Gaussian 09 GINC-KIMIK2122 CBGUSER 000162281 EM64L-G09RevD.01 4-Sep-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 445.6888999999997 0 1 AuxInfo=1/0/N:31,30,22,32,21,29,27,18,20,25,28,26,16,19,15,24,17,23,1,14,8,9,10,11,13,12,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1,30.1,31.1/rA:48ClOO1O1O1O1O1NNN2N2NNN1C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s5;s6s7;;s8;s9;s2s15;s15s16;s10s16;s17s19;s8;s21;s11;s12s23;s3s9;s1s23;s24;s13s27;s26s28;s2;s25;s14s22;s18;s8;s20;s21;s21;s9;s22;s22;s27;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14478.inp" -scrdir="/scratch/" chk=000162281.chk nprocshared=8 mem=21GB #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 000162281 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 35 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 24 25 26 27 27 28 29 30 30 30 31 31 31 26 17 30 25 12 12 13 13 15 21 34 16 25 38 11 19 23 24 28 32 17 18 18 19 20 33 20 35 22 36 37 32 39 40 24 26 27 31 29 28 41 29 42 43 44 45 46 47 48 1.7272 1.3631 1.4259 1.2268 1.2532 1.2532 1.2547 1.2548 1.412 1.4293 1.0141 1.3974 1.3999 1.0178 1.2525 1.4011 1.4054 1.4233 1.42 1.1604 1.3949 1.3949 1.3949 1.3951 1.3949 1.0765 1.3949 1.0875 1.525 1.0976 1.0968 1.4703 1.096 1.0967 1.395 1.3949 1.395 1.5081 1.3948 1.3949 1.0883 1.395 1.088 1.0934 1.0946 1.0945 1.0929 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 15 15 21 16 16 25 11 10 4 4 5 6 6 7 8 8 17 9 9 18 2 2 15 15 15 16 10 10 16 17 17 19 8 8 8 22 22 36 21 21 21 32 32 39 11 11 24 12 12 23 3 3 9 1 1 23 24 24 28 13 13 27 26 26 28 2 2 2 43 43 44 25 25 25 46 46 47 2 8 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 21 34 34 25 38 38 19 23 5 24 24 7 28 28 17 18 18 18 19 19 15 20 20 16 33 33 16 20 20 19 35 35 22 36 37 36 37 37 32 39 40 39 40 40 24 26 26 23 27 27 9 31 31 23 29 29 28 41 41 27 29 29 28 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.9953 122.8424 116.8912 120.1593 128.0497 114.9686 116.9813 109.8885 109.8731 122.294 118.8515 118.8545 122.0332 118.9855 118.9813 120.5933 119.4121 119.9946 119.1351 120.8702 119.9947 120.8834 119.1025 120.0141 120.0026 118.0911 121.9063 120.9594 119.0324 120.0082 119.9858 119.8006 120.2136 110.8846 110.4289 110.6198 108.6093 107.8686 108.3409 111.9559 109.2701 109.7924 109.529 109.1796 106.9863 119.8057 120.2048 119.9894 121.1313 118.8548 120.0139 127.5131 120.7929 111.6937 121.4083 118.5875 120.0042 119.982 118.822 121.1959 119.9953 119.997 120.0077 120.0028 118.8818 121.1154 108.2436 110.4116 110.856 108.629 108.6103 110.0235 109.3905 110.7669 109.4622 109.9037 109.0219 108.2651 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A79 A80 14 14 32 32 22 22 2 2 -1 -2 180.0738 estimate D2E/DX2|estimate D2E/DX2 180.08 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 30 30 17 17 17 21 21 34 34 15 15 15 34 34 34 25 25 38 38 16 16 38 38 19 11 11 10 10 4 4 5 5 6 6 7 7 8 8 18 18 8 8 17 17 9 9 19 19 9 9 18 18 2 2 15 15 10 10 16 16 8 8 8 36 36 36 37 37 37 11 11 26 26 11 11 24 24 12 12 23 23 3 3 3 9 9 9 1 1 23 23 24 24 41 41 13 13 27 27 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 17 17 30 30 30 15 15 15 15 21 21 21 21 21 21 16 16 16 16 25 25 25 25 11 19 19 23 23 24 24 24 24 28 28 28 28 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 31 31 31 31 31 31 29 29 29 29 28 28 28 28 29 29 29 29 15 20 43 44 45 17 18 17 18 22 36 37 22 36 37 18 19 18 19 3 31 3 31 23 16 20 24 26 23 27 23 27 27 29 27 29 2 20 2 20 16 33 16 33 15 33 15 33 10 20 10 20 19 35 19 35 17 35 17 35 32 39 40 32 39 40 32 39 40 12 27 12 27 1 29 1 29 28 41 28 41 46 47 48 46 47 48 28 42 28 42 13 29 13 29 26 42 26 42 90.0041 -89.9486 -178.2271 62.9867 -59.2039 -179.9954 -0.0036 3.767 -176.2412 -179.6484 59.9143 -60.0144 -3.5295 -123.9668 116.1046 -0.0001 179.9985 -179.7901 0.2084 0.1893 -179.9989 179.9758 -0.2125 179.9898 -90.0074 90.0102 89.9965 -90.0373 -89.972 90.0375 90.0041 -89.9863 0.0018 179.9511 179.9818 -0.0689 0.0574 -179.9903 -179.9344 0.0179 -179.9828 -0.0111 0.0091 179.9808 179.981 0.0104 -0.0176 -179.9882 0.0184 -179.9994 -179.9831 -0.0009 179.9168 -0.1436 -0.0364 179.9032 -179.9896 0.071 0.0279 -179.9115 -59.7197 178.7631 61.7157 61.7923 -59.7249 -176.7724 179.0124 57.4952 -59.5522 -0.0052 179.9852 -179.9715 0.0188 0.0256 -179.9581 179.9918 0.0081 179.9545 -0.0247 -0.0361 179.9847 -101.7166 136.9876 17.6795 78.4573 -42.8385 -162.1466 179.998 0.0144 -0.0178 179.9985 179.9757 0.0264 -0.0456 -179.9949 -179.9487 0.0345 0.0006 179.9838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 288 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 48 48 48 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= 26106 NPrTT= 135140 LenC2= 19587 LenP2D= 58579. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 1.50D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00352 0.00436 0.00494 0.01037 0.01176 0.01423 0.01428 0.01534 0.01722 0.01738 0.01773 0.01854 0.01940 0.01979 0.01989 0.02024 0.02063 0.02090 0.02121 0.02143 0.02152 0.02155 0.02156 0.02157 0.02162 0.02176 0.02211 0.02302 0.02469 0.03710 0.04465 0.04494 0.05170 0.05692 0.05859 0.06109 0.06680 0.07137 0.07452 0.07485 0.08383 0.09271 0.09433 0.09853 0.10194 0.10803 0.12781 0.14626 0.15571 0.15834 0.15866 0.15968 0.15992 0.16002 0.16008 0.16024 0.16046 0.16073 0.16233 0.16281 0.16374 0.20121 0.21671 0.21968 0.22879 0.22924 0.23230 0.23493 0.23797 0.24012 0.24354 0.24713 0.24778 0.24868 0.24903 0.24992 0.25000 0.25042 0.25076 0.25179 0.25411 0.25474 0.25683 0.27125 0.28991 0.29762 0.30780 0.31904 0.33809 0.33957 0.34037 0.34056 0.34134 0.34290 0.34319 0.34367 0.34423 0.34482 0.34502 0.35021 0.35046 0.35155 0.35714 0.36294 0.38417 0.39989 0.40238 0.40992 0.41859 0.42283 0.42577 0.42846 0.43209 0.43695 0.44692 0.45043 0.45276 0.45540 0.45872 0.46028 0.46314 0.46446 0.46548 0.46647 0.47547 0.49868 0.50977 0.52381 0.57486 0.76195 0.81395 0.81506 0.82509 0.84306 0.91324 1.08528 1.26167 RFO step: Lambda=-7.12045745D-08. 