999417 4.738148 6.318242 6.113501 6.790521 5.351324 4.784651 2.514690 4.003644 3.671743 5.064434 5.360429 4.949024 4.547271 1.767903 0.000000 9.599297 4.311671 6.542357 6.683234 2.096011 4.163400 2.733431 4.134538 4.426482 3.363060 2.851347 1.095703 2.122192 4.689080 6.171225 6.921186 6.972281 8.300898 8.343463 8.930909 6.644170 6.822804 2.993785 4.899659 4.578989 4.946246 5.277468 3.795689 3.645163 3.203130 2.293054 0.000000 9.168533 4.430143 6.068412 7.385349 2.123619 4.603888 2.687098 3.945533 3.960577 2.727960 3.523511 1.097410 2.143567 4.922702 6.325141 6.758887 7.375730 8.148301 8.666757 9.006152 5.906269 7.540662 2.402726 4.484242 4.749385 4.751314 4.511264 3.313302 2.463202 4.185598 3.231206 1.763780 0.000000 5.772600 3.205082 3.512047 3.521298 4.265274 1.016188 2.975259 2.990431 4.498792 5.103556 2.111630 5.160041 6.524464 2.084259 2.581326 3.262176 3.254212 4.325286 4.319185 4.766027 4.619494 4.633617 3.391505 2.964163 2.662299 4.878582 5.100573 5.997987 5.569902 2.304928 2.929549 4.959655 5.417507 0.000000 11.593468 6.484126 8.489918 9.053002 3.393733 6.469359 4.585416 5.715624 5.379682 3.922261 5.132387 2.148147 1.095521 6.975730 8.448808 9.066808 9.321678 10.461127 10.682704 11.197902 8.392832 9.097618 4.719767 6.521908 6.267589 5.788661 6.074249 3.787662 3.983603 5.366819 4.682073 2.390704 2.505747 7.218557 0.000000 11.456612 6.708926 8.408944 8.901157 2.681952 6.064895 4.091914 4.914327 4.443790 3.167141 4.646996 2.170811 1.095388 6.894599 8.326707 8.948701 9.170068 10.316980 10.509471 11.028417 8.592614 9.191303 4.605082 5.888953 5.247178 4.561021 5.289401 2.777237 3.688482 4.567492 4.494640 2.527822 3.067656 6.616810 1.765943 0.000000 11.177983 6.786787 8.116276 9.467258 2.829658 6.447994 4.164319 4.914759 4.180419 2.678805 5.158554 2.180795 1.094501 7.094563 8.490586 8.886850 9.522606 10.262075 10.817235 11.150312 8.075785 9.730016 4.314372 5.694871 5.563276 4.570072 4.721256 2.313877 2.676167 5.394608 5.062263 3.053267 2.474156 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7.364021 8.852635 8.622070 9.914046 9.819771 5.792115 9.869120 4.127741 2.441472 2.763015 1.790568 0.000000 10.556450 6.531262 7.474524 9.208708 2.144891 5.679941 3.358866 3.394054 2.215992 1.104560 4.332004 2.919164 2.939079 6.591621 7.966788 8.321899 9.134897 9.714549 10.413971 10.680347 7.191287 9.507731 4.097447 3.914623 4.256295 2.453647 2.721060 0.000000 9.734182 6.074643 6.766802 8.915513 2.170393 5.453738 2.933897 2.820433 2.197886 1.121067 4.361924 2.743656 3.384368 6.169256 7.443180 7.661164 8.673219 9.005059 9.874924 10.028680 6.162690 9.098078 3.260375 2.829018 3.892287 3.094303 2.469889 1.797778 0.000000 7.515595 3.837853 4.509946 5.713369 2.799613 2.108637 2.186799 2.768906 3.283291 3.686821 1.104528 3.882105 4.793959 3.341164 4.537363 5.032265 5.604688 6.382248 6.837474 7.179696 5.037609 6.487748 3.077026 3.792378 2.609977 2.924181 4.306952 4.209821 4.602912 0.000000 7.807014 2.523930 4.844333 4.754141 2.622000 2.092764 2.175234 3.531922 4.211789 4.005373 1.103001 3.004481 4.007394 2.621622 4.091777 4.993444 4.938450 6.359086 6.315878 6.930105 5.212689 5.201487 2.552999 4.307809 3.742063 4.174057 5.292382 4.563803 4.723071 1.789452 0.000000 9.280966 3.453478 6.319573 6.178630 2.099347 4.044836 2.626590 4.090010 4.435157 3.434304 3.002033 1.106152 2.172187 4.170677 5.655077 6.532668 6.445226 7.888573 7.818177 8.459611 6.149984 6.074082 2.526458 4.512260 4.846118 4.784541 5.392641 3.892361 3.737608 3.731832 2.401848 0.000000 9.683218 4.614312 6.749925 7.513603 2.152367 5.007620 2.894444 3.904046 4.050115 2.800333 3.998193 1.121826 2.184636 5.211905 6.595620 7.205738 7.552049 8.545018 8.838807 9.284930 6.207413 7.350619 2.626473 3.972385 4.910372 4.731145 4.743876 3.342635 2.559138 4.682705 3.811640 1.785265 0.000000 5.100914 3.214879 2.198607 4.474711 4.402465 1.023654 3.053431 3.279516 4.547544 5.242437 2.172505 5.314569 6.596901 2.062689 2.570480 2.679868 3.842178 3.989995 4.840568 4.910801 3.133849 5.475064 3.288812 3.834791 2.641645 4.530621 5.325686 6.075184 5.837113 2.432115 2.996123 4.958867 5.760955 0.000000 11.726552 5.864541 8.734134 8.441304 3.460207 6.453517 4.666899 5.825093 5.565530 4.124846 5.227791 2.185787 1.105419 6.654058 8.138701 9.018322 8.857551 10.374690 10.237532 10.931912 8.447311 8.160255 4.722764 6.193166 6.739882 5.873192 6.338920 3.988189 4.229656 5.664029 4.614620 2.492700 2.521467 7.321550 0.000000 11.322681 5.711292 8.235611 8.152937 2.751254 5.736880 4.066988 5.134254 4.679216 3.446785 4.344951 2.182679 1.104386 6.241778 7.759078 8.605352 8.550054 10.001534 9.954274 10.615518 8.185247 8.173141 4.527433 5.784620 5.899757 4.678361 5.558588 3.110840 4.010969 4.468836 3.787392 2.534279 3.105441 6.516070 1.794888 0.000000 11.691193 6.495045 8.608083 9.220857 2.831509 6.486084 4.283358 5.035054 4.369627 2.865585 5.120277 2.201957 1.105161 7.005902 8.495475 9.158838 9.433542 10.558503 10.796487 11.311211 8.264041 9.167834 4.613075 5.417904 6.002030 4.679178 4.984939 2.439194 2.984096 5.330576 4.832849 3.104004 