Gaussian 09 GINC-KIMIK2022 CBGUSER 000103180 EM64L-G09RevD.01 30-Jul-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 486.1478999999997 0 1 AuxInfo=1/0/N:23,24,19,21,18,20,16,28,22,25,32,30,31,13,15,29,14,17,27,26,1,8,9,10,12,11,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,28.1,29.1,30.1,31.1/rA:50BrOOO1O1O1O1NN2N2NNC3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s8s13;s13;s8;s9s15;s14;s13;s17s18;s15;s2s16;s19;s21s23;s2;s10;s11s26;s3s25;s1s26;s27;s12s30;s29s31;s8;s16;s16;s18;s19;s20;s21;s22;s22;s23;s24;s25;s25;s28;s28;s30;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23527.inp" -scrdir="/scratch/" chk=000103180.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 000103180 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 79 16 16 16 16 16 16 14 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 R51 R52 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 13 14 15 15 16 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 26 26 27 28 28 29 30 30 31 32 29 22 25 28 50 11 11 12 12 14 16 33 10 17 26 27 31 14 15 19 18 17 21 22 34 35 20 20 36 23 37 38 24 39 40 41 24 42 43 28 44 45 27 29 30 46 47 32 31 48 32 49 1.8981 1.422 1.4208 1.4225 0.9724 1.2533 1.2532 1.2548 1.2547 1.4166 1.4269 1.0106 1.2518 1.4033 1.4054 1.4232 1.42 1.4044 1.4152 1.4045 1.3951 1.4044 1.4044 1.5192 1.0961 1.0967 1.3951 1.3917 1.0856 1.3951 1.0852 1.0875 1.3952 1.0878 1.0969 1.0962 1.3917 1.0861 1.0861 1.5166 1.0962 1.0955 1.3948 1.3949 1.3948 1.0938 1.0946 1.3948 1.3948 1.0882 1.3949 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 22 28 14 14 16 10 9 4 4 5 6 6 7 14 14 15 8 8 13 13 13 17 8 8 8 22 22 34 9 9 15 14 14 20 13 13 23 17 17 18 15 15 24 2 2 2 16 16 40 19 19 24 21 21 23 2 2 2 28 28 44 10 10 27 11 11 26 3 3 3 25 25 46 1 1 26 27 27 31 12 12 30 29 29 31 2 3 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 25 50 16 33 33 17 26 5 27 27 7 31 31 15 19 19 13 18 18 17 21 21 22 34 35 34 35 35 15 20 20 20 36 36 23 37 37 18 38 38 24 39 39 16 40 41 40 41 41 24 42 42 23 43 43 28 44 45 44 45 45 27 29 29 26 30 30 25 46 47 46 47 47 26 32 32 31 48 48 30 32 32 31 49 49 111.506 107.0323 122.6893 119.1431 118.1328 109.798 109.7766 122.2785 118.8577 118.8638 122.0372 118.9806 118.9822 119.2768 121.4442 119.2789 121.582 117.7387 120.6793 119.2757 119.2731 121.4512 110.0026 111.0843 110.0199 108.1349 108.4277 109.1076 121.5706 117.7545 120.6749 120.04 122.9924 116.9659 120.673 122.966 116.3609 120.0532 122.8458 117.078 120.6822 121.3737 117.9441 109.4515 109.5081 109.5022 110.2562 109.4083 108.6977 120.0501 119.9946 119.9553 120.0426 119.9572 120.0002 109.0454 108.9671 109.8861 109.6806 109.8715 109.3732 119.6217 120.3792 119.9991 121.1622 118.8308 120.007 109.0414 108.8875 107.8077 110.8199 110.6455 109.5679 121.6746 118.3292 119.9962 119.9938 118.824 121.1822 119.994 120.005 120.001 120.0029 119.03 120.9671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 22 22 22 50 50 50 16 16 33 33 14 14 14 33 33 33 17 10 10 9 9 4 4 5 5 6 6 7 7 15 15 19 19 14 14 19 19 14 14 15 15 8 8 13 13 13 13 21 21 13 13 17 17 8 8 8 34 34 34 35 35 35 9 9 15 15 14 14 36 36 13 13 37 37 15 15 39 39 19 19 42 42 2 2 2 44 44 44 45 45 45 10 10 29 29 10 10 27 27 11 11 26 26 1 1 26 26 27 27 48 48 12 12 30 30 2 2 2 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 22 22 22 25 25 25 28 28 28 14 14 14 14 16 16 16 16 16 16 10 17 17 26 26 27 27 27 27 31 31 31 31 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 31 31 31 31 32 32 32 32 16 40 41 28 44 45 25 46 47 13 18 13 18 22 34 35 22 34 35 26 15 20 27 29 26 30 26 30 30 32 30 32 8 18 8 18 17 21 17 21 23 37 23 37 20 36 20 36 9 20 9 20 24 39 24 39 2 40 41 2 40 41 2 40 41 18 38 18 38 17 38 17 38 24 42 24 42 23 43 23 43 21 43 21 43 3 46 47 3 46 47 3 46 47 11 30 11 30 1 32 1 32 31 48 31 48 31 49 31 49 12 32 12 32 29 49 29 49 -179.995 59.0305 -60.0652 179.0377 59.3429 -60.4802 179.9533 -59.0168 59.7793 179.9768 0.0037 -2.2117 177.8152 -178.5879 -58.8948 62.0274 3.5796 123.2727 -115.8051 179.9878 -149.9984 30.0018 89.9989 -90.0798 -89.9819 90.0675 89.9992 -89.9514 0.0027 179.8985 179.9827 -0.1215 -179.972 0.0003 0.025 179.9973 -0.0035 -179.9994 179.9994 0.0035 -179.994 -0.0898 0.003 179.9072 179.9759 -0.5266 0.0026 179.5 -179.9958 0.0039 0.0 179.9997 -0.0115 -179.9543 179.9927 0.0499 -61.5427 58.977 178.4699 176.986 -62.4944 56.9986 58.8088 179.3285 -61.1786 179.9987 1.795 -0.0011 -178.2048 -0.0022 178.3029 -179.5292 -1.2241 -0.0017 179.9765 -179.9119 0.0662 0.013 -179.9815 179.9577 -0.0367 -0.0063 179.9881 -179.9845 0.01 -60.8813 179.2764 57.5282 58.3707 -61.4716 176.7802 178.6276 58.7853 -62.9629 -0.0226 179.9274 -179.9442 0.0058 0.0504 -179.9229 179.9714 -0.0019 179.9389 -0.0589 -0.0123 179.9899 -179.9696 0.0382 0.0046 -179.9876 179.9108 0.015 -0.0914 -179.9873 -179.9069 0.0851 -0.0111 179.9809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 25878 NPrTT= 133581 LenC2= 18340 LenP2D= 55387. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 357 RedAO= T EigKep= 1.88D-04 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00314 0.00429 0.00496 0.01017 0.01054 0.01199 0.01396 0.01411 0.01425 0.01456 0.01478 0.01807 0.01917 0.01935 0.01953 0.01995 0.02001 0.02011 0.02068 0.02077 0.02089 0.02090 0.02117 0.02137 0.02154 0.02157 0.02158 0.02163 0.02164 0.02167 0.02171 0.02175 0.02182 0.02232 0.02298 0.04789 0.04943 0.05434 0.05570 0.05711 0.05835 0.05891 0.05998 0.06202 0.06273 0.08486 0.08959 0.09812 0.11029 0.11051 0.11209 0.12510 0.13480 0.13492 0.13649 0.14989 0.15234 0.15898 0.15964 0.15990 0.16002 0.16003 0.16014 0.16024 0.16346 0.18434 0.21342 0.21561 0.21916 0.21997 0.22022 0.22080 0.22498 0.22596 0.22682 0.23462 0.23904 0.24205 0.24505 0.24645 0.24908 0.24984 0.24999 0.25014 0.25026 0.25045 0.25264 0.25550 0.25887 0.26369 0.30231 0.30785 0.31498 0.33738 0.34028 0.34073 0.34115 0.34143 0.34197 0.34295 0.34406 0.34885 0.35015 0.35054 0.35171 0.35251 0.35266 0.35309 0.35389 0.36032 0.37422 0.38560 0.41108 0.41418 0.41513 0.41772 0.41955 0.42238 0.42397 0.42542 0.42635 0.43006 0.43432 0.43810 0.44338 0.44752 0.45551 0.45765 0.45803 0.45992 0.46203 0.46402 0.46575 0.46714 0.48435 0.49981 0.52380 0.52837 0.65823 0.77474 0.79825 0.81446 0.81625 0.82480 RFO step: Lambda=-1.19891969D-07. 1 2 0.00100605 0.00000086 0.00000044 0.00000004 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 R49 R50 R51 R52 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 A84 A85 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 3.68534 2.77159 2.77935 2.77219 1.86931 2.43997 2.43598 2.44548 2.44532 2.59082 2.77455 1.93556 2.50834 2.62298 2.64061 2.80778 2.78442 2.76497 2.72476 2.70454 2.70047 2.75500 2.70118 2.90017 2.08856 2.09563 2.68876 2.63969 2.06585 2.64374 2.07132 2.06820 2.64305 2.06617 2.10162 2.09629 2.69270 2.06940 2.06897 2.87465 2.09644 2.10111 2.72096 2.70877 2.64315 2.10010 2.09804 2.64397 2.66392 2.06546 2.67343 2.06399 1.97613 1.92173 2.20290 2.09896 1.96589 2.04185 1.98239 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-0.00058 -0.00071 0.00007 -0.00015 0.00022 0.00000 0.00031 0.00023 0.00017 0.00009 -0.00026 -0.00036 -0.00005 -0.00015 -0.00020 -0.00024 -0.00013 -0.00017 0.00004 0.00002 0.00014 0.00012 0.00004 0.00008 0.00006 0.00010 3.68546 2.77164 2.77948 2.77233 1.86930 2.44007 2.43603 2.44546 2.44533 2.59081 2.77458 1.93553 2.50838 2.62282 2.64063 2.80772 2.78450 2.76509 2.72474 2.70459 2.70054 2.75498 2.70118 2.89988 2.08856 2.09566 2.68883 2.63971 2.06587 2.64380 2.07132 2.06823 2.64307 2.06623 2.10171 2.09636 2.69273 2.06940 2.06899 2.87464 2.09650 2.10112 2.72075 2.70874 2.64329 2.10006 2.09806 2.64394 2.66393 2.06545 2.67351 2.06400 1.97590 1.92171 2.20300 2.09868 1.96617 