1 2 0.00109563 0.00000059 0.00000041 0.00000011 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 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 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 3.41840 2.64460 2.77633 2.39536 2.45040 2.43053 2.44540 2.44425 2.59451 2.76960 1.93887 2.64765 2.65380 1.94675 2.51750 2.60169 2.64015 2.80266 2.78412 2.25462 2.75268 2.67898 2.66419 2.74496 2.61580 2.05993 2.71272 2.06556 2.92819 2.09523 2.08874 2.78719 2.08859 2.09016 2.72189 2.70815 2.64184 2.87414 2.64096 2.66479 2.06579 2.67251 2.06426 2.07659 2.08964 2.08956 2.09031 2.08343 2.08061 2.05003 2.17045 2.02408 2.08127 2.23727 1.99150 2.05403 2.04919 1.97851 2.17336 2.05193 2.05406 2.16899 2.05674 2.05745 2.04213 2.14899 2.09206 2.15333 2.04043 2.08942 1.97052 2.20764 2.10503 2.09519 2.12775 2.06024 2.01688 2.17311 2.09319 2.09134 2.14806 2.04378 1.93777 1.93459 1.91307 1.91712 1.88472 1.87482 1.97209 1.89976 1.91916 1.90041 1.89674 1.87306 2.19812 2.07185 2.01320 2.10492 2.02614 2.15066 2.14425 2.14457 1.99420 2.07522 2.06151 2.14593 2.06115 2.12796 2.09381 2.07838 2.07942 2.12535 2.06825 2.12577 2.08904 1.83829 1.93009 1.92978 1.92300 1.92283 1.91860 1.90882 1.96896 1.89877 1.89154 1.87644 1.91710 3.12613 3.14295 3.12015 -0.01884 -3.13084 1.07516 -1.05401 -3.10406 0.04243 -0.09424 3.05225 -2.83784 1.30949 -0.75708 0.43955 -1.69630 2.52032 0.02054 -3.11667 3.13117 -0.00605 -0.01976 3.14078 -3.12943 0.03110 -3.05160 -3.09767 0.04296 0.32169 -2.81331 -2.03349 1.16439 1.19777 -1.88755 -0.00974 3.14064 3.13362 0.00081 0.01935 -3.12467 -3.12697 0.01219 3.11801 -0.02690 -0.01856 3.11972 -3.12519 0.01959 0.01190 -3.12650 -0.00392 3.13859 -3.14130 0.00120 3.13974 0.00030 0.00093 -3.13851 3.13501 -0.00861 -0.00758 3.13198 -1.01630 -3.12970 1.10624 1.12966 -0.98375 -3.03099 -3.11398 1.05580 -0.99144 0.13576 -3.06626 -3.01223 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0.00001 0.00001 0.00006 0.00001 0.00001 -0.00002 -0.00004 0.00002 -0.00004 -0.00004 0.00004 0.00027 -0.00013 -0.00008 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00007 0.00013 -0.00001 0.00001 -0.00002 -0.00001 0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00011 0.00010 -0.00003 -0.00008 -0.00010 0.00000 0.00005 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00004 -0.00003 -0.00003 0.00012 -0.00003 -0.00008 0.00002 -0.00015 0.00014 0.00002 0.00012 -0.00008 0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00013 -0.00016 0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00013 0.00019 -0.00006 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00004 -0.00003 -0.00002 0.00001 -0.00006 -0.00001 -0.00002 0.00003 0.00002 0.00005 0.00007 -0.00006 0.00000 0.00021 -0.00017 -0.00004 -0.00001 0.00008 -0.00006 -0.00008 0.00009 -0.00001 0.00004 -0.00016 0.00012 0.00005 -0.00003 -0.00002 0.00003 0.00005 -0.00008 -0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 0.00008 -0.00012 0.00003 -0.00010 0.00009 0.00004 0.00025 -0.00033 0.00085 0.00103 -0.00104 -0.00105 -0.00104 0.00004 0.00017 0.00014 0.00027 0.00104 0.00108 0.00104 0.00093 0.00097 0.00093 -0.00014 -0.00010 -0.00020 -0.00016 -0.00012 -0.00016 -0.00006 -0.00009 0.00054 -0.00010 -0.00014 0.00038 0.00001 -0.00005 -0.00011 -0.00048 -0.00054 -0.00012 -0.00012 -0.00014 -0.00015 0.00001 -0.00017 -0.00012 -0.00029 0.00000 0.00016 0.00014 0.00029 0.00008 -0.00007 0.00003 -0.00011 -0.00014 -0.00010 -0.00010 -0.00006 0.00006 0.00009 0.00026 0.00028 -0.00005 -0.00007 -0.00009 -0.00011 0.00006 0.00007 0.00003 0.00004 0.00005 0.00001 0.00003 0.00003 0.00000 -0.00047 -0.00041 -0.00011 -0.00005 0.00027 0.00035 -0.00006 0.00002 0.00010 0.00003 0.00003 -0.00004 -0.00167 -0.00152 -0.00150 -0.00164 -0.00148 -0.00147 0.00010 0.00003 0.00002 -0.00004 0.00001 0.00001 0.00007 0.00008 -0.00003 0.00003 -0.00004 0.00003 3.41825 2.64464 2.77636 2.39537 2.45041 2.43059 2.44541 2.44426 2.59448 2.76956 1.93889 2.64761 2.65377 1.94679 2.51776 2.60156 2.64008 2.80257 2.78412 2.25462 2.75269 2.67899 2.66413 2.74509 2.61579 2.05994 2.71270 2.06555 2.92824 2.09522 2.08872 2.78719 2.08859 2.09015 2.72187 2.70826 2.64193 2.87411 2.64088 2.66470 2.06579 2.67256 2.06427 2.07659 2.08964 2.08954 2.09032 2.08347 2.08059 2.05000 2.17057 2.02405 2.08119 2.23729 1.99134 2.05417 2.04921 1.97862 2.17328 2.05198 2.05413 2.16897 2.05674 2.05747 2.04212 2.14903 2.09203 2.15345 2.04027 2.08945 1.97048 2.20763 2.10507 2.09520 2.12776 2.06022 2.01675 2.17330 2.09313 2.09136 2.14802 2.04380 1.93777 1.93459 1.91311 1.91709 1.88470 1.87483 1.97203 1.89975 1.91914 1.90044 1.89676 1.87311 2.19819 2.07179 2.01320 2.10513 2.02597 2.15062 2.14424 2.14465 1.99413 2.07514 2.06161 2.14592 2.06119 2.12781 2.09392 2.07843 2.07939 2.12533 2.06829 2.12583 2.08896 1.83828 1.93008 1.92974 1.92301 1.92285 1.91862 1.90890 1.96884 1.89880 1.89144 1.87653 1.91713 3.12638 3.14262 3.12100 -0.01781 -3.13188 1.07411 -1.05506 -3.10401 0.04260 -0.09409 3.05253 -2.83680 1.31057 -0.75603 0.44049 -1.69533 2.52125 0.02041 -3.11677 3.13097 -0.00620 -0.01988 3.14062 -3.12949 0.03101 -3.05105 -3.09777 0.04282 0.32207 -2.81331 -2.03354 1.16428 1.19728 -1.88809 -0.00985 3.14052 3.13347 0.00066 0.01936 -3.12484 -3.12709 0.01190 3.11801 -0.02675 -0.01842 3.12001 -3.12512 0.01952 0.01194 -3.12661 -0.00406 3.13848 -3.14140 0.00114 3.13981 0.00039 0.00119 -3.13823 3.13496 -0.00868 -0.00767 3.13188 -1.01623 -3.12964 1.10627 1.12970 -0.98370 -3.03098 -3.11395 1.05583 -0.99145 0.13529 -3.06667 -3.01233 0.06889 -0.01330 3.09300 3.13386 -0.04303 3.03335 -0.08347 -0.05040 3.11596 -1.45443 2.72246 0.59062 1.66825 -0.43804 -2.56989 3.10719 -0.01800 0.00064 -3.12456 -3.12954 0.00303 -0.01222 3.12036 -3.12956 -0.00401 0.02106 -3.13658 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000013 0.004341 0.001096 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.534296e-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 1 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 23 23 24 25 26 27 27 28 29 30 30 30 31 31 31 26 17 30 25 12 12 13 13 15 21 34 16 25 38 11 19 23 24 28 32 17 18 18 19 20 33 20 35 22 36 37 32 39 40 24 26 27 31 29 28 41 29 42 43 44 45 46 47 48 1.8089 1.3995 1.4692 1.2676 1.2967 1.2862 1.294 1.2934 1.373 1.4656 1.026 1.4011 1.4043 1.0302 1.3322 1.3768 1.3971 1.4831 1.4733 1.1931 1.4567 1.4177 1.4098 1.4526 1.3842 1.0901 1.4355 1.093 1.5495 1.1087 1.1053 1.4749 1.1052 1.1061 1.4404 1.4331 1.398 1.5209 1.3975 1.4101 1.0932 1.4142 1.0924 1.0989 1.1058 1.1057 1.1061 1.1025 1.101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 15 15 21 16 16 25 11 10 4 4 5 6 6 7 8 8 17 9 9 18 2 2 15 15 15 16 10 10 16 17 17 19 8 8 8 22 22 36 21 21 21 32 32 39 11 11 24 12 12 23 3 3 9 1 1 23 24 24 28 13 13 27 26 26 28 2 2 2 43 43 44 25 25 25 46 46 47 2 8 8 8 9 9 9 10 11 12 12 12 13 13 13 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 30 21 34 34 25 38 38 19 23 5 24 24 7 28 28 17 18 18 18 19 19 15 20 20 16 33 33 16 20 20 19 35 35 22 36 37 36 37 37 32 39 40 39 40 40 24 26 26 23 27 27 9 31 31 23 29 29 28 41 41 27 29 29 28 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.458 124.3575 115.9713 119.2478 128.1861 114.1043 117.6874 117.4101 113.36 124.5246 117.5667 117.6892 124.2741 117.8424 117.8835 117.0052 123.1279 119.8663 123.3765 116.9081 119.7149 112.9023 126.4883 120.6092 120.0454 121.9114 118.043 115.5587 124.5102 119.9311 119.8252 123.0749 117.0998 111.0259 110.8436 109.6109 109.8426 107.9867 107.4195 112.9922 108.8481 109.9596 108.8853 108.6754 107.3186 125.9431 118.7082 115.3476 120.6033 116.0894 123.2235 122.8566 122.875 114.2591 118.9013 118.116 122.9528 118.0952 121.9233 119.9662 119.0823 119.1422 121.7735 118.5023 121.7979 119.6931 105.3261 110.5861 110.5684 110.1797 110.1703 109.9276 109.3671 112.8133 108.7914 108.3775 