2.543518 7.184725 1.784781 1.789677 0.000000 5.097233 5.070221 5.327011 2.622086 9.234430 5.759112 8.013193 8.723501 10.138022 10.437722 7.076508 9.389997 10.639869 4.709518 3.447994 3.916881 2.164157 3.428711 1.094183 2.180209 6.177291 3.266765 7.564184 8.901103 8.298052 10.250855 10.929685 11.298738 10.805570 7.681022 7.050849 8.510555 9.620085 5.814828 10.863975 10.618645 11.545881 0.000000 3.013006 6.193225 4.619596 4.595574 9.818422 6.238355 8.406616 8.690561 10.186725 10.772840 7.698917 10.229781 11.634684 5.467781 3.951119 3.445217 3.446159 2.173834 2.179888 1.093581 5.397515 5.370239 7.964860 8.683430 8.100262 10.370541 10.776930 11.735460 11.052298 8.227416 8.019749 9.541829 10.338239 5.925409 12.009700 11.708944 12.393710 2.523607 0.000000 4.212124 5.035374 2.067875 6.636159 5.478885 3.846928 4.103475 3.427884 4.841925 5.702084 4.538362 6.349237 7.815478 4.202860 4.210236 3.332778 5.557012 4.187312 6.097201 5.530223 1.100044 7.281106 3.837198 2.935436 3.015249 5.401366 5.029090 6.758952 5.723327 4.990574 5.461791 6.348091 6.217761 3.373022 8.512482 8.158493 8.097778 7.186083 6.307397 0.000000 4.532838 3.554101 2.136338 5.365328 4.950816 3.171957 3.566496 3.613894 5.141562 5.556755 3.939322 5.457682 6.992821 3.006814 3.154252 2.751201 4.419822 3.808343 5.139228 4.894533 1.106519 5.757054 2.892648 3.201999 3.546860 5.763087 5.600691 6.640839 5.537155 4.736151 4.589948 5.232119 5.262969 3.153348 7.512890 7.400322 7.452864 6.174053 5.798349 1.810060 0.000000 3.136908 5.006220 2.134205 6.082617 6.656797 4.467958 5.237902 4.963451 6.461313 7.114130 5.478669 7.255097 8.786056 4.267981 3.770254 2.723018 4.851411 3.135529 5.085933 4.366113 1.104791 6.595387 4.677660 4.456105 4.628365 7.035620 6.734497 8.200953 7.062052 6.122208 6.207373 7.041906 7.030757 4.110519 9.322198 9.177217 9.201931 6.123591 5.021204 1.806658 1.814232 0.000000 7.121470 2.314317 5.519801 2.116978 6.545283 4.423712 5.744700 6.985348 8.195517 7.923560 5.090036 6.174385 7.267503 3.120241 3.283626 4.566485 2.784316 5.244399 3.813183 4.944193 5.818661 1.102911 5.105594 7.184767 7.069302 8.464814 9.119898 8.681741 8.180521 6.012787 4.594966 5.160072 6.341189 5.157593 7.239528 7.381329 8.254545 4.049886 5.834144 6.753159 5.115934 6.161936 0.000000 8.051765 3.678763 6.720209 2.063361 7.747998 5.453379 7.047127 8.325710 9.448837 9.191396 6.104526 7.382206 8.273428 4.291155 4.285378 5.620259 3.331046 6.104001 4.116844 5.482713 7.290197 1.100425 6.589346 8.676672 8.310299 9.551384 10.439000 9.838650 9.584967 6.846041 5.476190 6.303637 7.724046 6.133611 8.198275 8.190346 9.329829 3.934161 6.237847 8.220875 6.712568 7.640082 1.811677 0.000000 6.941831 3.897594 6.139658 2.140214 8.262593 5.650328 7.332327 8.432122 9.740608 9.611091 6.580534 7.978151 9.088441 4.317188 3.825535 4.899274 2.720061 5.087607 3.073616 4.323992 6.576848 1.108287 6.695431 8.584120 8.361989 9.980200 10.628728 10.406257 9.868342 7.423383 6.194262 6.975570 8.120161 6.172798 9.055323 9.171054 10.074575 2.856453 4.962184 7.615891 6.083070 6.680511 1.825053 1.808632 0.000000 0.3440742 0.1116081 0.0875648 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= 261 261 261 261 261 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 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= 15753 NPrTT= 78726 LenC2= 13693 LenP2D= 42428. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 3.89D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 257 257 257 257 257 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -970.331092502810 -970.329846618928 0.001245883881 -970.574934186224 -0.245087567295 -969.485421654577 1.089512531647 -970.637256313048 -1.151834658471 -970.739030580632 -0.101774267584 -970.743981113061 -0.004950532428 -970.744370991671 -0.000389878610 -970.744490315474 -0.000119323803 -970.744498359675 -0.000008044201 -970.744498889929 -0.000000530255 -970.744498960793 -0.000000070864 -970.744498978587 -0.000000017794 -970.744498980405 -0.000000001818 -970.744498980551 -0.000000000146 -970.744498980583 -0.000000000032 -970.744498981 16 9.588828140914e+02 -5.960400936623e+03 2.180357327337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=649910524. IVT= 235711 IEndB= 235711 NGot= 939524096 MDV= 299237855 LenX= 299237855 LenY= 299166125 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.01027231e-02 -2.20460864e-01 -4.95089658e-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 8 8 8 7 7 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 1 1 1 1 -0.004205176 0.021787458 -0.003495648 0.023782638 -0.022345909 -0.055575500 0.018211204 0.017018927 0.022229004 0.019403096 -0.016254896 0.028367313 0.004085346 -0.007786718 -0.001587667 -0.031525915 0.000595492 -0.010000446 0.001103741 0.001161507 0.013766606 -0.013216111 0.008745610 0.003835352 0.005329924 0.013725496 0.009446002 0.006547788 0.005737090 0.011838550 0.011251486 -0.010173368 -0.003234786 0.004297207 -0.013208963 0.004751000 0.009607351 -0.004898386 -0.005519597 0.003532141 0.017240371 0.049622177 0.022300714 -0.008264690 0.009459219 -0.012535255 0.007664950 -0.002060563 -0.023937726 0.007248663 0.000925449 -0.010189389 -0.003967572 0.002879101 -0.013329788 -0.002791457 0.003122048 -0.010000455 -0.001364648 0.004523396 0.006681826 0.004560262 -0.023921019 -0.001817673 -0.013681577 -0.015001709 -0.006045296 0.000941982 -0.011822001 -0.006122607 0.001075563 -0.000384220 -0.003308180 -0.004966245 0.003815156 0.003551615 0.001073326 0.003439226 0.001452547 0.006436214 -0.000424179 0.005928714 -0.003487147 -0.002352700 0.000673114 0.004639935 -0.013758589 0.008201748 -0.000536058 0.004132642 -0.000014206 -0.004486870 -0.004998628 -0.005360679 -0.005291712 0.000398622 -0.005437112 0.006898375 -0.012348869 -0.004170146 0.002268205 0.001593435 0.002384028 -0.004327737 -0.005254408 0.000777434 -0.001238648 0.005949544 0.003180860 0.005262480 -0.000245979 -0.002030090 -0.004800530 0.001970412 -0.003912139 0.003610889 0.000542599 0.001339513 0.006043689 0.001425684 0.003389113 -0.007337559 -0.004935401 -0.006862256 -0.000738679 -0.003302900 0.003773807 0.003205834 -0.007398204 0.002328607 -0.003471642 0.004010621 -0.009095362 -0.001521308 -0.004420142 0.055575500 0.011347119 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -970.774200972157 -970.774236412589 -0.000035440432 -970.774234103785 0.000002308804 -970.774236767014 -0.000002663230 -970.774236833833 -0.000000066818 -970.774236846633 -0.000000012800 -970.774236849351 -0.000000002718 -970.774236849466 -0.000000000115 -970.774236849482 -0.000000000016 -970.774236849 9 9.571769390585e+02 -5.906784969938e+03 2.154701903932e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=649910524. IVT= 235711 IEndB= 235711 NGot= 939524096 MDV= 299237855 LenX= 299237855 LenY= 299166125 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 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 -18.797797 -18.773952 -18.732011 -14.022386 -13.980669 -10.004672 -9.987019 -9.976287 -9.969776 -9.955725 -9.936833 -9.932379 -9.931825 -9.925181 -9.923963 -9.922261 -9.914998 -9.912836 -9.898957 -9.896842 -9.878002 -0.974232 -0.954349 -0.940745 -0.847829 -0.834760 -0.804781 -0.756347 -0.717377 -0.710141 -0.685933 -0.678493 -0.649833 -0.643175 -0.624001 -0.613858 -0.577685 -0.554739 -0.543178 -0.532166 -0.514806 -0.497956 -0.489424 -0.470697 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2.823335 2.902715 2.801256 2.863294 2.582914 2.696584 2.643851 2.801508 2.707353 2.626935 2.642713 2.702115 2.819764 2.703407 2.741891 2.777336 2.739834 2.678361 2.739134 2.824138 2.741649 2.743302 2.746917 2.794807 2.875314 3.152593 2.900579 2.887615 2.962472 3.689123 3.912778 5.191921 5.322565 5.427045 3.480905 57.404743 57.410402 57.392027 57.394259 57.399801 57.408379 57.403231 57.412211 57.399895 57.396033 57.386751 57.392367 57.388506 57.393453 57.374554 57.383963 80.073673 80.072566 105.842362 105.842746 105.840618 9.571769390586D+02 PT17737.500S 2017-05-19T13:21:02.000+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 O O O N N 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 H H H H 0.038089 -0.245704 -0.270490 -0.268981 -0.104948 -0.305117 0.062782 -0.511663 -0.460391 -0.388907 -0.543969 -0.336793 -0.730881 0.125562 0.008523 0.407578 0.240745 -0.480821 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1.04393 1.05253 1.06654 1.07439 1.08561 1.09109 1.09452 1.10103 1.11403 1.12136 1.13189 1.13343 1.14656 1.16266 1.17037 1.18417 1.19108 1.20004 1.20622 1.21650 1.23137 1.24043 1.29634 1.30832 1.37423 1.39286 1.43269 1.53705 1.59145 1.69519 1.74941 1.78754 7.81426 22.26502 22.47390 22.51442 22.52932 22.54160 22.55379 22.55973 22.56990 22.58493 22.61933 22.64076 22.65401 22.66826 22.67897 22.68259 22.77729 31.50436 31.55947 41.54016 41.56421 41.58946 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 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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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|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 1.21388 0.78577 1.32144 0.97676 1.35608 0.48492 0.21746 0.55349 0.03158 0.01123 0.02292 1.13250 0.85920 0.96890 0.87221 1.26877 1.04935 1.06133 0.42384 0.31080 0.33408 1.13232 0.85943 0.93744 0.92282 1.20632 1.14342 1.08117 0.37041 0.31717 0.34523 1.13231 0.85945 0.93942 0.91003 1.35495 0.99607 1.08313 0.45910 0.20820 0.34410 1.15937 0.83091 0.82632 0.76216 0.89001 0.97248 1.15546 0.07092 0.13563 0.32568 1.15918 0.83111 0.82654 0.71354 0.96964 1.06234 1.07634 0.12378 0.28442 0.28229 1.17442 0.81407 0.73548 0.55687 0.80670 0.85721 0.90947 -0.01578 0.01410 0.14795 1.17430 0.81421 0.72356 0.64930 0.87873 0.86895 0.91060 0.12276 0.11832 0.19965 1.17430 0.81420 0.72458 0.63432 0.84443 0.90574 0.90758 0.08062 0.21168 0.17657 1.17436 0.81424 0.73361 0.61708 0.89106 0.81525 0.91663 0.14987 0.07040 0.18277 1.17435 0.81413 0.73771 0.62761 0.74880 0.95498 0.92539 0.06074 0.22077 0.20184 1.17434 0.81426 0.73416 0.61438 0.91080 0.86180 0.85459 0.10774 0.11549 0.14151 1.17425 0.81434 0.72572 0.68561 0.87780 0.90557 0.92397 0.15304 0.20652 0.23017 