2.04186 1.98243 2.17930 2.04833 2.04985 2.16701 2.05751 2.05866 2.08015 2.13033 2.07271 2.09302 2.10733 2.08283 2.08734 2.08082 2.11498 1.89523 1.93287 1.93014 1.90156 1.91583 1.88807 2.03756 2.16129 2.08434 2.11397 2.09015 2.07892 2.11271 2.11092 2.05954 2.11765 2.05824 2.10730 2.10747 2.06873 2.10695 1.85466 1.92194 1.93313 1.93213 1.91994 1.90197 2.09384 2.09504 2.09431 2.09872 2.09129 2.09317 1.89330 1.92373 1.91350 1.90195 1.92949 1.90193 2.18560 2.07565 2.02192 2.11719 2.01905 2.14517 1.87070 1.93419 1.95629 1.90039 1.90361 1.89770 2.08084 2.06299 2.13866 2.06287 2.12339 2.09671 2.07929 2.07797 2.12590 2.07028 2.12888 2.08389 -3.12883 1.06104 -1.04401 2.95936 0.87829 -1.21527 2.89698 -1.31471 0.80889 -3.10953 0.03437 -0.16948 2.97442 -2.84314 -0.75590 1.33694 0.48696 2.57419 -1.61615 -3.02945 -3.10346 0.04220 0.38712 -2.76021 -2.14609 1.05770 1.10450 -1.97489 -0.00830 3.14004 3.13493 0.00008 -3.13813 0.00119 0.00691 -3.13695 0.00963 -3.12235 -3.13529 0.01591 3.12699 -0.02103 -0.01117 3.12400 3.13260 -0.02725 -0.00671 3.11663 3.13023 -0.01524 -0.02117 3.11655 -0.00964 3.12308 -3.14146 -0.00875 -0.86704 1.21964 -2.96045 -2.97373 -0.88705 1.21604 1.24491 -2.95159 -0.84850 -3.13577 0.00591 0.00999 -3.13152 0.00105 -3.14063 -3.12240 0.01910 -0.00018 -3.14045 -3.13553 0.00738 -0.00180 3.13615 -3.13432 0.00363 0.00682 -3.13112 -3.13609 0.00915 -1.39123 2.79872 0.73031 0.70347 -1.38977 2.82501 2.79332 0.70008 -1.36832 0.12465 -3.08372 -3.01137 0.06345 0.01001 3.11084 -3.13679 -0.03596 3.02816 -0.09139 -0.05012 3.11351 3.09834 -0.02556 -0.00289 -3.12679 -3.12746 0.00719 -0.00756 3.12709 -3.12996 -0.00559 0.01857 -3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000015 0.006231 0.001006 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943244e-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 R47 R48 R49 R50 R51 R52 1 2 2 3 3 4 5 6 7 8 8 8 9 9 10 11 12 13 13 13 14 15 15 16 16 16 17 18 18 19 19 20 21 21 22 22 23 23 24 25 25 25 26 26 27 28 28 29 30 30 31 32 29 22 25 28 50 11 11 12 12 14 16 33 10 17 26 27 31 14 15 19 18 17 21 22 34 35 20 20 36 23 37 38 24 39 40 41 24 42 43 28 44 45 27 29 30 46 47 32 31 48 32 49 1.9502 1.4667 1.4708 1.467 0.9892 1.2912 1.2891 1.2941 1.294 1.371 1.4682 1.0243 1.3274 1.388 1.3974 1.4858 1.4735 1.4632 1.4419 1.4312 1.429 1.4579 1.4294 1.5347 1.1052 1.109 1.4228 1.3969 1.0932 1.399 1.0961 1.0944 1.3986 1.0934 1.1121 1.1093 1.4249 1.0951 1.0949 1.5212 1.1094 1.1119 1.4399 1.4334 1.3987 1.1113 1.1102 1.3991 1.4097 1.093 1.4147 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A84 A85 22 28 14 14 16 10 9 4 4 5 6 6 7 14 14 15 8 8 13 13 13 17 8 8 8 22 22 34 9 9 15 14 14 20 13 13 23 17 17 18 15 15 24 2 2 2 16 16 40 19 19 24 21 21 23 2 2 2 28 28 44 10 10 27 11 11 26 3 3 3 25 25 46 1 1 26 27 27 31 12 12 30 29 29 31 2 3 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 25 50 16 33 33 17 26 5 27 27 7 31 31 15 19 19 13 18 18 17 21 21 22 34 35 34 35 35 15 20 20 20 36 36 23 37 37 18 38 38 24 39 39 16 40 41 40 41 41 24 42 42 23 43 43 28 44 45 44 45 45 27 29 29 26 30 30 25 46 47 46 47 47 26 32 32 31 48 48 30 32 32 31 49 49 113.2239 110.1072 126.2167 120.2613 112.6373 116.9897 113.5828 124.8654 117.3604 117.4486 124.161 117.8856 117.9533 119.1834 122.0564 118.7599 119.9185 120.7414 119.34 119.5922 119.2193 121.1863 108.5854 110.7436 110.592 108.9476 109.7723 108.1805 116.7439 123.8284 119.4273 121.1226 119.7584 119.1111 121.0484 120.9406 118.0099 121.3291 117.9351 120.7358 120.7499 118.5255 120.7226 106.2707 110.117 110.7533 110.7012 110.0 108.9833 119.9689 120.0341 119.997 120.2477 119.822 119.93 108.4806 110.22 109.6386 108.9732 110.5464 108.9736 125.2319 118.9251 115.8423 121.3004 115.6884 122.9101 107.1881 110.828 112.0843 108.8796 109.0673 108.7268 119.2291 118.1958 122.5354 118.1978 121.6567 120.1333 119.1349 119.0626 121.8013 118.6234 121.9701 119.3988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 22 22 22 50 50 50 16 16 33 33 14 14 14 33 33 33 17 10 10 9 9 4 4 5 5 6 6 7 7 15 15 19 19 14 14 19 19 14 14 15 15 8 8 13 13 13 13 21 21 13 13 17 17 8 8 8 34 34 34 35 35 35 9 9 15 15 14 14 36 36 13 13 37 37 15 15 39 39 19 19 42 42 2 2 2 44 44 44 45 45 45 10 10 29 29 10 10 27 27 11 11 26 26 1 1 26 26 27 27 48 48 12 12 30 2 2 2 2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 8 9 9 9 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 22 22 22 25 25 25 28 28 28 14 14 14 14 16 16 16 16 16 16 10 17 17 26 26 27 27 27 27 31 31 31 31 14 14 14 14 15 15 15 15 19 19 19 19 18 18 18 18 17 17 17 17 21 21 21 21 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 27 27 27 27 29 29 29 29 30 30 30 30 32 32 32 32 31 31 31 31 32 32 32 16 40 41 28 44 45 25 46 47 13 18 13 18 22 34 35 22 34 35 26 15 20 27 29 26 30 26 30 30 32 30 32 8 18 8 18 17 21 17 21 23 37 23 37 20 36 20 36 9 20 9 20 24 39 24 39 2 40 41 2 40 41 2 40 41 18 38 18 38 17 38 17 38 24 42 24 42 23 43 23 43 21 43 21 43 3 46 47 3 46 47 3 46 47 11 30 11 30 1 32 1 32 31 48 31 48 31 49 31 49 12 32 12 32 29 49 29 -179.2111 60.8501 -59.7646 169.486 50.2493 -69.7057 166.0669 -75.2437 46.4282 -178.1558 1.9934 -9.7442 170.405 -162.9432 -43.3613 76.5533 27.8923 147.4742 -92.6112 -173.5661 -177.8186 2.4076 22.1674 -158.1526 -122.9369 60.6151 63.2925 -113.1555 -0.4808 179.9048 179.6159 0.0015 -179.7873 0.0656 0.4111 -179.736 0.5553 -178.8968 -179.6365 0.9115 179.1589 -1.2144 -0.6435 178.9831 179.471 -1.5643 -0.3807 178.584 179.338 -0.8776 -1.221 178.5633 -0.5479 178.9451 -179.9909 -0.4979 -49.6673 69.8912 -169.6044 -170.3656 -50.8072 69.6972 71.3425 -169.0991 -48.5947 -179.654 0.3523 0.5779 -179.4159 0.0552 -179.9512 -178.9161 1.0775 -0.0071 -179.9337 -179.6444 0.429 -0.1081 179.6855 -179.59 0.2036 0.3921 -179.4013 -179.6813 0.5253 -79.6676 160.39 41.8866 40.3496 -79.5928 161.9038 160.0872 40.1448 -78.3585 7.1375 -176.6757 -172.5513 3.6355 0.556 178.2249 -179.7344 -2.0655 173.5157 -5.2156 -2.869 178.3997 177.5336 -1.4506 -0.1582 -179.1423 -179.1927 0.4108 -0.4413 179.1621 -179.3358 -0.325 1.0605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 486.1478999999997 AuxInfo=1/0/N:23,24,19,21,18,20,16,28,22,25,32,30,31,13,15,29,14,17,27,26,1,8,9,10,12,11,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,28.1,29.1,30.1,31.1/rA:50BrOOO1O1O1O1NN2N2NNC3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s8s13;s13;s8;s9s15;s14;s13;s17s18;s15;s2s16;s19;s21s23;s2;s10;s11s26;s3s25;s1s26;s27;s12s30;s29s31;s8;s16;s16;s18;s19;s20;s21;s22;s22;s23;s24;s25;s25;s28;s28;s30;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.735276 0.000000 13.073920 2.798030 0.000000 5.965958 9.865203 11.237008 0.000000 5.965417 10.141290 11.734678 2.195207 0.000000 6.404924 14.875633 16.586859 5.545972 5.545941 0.000000 5.327670 15.069428 17.022211 6.623345 6.622265 2.195244 0.000000 7.901802 2.834920 5.338903 7.687637 7.963476 12.322877 12.351871 0.000000 3.520588 8.278080 10.239071 3.352049 4.050602 6.837005 6.841662 5.606374 0.000000 3.128376 8.787483 10.858578 3.364655 3.364596 6.317406 6.320732 6.106474 1.251850 0.000000 5.337803 10.156604 11.747761 1.253294 1.253235 4.994305 5.976677 7.848662 3.276856 2.825912 0.000000 5.269053 14.329362 16.182488 5.502682 5.501977 1.254779 1.254711 11.682625 6.153015 5.615055 4.863411 0.000000 6.086742 5.057886 7.170559 6.290997 7.006087 10.557101 10.446230 2.462271 3.731049 4.563566 6.537884 9.851261 0.000000 6.621011 4.171907 6.468765 6.424090 6.783686 10.936074 10.955639 1.416564 4.191333 4.739181 6.564552 10.285962 1.404399 0.000000 4.943037 6.393020 8.408693 5.245343 6.102185 9.216189 9.079903 3.743760 2.450569 3.439047 5.470185 8.495282 1.415211 2.432914 0.000000 8.707937 2.401859 4.974716 8.207391 8.178668 12.919728 