107.5122 109.8415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A79 14 32 22 2 -1 179.1142 -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 30 30 17 17 17 21 21 34 34 15 15 15 34 34 34 25 25 38 38 16 16 38 38 19 11 11 10 10 4 4 5 5 6 6 7 7 8 8 18 18 8 8 17 17 9 9 19 19 9 9 18 18 2 2 15 15 10 10 16 16 8 8 8 36 36 36 37 37 37 11 11 26 26 11 11 24 24 12 12 23 23 3 3 3 9 9 9 1 1 23 23 24 24 41 41 13 13 27 2 2 2 2 2 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 17 17 30 30 30 15 15 15 15 21 21 21 21 21 21 16 16 16 16 25 25 25 25 11 19 19 23 23 24 24 24 24 28 28 28 28 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 26 26 26 26 27 27 27 27 31 31 31 31 31 31 29 29 29 29 28 28 28 28 29 29 29 15 20 43 44 45 17 18 17 18 22 36 37 22 36 37 18 19 18 19 3 31 3 31 23 16 20 24 26 23 27 23 27 27 29 27 29 2 20 2 20 16 33 16 33 15 33 15 33 10 20 10 20 19 35 19 35 17 35 17 35 32 39 40 32 39 40 32 39 40 12 27 12 27 1 29 1 29 28 41 28 41 46 47 48 46 47 48 28 42 28 42 13 29 13 29 26 42 26 178.7716 -1.0795 -179.384 61.6022 -60.3906 -177.8493 2.4313 -5.3993 174.8812 -162.5962 75.0284 -43.3772 25.1845 -97.1909 144.4036 1.177 -178.5721 179.4028 -0.3464 -1.1322 179.9532 -179.3032 1.7821 -174.8436 -177.4837 2.4614 18.4317 -161.191 -116.5101 66.7144 68.6271 -108.1484 -0.5579 179.9455 179.5431 0.0465 1.1087 -179.0304 -179.1623 0.6987 178.6486 -1.5414 -1.0631 178.7468 -179.0604 1.1224 0.6821 -179.1351 -0.2245 179.8277 -179.9834 0.0689 179.8939 0.0172 0.0533 -179.8235 179.6226 -0.4934 -0.4346 179.4494 -58.2296 -179.3189 63.3826 64.7247 -56.3646 -173.6631 -178.4178 60.4929 -56.8056 7.7784 -175.6838 -172.5879 3.95 -0.7777 177.1957 179.5604 -2.4662 173.7925 -4.7844 -2.8897 178.5334 -83.2369 156.0723 33.926 95.6776 -25.0133 -147.1596 178.0236 -1.0329 0.0352 -179.0213 -179.3098 0.173 -0.7041 178.7788 -179.3086 -0.2318 1.2089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 445.6888999999997 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AuxInfo=1/0/N:31,30,22,32,21,29,27,18,20,25,28,26,16,19,15,24,17,23,1,14,8,9,10,11,13,12,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1,30.1,31.1/rA:48ClOO1O1O1O1O1NNN2N2NNN1C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s5;s6s7;;s8;s9;s2s15;s15s16;s10s16;s17s19;s8;s21;s11;s12s23;s3s9;s1s23;s24;s13s27;s26s28;s2;s25;s14s22;s18;s8;s20;s21;s21;s9;s22;s22;s27;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.736123 0.000000 9.200955 6.559348 0.000000 6.228887 7.993526 5.195553 0.000000 5.752531 7.080446 5.738765 2.286080 0.000000 6.398066 11.615653 10.441230 5.274728 5.795881 0.000000 5.301515 11.459681 11.484423 6.577471 6.801592 2.287519 0.000000 8.590015 2.625633 4.864983 7.989555 7.419631 12.486814 12.753023 0.000000 6.921598 5.640681 2.347429 3.331412 3.792607 8.393706 9.251654 4.925742 0.000000 4.291636 4.967579 4.980150 3.215282 2.919307 6.921120 7.255152 5.585359 2.680637 0.000000 2.999987 5.190697 6.307237 3.884927 3.320608 6.443438 6.409621 6.359808 4.011666 1.332202 0.000000 5.334880 7.397890 5.726213 1.296698 1.286183 5.029578 6.068820 7.743978 3.622595 2.637713 3.023375 0.000000 5.242933 10.878143 10.394996 5.376171 5.695955 1.294050 1.293443 11.969123 8.211709 6.401764 5.719489 4.927150 0.000000 11.448296 4.900495 8.055981 11.681074 11.129912 16.050173 16.098758 3.741406 8.542401 9.136222 9.732609 11.443526 15.430938 0.000000 7.392598 2.380543 4.224586 6.688952 6.151626 11.117140 11.399929 1.372953 3.755068 4.213311 5.025479 6.411641 10.602452 5.033472 0.000000 6.457100 4.240031 2.958510 4.293835 4.185848 8.999837 9.568262 3.725060 1.401077 2.393953 3.613819 4.210021 8.637820 7.388994 2.449238 0.000000 6.216742 1.399462 5.327888 6.655728 5.888871 10.545912 10.580322 2.413103 4.247886 3.726504 4.184811 6.144162 9.896495 5.594018 1.456657 2.849335 0.000000 7.477414 3.697529 2.863663 5.638917 5.409133 10.404571 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5.572287 5.963027 3.551262 4.193927 8.774483 10.110676 0.000000 4.107887 7.562651 6.859500 2.379287 2.372054 4.161381 4.779814 8.334011 4.597001 2.797660 2.527640 1.483104 3.756123 11.917945 6.967297 4.942096 6.426018 6.324130 4.153279 5.106533 9.251713 10.633179 1.440360 0.000000 8.286376 6.621457 1.267572 3.942509 4.691899 9.180478 10.260066 5.388093 1.404332 4.067460 5.393962 4.542347 9.154961 8.824929 4.459994 2.523480 5.276566 3.045839 3.784189 5.013429 5.398453 6.851668 5.998470 5.679719 0.000000 1.808937 7.305703 8.434954 4.691015 4.381192 4.787992 4.164997 8.746897 6.089532 3.580146 2.434987 3.804703 3.762555 11.981001 7.431743 5.961278 6.483733 7.194631 4.736647 5.109483 9.907096 11.203626 1.433092 2.428121 7.373924 0.000000 4.632449 8.923434 7.977226 3.005967 3.321196 2.764521 3.644337 9.726676 5.799117 4.175648 3.800569 2.444919 2.485714 13.306520 8.358659 6.281217 7.811157 7.677057 5.541093 6.477632 10.622266 12.015551 2.497117 1.397999 6.748426 2.823925 0.000000 4.075348 9.410041 9.168939 4.354510 4.523198 2.371919 2.371921 10.510346 6.917989 4.959598 4.246809 3.739485 1.473293 13.962564 9.146494 7.241096 8.423489 8.612633 6.313087 7.046075 11.513227 12.885119 2.852210 2.408261 7.958155 2.416493 1.410148 0.000000 2.758278 8.700089 9.392423 5.066067 4.971039 3.648915 2.768430 10.088362 7.063599 4.744170 3.735234 4.291081 2.489970 13.365155 8.755857 7.125717 7.857671 8.421822 5.997723 6.477702 11.208161 12.531114 2.487106 2.813373 8.252389 1.397536 2.467546 1.414230 0.000000 6.026811 1.469171 7.779927 8.438983 7.384426 11.446588 11.022981 4.093362 6.544746 5.276198 5.119827 7.681919 10.586471 5.918108 3.739968 5.183413 2.452150 4.934134 4.340615 2.906390 5.541758 6.119997 6.424492 7.587123 7.678215 6.892382 8.870613 9.151546 8.269297 0.000000 8.763649 8.029631 2.452125 3.467174 4.766723 8.579819 9.921461 6.908155 2.457743 4.739873 5.983062 4.420429 8.748358 10.324031 5.946959 3.817446 6.654687 4.542447 4.849513 6.205574 6.886881 8.318707 6.261545 5.622877 1.520931 7.601359 6.438192 7.722282 8.255201 8.994767 0.000000 11.210777 4.657772 7.070469 10.892221 10.339652 15.442180 15.640855 2.964693 7.707154 8.528165 9.239714 10.698704 14.898520 1.193094 4.326964 6.619808 5.118917 5.264266 7.152992 6.485200 2.522267 1.474920 10.607116 11.291972 7.896692 11.573189 12.684418 13.434711 12.940070 5.871209 9.390801 0.000000 8.482018 4.577447 2.119064 6.004498 5.976115 11.007907 11.687887 2.753509 2.701189 4.542518 5.729242 6.128832 10.725359 6.117127 2.198123 2.149623 3.490474 1.090066 3.453434 3.957521 2.694545 4.186873 6.820153 7.026571 2.726288 8.100299 8.331597 9.354289 9.272332 5.901231 4.236810 5.178313 0.000000 8.637985 2.147339 5.878101 8.714153 8.016388 12.978123 13.085941 1.026005 5.777510 6.081274 6.681999 8.363806 12.378114 3.158189 2.042413 4.491187 2.514019 3.344588 4.714535 3.894556 2.161040 2.629588 8.062277 8.828896 6.348593 8.992912 10.224121 10.907301 10.367514 