1.17450 0.81398 0.78304 0.29073 0.89259 0.80422 0.79865 0.09894 0.11417 0.09344 1.17432 0.81378 0.74886 0.48585 0.89978 0.90149 0.81140 -0.00275 -0.13202 0.25582 1.17441 0.81381 0.76330 0.34441 0.86265 0.84212 0.83266 -0.14147 -0.07280 0.18983 1.17445 0.81384 0.76922 0.36363 0.93186 0.79218 0.79997 -0.00435 -0.04985 0.19080 1.17448 0.81389 0.73611 0.76034 0.91351 0.78320 0.84293 0.08710 0.02904 0.28851 1.17437 0.81405 0.75279 0.54428 0.91952 0.92797 0.77557 0.08930 0.12550 0.25105 1.17439 0.81408 0.75671 0.51555 0.94607 0.90385 0.76396 0.13971 -0.05939 0.21930 1.17439 0.81428 0.74784 0.69806 0.93670 0.92271 0.76275 0.17569 0.17050 0.10429 1.17439 0.81428 0.74914 0.69701 0.97422 0.88380 0.76258 0.18851 0.16759 0.11015 0.51744 0.24466 0.51548 0.27909 0.51513 0.27133 0.51371 0.26536 0.51418 0.26269 0.51763 0.25322 0.51191 0.31343 0.51372 0.24874 0.50985 0.23737 0.51616 0.25292 0.51173 0.30887 0.48660 0.17058 0.50975 0.27902 0.50882 0.26558 0.51290 0.26880 0.51055 0.23240 0.51147 0.23607 0.51364 0.25147 0.51228 0.25527 0.51141 0.24757 0.50558 0.21931 0.51411 0.25703 0.51370 0.28372 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 O O O N N 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 H H H H 0.024491 -0.280994 -0.315732 -0.286756 -0.128934 -0.329185 -0.000482 -0.460383 -0.474021 -0.365277 -0.466333 -0.329052 -0.696985 0.135740 0.043466 0.391078 0.218240 -0.429112 -0.374403 -0.174228 -0.507204 -0.521675 0.237903 0.205426 0.213548 0.220929 0.223130 0.229153 0.174665 0.237535 0.252773 0.230918 0.179400 0.342820 0.211232 0.225603 0.218302 0.257047 0.252457 0.234892 0.232443 0.241016 0.275114 0.228860 0.202576 0.00000 2.86448706e-01 6.70727920e-01 -6.83572360e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7281 1.7048 -1.7375 2.5407 -130.9344 -138.3281 -141.5975 10.9318 4.2772 1.1876 6.0189 -1.3747 -4.6442 10.9318 4.2772 1.1876 48.3634 -64.0386 -14.5568 30.8760 -45.8827 -27.0110 39.1615 -14.7048 -34.2085 -4.0643 -9505.6827 -2970.5159 -521.4974 403.3764 110.9937 244.7581 -131.8708 142.0164 -170.8661 -2144.5545 -1797.3511 -619.5589 -17.0989 101.8393 68.1613 0 -970.7742368 7.219E-9 2.105E-5 4.4749085,-1.0220721,-3.4528364,8.1275444,3.1799612,0.8829615 C01 [X(C16H23Br1N2O3)] 0.2864487 0.6707279 -0.6835724 @ 0.000003771 0.000022154 -0.000002864 0.000024478 -0.000060690 -0.000042607 0.000039542 -0.000000264 0.000016797 0.000054634 0.000038944 -0.000035738 0.000032727 -0.000023961 0.000019396 -0.000046990 0.000000163 0.000000319 -0.000083285 0.000004084 -0.000014382 0.000018131 0.000030833 -0.000027261 0.000017726 0.000002649 0.000016446 -0.000012902 0.000010606 0.000019245 0.000041238 -0.000010086 -0.000004258 -0.000006248 -0.000015138 -0.000038059 0.000004993 -0.000017373 0.000004570 -0.000023351 0.000049058 0.000025094 0.000018871 0.000066037 0.000032417 0.000017274 0.000009756 -0.000011339 -0.000055631 -0.000062848 0.000012910 -0.000028610 -0.000028410 -0.000009341 0.000005995 0.000011165 -0.000012999 -0.000002607 0.000009727 -0.000002811 0.000004117 -0.000009220 0.000044272 -0.000024312 -0.000006012 0.000033199 0.000012855 0.000005850 -0.000002370 -0.000004053 -0.000014404 0.000004211 0.000004029 -0.000012735 0.000017234 0.000000045 -0.000004048 -0.000001525 0.000005922 -0.000005299 -0.000011458 0.000005393 -0.000003403 0.000004892 0.000002377 -0.000001218 -0.000011857 0.000003044 0.000013632 0.000005999 -0.000009852 -0.000001303 0.000000522 -0.000005370 0.000009347 0.000011685 0.000000131 -0.000000886 0.000002458 0.000004403 -0.000009613 0.000011237 0.000001226 -0.000003212 -0.000002890 -0.000001426 -0.000004557 0.000002674 0.000001266 -0.000002274 0.000005373 -0.000002311 -0.000000772 0.000001271 0.000000588 0.000010183 0.000001998 -0.000003828 -0.000000580 -0.000001370 -0.000005326 -0.000010913 -0.000024362 0.000001325 0.000006548 -0.000022142 0.000004183 0.000008089 -0.000002003 -0.000009841 -0.000003000 -0.000002512 -0.000004340 0.000003394 -0.000010068 348.08679999999976 AuxInfo=1/0/N:13,22,21,12,9,8,20,19,10,11,7,18,17,15,16,14,1,6,5,2,4,3/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:45BrO1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s12;s2s6;s14;s3s15;s4s15;s1s16;s17;s18s19;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s13;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000054940 EM64L-G09RevD.01 19-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H23BrN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.08679999999976 0 1 AuxInfo=1/0/N:13,22,21,12,9,8,20,19,10,11,7,18,17,15,16,14,1,6,5,2,4,3/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:45BrO1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s12;s2s6;s14;s3s15;s4s15;s1s16;s17;s18s19;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s13;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21380.inp" -scrdir="/scratch/" chk=000054940-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000054940 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 16 16 16 14 14 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 