13.053995 1.426853 6.446810 6.739442 8.278261 12.333838 3.780071 2.495159 4.927941 0.000000 4.356576 6.894328 8.936175 4.182974 4.761228 8.206647 8.212973 4.204588 1.403297 2.174026 4.222334 7.535108 2.432921 2.788785 1.404423 5.091458 0.000000 6.190665 4.925241 7.156247 5.591666 5.615401 10.095088 10.241921 2.406820 3.677386 3.921482 5.570501 9.502881 2.432734 1.395142 2.808539 2.836740 2.414074 0.000000 6.956455 4.980874 6.939410 7.448681 8.339217 11.616040 11.402033 2.878965 4.883273 5.815195 7.792861 10.877965 1.404483 2.450070 2.433013 4.305690 3.712252 3.723877 0.000000 5.091064 6.268349 8.377352 4.404957 4.458811 8.708429 8.869093 3.689627 2.395581 2.555048 4.292116 8.114201 2.808412 2.413974 2.432641 4.228082 1.395073 1.391713 4.212825 0.000000 4.851141 7.411843 9.282514 5.631210 6.796528 9.093024 8.799580 4.894864 2.871876 4.010286 5.955066 8.325042 2.432837 3.712077 1.404363 6.183481 2.450070 4.212831 2.788785 3.723734 0.000000 10.045799 1.421996 4.102120 9.661751 9.675408 14.426852 14.527960 2.413903 7.880575 8.223805 9.778960 13.828555 4.864140 3.770262 6.155004 1.519223 6.499593 4.334044 5.018695 5.724667 7.294963 0.000000 6.882296 6.241999 7.984052 7.713045 8.845638 11.504732 11.167453 4.274022 5.098090 6.158595 8.127049 10.732267 2.432702 3.723779 2.808519 5.700785 4.212871 4.865379 1.395109 5.060426 2.414007 6.369760 0.000000 5.912762 7.348284 9.094732 6.901375 8.160528 10.309489 9.923528 5.107667 4.266941 5.392493 7.310367 9.524583 2.808493 4.212821 2.432753 6.506061 3.723887 5.060552 2.414053 4.865337 1.395161 7.386608 1.391696 0.000000 12.020718 1.420844 2.393971 11.269793 11.550297 16.290199 16.454993 4.143980 9.658189 10.180076 11.575935 15.732342 6.313206 5.518320 7.686850 3.685578 8.267287 6.318804 6.040188 7.670630 8.624349 2.349946 7.204663 8.415400 0.000000 2.886030 10.167813 12.168296 3.192202 3.192362 4.941077 4.941133 7.496697 2.175497 1.405386 2.454660 4.209693 5.828906 6.115744 4.582830 8.137652 3.440406 5.312651 7.002290 3.932658 4.844118 9.625935 7.163544 6.209541 11.564681 0.000000 4.184878 10.774858 12.565519 2.306043 2.306065 4.121567 4.721339 8.253640 3.033175 2.420432 1.423162 3.714086 6.687674 6.892998 5.465304 8.806007 4.270759 5.989797 7.889566 4.611811 5.742000 10.314589 8.070310 7.107861 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12.354448 1.439872 0.000000 13.468913 2.428088 1.466980 12.090435 11.368899 16.911048 17.437725 4.886634 10.210117 11.114388 11.941633 16.549462 6.557819 6.131643 7.976711 4.812313 8.873010 7.268665 5.881335 8.532362 8.661127 3.758925 6.788316 8.150285 1.521200 12.399779 12.811299 0.000000 1.950200 11.431581 13.947229 4.718511 4.370244 4.791922 4.167103 8.761672 3.572167 2.438203 3.817126 3.764891 7.230300 7.438397 5.980499 9.425598 4.738317 6.472713 8.446657 5.092807 6.240050 10.858707 8.611504 7.603273 12.839298 1.433419 2.434594 13.539620 0.000000 4.777583 12.368026 14.615759 2.949125 3.353749 2.766440 3.645577 9.765020 4.173323 3.793842 2.442478 2.486125 7.741810 8.398321 6.321226 10.716555 5.542956 7.801357 8.655986 6.443543 5.975409 12.105877 8.395788 7.120955 13.740002 2.493597 1.398696 14.175346 2.828088 0.000000 4.213193 13.191531 15.550174 4.310642 4.548690 2.372628 2.373397 10.540075 4.953282 4.243722 3.738987 1.473450 8.668188 9.174386 7.273740 11.377497 6.314889 8.413016 9.687058 7.018974 7.085607 12.795397 9.531913 8.297793 14.583680 2.847970 2.409753 15.122858 2.419798 1.409686 0.000000 2.887781 12.779347 15.256050 5.056446 4.978474 3.649209 2.768820 10.107638 4.735525 3.736394 4.296037 2.489508 8.464486 8.769137 7.149297 10.807722 5.999573 7.847189 9.614301 6.459103 7.220270 12.239905 9.648096 8.529952 14.184630 2.483847 2.816290 14.845876 1.399129 2.467901 1.414717 0.000000 9.460070 2.169428 4.781291 8.454963 7.771198 13.045803 13.437640 1.024257 6.210263 7.088584 8.204485 12.598246 2.651007 2.084247 4.079164 2.088648 4.849407 3.359469 2.560333 4.537868 5.040329 2.471627 3.909836 4.976677 3.454139 8.394580 8.908164 4.082657 9.503877 10.290404 11.154544 10.818339 0.000000 8.367973 3.359706 6.125300 9.466925 8.490429 13.262223 13.154478 2.127603 6.469384 6.843278 8.900791 12.553727 4.195771 2.785110 5.199580 1.105218 5.158040 2.772631 4.934438 4.105760 6.544747 2.162944 6.315482 7.012685 4.588481 8.239919 9.166755 5.782190 8.998173 10.543988 11.082506 10.395198 2.947838 0.000000 9.136546 2.741749 4.969294 9.543711 8.305979 13.544186 13.625547 2.128568 6.826536 7.290008 8.945119 12.933695 4.292647 2.981102 5.391780 1.108957 5.494546 3.210468 4.866749 4.546268 6.669918 2.176364 6.236544 7.024362 4.099019 8.649797 9.413656 4.957607 9.542013 10.802051 11.468745 10.911125 2.671047 1.793355 0.000000 6.429153 4.940412 7.556614 7.753947 6.591474 11.237686 11.103965 2.682415 4.628385 4.830502 7.025873 10.508212 3.489427 2.188151 3.959440 2.626996 3.439702 1.093201 4.713049 2.152242 5.388561 4.113795 5.939855 6.220387 6.349442 6.211456 7.181177 7.292633 6.958834 8.542357 9.040269 8.350294 3.695031 2.171950 2.737807 0.000000 9.702722 3.689755 5.748193 7.493872 7.229223 12.406930 13.067110 2.608871 5.886751 7.013891 7.520783 12.116765 2.205181 2.787596 3.476466 3.958283 4.705572 4.205237 1.096097 4.964309 3.923896 4.273184 2.144516 3.426767 4.610673 8.165375 8.413299 4.827359 9.409408 9.726142 10.737410 10.614968 1.920686 4.672361 4.502518 4.923120 0.000000 4.118056 7.174532 9.739901 5.962261 4.812993 8.837820 8.618499 4.601561 2.714665 2.462156 5.065619 8.051708 3.963347 3.456190 3.469140 5.019349 2.163626 2.170645 5.394188 1.094445 4.674436 6.496580 6.212544 5.909211 8.605602 3.798072 4.906731 9.420128 4.477424 6.208575 6.591300 5.865565 5.496906 4.592284 5.103048 2.488163 6.047087 0.000000 6.641072 8.238605 10.422637 2.581907 3.273193 7.509368 8.440545 5.888022 2.453657 3.715101 2.905202 7.372187 3.460481 4.677689 2.175164 7.206148 2.721608 4.914751 3.921627 4.135507 1.093370 8.295314 3.445019 2.171217 9.442856 4.171479 3.862325 9.741293 5.532908 4.977257 6.128277 6.384066 6.077810 7.360882 7.530382 5.988415 5.017248 4.820541 0.000000 10.445604 2.123660 4.892135 10.751694 10.096177 14.987838 15.050189 2.786266 8.079324 8.706973 10.428913 14.373224 4.977085 3.992437 6.280863 2.190621 6.723255 4.694018 5.046735 6.020870 7.368883 1.112128 6.338526 7.395536 2.728180 10.086429 10.870402 4.159108 10.954504 12.251770 12.909852 12.330715 2.794147 2.455517 3.099543 4.460852 4.338237 6.722333 8.348342 0.000000 10.924466 2.129480 4.218768 11.528051 10.536220 15.639774 15.650147 3.398718 8.779296 9.283997 11.053676 14.997219 5.847958 4.651924 7.131657 2.179547 7.410253 5.112641 6.052620 6.504883 8.324075 1.109308 7.406935 8.443458 2.728184 10.676409 11.496069 4.047330 11.509939 12.890397 13.523811 12.902029 3.514716 2.567016 2.444870 4.600232 5.348860 7.072158 9.279823 1.808319 0.000000 10.367247 6.029467 7.581170 6.629693 6.972850 11.764135 12.786259 4.959606 6.156532 7.460834 7.061196 11.709623 3.455096 4.695402 3.942332 6.376278 5.400186 5.937131 2.165647 6.218382 3.437595 6.720423 1.095078 2.188566 6.729942 8.310080 8.167652 6.613219 9.654301 9.300443 10.474416 10.653489 4.373561 7.014132 6.860028 6.868686 2.461956 7.289896 4.348014 6.695534 7.797405 0.000000 9.090180 7.979632 9.769322 4.368886 5.271779 9.460366 10.663404 6.219905 4.860668 6.168055 5.072483 9.529950 3.943773 5.406607 3.448920 7.682064 4.676030 6.217088 3.434816 5.919115 2.162861 8.407422 2.187658 1.094853 8.913269 6.668019 6.224802 8.926186 8.019919 7.177895 8.415367 8.807898 5.990225 8.101602 8.093765 7.294525 4.322886 6.829757 2.501728 8.397419 9.478626 2.518685 0.000000 13.030063 2.126450 2.486918 12.709389 11.875349 17.229555 17.475949 4.718860 10.350306 11.066671 