3.532551 7.863458 2.626291 3.760878 0.000000 4.087709 2.820705 6.413529 5.898946 4.984508 8.874933 8.640207 4.592365 4.595523 2.718252 2.478721 5.111743 8.082526 7.601572 3.481215 3.470912 2.182253 3.959495 2.164483 1.093045 5.952268 7.036737 3.821728 4.950136 5.929332 4.489866 6.250125 6.621711 5.881920 2.652888 7.008403 7.243451 5.048840 4.626782 0.000000 10.073512 4.588974 4.461479 8.685105 8.583700 13.513593 13.950806 2.129255 5.368570 6.757629 7.728743 8.744394 13.101689 3.704042 2.948642 4.551102 4.243386 3.196161 5.472011 5.328070 1.108745 2.190134 8.990348 9.462853 5.344819 10.103245 10.807108 11.685222 11.385249 6.021643 6.786631 2.825231 2.777328 2.771925 6.317913 0.000000 10.031947 4.652042 3.834381 8.055454 7.674461 13.013009 13.623180 2.111196 4.841662 6.387005 7.431670 8.051565 12.691978 4.568131 2.733627 4.103734 4.131053 2.750608 5.131566 5.126650 1.105316 2.163453 8.636358 8.951788 4.747555 9.863563 10.296362 11.287831 11.111245 6.111364 6.192162 3.447942 2.209466 2.977751 6.162723 1.784599 0.000000 6.308546 6.115486 3.242989 2.358352 3.084538 7.367060 8.262934 5.759125 1.030175 2.187279 3.449408 2.685072 7.203198 9.403990 4.499222 2.050172 4.720610 3.351247 2.504465 3.936312 6.274245 7.759904 3.916148 3.641157 2.092326 5.293104 4.794669 5.936689 6.167465 6.832983 2.552612 8.612146 3.710117 6.541274 4.586783 6.338855 5.831441 0.000000 12.002185 5.819395 6.074635 10.528379 10.105432 15.442842 15.945976 3.426939 7.277364 8.692918 9.633261 10.507155 15.066781 3.207231 4.638886 6.476645 5.833071 5.073967 7.369262 7.073316 2.174656 1.105237 10.912970 11.345185 7.113307 12.056011 12.708611 13.639901 13.357923 7.208204 8.511310 2.110024 4.587741 3.694013 8.007672 2.486979 2.483779 8.272579 0.000000 11.119448 4.751610 6.281081 10.085218 9.301884 14.774137 15.184285 2.773954 7.022158 8.028093 8.836781 9.857520 14.343031 3.196882 3.983833 6.040189 4.932769 4.709147 6.692605 6.202069 2.189639 1.106067 10.135719 10.638894 7.123182 11.235026 12.020690 12.900080 12.557012 6.054769 8.579466 2.107965 4.533336 2.827924 7.038069 3.103161 2.476893 7.936907 1.781222 0.000000 5.725275 9.714217 8.087576 2.905462 3.502587 2.428276 3.977797 10.310262 6.071364 4.865886 4.704852 2.660790 2.693933 13.958907 8.953405 6.748436 8.539742 8.145304 6.197831 7.252919 11.102721 12.508880 3.492052 2.183038 6.836839 3.916886 1.093172 2.173361 3.451623 9.760830 6.303008 13.271653 8.692788 10.879901 7.130389 11.281329 10.683808 5.055998 13.138355 12.504032 0.000000 2.903360 9.356196 10.422984 6.137770 6.032091 3.978495 2.429220 10.908010 8.091213 5.710836 4.614551 5.382076 2.694072 14.060646 9.601136 8.091868 8.618620 9.352636 6.907485 7.256979 12.076288 13.372890 3.481049 3.905468 9.295666 2.180636 3.448368 2.173428 1.092359 8.789332 9.308398 13.702569 10.233341 11.120177 6.561190 12.242173 12.037469 7.212690 14.229601 13.404192 4.339701 0.000000 6.910973 2.054131 8.604248 9.527588 8.432592 12.493141 11.995750 4.476243 7.533263 6.371967 6.205265 8.768472 11.606381 5.563504 4.433167 6.149876 3.328796 5.740627 5.401682 3.974654 5.846389 6.165692 7.492403 8.671675 8.605112 7.894711 9.943340 10.185097 9.256900 1.098886 9.966925 5.697810 6.630530 3.706644 3.747258 6.345187 6.526809 7.877686 7.262118 6.067583 10.841976 9.720672 0.000000 5.651567 2.126898 7.945902 8.125492 6.825701 10.915647 10.500741 4.620620 6.548830 5.050972 4.769680 7.242590 10.063225 6.736174 4.114214 5.247912 2.767187 5.176471 4.268008 2.890708 6.070319 6.664940 5.993159 7.128224 7.741366 6.442107 8.379297 8.647667 7.785437 1.105789 8.988466 6.582072 6.184196 4.173768 2.436658 6.664475 6.483108 6.737497 7.752748 6.449726 9.262967 8.309352 1.807949 0.000000 5.340347 2.126646 7.924447 8.262086 7.419681 11.023069 10.470846 4.610072 6.528785 5.047187 4.758505 7.539351 10.103901 6.445904 4.095961 5.227167 2.758291 5.149967 4.257877 2.887155 6.041629 6.765161 6.023679 7.281182 7.723004 6.356200 8.515172 8.688333 7.723516 1.105748 8.970141 6.465755 6.149767 4.137040 2.445662 6.351320 6.639337 6.724479 7.821025 6.840923 9.456850 8.179053 1.807811 1.810783 0.000000 8.963908 8.476715 2.931792 3.888621 5.523876 8.721403 10.021374 7.353196 3.011233 5.156739 6.350934 4.961416 8.888295 10.623615 6.411269 4.320774 7.113309 5.024425 5.311509 6.656637 7.296515 8.762102 6.584699 5.985114 2.156989 7.836724 6.712843 7.918224 8.440677 9.427823 1.106145 9.748872 4.697022 8.295570 7.437359 7.033941 6.698945 3.050191 8.918132 9.142353 6.583507 9.450868 10.396980 9.513217 9.295178 0.000000 8.182939 8.188184 3.330889 2.465689 3.919899 7.544826 8.965584 7.379427 2.586777 4.334128 5.472308 3.498053 7.762562 10.939574 6.291929 3.970461 6.792695 4.948902 4.728057 6.143586 7.535997 8.976237 5.549941 4.741385 2.197515 6.873660 5.459912 6.784433 7.419947 9.014807 1.102506 10.026437 4.852502 8.285210 6.820732 7.528613 6.858428 2.259650 9.261704 9.154633 5.254119 8.483845 10.035566 8.894329 8.962524 1.791105 0.000000 9.771969 8.708040 2.636392 4.248987 5.375172 9.284273 10.764049 7.361080 3.314108 5.687830 6.941073 5.190651 9.553362 10.680475 6.528455 4.590200 7.363930 5.120337 5.717392 7.027048 7.163727 8.501461 7.211522 6.493530 2.145762 8.572415 7.251814 8.584730 9.193237 9.748453 1.101013 9.679184 4.640736 8.352917 7.873489 7.096008 6.349920 3.520926 8.578423 8.719695 7.009182 10.259209 10.686127 9.723721 9.810962 1.780092 1.803267 0.000000 0.2295647 0.0569855 0.0468862 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= 330 330 330 330 330 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 26106 NPrTT= 135140 LenC2= 19306 LenP2D= 57677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 328 328 328 328 328 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1987.14168971601 -1986.84361092871 0.298078787299 -1972.28706850399 14.556542424714 -1985.36141436178 -13.074345857791 -1984.02748403427 1.333930327519 -1987.63767065088 -3.610186616617 -1984.87596415440 2.761706496480 -1986.54496296429 -1.668998809891 -1987.81092933187 -1.265966367571 -1987.85188556516 -0.040956233296 -1987.87116772527 -0.019282160108 -1987.88979199124 -0.018624265976 -1987.89252846962 -0.002736478376 -1987.89498281268 -0.002454343060 -1987.89590817424 -0.000925361555 -1987.89634711279 -0.000438938555 -1987.89663962376 -0.000292510964 -1987.89681752990 -0.000177906149 -1987.89690800310 -0.000090473198 -1987.89692427175 -0.000016268646 -1987.89710430615 -0.000180034402 -1987.89710345002 0.000000856127 -1987.89710493851 -0.000001488483 -1987.89710502627 -0.000000087768 -1987.89710517547 -0.000000149195 -1987.89710522453 -0.000000049065 -1987.89710522750 -0.000000002966 -1987.89710522769 -0.000000000193 -1987.89710522773 -0.000000000043 -1987.89710522761 0.000000000123 -1987.89710523 30 1.982379348946e+03 -1.123890596368e+04 3.979962346461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2135167936. IVT= 