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 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 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| 0.000275 0.000063 0.076706 0.025706 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.488949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1824.1318829829 267 615 267 82 82 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 0 348.08679999999976 AuxInfo=1/0/N:13,22,21,12,9,8,20,19,10,11,7,18,17,15,16,14,1,6,5,2,4,3/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:45BrO1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s12;s2s6;s14;s3s15;s4s15;s1s16;s17;s18s19;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s13;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.510062 0.000000 3.130432 4.055988 0.000000 6.171602 2.928826 4.907239 0.000000 8.954617 4.390262 5.839525 7.118190 0.000000 5.751991 2.325376 2.818068 4.028818 3.803507 0.000000 7.460478 3.460733 4.346907 6.115324 1.494153 2.531748 0.000000 7.210545 4.701994 4.202050 7.141604 2.425173 3.241240 1.559379 0.000000 8.667204 5.895903 5.691236 8.395844 2.366010 4.469756 2.460117 1.552343 0.000000 9.543748 5.729779 6.480486 8.459304 1.483136 4.864653 2.426921 2.409427 1.541771 0.000000 7.115375 2.836810 4.054526 5.051590 2.482542 1.472083 1.555347 2.612646 3.473711 3.631169 0.000000 9.672338 4.331228 6.636247 7.138940 1.477711 4.522478 2.507792 3.707175 3.746421 2.518534 3.320553 0.000000 11.155861 5.602004 8.090921 8.252229 2.511413 5.804288 3.856956 4.907128 4.527509 3.111195 4.475343 1.539642 0.000000 5.499041 1.274730 2.938104 2.908755 4.536763 1.377856 3.321934 4.246956 5.563897 5.737060 2.487217 4.874855 6.207857 0.000000 4.271513 2.439111 2.457330 2.462062 5.965143 2.458891 4.640135 5.275932 6.703320 7.063347 3.845039 6.350260 7.714639 1.518337 0.000000 2.930782 3.627096 1.414546 3.741340 6.478236 3.031984 5.024352 5.248879 6.746604 7.350743 4.461514 7.059869 8.499586 2.575810 1.426650 0.000000 4.775708 3.016743 3.744554 1.404559 7.072727 3.645072 5.858086 6.637553 8.023261 8.279750 4.934161 7.281386 8.558113 2.546351 1.426556 2.450189 0.000000 1.957558 4.812429 2.449300 4.216477 7.888540 4.411426 6.428918 6.570318 8.071784 8.731743 5.859738 8.443867 9.890599 3.867932 2.464564 1.415291 2.818412 0.000000 4.237539 4.376829 4.235070 2.420070 8.380217 4.849553 7.095144 7.716872 9.157322 9.521340 6.223761 8.629663 9.941249 3.849815 2.466905 2.823583 1.414153 2.431088 0.000000 2.918129 5.123517 3.741928 3.715769 8.743887 5.167708 7.345726 7.696109 9.186694 9.728308 6.621674 9.149824 10.547202 4.374300 2.857553 2.456272 2.452975 1.408618 1.409203 0.000000 3.661178 4.319642 1.481996 5.715397 5.639363 3.489927 4.195220 3.920414 5.440096 6.119123 4.423866 6.333579 7.848117 3.506834 3.311551 2.441004 4.592821 3.310167 5.099339 4.582648 0.000000 7.061655 3.065402 5.800774 1.481706 7.375407 4.855534 6.517562 7.699501 8.931487 8.765548 5.672235 7.102604 8.160157 3.576899 3.392266 4.668416 2.453106 5.131149 3.271492 4.570005 6.309814 0.000000 7.128389 2.941235 4.132568 5.751838 2.163592 2.672211 1.114021 2.209959 3.315094 3.103263 2.162799 2.594774 4.115838 3.006576 4.266554 4.677184 5.447151 6.043650 6.654603 6.913844 3.740114 5.972313 0.000000 7.021546 5.007994 4.191430 7.502857 3.049093 3.831667 2.200202 1.106183 2.188352 2.855215 3.446016 4.085168 5.366773 4.604819 5.492735 5.305254 6.877754 6.547359 7.867286 7.732187 3.530467 7.957567 2.346799 0.000000 6.498753 4.817371 3.560792 6.904924 3.299705 2.930619 2.228653 1.105473 2.227469 3.380823 2.668679 4.618747 5.809776 4.085737 4.901125 4.704294 6.286930 5.966168 7.269653 7.142227 3.564709 7.653996 2.869944 1.782551 0.000000 8.931132 6.161183 5.963293 8.455731 2.751209 4.514109 2.908043 2.201819 1.105137 2.178157 3.456734 4.192074 4.784611 5.745800 6.881652 6.975577 8.153680 8.295241 9.299090 9.370289 5.972408 9.110800 3.939401 3.085216 2.467752 0.000000 8.999443 6.832547 6.186518 9.326468 3.347613 5.371484 3.422134 2.227688 1.103532 2.216402 4.508310 4.616006 5.323148 6.451770 7.486511 7.364021 8.852635 8.622070 9.914046 9.819771 5.792115 9.869120 4.127740 2.441472 2.763015 1.790568 0.000000 10.556450 6.531263 7.474524 9.208708 2.144891 5.679940 3.358866 3.394053 2.215992 1.104560 4.332004 2.919164 2.939079 6.591621 7.966788 8.321898 9.134897 9.714549 10.413971 10.680347 7.191288 9.507732 4.097447 3.914623 4.256295 2.453647 2.721060 0.000000 9.734182 6.074643 6.766801 8.915513 2.170392 5.453737 2.933897 2.820432 2.197886 1.121067 4.361924 2.743657 3.384369 6.169256 7.443180 7.661164 8.673219 9.005059 9.874923 10.028680 6.162689 9.098079 3.260375 2.829017 3.892286 3.094302 2.469889 1.797779 0.000000 7.515596 3.837854 4.509946 5.713369 2.799614 2.108638 2.186800 2.768907 3.283292 3.686821 1.104528 3.882105 4.793958 3.341164 4.537363 5.032265 5.604688 6.382248 6.837474 7.179697 5.037610 6.487749 3.077026 3.792378 2.609977 2.924181 4.306952 4.209821 4.602912 0.000000 7.807014 2.523930 4.844333 4.754141 2.622001 2.092764 2.175235 3.531923 4.211790 4.005374 1.103001 3.004481 