12.413354 16.713387 6.914386 6.089034 8.336686 4.062457 8.963982 6.949335 6.603172 8.325598 9.280885 2.650129 7.758120 9.033120 1.109388 12.430581 13.069358 2.154567 13.410379 14.464217 15.250326 14.777517 4.266703 4.774021 4.282465 6.685956 5.623856 9.063895 10.334726 2.988772 2.451874 7.811223 9.942560 0.000000 12.696777 2.120989 3.360136 11.941504 11.417147 16.609310 16.946441 4.318064 9.754844 10.599746 11.804516 16.144807 6.158455 5.608712 7.586506 4.149058 8.400544 6.686081 5.615088 7.980695 8.371169 2.793574 6.639078 7.968189 1.111860 11.930920 12.496363 2.176581 12.961704 13.869285 14.701408 14.299322 3.668050 4.843973 4.729333 6.659371 4.580445 8.837493 9.447521 2.608130 3.215139 6.578613 8.809684 1.808057 0.000000 14.406604 3.365040 2.132234 12.907090 12.304593 17.795782 18.353227 5.817591 11.108582 12.048812 12.829863 17.454426 7.402828 7.057886 8.821136 5.765379 9.781935 8.234963 6.608885 9.491015 9.423941 4.584895 7.404839 8.806544 2.154798 13.327310 13.717723 1.111327 14.474244 15.072280 16.035103 15.774663 4.978990 6.677725 5.995421 8.277225 5.523729 10.398458 10.513287 4.795772 4.827439 7.099038 9.515648 2.613831 2.381913 0.000000 13.012027 2.527938 2.146936 11.201181 10.558451 16.111550 16.744590 4.513931 9.523543 10.503922 11.117117 15.810304 5.843302 5.626064 7.226729 4.763912 8.228591 6.867017 5.031130 8.040696 7.794507 3.976553 5.829818 7.198842 2.156415 11.742414 12.058437 1.110236 12.941248 13.400866 14.405685 14.211525 3.593965 5.792382 4.933887 7.047503 3.988452 8.989506 8.872218 4.370572 4.507470 5.600264 7.928810 3.054946 2.629780 1.805529 0.000000 5.870253 12.896478 15.027661 2.802841 3.551381 2.433888 3.981958 10.352495 4.862849 4.694917 2.650058 2.697507 8.214625 8.999548 6.790429 11.381358 6.196921 8.527824 8.996934 7.212755 6.244038 12.740586 8.585177 7.248804 14.242095 3.487587 2.180751 14.580143 3.920940 1.092995 2.174589 3.452994 10.797241 11.289941 11.455318 9.326912 10.080481 7.080863 5.196903 12.901495 13.560614 9.411639 7.152437 15.012454 14.372761 15.455634 13.750416 0.000000 3.005351 13.594209 16.119623 6.125239 6.040773 3.972540 2.423149 10.925645 5.703087 4.620773 5.386561 2.687760 9.392638 9.611040 8.113753 11.543440 6.912212 8.612219 10.577258 7.247393 8.242828 12.974896 10.655890 9.559966 14.999565 3.480157 3.908120 15.720380 2.183746 3.446325 2.170571 1.092219 11.679159 11.056101 11.648287 9.027796 11.557768 6.557704 7.426669 13.043124 13.591957 11.668853 9.849786 15.551015 15.105187 16.652658 15.124042 4.338288 0.000000 14.319075 3.771681 0.989196 12.727763 11.758312 17.506391 18.120024 6.001134 11.026854 11.894256 12.506817 17.198604 7.567158 7.138653 8.898997 5.843007 9.734016 8.162863 6.960485 9.375185 9.558131 5.066352 7.793688 9.073167 3.269160 13.132163 13.461612 2.031814 14.302802 14.802872 15.794815 15.578497 5.283149 6.878645 5.603094 8.137978 6.020150 10.205968 10.590331 5.758671 5.132546 7.620332 9.806114 3.462860 4.149294 2.509959 2.356288 15.152339 16.474698 0.000000 0.2427103 0.0400161 0.0354065 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= 320 321 321 321 322 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25878 NPrTT= 133581 LenC2= 18240 LenP2D= 55099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 357 RedAO= T EigKep= 2.09D-04 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 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= 318 318 321 321 321 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1508.55013371323 -1508.44892364536 0.101210067865 -1498.38374154914 10.065182096226 -1508.15468531305 -9.770943763917 -1506.97911006696 1.175575246096 -1509.20628166938 -2.227171602423 -1509.21675665441 -0.010474985030 -1509.21620231808 0.000554336331 -1509.23271261124 -0.016510293164 -1509.24611485554 -0.013402244291 -1509.24654733935 -0.000432483812 -1509.24660626327 -0.000058923924 -1509.24663102104 -0.000024757772 -1509.24663586409 -0.000004843043 -1509.24663767000 -0.000001805915 -1509.24663771322 -0.000000043222 -1509.24663775729 -0.000000044066 -1509.24663777333 -0.000000016043 -1509.24663781194 -0.000000038608 -1509.24663783383 -0.000000021886 -1509.24663783581 -0.000000001982 -1509.24663783590 -0.000000000091 -1509.24663783598 -0.000000000079 -1509.24663784 23 1.496134889410e+03 -9.375687897202e+03 3.443077446004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 405281 IEndB= 405281 NGot= 939524096 MDV= 939263262 LenX= 939263262 LenY= 939135372 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. 5.05539149e+00 1.42900589e+00 9.72542383e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 8 8 8 8 8 8 7 7 7 7 7 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 0.009324541 0.011448007 0.009234150 -0.018079835 0.004789268 -0.022880562 -0.008534866 -0.028268671 -0.000373423 0.013575677 0.015829721 -0.044287616 -0.000044531 -0.036847813 0.033457876 -0.013958857 -0.039777486 -0.029878272 -0.020381427 0.040650091 0.024162515 -0.039248598 0.022917516 -0.010703429 0.050235495 0.045837654 -0.037348266 -0.048362180 -0.032862718 0.040211273 0.008728013 -0.005091441 -0.003636172 -0.003763372 -0.000005724 -0.000675819 0.006204980 0.012504669 -0.005669254 0.054038909 -0.026774115 0.022262298 -0.005322831 0.005903329 -0.010597643 0.012954642 -0.008408050 0.000918236 -0.007644653 -0.020027957 0.000450989 -0.008269607 -0.011701572 0.004713750 0.005921614 0.018336432 -0.007586379 0.011554276 -0.008358970 0.005770113 -0.006527515 0.020078504 -0.010136112 -0.008005791 -0.005659249 0.009859985 0.021853983 -0.000317962 0.003356743 -0.020739954 0.000658389 -0.003159953 0.015205739 -0.002311094 -0.009506407 0.007544924 -0.006424108 0.006365292 -0.035743419 0.022251912 0.011789464 -0.002566985 0.010293525 0.004578818 -0.017405330 -0.003322688 -0.002508233 0.000825042 -0.018387791 -0.011321834 0.029292077 -0.002570952 0.003589393 -0.002335169 0.014311754 0.010519284 0.005224507 0.002245602 -0.005003069 -0.003914372 -0.003441967 0.007519307 -0.001520346 -0.008800814 -0.001789557 0.005986569 -0.002219967 0.000344907 0.006428821 -0.003056422 0.002393710 -0.007543144 0.000949451 -0.001256869 -0.004821319 -0.004637701 0.001410182 0.001569798 0.008801257 0.009817471 0.001968078 -0.007529337 0.008068326 0.004412500 0.004257651 -0.001468362 -0.002816852 0.004645053 -0.002979010 0.007582504 -0.007077911 0.005224682 0.006430378 0.009272293 0.006416982 0.010922050 0.007899937 0.007609786 -0.002984349 0.014629895 0.001415253 -0.005659280 -0.000859527 -0.002091183 -0.005283171 0.001153639 -0.000577106 0.003692632 -0.004923538 -0.016026255 0.054038909 0.016297534 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1509.31634217192 -1509.31635810101 -0.000015929088 -1509.31635733757 0.000000763441 -1509.31635830965 -0.000000972088 -1509.31635836336 -0.000000053707 -1509.31635841831 -0.000000054952 -1509.31635842675 -0.000000008433 -1509.31635842730 -0.000000000555 -1509.31635842750 -0.000000000197 -1509.31635842754 -0.000000000041 -1509.31635843 10 1.493704786047e+03 -9.320265542985e+03 3.417210919647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 405281 IEndB= 405281 NGot= 939524096 MDV= 939263262 LenX= 939263262 LenY= 939135372 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.801692 -18.800898 -18.800192 -18.795261 -18.795136 -18.778919 -14.212706 -14.207014 -14.060403 -14.054566 -14.045580 -9.993259 -9.987725 -9.987384 -9.984472 -9.984245 -9.983080 -9.974693 -9.974284 -9.973218 -9.951855 -9.951033 -9.948898 -9.943676 -9.939503 -9.933443 -9.932537 -9.931318 -9.925562 -9.921620 -9.914891 -1.109345 -1.103772 -0.972593 -0.956920 -0.952471 -0.948631 -0.944663 -0.903689 -0.844596 -0.815463 -0.785071 -0.776955 -0.765839 -0.751316 -0.730111 -0.711521 -0.702387 -0.693934 -0.687480 -0.659216 -0.657104 -0.622464 -0.607269 -0.582774 -0.577895 -0.573040 -0.562612 -0.548516 -0.531153 -0.519452 -0.502650 -0.494937 -0.493052 -0.489273 -0.482128 -0.479862 -0.470652 -0.465322 -0.462100 -0.457945 -0.448894 -0.440234 -0.436199 -0.424310 -0.422003 -0.419404 -0.416151 -0.413486 -0.404147 -0.400560 -0.398628 -0.394747 -0.392011 -0.384973 -0.377661 -0.372391 -0.369904 -0.362569 -0.361908 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0.359943 0.362218 0.367545 0.370328 0.375257 0.378259 0.382060 0.384861 0.390029 0.391757 0.394850 0.399128 0.401507 0.405327 0.409394 0.418273 0.426484 0.428075 0.433297 0.433509 0.442547 0.450339 0.451217 0.457546 0.460336 0.471576 0.482223 0.492824 0.493298 0.512712 0.519650 0.524429 0.527919 0.534601 0.549204 0.555859 0.558407 0.565606 0.570629 0.573662 0.583664 0.591774 0.598066 0.605179 0.613566 0.619607 0.622283 0.623597 0.633492 0.638823 0.642045 0.651891 0.663260 0.675321 0.680507 0.692972 0.710623 0.712884 0.719485 0.728736 0.731437 0.739523 0.753088 0.759057 0.769389 0.786438 0.793677 0.801109 0.804838 0.817873 0.831714 0.834007 0.838112 0.843518 0.854410 0.865989 0.867700 0.890327 0.909759 0.915111 0.918911 0.927822 0.935111 0.948483 0.953468 0.959619 0.970365 0.974729 0.979237 0.995716 1.007531 1.018586 1.038288 1.046044 1.055202 1.062506 1.076436 1.082979 1.090819 1.095642 1.111310 1.122142 1.129945 1.146993 1.159200 1.184674 1.195176 1.203516 1.224347 1.265726 1.278357 1.302498 1.336149 1.345900 1.368447 1.374845 1.395963 1.427383 1.442996 1.486002 1.520289 1.552803 1.573856 1.625551 1.657529 1.723482 1.730783 1.759945 7.806541 22.232294 22.244410 22.437974 22.465959 22.484825 22.530063 22.545920 22.551420 22.563770 22.569841 22.588743 22.612698 22.633505 22.646127 22.672764 22.692639 22.703355 22.749381 22.755895 22.782975 31.322835 31.353965 31.479059 31.511324 31.584769 41.448843 41.453897 41.483519 41.493801 41.533347 41.563511 29.116743 29.116552 29.118143 29.116811 29.116941 29.119249 22.047501 22.046844 22.045056 22.044842 22.045152 15.955454 15.953729 15.956051 15.958720 15.953449 15.954261 15.958756 15.957576 15.959575 15.952914 15.952832 15.953289 15.953239 15.953037 15.953539 15.953791 15.954347 15.955501 15.955366 15.953531 2.496500 2.489232 2.424206 2.294510 2.594968 2.813305 2.563480 1.892966 1.579928 1.573281 1.550657 1.342622 1.636654 1.722704 1.618847 1.508430 1.630397 1.721113 1.696745 1.999093 1.814884 1.866011 1.548672 1.575215 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.21486 0.78941 1.35513 1.34066 0.95499 0.49691 0.53121 0.20194 0.02768 0.01946 0.01426 1.13237 0.85943 0.94055 0.91733 1.03014 1.33494 1.05077 0.27114 0.46488 0.30396 1.13237 0.85950 0.94607 0.91444 1.34297 1.01848 1.07256 0.52887 0.31302 0.32595 1.13277 0.85880 0.99149 0.93660 1.15918 0.97913 1.14284 0.40134 0.24636 0.35072 1.13278 0.85877 0.99407 0.93168 1.05878 0.97974 1.23920 0.33208 0.24737 0.40895 1.13277 0.85882 0.99154 0.92984 1.33292 1.03724 0.91441 0.43368 0.36467 0.21233 1.13276 0.85882 0.99133 0.92919 1.17609 1.05314 1.05591 0.34955 0.37395 0.28887 1.15909 0.83117 0.81770 0.74425 0.97791 1.09939 1.04258 0.10923 0.34871 0.25973 1.15989 0.83001 0.89812 0.83085 0.95896 0.91753 0.98313 0.06202 0.24377 0.19539 1.15986 0.83007 0.89389 0.84220 0.91018 0.92800 1.03103 0.04650 0.25561 0.19777 1.15968 0.83050 0.89340 0.66176 0.97435 0.94138 0.98455 0.25450 0.07633 0.21124 1.15965 0.83048 0.89313 0.64443 0.99825 0.96858 0.94556 0.17143 0.30372 0.06941 1.17428 0.81382 0.74563 0.48635 0.91816 0.84309 0.86350 -0.23379 0.09784 0.03246 1.17442 0.81387 0.77009 0.34743 0.85013 0.83109 0.87597 -0.02492 0.05893 0.00229 1.17436 0.81372 0.75475 0.49025 0.91114 0.82349 0.86612 -0.26279 0.11871 0.04220 1.17427 0.81424 0.73286 0.63920 0.86983 0.90173 0.87983 0.06838 0.15504 0.13334 1.17429 0.81389 0.76141 0.38117 0.85012 0.86633 0.89025 0.00911 0.17036 0.14329 1.17429 0.81408 0.74454 0.55191 0.91933 0.85111 0.87486 0.06171 0.20881 0.17923 1.17435 0.81403 0.74976 0.53978 0.92913 0.82739 0.86401 0.15452 0.17975 0.13414 1.17439 0.81394 0.75672 0.57368 0.94235 0.80580 0.85740 0.04529 0.16968 0.15859 1.17437 0.81394 0.75581 0.56924 0.97328 0.79802 0.84215 0.18494 0.14852 0.10659 1.17440 0.81418 0.74358 0.62191 0.87853 0.96036 0.74925 0.07469 0.19836 0.06032 1.17441 0.81412 0.75430 0.53920 0.92300 0.81957 0.86362 0.04236 0.18304 0.14892 1.17442 0.81410 0.75661 0.53831 0.91399 0.81704 0.87122 -0.01731 0.19793 0.17283 1.17442 0.81419 0.75088 0.58673 0.72200 0.94047 0.92512 0.04438 0.16339 0.08363 1.17437 0.81385 0.76955 0.34400 0.88242 0.80242 0.89845 0.01109 0.16590 -0.09346 1.17434 0.81390 0.76408 0.34349 0.88409 0.86146 0.83275 -0.11529 0.19920 -0.16114 1.17440 0.81425 0.74570 0.61046 0.94682 0.73278 0.90888 0.18916 0.04816 0.14072 1.17449 0.81388 0.73753 0.77294 0.92988 0.81880 0.78507 0.09696 0.26956 -0.04436 1.17434 0.81398 0.75304 0.60125 0.90666 0.76009 0.96282 0.14597 0.19926 0.18998 1.17436 0.81400 0.76705 0.35354 0.78607 0.85841 0.93936 -0.08456 0.20523 -0.25516 1.17436 0.81399 0.75577 0.55630 0.93357 0.76187 0.92883 0.15178 0.18501 0.11566 0.48606 0.16951 0.51184 0.26740 0.50967 0.24057 0.51623 0.24480 0.52017 0.27662 0.50809 0.21027 0.50880 0.19404 0.51239 0.28157 0.51262 0.27284 0.51573 0.25219 0.51459 0.24285 0.50989 0.26987 0.51278 0.29876 0.51292 0.29423 0.51096 0.28626 0.49999 0.18357 0.50193 0.18974 0.48868 0.15815 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 46 47 48 49 50 Br O O O O O O N N N N N 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 0.053500 -0.305513 -0.454234 -0.199261 -0.183432 -0.208229 -0.209624 -0.389764 -0.079662 -0.095109 0.012298 0.015368 0.258664 0.300705 0.268061 -0.368707 -0.060224 -0.379874 -0.366862 -0.297834 -0.366858 -0.275577 -0.262533 -0.239139 -0.205216 0.231421 0.403132 -0.311346 -0.354752 -0.507381 0.441713 -0.377142 0.344423 0.220754 0.249761 0.238962 0.203220 0.281647 0.297165 0.206041 0.214539 0.232083 0.242552 0.220244 0.188456 0.192847 0.202784 0.316440 0.308323 0.353172 0.00000 6.71624387e+00 3.29873467e-01 1.02910548e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 17.0710 0.8385 2.6157 17.2906 -190.1211 -195.7368 -185.2579 12.8185 -6.1477 -6.7651 0.2508 -5.3649 5.1141 12.8185 -6.1477 -6.7651 1140.3309 6.9462 -91.2961 8.8704 69.1671 -54.4729 144.4757 -8.3018 -45.4117 -19.2043 -31241.2897 -1217.8644 -3293.0152 1362.0704 -453.8713 254.1399 531.5438 289.9552 486.6010 -5169.4660 -4773.7148 -692.6253 323.0291 71.0618 -7.9221 0 -1509.3163584 7.18E-9 2.632E-5 0.1864692,-3.9886554,3.8021862,9.5302187,-4.5706664,-5.0296727 C01 [X(C20H18Br1N5O6)] 6.7162439 0.3298735 1.0291055 @ 0.000017336 -0.000000686 0.000022604 -0.000055780 -0.000052365 -0.000037060 0.000051165 -0.000047765 0.000001690 -0.000001425 0.000044069 -0.000026120 -0.000001582 -0.000020270 -0.000001639 0.000006998 -0.000004520 0.000023833 0.000012522 0.000003892 -0.000003666 0.000017095 -0.000047708 -0.000001327 0.000071531 0.000017208 -0.000034626 0.000003813 -0.000026051 0.000021517 -0.000015295 -0.000025763 0.000040787 -0.000048084 0.000012444 -0.000020114 -0.000021031 -0.000009526 -0.000008048 0.000043644 0.000036753 0.000015501 0.000023111 -0.000005247 0.000013229 0.000056883 0.000048078 0.000013006 -0.000101475 0.000043330 -0.000032550 0.000017626 -0.000018448 0.000019002 0.000011777 -0.000007128 0.000019755 0.000012543 -0.000013367 0.000011459 -0.000017294 -0.000021263 0.000031748 -0.000055171 -0.000006334 -0.000021002 0.000019317 0.000014711 -0.000018084 -0.000008417 0.000006743 -0.000011323 0.000023772 0.000027349 -0.000009669 -0.000053073 0.000026118 -0.000054983 0.000103573 -0.000019455 0.000059383 -0.000020935 0.000060406 -0.000005902 -0.000006947 0.000004042 -0.000012283 -0.000040927 0.000002638 -0.000030437 0.000019218 0.000006912 -0.000018785 0.000007067 -0.000002645 0.000038096 -0.000027500 0.000012117 -0.000014077 -0.000001797 -0.000011756 0.000001730 0.000006583 -0.000014951 -0.000003696 0.000005071 -0.000005795 0.000004843 -0.000000249 0.000003544 -0.000017195 -0.000015685 0.000002563 0.000003268 -0.000021955 0.000004073 -0.000014676 0.000007119 0.000018465 0.000026576 0.000010468 -0.000011530 0.000024359 0.000000087 0.000002110 -0.000008173 -0.000005609 0.000005674 -0.000006147 0.000017887 -0.000018566 0.000010804 -0.000001091 -0.000003186 0.000009007 -0.000004107 -0.000012805 0.000007756 -0.000007300 0.000008175 -0.000013643 -0.000003753 0.000007692 0.000002567 -0.000004682 -0.000002336 0.000001526 -0.000025040 -0.000009640 0.000001175 486.1478999999997 AuxInfo=1/0/N:23,24,19,21,18,20,16,28,22,25,32,30,31,13,15,29,14,17,27,26,1,8,9,10,12,11,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,28.1,29.1,30.1,31.1/rA:50BrOOO1O1O1O1NN2N2NNC3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s8s13;s13;s8;s9s15;s14;s13;s17s18;s15;s2s16;s19;s21s23;s2;s10;s11s26;s3s25;s1s26;s27;s12s30;s29s31;s8;s16;s16;s18;s19;s20;s21;s22;s22;s23;s24;s25;s25;s28;s28;s30;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000103180 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H18BrN5O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 486.1478999999997 0 1 AuxInfo=1/0/N:23,24,19,21,18,20,16,28,22,25,32,30,31,13,15,29,14,17,27,26,1,8,9,10,12,11,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,28.1,29.1,30.1,31.1/rA:50BrOOO1O1O1O1NN2N2NNC3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s8s13;s13;s8;s9s15;s14;s13;s17s18;s15;s2s16;s19;s21s23;s2;s10;s11s26;s3s25;s1s26;s27;s12s30;s29s31;s8;s16;s16;s18;s19;s20;s21;s22;s22;s23;s24;s25;s25;s28;s28;s30;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24832.inp" -scrdir="/scratch/" chk=000103180-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 000103180 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 79 16 16 16 16 16 16 14 14 14 14 14 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 2 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000046 0.078559 0.024207 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.205008e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2900.0334910357 357 835 357 114 114 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 50 50 50 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 0 0 0 0 0 486.1478999999997 AuxInfo=1/0/N:23,24,19,21,18,20,16,28,22,25,32,30,31,13,15,29,14,17,27,26,1,8,9,10,12,11,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,28.1,29.1,30.1,31.1/rA:50BrOOO1O1O1O1NN2N2NNC3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s8s13;s13;s8;s9s15;s14;s13;s17s18;s15;s2s16;s19;s21s23;s2;s10;s11s26;s3s25;s1s26;s27;s12s30;s29s31;s8;s16;s16;s18;s19;s20;s21;s22;s22;s23;s24;s25;s25;s28;s28;s30;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.198025 0.000000 13.848663 3.011559 0.000000 6.405674 10.587901 12.636017 0.000000 5.847424 9.765063 11.674418 2.287301 0.000000 6.530937 15.131954 17.349951 5.184931 5.848602 0.000000 5.406918 15.447086 17.854356 6.521613 6.836034 2.286864 0.000000 8.592189 2.684779 5.443204 8.176722 7.373324 12.528334 12.779369 0.000000 4.364798 8.277295 10.720277 3.327316 2.873273 6.918904 7.248016 5.633244 0.000000 3.098813 9.049094 11.543338 3.958200 3.243796 6.440293 6.409883 6.380425 1.327358 0.000000 5.477975 10.291450 12.378535 1.291178 1.289063 5.025330 6.068500 7.801864 2.663017 3.024341 0.000000 5.368601 14.647788 16.977614 5.309629 5.734637 1.294092 1.294010 12.001133 6.395718 5.716752 4.924527 0.000000 7.530029 4.816443 7.235641 5.849062 5.402645 10.474477 10.982399 2.453880 3.745124 4.819873 5.658083 10.083846 0.000000 7.391474 4.035166 6.671892 6.888178 6.104354 11.160384 11.423280 1.371003 4.262303 5.037381 6.474905 10.633530 1.463157 0.000000 6.518159 6.234824 8.613386 4.473030 4.167674 9.042568 9.599163 3.756494 2.423479 3.629792 4.273237 8.672823 1.441880 2.505445 0.000000 8.993409 2.401603 5.136732 9.383886 8.385807 13.469801 13.538495 1.468230 6.612319 7.146981 8.880816 12.850086 3.850313 2.532591 5.037124 0.000000 5.132588 6.896442 9.386688 4.372403 3.708792 8.297893 8.588672 4.246239 1.388021 2.315329 3.811405 7.767432 2.506105 2.875303 1.457883 5.243154 0.000000 6.212069 5.018601 7.656812 6.782899 5.766755 10.537840 10.570508 2.434074 3.747267 4.178689 6.144687 9.886228 2.496395 1.429028 2.866469 2.969580 2.458147 0.000000 8.865307 4.586701 6.719355 6.406563 6.227370 11.323224 12.020753 2.906693 4.895754 6.080245 6.455607 11.052259 1.431183 2.532185 2.472460 4.367652 3.806191 3.819541 0.000000 4.987008 6.354336 8.932958 5.676769 4.672185 9.164223 9.175419 3.710721 2.479911 2.782960 4.943435 8.492357 2.869079 2.461069 2.487604 4.366393 1.422831 1.396863 4.300077 0.000000 7.120429 7.194726 9.375264 3.629251 3.937521 8.565241 9.414437 4.930124 2.822843 4.149924 3.827689 8.379127 2.476771 3.809845 1.429401 6.303645 2.515310 4.295720 2.828325 3.801876 0.000000 10.400106 1.466662 4.220105 10.612323 9.750486 14.863362 14.966531 2.438717 7.959639 8.569502 10.213427 14.266209 4.847386 3.751612 6.174513 1.534701 6.577846 4.421793 4.981462 5.808518 7.314398 0.000000 9.291226 5.821111 7.676239 5.849214 6.068775 10.936377 11.857854 4.305338 5.089049 6.383935 6.163262 10.809984 2.463913 3.811500 2.847271 5.766367 4.305118 4.960027 1.399009 5.149538 2.448353 6.327914 0.000000 8.500244 7.024625 8.968108 4.489463 5.006952 9.588959 10.603855 5.148476 4.221445 5.548412 4.934303 9.521846 2.848957 4.311835 2.458407 6.605775 3.795440 5.150356 2.445239 4.945893 1.398644 7.380808 1.424913 0.000000 12.588207 1.470770 2.405199 11.853478 11.133079 16.497809 16.844863 4.078991 9.646382 10.455914 11.634074 16.035106 6.080010 5.422334 7.519127 3.756712 8.272346 6.445317 5.629616 7.777849 8.371355 2.452647 6.726154 8.035231 0.000000 2.930534 10.392365 12.826531 3.515154 3.091136 5.060272 5.056138 7.730158 2.280037 1.397351 2.550256 4.321373 6.011566 6.373441 4.700305 8.533088 3.556647 5.566717 7.171106 4.171987 4.883352 9.954509 7.274238 6.244960 11.794762 0.000000 4.250506 10.976241 13.250421 2.374483 2.373828 4.164030 4.782772 8.370086 2.797395 2.519370 1.485814 3.757853 6.384833 7.004050 4.980306 9.320897 4.154164 6.415592 7.358847 5.070408 4.775740 10.709969 7.209592 6.013694 12.354448 1.439872 0.000000 13.468913 2.428088 1.466980 12.090435 11.368899 16.911047 17.437725 4.886634 10.210118 11.114387 11.941634 16.549462 6.557819 6.131643 7.976711 4.812313 8.873010 7.268665 5.881335 8.532362 8.661127 3.758925 6.788315 8.150285 1.521201 12.399779 12.811299 0.000000 1.950199 11.431581 13.947229 4.718512 4.370244 4.791922 4.167104 8.761672 3.572167 2.438204 3.817126 3.764892 7.230300 7.438397 5.980499 9.425598 4.738316 6.472712 8.446657 5.092806 6.240050 10.858707 8.611504 7.603273 12.839298 1.433419 2.434594 13.539620 0.000000 4.777582 12.368025 14.615759 2.949125 3.353748 2.766440 3.645578 9.765019 4.173323 3.793842 2.442478 2.486125 7.741810 8.398320 6.321225 10.716555 5.542956 7.801356 8.655985 6.443542 5.975409 12.105876 8.395788 7.120955 13.740002 2.493596 1.398695 14.175346 2.828088 0.000000 4.213192 13.191531 15.550173 4.310642 4.548690 2.372627 2.373397 10.540075 4.953282 4.243723 3.738986 1.473450 8.668188 9.174386 7.273740 11.377498 6.314889 8.413016 9.687058 7.018974 7.085607 12.795397 9.531913 8.297794 14.583680 2.847970 2.409752 15.122858 2.419799 1.409686 0.000000 2.887780 12.779347 15.256050 5.056446 4.978474 3.649209 2.768821 10.107638 4.735525 