412486 IEndB= 412486 NGot= 2818572288 MDV= 706927113 LenX= 706927113 LenY= 706797072 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= 64980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20227473e-01 -1.33607912e+00 4.45277694e-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 17 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018512876 -0.031110974 -0.005864002 0.019794682 0.020216607 0.030296615 0.054583261 -0.000517858 -0.004789906 0.009200019 0.005846033 0.048970924 0.001960887 0.016835719 -0.045636987 -0.017509281 0.046622341 0.007032305 -0.013630314 -0.048146791 -0.005125699 -0.026223341 0.017976696 0.003850570 -0.004567866 -0.005309110 0.000809594 0.010683039 -0.008798520 0.041389392 -0.018673622 0.006732683 -0.041939366 0.008160689 0.009498764 -0.000506706 -0.008656766 -0.000270801 0.000579174 0.013708068 0.047231781 -0.053731578 0.039678250 -0.008734786 -0.003498007 0.014616019 -0.014497440 -0.001848346 -0.024744632 -0.003501577 -0.001644918 0.007551156 0.004167898 0.001108423 0.027320429 0.008872577 0.009331408 -0.001123009 0.004210800 0.001395699 0.002395938 -0.006429243 -0.002281296 0.004199416 0.002624092 -0.002306372 -0.006283080 0.000667632 -0.007137195 -0.029208580 -0.028956374 -0.003733369 -0.049260503 0.002406758 0.006689601 -0.027668004 0.022616251 0.002437379 -0.001773143 0.019576472 0.001714724 0.032514935 0.002958130 -0.001900462 -0.000903942 -0.016354731 -0.002978569 0.003057326 0.011637078 -0.015885712 -0.002915524 -0.005249983 0.003254004 -0.010228515 -0.044972402 0.051610029 -0.002182576 -0.010555776 -0.001324304 0.001494455 0.004999087 0.001899790 -0.001744997 0.004566826 0.001429242 -0.002049815 -0.006399597 -0.005120896 -0.000406072 -0.008731761 0.004823984 -0.003314837 -0.006219823 -0.000524070 0.003670409 -0.003978967 -0.001422388 0.002753483 0.003460623 0.005183890 -0.005709266 0.001236862 0.000851212 -0.005249181 -0.001659623 0.000455613 0.002123305 0.003826454 0.003563758 -0.006660839 0.001637814 -0.006140464 0.003768452 -0.003631420 -0.008619854 -0.005498565 -0.002398958 -0.006436976 -0.007935652 -0.000915279 0.002761906 0.002374826 -0.003084180 -0.001041792 0.054583261 0.017468543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1988.00573839284 -1988.00575821651 -0.000019823668 -1988.00575666499 0.000001551522 -1988.00575839502 -0.000001730034 -1988.00575840027 -0.000000005248 -1988.00575843354 -0.000000033273 -1988.00575844420 -0.000000010664 -1988.00575844451 -0.000000000308 -1988.00575844457 -0.000000000056 -1988.00575844458 -0.000000000011 -1988.00575844 10 1.979949194056e+03 -1.109490935663e+04 3.910481399468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=2135167936. IVT= 412486 IEndB= 412486 NGot= 2818572288 MDV= 706927113 LenX= 706927113 LenY= 706797072 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= 64980 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 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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 V V V V V V V V V -100.725612 -18.834035 -18.822738 -18.820887 -18.803876 -18.803661 -18.758344 -14.232401 -14.215731 -14.069502 -14.067838 -14.059920 -14.056258 -14.045689 -10.026686 -10.002985 -10.002821 -10.001020 -10.000123 -9.995744 -9.993190 -9.993005 -9.990057 -9.985319 -9.979552 -9.978942 -9.969645 -9.963252 -9.958715 -9.938685 -9.930747 -9.906265 -9.204440 -7.030673 -7.016543 -7.015547 -1.129224 -1.112570 -1.010125 -0.973554 -0.972280 -0.966167 -0.957543 -0.913257 -0.888075 -0.867668 -0.858323 -0.811973 -0.807839 -0.788152 -0.769524 -0.750415 -0.726751 -0.719036 -0.690584 -0.688478 -0.673359 -0.660483 -0.654708 -0.625589 -0.594836 -0.575775 -0.570095 -0.558258 -0.543318 -0.534181 -0.519313 -0.507924 -0.506146 -0.500315 -0.494909 -0.485475 -0.479603 -0.474677 -0.474033 -0.467051 -0.455005 -0.446559 -0.444505 -0.436347 -0.434655 -0.430494 -0.428240 -0.424382 -0.414772 -0.412818 -0.412160 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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 0.74384 1.22400 0.97487 1.00976 1.09498 0.92191 1.80133 1.79518 1.79070 0.22713 0.22813 0.22834 0.90854 0.82466 0.76930 0.90618 0.82204 0.72751 1.13228 0.85943 0.93870 0.90530 1.16746 1.04976 1.22268 0.37843 0.24150 0.40147 1.13251 0.85921 0.97206 0.86318 1.05270 1.23588 1.09180 0.22773 0.43203 0.40003 1.13275 0.85883 0.98720 0.94483 1.13578 0.87371 1.27743 0.40271 0.17338 0.43440 1.13279 0.85875 0.99589 0.92881 1.06113 1.17094 1.04349 0.33900 0.33909 0.29582 1.13277 0.85882 0.99172 0.92983 1.31173 0.98865 0.98390 0.42208 0.30588 0.28161 1.13277 0.85882 0.99174 0.92944 1.21104 1.05597 1.01751 0.36730 0.34212 0.29995 1.15908 0.83118 0.81788 0.74403 0.96026 1.03826 1.12274 0.10888 0.23865 0.38102 1.15914 0.83107 0.82638 0.75325 1.01955 1.01024 1.09378 0.21029 0.16746 0.36073 1.15982 0.83011 0.89031 0.81375 0.97260 1.02235 0.88804 0.07971 0.20717 0.25612 1.15987 0.83006 0.89438 0.84358 0.91732 0.99651 0.95188 0.06453 0.19961 0.23109 1.15969 0.83048 0.89319 0.67013 0.97076 0.94700 0.98009 0.27623 0.07480 0.19930 1.15965 0.83048 0.89300 0.64433 0.99894 0.96064 0.95364 0.17449 0.21578 0.15356 1.16047 0.82958 0.95672 0.75313 0.84861 0.86053 0.99117 0.20599 0.21147 0.17903 1.17439 0.81388 0.76873 0.34679 0.84564 0.91018 0.81651 -0.06307 -0.09352 0.10059 1.17440 0.81385 0.76663 0.35751 0.93590 0.83215 0.79577 -0.13129 -0.02286 0.12544 1.17437 0.81389 0.76733 0.32330 0.91766 0.80086 0.83548 0.03828 -0.00889 0.14125 1.17421 0.81405 0.73896 0.58095 0.90807 0.91237 0.85122 0.14705 0.13837 0.22618 1.17426 0.81388 0.75678 0.39630 0.85018 0.89944 0.86247 0.00703 0.11607 0.18280 1.17425 0.81404 0.74327 0.56632 0.91658 0.90602 0.83254 0.00880 0.18101 0.23345 1.17429 0.81431 0.73245 0.64528 0.82286 0.86979 0.94919 0.04442 0.10625 0.18065 1.17422 0.81424 0.72553 0.65725 0.89167 0.93652 0.87197 0.08391 0.17519 0.12171 1.17437 0.81385 0.76938 0.33696 0.87911 0.83336 0.87191 0.02311 0.08032 0.04369 1.17432 0.81392 0.76294 0.33530 0.89398 0.86014 0.82968 -0.12247 0.07919 -0.04742 1.17461 0.81413 0.79779 0.25254 0.88197 0.82681 0.74968 0.02226 0.10968 0.14690 1.17445 0.81386 0.73898 0.74679 0.92934 0.81346 0.80270 0.02566 0.13480 0.05630 1.17433 0.81399 0.75307 0.59656 0.90838 0.83389 0.88854 0.15273 0.19378 0.20212 1.17435 0.81402 0.76687 0.35156 0.78346 0.88874 0.91252 -0.08033 0.02916 -0.09474 1.17435 0.81400 0.75396 0.56139 0.92533 0.82481 0.87584 0.14340 0.17483 0.16898 1.17436 0.81429 0.74989 0.69405 0.92876 0.79652 0.90689 0.18402 0.11616 0.15798 1.17416 0.81429 0.72376 0.73720 0.91011 0.90992 0.92908 0.18289 0.19213 0.22166 1.17465 0.81386 0.78686 0.33230 0.80972 0.80487 0.89243 0.20675 0.19901 0.13451 0.50170 0.17024 0.48134 0.14883 0.50550 0.19213 0.50980 0.23992 0.51140 0.23673 0.47715 0.14367 0.50160 0.23480 0.50222 0.22706 0.49995 0.18483 0.50069 0.18405 0.51173 0.23736 