4.007394 2.621622 4.091777 4.993444 4.938450 6.359086 6.315877 6.930105 5.212689 5.201488 2.552999 4.307809 3.742063 4.174057 5.292383 4.563803 4.723072 1.789452 0.000000 9.280966 3.453478 6.319572 6.178630 2.099347 4.044835 2.626590 4.090009 4.435157 3.434303 3.002033 1.106151 2.172187 4.170677 5.655076 6.532668 6.445226 7.888572 7.818176 8.459611 6.149984 6.074082 2.526459 4.512260 4.846117 4.784540 5.392641 3.892360 3.737608 3.731831 2.401848 0.000000 9.683219 4.614311 6.749925 7.513603 2.152367 5.007619 2.894444 3.904046 4.050116 2.800332 3.998193 1.121826 2.184636 5.211906 6.595620 7.205737 7.552049 8.545017 8.838807 9.284931 6.207413 7.350619 2.626473 3.972385 4.910372 4.731145 4.743876 3.342636 2.559139 4.682705 3.811640 1.785265 0.000000 5.100915 3.214879 2.198607 4.474711 4.402465 1.023654 3.053431 3.279516 4.547544 5.242436 2.172505 5.314568 6.596900 2.062689 2.570479 2.679868 3.842178 3.989995 4.840568 4.910801 3.133849 5.475065 3.288811 3.834790 2.641645 4.530620 5.325686 6.075184 5.837112 2.432115 2.996123 4.958866 5.760955 0.000000 11.726553 5.864542 8.734134 8.441304 3.460207 6.453517 4.666900 5.825093 5.565530 4.124847 5.227792 2.185787 1.105419 6.654059 8.138701 9.018322 8.857551 10.374690 10.237532 10.931913 8.447311 8.160255 4.722764 6.193167 6.739882 5.873191 6.338920 3.988189 4.229657 5.664029 4.614620 2.492700 2.521467 7.321550 0.000000 11.322682 5.711292 8.235610 8.152937 2.751254 5.736880 4.066988 5.134254 4.679216 3.446785 4.344951 2.182679 1.104386 6.241778 7.759077 8.605351 8.550054 10.001534 9.954273 10.615518 8.185247 8.173142 4.527433 5.784620 5.899756 4.678361 5.558588 3.110839 4.010969 4.468836 3.787392 2.534279 3.105441 6.516070 1.794888 0.000000 11.691193 6.495045 8.608082 9.220857 2.831508 6.486083 4.283357 5.035053 4.369627 2.865585 5.120277 2.201957 1.105161 7.005902 8.495474 9.158837 9.433542 10.558502 10.796487 11.311211 8.264041 9.167835 4.613075 5.417904 6.002029 4.679177 4.984939 2.439194 2.984097 5.330576 4.832849 3.104003 2.543518 7.184725 1.784781 1.789676 0.000000 5.097233 5.070221 5.327011 2.622085 9.234430 5.759112 8.013193 8.723501 10.138022 10.437722 7.076508 9.389997 10.639868 4.709517 3.447994 3.916881 2.164157 3.428710 1.094183 2.180209 6.177291 3.266765 7.564184 8.901102 8.298052 10.250854 10.929685 11.298737 10.805569 7.681022 7.050849 8.510554 9.620085 5.814827 10.863974 10.618645 11.545880 0.000000 3.013007 6.193225 4.619596 4.595574 9.818422 6.238355 8.406616 8.690561 10.186725 10.772840 7.698916 10.229781 11.634684 5.467780 3.951119 3.445218 3.446160 2.173834 2.179888 1.093581 5.397515 5.370239 7.964860 8.683430 8.100262 10.370541 10.776930 11.735461 11.052298 8.227416 8.019750 9.541829 10.338239 5.925409 12.009700 11.708945 12.393710 2.523607 0.000000 4.212125 5.035374 2.067875 6.636159 5.478885 3.846928 4.103475 3.427884 4.841925 5.702083 4.538362 6.349236 7.815478 4.202859 4.210235 3.332778 5.557012 4.187313 6.097201 5.530223 1.100045 7.281106 3.837197 2.935435 3.015249 5.401365 5.029090 6.758952 5.723326 4.990575 5.461791 6.348090 6.217761 3.373022 8.512482 8.158493 8.097777 7.186083 6.307398 0.000000 4.532838 3.554100 2.136338 5.365327 4.950816 3.171956 3.566496 3.613894 5.141562 5.556755 3.939321 5.457682 6.992821 3.006813 3.154252 2.751201 4.419822 3.808343 5.139228 4.894533 1.106519 5.757054 2.892648 3.201999 3.546861 5.763086 5.600691 6.640839 5.537155 4.736151 4.589948 5.232119 5.262969 3.153347 7.512890 7.400322 7.452864 6.174052 5.798349 1.810060 0.000000 3.136908 5.006220 2.134205 6.082616 6.656797 4.467957 5.237902 4.963451 6.461313 7.114130 5.478669 7.255097 8.786056 4.267980 3.770254 2.723018 4.851411 3.135529 5.085933 4.366113 1.104791 6.595387 4.677660 4.456105 4.628365 7.035619 6.734496 8.200953 7.062051 6.122208 6.207373 7.041906 7.030757 4.110518 9.322199 9.177217 9.201931 6.123591 5.021204 1.806658 1.814232 0.000000 7.121470 2.314317 5.519801 2.116978 6.545284 4.423713 5.744700 6.985348 8.195517 7.923560 5.090036 6.174385 7.267503 3.120241 3.283627 4.566485 2.784316 5.244399 3.813183 4.944193 5.818662 1.102911 5.105595 7.184767 7.069302 8.464814 9.119898 8.681742 8.180522 6.012788 4.594967 5.160072 6.341189 5.157594 7.239528 7.381330 8.254545 4.049886 5.834144 6.753159 5.115934 6.161936 0.000000 8.051765 3.678763 6.720209 2.063361 7.747998 5.453379 7.047127 8.325710 9.448837 9.191396 6.104526 7.382205 8.273428 4.291155 4.285379 5.620259 3.331045 6.104000 4.116843 5.482713 7.290197 1.100424 6.589346 8.676672 8.310298 9.551383 10.438999 9.838650 9.584967 6.846041 5.476190 6.303637 7.724046 6.133611 8.198275 8.190346 9.329828 3.934160 6.237847 8.220875 6.712568 7.640082 1.811677 0.000000 6.941831 3.897594 6.139658 2.140213 8.262593 5.650328 7.332327 8.432122 9.740608 9.611091 6.580534 7.978150 9.088441 4.317188 3.825535 4.899274 2.720060 5.087607 3.073616 4.323992 6.576848 1.108287 6.695432 8.584120 8.361989 9.980199 10.628728 10.406256 9.868342 7.423383 6.194262 6.975570 8.120162 6.172798 9.055323 9.171054 10.074575 2.856453 4.962184 7.615891 6.083069 6.680511 1.825053 1.808632 0.000000 C16H23BrN2O3 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 0 348.08679999999976 AuxInfo=1/0/N:13,22,21,12,9,8,20,19,10,11,7,18,17,15,16,14,1,6,5,2,4,3/CRV:7.3,8.3,12.3,13.3,14.3,15.3,16.3,20.1/rA:45BrO1OONNCCCCCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s8;s5s9;s6s7;s5;s12;s2s6;s14;s3s15;s4s15;s1s16;s17;s18s19;s3;s4;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s13;s13;s13;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3440742 0.1116081 0.0875648 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= 15753 NPrTT= 78726 LenC2= 13693 LenP2D= 42428. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 267 RedAO= T EigKep= 3.89D-04 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 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= 257 257 257 257 258 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -970.384413140221 -970.395368070953 -0.010954930732 -970.240357950523 0.155010120429 -970.396309667120 -0.155951716597 -970.725808650407 -0.329498983287 -970.758863926015 -0.033055275608 -970.771738676958 -0.012874750943 -970.773914828496 -0.002176151537 -970.774116510115 -0.000201681619 -970.774196955660 -0.000080445545 -970.774211631969 -0.000014676309 -970.774213268459 -0.000001636491 -970.774213359556 -0.000000091096 -970.774213376993 -0.000000017437 -970.774213378784 -0.000000001791 -970.774213378900 -0.000000000116 -970.774213378902 -0.000000000002 -970.774213379 17 9.571773814338e+02 -5.906786340021e+03 2.154702862225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=649910968. IVT= 236155 IEndB= 236155 NGot= 939524096 MDV= 299237411 LenX= 299237411 LenY= 299165681 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523375 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=649688215. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.09D+02 7.86D+00. AX will form 138 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.44D+02 1.99D+00. 135 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.44D-01 7.08D-02. 135 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.31D-04 1.05D-03. 80 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.16D-08 1.57D-05. 3 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.66D-12 1.25D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 1.13D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 629 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.084 8.905 248.224 -1.141 2.070 132.934 417.521 27.773 448.680 -5.740 14.007 238.997 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4973.800S 2017-05-19T13:42:01.000+02:00 -18.79780 -18.77395 -18.73199 -14.02238 -13.98064 -10.00466 -9.98701 -9.97627 -9.96978 -9.95572 -9.93682 -9.93237 -9.93182 -9.92517 -9.92396 -9.92225 -9.91499 -9.91283 -9.89894 -9.89683 -9.87800 -0.97423 -0.95435 -0.94074 -0.84782 -0.83475 -0.80478 -0.75634 -0.71737 -0.71014 -0.68593 -0.67849 -0.64983 -0.64317 -0.62400 -0.61385 -0.57768 -0.55474 -0.54317 -0.53216 -0.51480 -0.49795 -0.48942 -0.47069 -0.46133 -0.44042 -0.43831 -0.43144 -0.42792 -0.41865 -0.41095 -0.40202 -0.39750 -0.39420 -0.38562 -0.37487 -0.36862 -0.36601 -0.36262 -0.35400 -0.34765 -0.34661 -0.34178 -0.33681 -0.33283 -0.31154 -0.30864 -0.30762 -0.30028 -0.29951 -0.29022 -0.28646 -0.28283 -0.26972 -0.25951 -0.24383 -0.24019 -0.22118 -0.21688 -0.21179 -0.20167 -0.15591 -0.07300 -0.05508 -0.05371 -0.00811 0.02083 0.03611 0.04930 0.05379 0.05602 0.07163 0.07642 0.08028 0.08722 0.08809 0.10133 0.10604 0.11053 0.11683 0.12098 0.12158 0.12766 0.13110 0.14313 0.14533 0.14644 0.15141 0.15866 0.16049 0.16484 0.16858 0.17282 0.17811 0.17835 0.18167 0.18616 0.18838 0.19345 0.20239 0.20476 0.20942 0.21361 0.21514 0.21972 0.22890 0.23136 0.23752 0.24043 0.24249 0.25129 0.25860 0.26564 0.27407 0.27818 0.29088 0.29557 0.29784 0.30436 0.31191 0.31531 0.31647 0.32587 0.32913 0.33305 0.33575 0.34555 0.35015 0.35668 0.36866 0.37073 0.37290 0.38178 0.38440 0.39387 0.40205 0.40453 0.41338 0.41690 0.41878 0.42304 0.42810 0.43944 0.44023 0.44916 0.45666 0.45746 0.46712 0.47201 0.47333 0.48002 0.48982 0.50342 0.51169 0.53552 0.54160 0.54702 0.55399 0.57297 0.58639 0.59034 0.59552 0.61074 0.61917 0.64947 0.68193 0.69217 0.72619 0.74368 0.75411 0.77437 0.81090 0.83221 0.83878 0.84409 0.86344 0.86954 0.87210 0.88332 0.89371 0.90131 0.91303 0.92292 0.93383 0.94831 0.95174 0.95728 0.97022 0.97599 0.98680 0.99896 1.00449 1.01921 1.04393 1.05257 1.06655 1.07438 1.08562 1.09109 1.09454 1.10103 1.11404 1.12138 1.13194 1.13344 1.14659 1.16269 1.17042 1.18418 1.19110 1.20006 1.20622 1.21650 1.23137 1.24044 1.29637 1.30834 1.37424 1.39288 1.43270 1.53706 1.59148 1.69520 1.74943 1.78755 7.81427 22.26503 22.47391 22.51442 22.52933 22.54161 22.55379 22.55974 22.56991 22.58494 22.61934 22.64076 22.65402 22.66826 22.67899 22.68260 22.77730 31.50437 31.55949 41.54016 41.56422 41.58947 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 O O O N N 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 H H H H 0.024695 -0.281070 -0.315675 -0.286868 -0.129000 -0.329140 -0.000340 -0.460272 -0.474070 -0.365213 -0.466489 -0.328883 -0.697093 0.135821 0.043504 0.391257 0.218367 -0.429612 -0.374522 -0.174086 -0.507281 -0.521524 0.237878 0.205384 0.213501 0.220911 0.223135 0.229136 0.174636 0.237546 0.252820 0.230885 0.179363 0.342834 0.211246 0.225612 0.218310 0.257036 0.252413 0.234912 0.232460 0.241042 0.275057 0.228832 0.202544 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 Br O O O N N C C C C C C C C C C C C C C C C 0.024695 -0.281070 -0.315675 -0.286868 -0.129000 0.013694 0.237538 -0.041388 -0.030024 0.038559 0.023877 0.081366 -0.041925 0.135821 0.043504 0.391257 0.218367 -0.429612 -0.117486 0.078327 0.201133 0.184909 0.00000 1.99282947e-01 -6.29191676e-01 7.50670754e-01 2.77083798e+02 8.90507161e+00 2.48223629e+02 -1.14133794e+00 2.07017186e+00 1.32934416e+02 -9.4811 -4.0580 -2.0152 0.0004 0.0007 0.0009 11.0130 21.4701 29.3548 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6238 21.2297 29.3208 45.5186 58.8853 62.6334 66.3828 71.4515 84.1086 104.0359 119.0120 140.1099 143.6215 155.4182 158.2526 190.6871 196.4827 209.8091 232.7420 242.8616 258.0906 271.0003 278.9615 293.6471 340.0274 344.7457 348.7863 370.5374 422.0133 429.5793 482.8487 503.8293 538.5492 560.4889 567.9101 602.5871 607.9682 612.4486 662.8332 702.1273 718.6875 784.6963 790.7134 792.7668 820.5707 826.6350 829.9150 856.6816 879.3115 902.7107 933.2708 942.9702 948.9584 958.8324 974.7796 1007.6270 1010.7990 1029.6910 1071.9894 1090.6858 1095.5801 1103.4899 1108.6903 1111.6633 1121.4569 1145.5474 1149.2213 1152.4460 1155.2470 1162.9228 1190.3159 1191.5062 1205.1221 1226.9197 1229.1150 1247.9846 1263.7579 1280.2376 1294.8214 1298.7113 1310.3682 1338.0927 1338.3806 1342.1707 1356.0796 1364.5523 1378.0276 1387.6113 1407.4655 1436.5419 1438.6970 1443.1980 1449.8712 1458.4836 1462.8947 1464.9673 1467.6233 1472.7667 1475.4782 1484.3368 1485.9013 1495.6916 1507.0530 1549.8218 1574.5865 1591.7549 2835.5681 2843.7615 2913.5116 2963.7789 2973.1417 2983.8314 2994.8522 3010.4853 3021.5411 3023.0483 3035.5534 3051.7709 3071.2259 3076.4399 3079.1554 3082.8919 3088.8485 3092.1664 3126.4247 3127.5212 3155.9739 3176.5642 3519.6383 3.8335 4.2896 4.6696 3.7897 4.2076 2.7629 3.1885 4.7167 3.0188 3.2269 3.5574 4.6924 1.1269 1.5683 1.3946 3.9323 4.1066 3.3146 2.3973 1.6129 8.7319 2.9776 3.6211 4.6036 4.4885 2.8513 4.8647 3.4912 3.3863 4.4795 3.6784 4.4438 6.4149 3.3776 3.2772 2.6283 1.2612 5.2401 4.3162 6.9272 5.0485 3.7590 1.5309 1.9712 1.8266 1.8147 3.4197 6.2134 2.3114 1.9741 2.2779 4.0246 1.6703 2.0652 2.2208 2.3538 2.5381 4.2354 2.1271 2.2029 1.9984 2.4361 1.2914 1.2442 2.0852 1.6379 1.7819 1.3566 1.4712 1.5108 1.8933 2.0060 2.6225 1.3562 4.0383 1.3045 2.4259 1.2174 1.2736 1.3519 1.2949 7.0936 1.3929 1.4156 1.4710 3.4187 1.3183 1.2976 1.5679 1.2317 1.1352 1.6333 1.0978 1.0592 1.0846 1.0579 1.0457 1.0649 1.0908 1.0565 1.0699 1.0918 1.7816 6.9740 8.1806 6.7071 1.0721 1.0710 1.0835 1.0339 1.0311 1.0354 1.0604 1.0645 1.0605 1.0875 1.0877 1.1012 1.1045 1.0992 1.0989 1.1047 1.1004 1.1044 1.1037 1.1023 1.0882 1.0974 1.0783 0.0003 0.0011 0.0024 0.0046 0.0086 0.0064 0.0083 0.0142 0.0126 0.0206 0.0297 0.0543 0.0137 0.0223 0.0206 0.0842 0.0934 0.0860 0.0765 0.0560 0.3427 0.1288 0.1660 0.2339 0.3058 0.1997 0.3487 0.2824 0.3553 0.4870 0.5053 0.6646 1.0962 0.6252 0.6227 0.5623 0.2747 1.1580 1.1173 2.0121 1.5364 1.3637 0.5639 0.7299 0.7246 0.7306 1.3877 2.6867 1.0530 0.9478 1.1690 2.1085 0.8862 1.1186 1.2433 1.4081 1.5279 2.6458 1.4402 1.5440 1.4133 1.7478 0.9352 0.9059 1.5451 1.2663 1.3866 1.0615 1.1568 1.2038 1.5805 1.6779 2.2440 1.2028 3.5945 1.1971 2.2827 1.1756 1.2580 1.3434 1.3100 7.4832 1.4700 1.5025 1.5938 3.7505 1.4749 1.4721 1.8300 1.4976 1.3844 2.0043 1.3596 1.3275 1.3676 1.3376 1.3271 1.3609 1.3992 1.3715 1.3917 1.4391 2.3840 9.8695 11.9500 10.0124 5.0791 5.1031 5.4188 5.3507 5.3699 5.4315 5.6034 5.6844 5.7043 5.8557 5.9053 6.0425 6.1382 6.1296 6.1388 6.1859 6.1857 6.2216 6.3563 6.3526 6.3859 6.5245 7.8702 0.2309 0.0640 0.5558 0.0520 4.5253 0.6546 2.4790 1.6219 7.7691 8.9364 2.7430 1.4902 0.3651 0.4120 0.7646 8.0186 3.3211 3.4525 1.2925 3.1984 0.0126 10.9945 0.6880 2.0493 17.3938 2.4441 3.9541 2.1865 0.5612 23.3411 7.4461 12.6703 12.1111 4.8950 1.6662 1.6427 114.2233 20.7033 23.2600 3.9437 18.0311 3.1788 6.8240 9.9621 10.2670 28.3785 7.2472 4.8608 2.9193 4.6826 17.8748 35.3055 13.1352 1.5216 13.7627 12.6260 45.0617 69.4796 28.6525 3.0089 20.5863 18.3247 13.8006 0.3633 5.6075 0.5818 29.8780 1.5521 1.4046 19.0147 48.9919 22.4971 39.4192 5.8709 46.9308 23.0652 153.9762 11.6574 15.4660 6.0933 0.4986 2.2994 6.6895 3.8891 17.1908 38.3854 1.5452 22.0918 19.2962 8.4433 21.4928 69.6938 20.3767 18.6899 4.0912 17.4218 10.4393 11.0162 1.6850 10.9622 4.3575 11.5700 262.9851 24.4569 24.1829 195.3913 54.7311 177.0615 48.3617 89.8950 43.4332 34.7170 49.5020 24.9541 34.4576 18.7677 56.0146 27.2586 32.5559 22.5707 50.3053 47.1129 43.4442 8.6106 21.0149 19.6388 2.2696 4.6927 33.5416 35 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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