3.736395 4.296037 2.489508 8.464486 8.769137 7.149297 10.807722 5.999572 7.847189 9.614300 6.459102 7.220270 12.239905 9.648096 8.529952 14.184630 2.483847 2.816290 14.845875 1.399129 2.467901 1.414717 0.000000 9.460070 2.169427 4.781290 8.454964 7.771199 13.045803 13.437640 1.024257 6.210264 7.088584 8.204486 12.598246 2.651007 2.084248 4.079165 2.088647 4.849408 3.359469 2.560334 4.537868 5.040329 2.471626 3.909836 4.976678 3.454138 8.394580 8.908164 4.082657 9.503878 10.290405 11.154544 10.818339 0.000000 8.367973 3.359706 6.125300 9.466926 8.490429 13.262223 13.154478 2.127603 6.469384 6.843278 8.900792 12.553726 4.195771 2.785111 5.199581 1.105219 5.158041 2.772631 4.934439 4.105760 6.544747 2.162944 6.315482 7.012685 4.588481 8.239919 9.166756 5.782190 8.998173 10.543988 11.082506 10.395198 2.947838 0.000000 9.136546 2.741749 4.969295 9.543711 8.305979 13.544185 13.625547 2.128568 6.826536 7.290007 8.945119 12.933695 4.292647 2.981102 5.391780 1.108957 5.494545 3.210468 4.866749 4.546267 6.669918 2.176364 6.236543 7.024362 4.099019 8.649797 9.413656 4.957608 9.542013 10.802051 11.468745 10.911125 2.671047 1.793354 0.000000 6.429153 4.940412 7.556615 7.753948 6.591474 11.237686 11.103966 2.682415 4.628385 4.830502 7.025873 10.508212 3.489427 2.188151 3.959441 2.626996 3.439702 1.093202 4.713050 2.152243 5.388561 4.113795 5.939855 6.220387 6.349442 6.211457 7.181177 7.292634 6.958834 8.542357 9.040269 8.350294 3.695031 2.171950 2.737807 0.000000 9.702722 3.689755 5.748193 7.493872 7.229223 12.406930 13.067111 2.608872 5.886751 7.013891 7.520783 12.116764 2.205181 2.787597 3.476466 3.958283 4.705573 4.205237 1.096097 4.964309 3.923896 4.273185 2.144515 3.426766 4.610673 8.165375 8.413300 4.827359 9.409408 9.726142 10.737410 10.614968 1.920687 4.672362 4.502519 4.923121 0.000000 4.118057 7.174532 9.739901 5.962262 4.812993 8.837819 8.618499 4.601561 2.714666 2.462156 5.065619 8.051708 3.963347 3.456190 3.469140 5.019349 2.163625 2.170645 5.394188 1.094445 4.674435 6.496580 6.212543 5.909211 8.605602 3.798072 4.906731 9.420128 4.477424 6.208575 6.591300 5.865565 5.496906 4.592284 5.103047 2.488163 6.047087 0.000000 6.641072 8.238604 10.422637 2.581908 3.273194 7.509367 8.440546 5.888022 2.453657 3.715100 2.905202 7.372186 3.460481 4.677688 2.175164 7.206148 2.721609 4.914750 3.921626 4.135507 1.093371 8.295314 3.445019 2.171217 9.442856 4.171479 3.862325 9.741292 5.532908 4.977257 6.128277 6.384066 6.077810 7.360882 7.530382 5.988416 5.017248 4.820541 0.000000 10.445604 2.123660 4.892135 10.751694 10.096177 14.987837 15.050190 2.786266 8.079325 8.706973 10.428914 14.373224 4.977085 3.992438 6.280864 2.190621 6.723255 4.694018 5.046736 6.020870 7.368883 1.112128 6.338526 7.395536 2.728180 10.086429 10.870402 4.159109 10.954504 12.251770 12.909852 12.330715 2.794147 2.455517 3.099544 4.460852 4.338238 6.722333 8.348342 0.000000 10.924467 2.129481 4.218768 11.528051 10.536220 15.639774 15.650148 3.398718 8.779297 9.283997 11.053677 14.997219 5.847959 4.651924 7.131657 2.179547 7.410254 5.112641 6.052621 6.504884 8.324075 1.109309 7.406935 8.443458 2.728184 10.676409 11.496069 4.047330 11.509939 12.890396 13.523812 12.902029 3.514716 2.567016 2.444871 4.600232 5.348861 7.072158 9.279823 1.808319 0.000000 10.367247 6.029467 7.581169 6.629693 6.972850 11.764135 12.786259 4.959607 6.156532 7.460834 7.061196 11.709623 3.455097 4.695403 3.942332 6.376279 5.400186 5.937130 2.165647 6.218382 3.437595 6.720423 1.095078 2.188566 6.729942 8.310080 8.167652 6.613219 9.654301 9.300443 10.474416 10.653489 4.373562 7.014132 6.860029 6.868687 2.461956 7.289896 4.348014 6.695535 7.797406 0.000000 9.090180 7.979631 9.769321 4.368886 5.271779 9.460365 10.663404 6.219905 4.860667 6.168054 5.072483 9.529949 3.943772 5.406606 3.448920 7.682064 4.676030 6.217087 3.434815 5.919114 2.162861 8.407421 2.187658 1.094853 8.913269 6.668019 6.224803 8.926185 8.019919 7.177895 8.415367 8.807897 5.990225 8.101602 8.093764 7.294525 4.322885 6.829756 2.501727 8.397419 9.478626 2.518685 0.000000 13.030063 2.126450 2.486918 12.709389 11.875349 17.229554 17.475950 4.718860 10.350307 11.066670 12.413354 16.713386 6.914386 6.089034 8.336686 4.062456 8.963982 6.949335 6.603173 8.325598 9.280885 2.650129 7.758120 9.033120 1.109388 12.430581 13.069358 2.154568 13.410379 14.464217 15.250326 14.777517 4.266702 4.774021 4.282466 6.685956 5.623856 9.063895 10.334726 2.988772 2.451873 7.811223 9.942559 0.000000 12.696777 2.120988 3.360135 11.941503 11.417146 16.609309 16.946441 4.318063 9.754844 10.599745 11.804515 16.144806 6.158455 5.608712 7.586506 4.149057 8.400544 6.686080 5.615088 7.980694 8.371168 2.793574 6.639077 7.968188 1.111859 11.930920 12.496363 2.176580 12.961703 13.869284 14.701407 14.299322 3.668049 4.843972 4.729333 6.659370 4.580444 8.837493 9.447520 2.608130 3.215139 6.578613 8.809683 1.808057 0.000000 14.406604 3.365040 2.132234 12.907089 12.304593 17.795782 18.353228 5.817591 11.108582 12.048812 12.829863 17.454426 7.402828 7.057886 8.821136 5.765379 9.781936 8.234963 6.608885 9.491016 9.423940 4.584895 7.404838 8.806544 2.154799 13.327310 13.717723 1.111327 14.474244 15.072280 16.035103 15.774663 4.978989 6.677725 5.995422 8.277225 5.523729 10.398458 10.513287 4.795772 4.827440 7.099038 9.515648 2.613831 2.381913 0.000000 13.012028 2.527938 2.146936 11.201181 10.558452 16.111549 16.744590 4.513931 9.523544 10.503922 11.117117 15.810304 5.843302 5.626064 7.226729 4.763912 8.228592 6.867017 5.031130 8.040697 7.794507 3.976553 5.829818 7.198842 2.156415 11.742415 12.058438 1.110236 12.941248 13.400866 14.405685 14.211526 3.593965 5.792382 4.933888 7.047503 3.988452 8.989506 8.872218 4.370572 4.507470 5.600264 7.928809 3.054946 2.629779 1.805528 0.000000 5.870253 12.896478 15.027661 2.802842 3.551381 2.433887 3.981958 10.352496 4.862849 4.694918 2.650058 2.697507 8.214626 8.999548 6.790429 11.381358 6.196922 8.527824 8.996934 7.212755 6.244038 12.740586 8.585177 7.248805 14.242095 3.487587 2.180751 14.580143 3.920941 1.092996 2.174589 3.452994 10.797241 11.289942 11.455318 9.326913 10.080482 7.080863 5.196904 12.901496 13.560614 9.411639 7.152437 15.012454 14.372761 15.455634 13.750417 0.000000 3.005350 13.594208 16.119622 6.125239 6.040772 3.972539 2.423149 10.925645 5.703086 4.620773 5.386560 2.687759 9.392638 9.611040 8.113753 11.543440 6.912212 8.612219 10.577258 7.247393 8.242828 12.974895 10.655890 9.559967 14.999565 3.480157 3.908120 15.720380 2.183746 3.446324 2.170571 1.092219 11.679160 11.056101 11.648286 9.027796 11.557768 6.557704 7.426669 13.043124 13.591958 11.668853 9.849785 15.551015 15.105186 16.652658 15.124042 4.338288 0.000000 14.319076 3.771681 0.989195 12.727764 11.758313 17.506391 18.120025 6.001134 11.026855 11.894256 12.506818 17.198604 7.567159 7.138653 8.898997 5.843007 9.734017 8.162863 6.960485 9.375186 9.558131 5.066353 7.793688 9.073167 3.269160 13.132163 13.461613 2.031815 14.302802 14.802872 15.794815 15.578497 5.283149 6.878646 5.603095 8.137979 6.020150 10.205969 10.590331 5.758672 5.132546 7.620333 9.806114 3.462860 4.149293 2.509959 2.356289 15.152340 16.474698 0.000000 C20H18BrN5O6 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 0 0 0 0 0 486.1478999999997 AuxInfo=1/0/N:23,24,19,21,18,20,16,28,22,25,32,30,31,13,15,29,14,17,27,26,1,8,9,10,12,11,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.2,24.2,28.1,29.1,30.1,31.1/rA:50BrOOO1O1O1O1NN2N2NNC3C3C3CC3C3C3C3C3CC3C3CC3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s4s5;s6s7;;s8s13;s13;s8;s9s15;s14;s13;s17s18;s15;s2s16;s19;s21s23;s2;s10;s11s26;s3s25;s1s26;s27;s12s30;s29s31;s8;s16;s16;s18;s19;s20;s21;s22;s22;s23;s24;s25;s25;s28;s28;s30;s32;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2427103 