0.51048 0.25321 0.51031 0.25212 0.50231 0.24727 0.50493 0.22301 0.50427 0.23977 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 Cl O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.001596 -0.297027 -0.267131 -0.221036 -0.165714 -0.206989 -0.206662 -0.401980 -0.431892 -0.119967 -0.088827 -0.001654 0.015491 0.003288 0.379875 0.352507 0.196477 -0.491420 -0.059198 -0.376287 -0.339477 -0.452198 0.173934 0.420410 0.223642 -0.236331 -0.517405 0.454381 -0.416893 -0.522925 -0.795213 -0.154958 0.328067 0.369829 0.302371 0.250271 0.251864 0.379175 0.263600 0.270713 0.315211 0.315256 0.250910 0.236305 0.237561 0.250425 0.272065 0.255961 0.00000 3.35309638e+00 5.96498386e-01 4.25442183e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5227 1.5161 0.1081 8.6572 -235.7012 -183.6653 -197.8805 -0.9739 17.3397 -1.5628 -29.9522 22.0837 7.8685 -0.9739 17.3397 -1.5628 430.7262 52.2814 73.7275 -1.7002 -44.6770 236.4298 -20.1568 15.4530 -0.3971 9.9118 -27282.0904 -3266.3769 -2307.0580 -899.2620 1465.0243 337.3960 1039.6579 -116.9396 1087.5430 -4307.6252 -4300.8527 -898.6743 634.3138 -170.9458 77.7565 0 -1988.0057584 8.909E-9 2.36E-5 -22.2687419,16.4186966,5.8500452,-0.7240891,12.8916754,-1.1619072 C01 [X(C18H16Cl1N7O6)] 3.3530964 0.5964984 0.0425442 @ 0.000000581 -0.000013967 0.000014140 0.000012174 -0.000009221 -0.000018584 0.000011430 0.000004494 0.000010752 0.000014321 -0.000027660 0.000008496 0.000022726 0.000018780 0.000019971 -0.000000200 0.000000590 0.000007386 -0.000004707 0.000007619 -0.000002549 -0.000008875 -0.000010495 -0.000004806 -0.000004422 -0.000009263 -0.000026069 0.000109688 -0.000102262 0.000052034 -0.000090085 0.000079819 -0.000051497 -0.000072727 0.000002715 -0.000029120 0.000007467 -0.000011532 -0.000011544 0.000009490 -0.000009625 -0.000014770 0.000008858 0.000005753 0.000004236 0.000030477 -0.000019466 0.000025594 -0.000003810 0.000000165 0.000015702 -0.000011116 0.000010578 -0.000011260 -0.000050786 0.000027345 0.000001128 0.000011460 -0.000013544 -0.000005676 -0.000015559 0.000008756 0.000003263 0.000019192 -0.000003211 0.000005951 -0.000002119 -0.000004242 -0.000018353 0.000079771 0.000010548 0.000013536 -0.000012051 0.000007711 0.000010178 -0.000038414 0.000011009 -0.000026084 -0.000049132 0.000021062 -0.000013545 -0.000000552 -0.000020753 0.000034396 0.000036709 0.000004291 -0.000009541 -0.000003952 0.000021845 0.000010776 0.000010441 -0.000001725 0.000012226 -0.000017416 0.000019810 0.000013273 -0.000001105 0.000000942 0.000006950 0.000004584 -0.000007886 -0.000008893 0.000002089 0.000000306 -0.000001030 0.000008901 0.000004398 -0.000003690 -0.000000886 -0.000004192 -0.000003639 -0.000000054 0.000008332 0.000010102 -0.000001738 -0.000001319 0.000002356 -0.000000862 0.000002253 -0.000005266 0.000010804 -0.000000881 0.000006712 -0.000005385 -0.000004502 -0.000001542 0.000000124 -0.000008376 -0.000012611 -0.000004827 -0.000008083 -0.000008571 0.000000700 -0.000005132 -0.000010940 -0.000008569 0.000002660 0.000002441 -0.000005656 0.000012511 0.000008466 0.000003014 0.000003045 -0.000000484 445.6888999999997 AuxInfo=1/0/N:31,30,22,32,21,29,27,18,20,25,28,26,16,19,15,24,17,23,1,14,8,9,10,11,13,12,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1,30.1,31.1/rA:48ClOO1O1O1O1O1NNN2N2NNN1C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s5;s6s7;;s8;s9;s2s15;s15s16;s10s16;s17s19;s8;s21;s11;s12s23;s3s9;s1s23;s24;s13s27;s26s28;s2;s25;s14s22;s18;s8;s20;s21;s21;s9;s22;s22;s27;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000162281 EM64L-G09RevD.01 4-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H16ClN7O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 445.6888999999997 0 1 AuxInfo=1/0/N:31,30,22,32,21,29,27,18,20,25,28,26,16,19,15,24,17,23,1,14,8,9,10,11,13,12,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1,30.1,31.1/rA:48ClOO1O1O1O1O1NNN2N2NNN1C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s5;s6s7;;s8;s9;s2s15;s15s16;s10s16;s17s19;s8;s21;s11;s12s23;s3s9;s1s23;s24;s13s27;s26s28;s2;s25;s14s22;s18;s8;s20;s21;s21;s9;s22;s22;s27;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26968.inp" -scrdir="/scratch/" chk=000162281-Freq.chk nprocshared=8 mem=21GB #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 000162281 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 35 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000040 0.124028 0.024845 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.433329e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3216.4730451243 360 844 360 119 119 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 48 48 48 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 0 445.6888999999997 AuxInfo=1/0/N:31,30,22,32,21,29,27,18,20,25,28,26,16,19,15,24,17,23,1,14,8,9,10,11,13,12,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1,30.1,31.1/rA:48ClOO1O1O1O1O1NNN2N2NNN1C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s5;s6s7;;s8;s9;s2s15;s15s16;s10s16;s17s19;s8;s21;s11;s12s23;s3s9;s1s23;s24;s13s27;s26s28;s2;s25;s14s22;s18;s8;s20;s21;s21;s9;s22;s22;s27;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.736123 0.000000 9.200955 6.559348 0.000000 6.228886 7.993525 5.195553 0.000000 5.752530 7.080446 5.738765 2.286080 0.000000 6.398066 11.615653 10.441230 5.274728 5.795881 0.000000 5.301515 11.459681 11.484423 6.577471 6.801591 2.287519 0.000000 8.590015 2.625633 4.864984 7.989555 7.419632 12.486814 12.753023 0.000000 6.921597 5.640681 2.347429 3.331412 3.792607 8.393706 9.251654 4.925743 0.000000 4.291636 4.967579 4.980150 3.215281 2.919307 6.921121 7.255152 5.585359 2.680637 0.000000 2.999986 5.190697 6.307237 3.884927 3.320608 6.443440 6.409622 6.359808 4.011666 1.332202 0.000000 5.334880 7.397890 5.726213 1.296698 1.286182 5.029579 6.068821 7.743978 3.622594 2.637713 3.023376 0.000000 5.242933 10.878142 10.394996 5.376171 5.695954 1.294051 1.293442 11.969123 8.211708 6.401764 5.719489 4.927151 0.000000 11.448296 4.900494 8.055981 11.681074 11.129912 16.050173 16.098758 3.741406 8.542402 9.136221 9.732609 11.443526 15.430938 0.000000 7.392598 2.380543 4.224586 6.688951 6.151627 11.117141 11.399930 1.372954 3.755068 4.213311 5.025479 6.411641 10.602451 5.033472 0.000000 6.457100 4.240032 2.958510 4.293834 4.185848 8.999837 9.568262 3.725061 1.401077 2.393952 3.613819 4.210020 8.637820 7.388995 2.449238 0.000000 6.216742 1.399462 5.327889 6.655728 5.888871 10.545913 10.580323 2.413104 4.247887 3.726504 4.184811 6.144162 9.896494 5.594018 1.456658 2.849336 0.000000 7.477413 3.697529 2.863663 5.638917 5.409133 10.404571 10.928837 2.454013 2.474671 3.690610 4.787012 5.572839 10.024415 6.094147 1.417656 1.409831 2.487627 0.000000 5.077015 3.769143 4.389700 4.249306 3.791738 8.293472 8.585466 4.210735 2.432086 1.376754 2.314932 3.796901 7.764977 7.772812 2.839894 1.452569 2.439940 2.475435 0.000000 4.963722 