0.0400161 0.0354065 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= 25878 NPrTT= 133581 LenC2= 18240 LenP2D= 55099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 357 RedAO= T EigKep= 2.09D-04 NBF= 357 NBsUse= 357 1.00D-06 EigRej= -1.00D+00 NBFU= 357 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= 318 321 321 321 322 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1508.62950056840 -1508.70848752891 -0.078986960512 -1503.42682263370 5.281664895208 -1508.74066599584 -5.313843362137 -1509.19879887794 -0.458132882100 -1508.85491906887 0.343879809066 -1509.17822199804 -0.323302929168 -1509.14167852671 0.036543471332 -1509.29307860455 -0.151400077847 -1509.30387327913 -0.010794674576 -1509.31509161008 -0.011218330955 -1509.31617922036 -0.001087610271 -1509.31630706756 -0.000127847203 -1509.31632054192 -0.000013474366 -1509.31633224094 -0.000011699020 -1509.31633351117 -0.000001270224 -1509.31633386920 -0.000000358035 -1509.31633403912 -0.000000169919 -1509.31633424116 -0.000000202042 -1509.31633428892 -0.000000047753 -1509.31633429732 -0.000000008406 -1509.31633429786 -0.000000000542 -1509.31633429783 0.000000000035 -1509.31633429791 -0.000000000077 -1509.31633430 24 1.493704939499e+03 -9.320266069145e+03 3.417211304312e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 405865 IEndB= 405865 NGot= 939524096 MDV= 939262678 LenX= 939262678 LenY= 939134788 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523235 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.77D-14 1.00D-09 XBig12= 9.74D+03 7.50D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.77D-14 1.00D-09 XBig12= 2.02D+03 9.08D+00. 150 vectors produced by pass 2 Test12= 2.77D-14 1.00D-09 XBig12= 1.10D+01 3.75D-01. 150 vectors produced by pass 3 Test12= 2.77D-14 1.00D-09 XBig12= 1.48D-02 7.60D-03. 121 vectors produced by pass 4 Test12= 2.77D-14 1.00D-09 XBig12= 4.26D-06 1.80D-04. 35 vectors produced by pass 5 Test12= 2.77D-14 1.00D-09 XBig12= 4.91D-10 2.93D-06. 3 vectors produced by pass 6 Test12= 2.77D-14 1.00D-09 XBig12= 1.70D-13 5.04D-08. 2 vectors produced by pass 7 Test12= 2.77D-14 1.00D-09 XBig12= 7.54D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 761 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 452.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 850.362 17.975 349.764 23.994 -12.421 157.043 2313.531 140.054 821.748 40.765 -47.774 310.287 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10450.500S 2017-07-30T05:02:59.000+02:00 -18.80170 -18.80090 -18.80016 -18.79526 -18.79514 -18.77892 -14.21271 -14.20701 -14.06040 -14.05456 -14.04558 -9.99326 -9.98773 -9.98739 -9.98447 -9.98425 -9.98308 -9.97468 -9.97428 -9.97321 -9.95186 -9.95103 -9.94890 -9.94368 -9.93950 -9.93344 -9.93253 -9.93132 -9.92556 -9.92161 -9.91489 -1.10935 -1.10377 -0.97258 -0.95692 -0.95247 -0.94863 -0.94466 -0.90369 -0.84460 -0.81546 -0.78507 -0.77696 -0.76584 -0.75131 -0.73011 -0.71152 -0.70239 -0.69393 -0.68748 -0.65922 -0.65710 -0.62246 -0.60726 -0.58277 -0.57789 -0.57304 -0.56261 -0.54851 -0.53115 -0.51945 -0.50265 -0.49493 -0.49305 -0.48927 -0.48213 -0.47986 -0.47065 -0.46532 -0.46210 -0.45794 -0.44890 -0.44023 -0.43620 -0.42431 -0.42200 -0.41940 -0.41615 -0.41348 -0.40415 -0.40056 -0.39863 -0.39474 -0.39201 -0.38497 -0.37766 -0.37239 -0.36990 -0.36257 -0.36190 -0.35039 -0.33559 -0.32485 -0.31856 -0.31707 -0.31134 -0.30336 -0.29830 -0.29597 -0.26971 -0.26489 -0.26303 -0.26200 -0.25673 -0.25058 -0.24841 -0.24635 -0.24297 -0.24215 -0.23605 -0.23428 -0.23149 -0.19676 -0.19260 -0.14677 -0.12900 -0.11796 -0.07733 -0.07256 -0.06140 -0.05811 -0.03470 -0.00218 0.01007 0.02083 0.03329 0.04121 0.04454 0.04568 0.05035 0.05993 0.06023 0.06585 0.07266 0.07491 0.08026 0.08775 0.09278 0.09948 0.11002 0.11683 0.11974 0.12300 0.12606 0.13076 0.13526 0.13638 0.13724 0.14424 0.14667 0.15102 0.15792 0.15969 0.16690 0.16836 0.17805 0.18011 0.18309 0.19113 0.19324 0.19479 0.20301 0.20538 0.21479 0.22240 0.22431 0.22892 0.23162 0.23757 0.24700 0.25441 0.25633 0.25932 0.26148 0.26691 0.27041 0.27285 0.27832 0.28580 0.28687 0.29363 0.30110 0.30422 0.31025 0.31141 0.31502 0.31550 0.32153 0.32411 0.32668 0.32945 0.33327 0.33350 0.34038 0.34478 0.34648 0.35533 0.35996 0.36222 0.36759 0.37032 0.37529 0.37828 0.38206 0.38484 0.39006 0.39180 0.39484 0.39912 0.40151 0.40533 0.40939 0.41829 0.42649 0.42808 0.43333 0.43353 0.44256 0.45035 0.45123 0.45755 0.46037 0.47159 0.48225 0.49283 0.49329 0.51269 0.51966 0.52445 0.52791 0.53460 0.54920 0.55588 0.55839 0.56562 0.57063 0.57366 0.58366 0.59176 0.59806 0.60518 0.61355 0.61960 0.62229 0.62359 0.63349 0.63883 0.64205 0.65186 0.66326 0.67530 0.68049 0.69298 0.71061 0.71288 0.71948 0.72873 0.73142 0.73953 0.75308 0.75905 0.76937 0.78643 0.79366 0.80110 0.80484 0.81787 0.83171 0.83401 0.83813 0.84352 0.85444 0.86599 0.86770 0.89035 0.90976 0.91512 0.91891 0.92782 0.93510 0.94848 0.95345 0.95961 0.97037 0.97473 0.97924 0.99572 1.00755 1.01861 1.03829 1.04605 1.05520 1.06252 1.07644 1.08297 1.09081 1.09565 1.11132 1.12216 1.12995 1.14700 1.15921 1.18471 1.19518 1.20353 1.22433 1.26576 1.27837 1.30250 1.33617 1.34589 1.36845 1.37484 1.39595 1.42739 1.44300 1.48600 1.52031 1.55282 1.57385 1.62556 1.65755 1.72349 1.73081 1.75994 7.80647 22.23229 22.24441 22.43798 22.46596 22.48483 22.53006 22.54592 22.55142 22.56377 22.56984 22.58875 22.61270 22.63350 22.64613 22.67276 22.69264 22.70336 22.74938 22.75590 22.78298 31.32283 31.35397 31.47906 31.51133 31.58477 41.44885 41.45390 41.48351 41.49383 41.53334 41.56351 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 46 47 48 49 50 Br O O O O O O N N N N N 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 0.053532 -0.305657 -0.454238 -0.199273 -0.183471 -0.208225 -0.209628 -0.389864 -0.079735 -0.095077 0.012394 0.015332 0.258545 0.300739 0.268058 -0.368776 -0.060019 -0.379942 -0.366721 -0.297817 -0.366863 -0.275385 -0.262489 -0.239197 -0.205026 0.231447 0.403015 -0.311291 -0.354780 -0.507442 0.441791 -0.377124 0.344496 0.220742 0.249777 0.238985 0.203170 0.281616 0.297142 0.205993 0.214514 0.232066 0.242576 0.220197 0.188388 0.192834 0.202734 0.316481 0.308301 0.353173 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 Br O O O O O O N N N N N C C C C C C C C C C C C C C C C C C C C 0.053532 -0.305657 -0.101064 -0.199273 -0.183471 -0.208225 -0.209628 -0.045367 -0.079735 -0.095077 0.012394 0.015332 0.258545 0.300739 0.268058 0.101742 -0.060019 -0.140957 -0.163551 -0.016201 -0.069720 0.145122 -0.030423 0.003379 0.203559 0.231447 0.403015 0.084277 -0.354780 -0.190961 0.441791 -0.068824 0.00000 -6.63769715e+00 -1.18674587e+00 -8.96258440e-01 8.50362137e+02 1.79753990e+01 3.49763954e+02 2.39943635e+01 -1.24213074e+01 1.57042512e+02 -3.2853 -2.7695 -0.0007 -0.0006 0.0010 0.5714 9.2110 11.6052 19.7632 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.1271 11.4878 19.7433 23.4643 28.1958 47.0765 51.3222 59.8282 62.2604 82.6162 86.5336 92.3395 97.2421 110.6974 118.8700 140.0475 143.2139 165.0139 171.1343 180.6661 185.1123 191.6194 199.0788 216.2916 257.4962 266.4169 281.4373 291.4811 309.5865 316.0043 336.9055 365.1566 372.1759 389.5516 414.5783 426.2367 452.6016 469.4480 483.4189 484.6125 512.7807 516.4293 527.5264 555.4484 576.1169 590.3391 604.3606 622.3914 650.0803 667.3897 677.4906 679.6264 694.0913 700.2617 729.4351 756.4481 763.4506 768.4657 784.6591 792.6455 795.4266 803.4972 835.1614 851.0758 866.5464 880.0305 901.6915 906.4084 923.9559 932.6244 936.4396 964.6190 986.3410 1012.8670 1013.2443 1029.8381 1042.9197 1046.7930 1050.3999 1059.4713 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