2.485651 5.393067 5.595504 4.824191 9.194235 9.196497 3.685851 3.751461 2.489084 2.803794 4.976770 8.519331 6.959873 2.468051 2.500294 1.384221 2.867726 1.435508 0.000000 9.882194 4.079378 4.566907 8.564856 8.183630 13.363972 13.803758 1.465609 5.316194 6.555557 7.490206 8.498478 12.946782 3.565609 2.510820 4.384157 3.804569 2.975362 5.224239 4.973396 0.000000 11.066986 4.748721 5.949237 10.011432 9.461258 14.770160 15.165082 2.485694 6.807922 7.941621 8.796332 9.881568 14.330510 2.667935 3.784836 5.850464 4.861075 4.454277 6.587621 6.150907 1.549529 0.000000 2.798537 6.575183 7.066181 3.473170 3.118284 5.062775 5.059225 7.701578 4.719456 2.280934 1.397109 2.539544 4.325441 11.120879 6.349919 4.670585 5.572287 5.963027 3.551263 4.193927 8.774483 10.110676 0.000000 4.107886 7.562651 6.859501 2.379287 2.372053 4.161381 4.779814 8.334012 4.597001 2.797661 2.527641 1.483105 3.756122 11.917945 6.967298 4.942096 6.426019 6.324130 4.153279 5.106534 9.251714 10.633180 1.440360 0.000000 8.286375 6.621457 1.267572 3.942509 4.691899 9.180478 10.260066 5.388093 1.404333 4.067460 5.393962 4.542346 9.154961 8.824929 4.459994 2.523479 5.276567 3.045839 3.784189 5.013429 5.398453 6.851668 5.998471 5.679720 0.000000 1.808937 7.305703 8.434954 4.691014 4.381191 4.787993 4.164998 8.746897 6.089531 3.580146 2.434987 3.804703 3.762555 11.981001 7.431742 5.961277 6.483733 7.194630 4.736647 5.109483 9.907096 11.203626 1.433092 2.428121 7.373924 0.000000 4.632449 8.923435 7.977226 3.005966 3.321196 2.764521 3.644336 9.726676 5.799117 4.175649 3.800570 2.444920 2.485713 13.306521 8.358659 6.281217 7.811158 7.677058 5.541093 6.477633 10.622266 12.015552 2.497117 1.397999 6.748427 2.823925 0.000000 4.075348 9.410041 9.168939 4.354509 4.523196 2.371919 2.371921 10.510346 6.917989 4.959598 4.246809 3.739485 1.473293 13.962564 9.146494 7.241096 8.423489 8.612633 6.313087 7.046075 11.513227 12.885118 2.852209 2.408260 7.958155 2.416494 1.410147 0.000000 2.758279 8.700089 9.392422 5.066067 4.971038 3.648915 2.768430 10.088362 7.063599 4.744170 3.735234 4.291082 2.489969 13.365155 8.755857 7.125717 7.857671 8.421822 5.997723 6.477703 11.208161 12.531114 2.487105 2.813372 8.252389 1.397537 2.467545 1.414229 0.000000 6.026811 1.469171 7.779927 8.438982 7.384426 11.446588 11.022981 4.093362 6.544746 5.276197 5.119826 7.681919 10.586471 5.918108 3.739968 5.183413 2.452149 4.934134 4.340615 2.906389 5.541758 6.119997 6.424491 7.587123 7.678215 6.892382 8.870613 9.151545 8.269297 0.000000 8.763648 8.029630 2.452125 3.467174 4.766724 8.579819 9.921461 6.908155 2.457742 4.739872 5.983062 4.420429 8.748358 10.324031 5.946958 3.817445 6.654687 4.542446 4.849512 6.205573 6.886881 8.318707 6.261545 5.622877 1.520930 7.601359 6.438192 7.722281 8.255201 8.994766 0.000000 11.210776 4.657772 7.070469 10.892220 10.339652 15.442180 15.640855 2.964693 7.707154 8.528164 9.239713 10.698703 14.898520 1.193095 4.326963 6.619808 5.118917 5.264266 7.152991 6.485199 2.522267 1.474920 10.607116 11.291972 7.896692 11.573188 12.684418 13.434711 12.940070 5.871209 9.390800 0.000000 8.482018 4.577446 2.119064 6.004498 5.976116 11.007908 11.687888 2.753509 2.701190 4.542518 5.729242 6.128832 10.725359 6.117127 2.198123 2.149624 3.490474 1.090066 3.453434 3.957521 2.694544 4.186873 6.820154 7.026572 2.726289 8.100299 8.331597 9.354289 9.272332 5.901231 4.236810 5.178312 0.000000 8.637984 2.147338 5.878101 8.714153 8.016388 12.978124 13.085941 1.026005 5.777510 6.081274 6.681999 8.363806 12.378113 3.158190 2.042412 4.491187 2.514019 3.344589 4.714535 3.894555 2.161041 2.629589 8.062277 8.828896 6.348593 8.992911 10.224121 10.907301 10.367513 3.532550 7.863457 2.626291 3.760877 0.000000 4.087709 2.820705 6.413529 5.898945 4.984508 8.874933 8.640207 4.592365 4.595523 2.718251 2.478720 5.111743 8.082525 7.601572 3.481215 3.470912 2.182253 3.959495 2.164483 1.093045 5.952268 7.036737 3.821729 4.950136 5.929332 4.489866 6.250125 6.621711 5.881920 2.652888 7.008403 7.243451 5.048840 4.626782 0.000000 10.073512 4.588974 4.461480 8.685105 8.583700 13.513594 13.950806 2.129255 5.368571 6.757630 7.728743 8.744394 13.101689 3.704042 2.948642 4.551103 4.243386 3.196162 5.472011 5.328069 1.108745 2.190135 8.990349 9.462853 5.344820 10.103245 10.807109 11.685222 11.385249 6.021643 6.786631 2.825230 2.777329 2.771925 6.317913 0.000000 10.031947 4.652043 3.834381 8.055454 7.674462 13.013010 13.623180 2.111197 4.841662 6.387004 7.431670 8.051564 12.691978 4.568131 2.733628 4.103735 4.131054 2.750608 5.131566 5.126651 1.105317 2.163453 8.636359 8.951788 4.747556 9.863563 10.296363 11.287831 11.111245 6.111365 6.192161 3.447942 2.209466 2.977752 6.162723 1.784599 0.000000 6.308546 6.115487 3.242989 2.358352 3.084539 7.367061 8.262934 5.759125 1.030174 2.187279 3.449409 2.685073 7.203198 9.403990 4.499222 2.050172 4.720611 3.351247 2.504465 3.936313 6.274245 7.759904 3.916149 3.641158 2.092326 5.293104 4.794670 5.936689 6.167465 6.832983 2.552611 8.612145 3.710117 6.541274 4.586783 6.338855 5.831441 0.000000 12.002185 5.819395 6.074635 10.528379 10.105433 15.442843 15.945977 3.426939 7.277364 8.692918 9.633261 10.507155 15.066781 3.207230 4.638886 6.476646 5.833071 5.073968 7.369262 7.073316 2.174656 1.105237 10.912971 11.345186 7.113308 12.056011 12.708612 13.639901 13.357923 7.208205 8.511310 2.110024 4.587741 3.694013 8.007672 2.486979 2.483779 8.272579 0.000000 11.119447 4.751610 6.281082 10.085217 9.301884 14.774138 15.184286 2.773954 7.022158 8.028093 8.836781 9.857520 14.343031 3.196882 3.983833 6.040190 4.932769 4.709147 6.692605 6.202069 2.189640 1.106067 10.135719 10.638895 7.123183 11.235026 12.020691 12.900080 12.557012 6.054769 8.579466 2.107965 4.533335 2.827924 7.038069 3.103161 2.476893 7.936906 1.781222 0.000000 5.725275 9.714218 8.087576 2.905462 3.502587 2.428276 3.977797 10.310263 6.071364 4.865887 4.704853 2.660791 2.693933 13.958908 8.953405 6.748436 8.539743 8.145304 6.197831 7.252920 11.102721 12.508880 3.492052 2.183038 6.836839 3.916886 1.093171 2.173361 3.451622 9.760830 6.303009 13.271654 8.692789 10.879901 7.130389 11.281330 10.683809 5.055999 13.138356 12.504032 0.000000 2.903360 9.356196 10.422984 6.137770 6.032090 3.978496 2.429221 10.908011 8.091213 5.710836 4.614552 5.382077 2.694072 14.060646 9.601136 8.091868 8.618620 9.352636 6.907485 7.256980 12.076288 13.372890 3.481049 3.905467 9.295666 2.180637 3.448368 2.173429 1.092360 8.789332 9.308398 13.702568 10.233342 11.120177 6.561190 12.242174 12.037469 7.212691 14.229601 13.404192 4.339702 0.000000 6.910973 2.054132 8.604248 9.527588 8.432591 12.493142 11.995750 4.476243 7.533263 6.371967 6.205265 8.768472 11.606381 5.563504 4.433168 6.149876 3.328796 5.740628 5.401683 3.974654 5.846389 6.165692 7.492403 8.671676 8.605112 7.894711 9.943341 10.185097 9.256900 1.098886 9.966925 5.697810 6.630530 3.706644 3.747258 6.345187 6.526810 7.877687 7.262118 6.067583 10.841977 9.720672 0.000000 5.651567 2.126898 7.945901 8.125492 6.825701 10.915648 10.500741 4.620619 6.548830 5.050972 4.769680 7.242590 10.063224 6.736173 4.114214 5.247912 2.767186 5.176471 4.268008 2.890708 6.070319 6.664940 5.993159 7.128224 7.741366 6.442107 8.379298 8.647667 7.785437 1.105788 8.988465 6.582071 6.184195 4.173767 2.436658 6.664475 6.483108 6.737497 7.752748 6.449725 9.262967 8.309352 1.807949 0.000000 5.340346 2.126646 7.924447 8.262085 7.419680 11.023069 10.470846 4.610072 6.528785 5.047186 4.758505 7.539351 10.103900 6.445904 4.095961 5.227167 2.758291 5.149967 4.257877 2.887154 6.041630 6.765161 6.023680 7.281183 7.723004 6.356200 8.515172 8.688333 7.723516 1.105748 8.970140 6.465755 6.149767 4.137040 2.445662 6.351320 6.639338 6.724479 7.821025 6.840923 9.456850 8.179053 1.807812 1.810782 0.000000 8.963907 8.476715 2.931792 3.888622 5.523876 8.721403 10.021374 7.353197 3.011234 5.156739 6.350934 4.961416 8.888295 10.623615 6.411270 4.320774 7.113310 5.024425 5.311510 6.656637 7.296516 8.762102 6.584700 5.985115 2.156989 7.836724 6.712843 7.918224 8.440677 9.427824 1.106145 9.748872 4.697023 8.295570 7.437359 7.033941 6.698946 3.050191 8.918133 9.142354 6.583508 9.450869 10.396981 9.513217 9.295178 0.000000 8.182938 8.188184 3.330889 2.465689 3.919900 7.544826 8.965584 7.379427 2.586777 4.334128 5.472308 3.498052 7.762563 10.939574 6.291929 3.970460 6.792695 4.948901 4.728057 6.143586 7.535997 8.976236 5.549941 4.741386 2.197514 6.873659 5.459912 6.784433 7.419946 9.014807 1.102506 10.026436 4.852502 8.285209 6.820731 7.528613 6.858428 2.259650 9.261704 9.154633 5.254120 8.483845 10.035566 8.894328 8.962524 1.791105 0.000000 9.771969 8.708039 2.636392 4.248987 5.375172 9.284273 10.764049 7.361080 3.314108 5.687830 6.941073 5.190650 9.553362 10.680475 6.528454 4.590199 7.363930 5.120336 5.717391 7.027048 7.163727 8.501461 7.211522 6.493530 2.145761 8.572414 7.251815 8.584729 9.193236 9.748452 1.101013 9.679183 4.640736 8.352916 7.873488 7.096008 6.349920 3.520926 8.578423 8.719695 7.009182 10.259209 10.686127 9.723721 9.810962 1.780092 1.803267 0.000000 C18H16ClN7O6 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 0 445.6888999999997 AuxInfo=1/0/N:31,30,22,32,21,29,27,18,20,25,28,26,16,19,15,24,17,23,1,14,8,9,10,11,13,12,3,6,7,4,5,2/E:(28,29)(30,31)/CRV:4.2,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,23.2,24.2,27.1,28.1,29.1,30.1,31.1/rA:48ClOO1O1O1O1O1NNN2N2NNN1C3C3C3C3C3C3CCC3C3C3C3C3C3C3CCC2HHHHHHHHHHHHHHHH/rB:;;;;;;;;;s10;s4s5;s6s7;;s8;s9;s2s15;s15s16;s10s16;s17s19;s8;s21;s11;s12s23;s3s9;s1s23;s24;s13s27;s26s28;s2;s25;s14s22;s18;s8;s20;s21;s21;s9;s22;s22;s27;s29;s30;s30;s30;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2295647 0.0569855 0.0468862 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= 26106 NPrTT= 135140 LenC2= 19306 LenP2D= 57677. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 360 RedAO= T EigKep= 1.82D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 328 328 328 328 328 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1987.27594771934 -1987.39116498876 -0.115217269424 -1982.52747985811 4.863685130656 -1987.48061139426 -4.953131536152 -1985.41595703534 2.064654358913 -1987.94683280895 -2.530875773602 -1987.93888264744 0.007950161506 -1987.98507855705 -0.046195909610 -1988.00239871867 -0.017320161624 -1988.00510972514 -0.002711006464 -1988.00537386297 -0.000264137836 -1988.00564878397 -0.000274920994 -1988.00569665348 -0.000047869508 -1988.00570136410 -0.000004710623 -1988.00572242187 -0.000021057769 -1988.00572757785 -0.000005155976 -1988.00568888632 0.000038691529 -1988.00568631920 0.000002567113 -1988.00568961738 -0.000003298178 -1988.00568917937 0.000000438009 -1988.00568966000 -0.000000480628 -1988.00568970441 -0.000000044414 -1988.00568970869 -0.000000004275 -1988.00568970937 -0.000000000677 -1988.00568970950 -0.000000000129 -1988.00568970943 0.000000000066 -1988.00568971 26 1.979949573477e+03 -1.109491061994e+04 3.910482311632e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=2135168524. IVT= 413074 IEndB= 413074 NGot= 2818572288 MDV= 706926525 LenX= 706926525 LenY= 706796484 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= 64980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 2818571444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=2134770035. 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= 64980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.87D-14 1.00D-09 XBig12= 1.01D+04 9.37D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.87D-14 1.00D-09 XBig12= 2.24D+03 1.02D+01. 144 vectors produced by pass 2 Test12= 2.87D-14 1.00D-09 XBig12= 9.48D+00 3.05D-01. 144 vectors produced by pass 3 Test12= 2.87D-14 1.00D-09 XBig12= 1.21D-02 1.12D-02. 125 vectors produced by pass 4 Test12= 2.87D-14 1.00D-09 XBig12= 4.20D-06 1.34D-04. 40 vectors produced by pass 5 Test12= 2.87D-14 1.00D-09 XBig12= 4.35D-10 3.36D-06. 3 vectors produced by pass 6 Test12= 2.87D-14 1.00D-09 XBig12= 9.29D-14 4.19D-08. 1 vectors produced by pass 7 Test12= 2.87D-14 1.00D-09 XBig12= 3.90D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 745 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 434.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 810.297 -4.420 348.139 -3.378 7.267 146.316 2365.406 -49.263 787.318 -35.841 27.642 300.159 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6789.500S Mon Sep 4 12:33:51 2017 -100.72559 -18.83404 -18.82273 -18.82088 -18.80387 -18.80366 -18.75833 -14.23240 -14.21573 -14.06950 -14.06784 -14.05992 -14.05626 -14.04569 -10.02667 -10.00298 -10.00281 -10.00101 -10.00011 -9.99573 -9.99319 -9.99299 -9.99007 -9.98532 -9.97955 -9.97894 -9.96965 -9.96324 -9.95870 -9.93869 -9.93074 -9.90626 -9.20442 -7.03066 -7.01653 -7.01553 -1.12922 -1.11257 -1.01012 -0.97355 -0.97227 -0.96616 -0.95754 -0.91326 -0.88807 -0.86767 -0.85831 -0.81197 -0.80783 -0.78815 -0.76952 -0.75041 -0.72675 -0.71903 -0.69058 -0.68847 -0.67336 -0.66048 -0.65471 -0.62559 -0.59483 -0.57577 -0.57009 -0.55826 -0.54331 -0.53418 -0.51931 -0.50792 -0.50614 -0.50032 -0.49491 -0.48547 -0.47960 -0.47467 -0.47403 -0.46705 -0.45500 -0.44656 -0.44450 -0.43634 -0.43466 -0.43049 -0.42824 -0.42438 -0.41477 -0.41282 -0.41215 -0.40865 -0.40608 -0.40197 -0.38868 -0.37968 -0.37387 -0.36433 -0.35950 -0.35760 -0.35177 -0.34934 -0.32941 -0.32689 -0.32504 -0.32315 -0.32014 -0.31464 -0.30853 -0.29030 -0.28953 -0.28616 -0.27473 -0.27290 -0.26994 -0.26110 -0.25435 -0.24871 -0.24290 -0.22843 -0.22414 -0.21251 -0.20307 -0.15617 -0.14887 -0.12692 -0.08434 -0.06987 -0.05420 -0.04689 -0.04039 -0.03993 -0.02709 -0.01782 0.00351 0.03534 0.04013 0.05980 0.06071 0.06385 0.06805 0.07729 0.07973 0.08376 0.09048 0.09486 0.10367 0.10590 0.11103 0.12164 0.12248 0.12805 0.13059 0.13772 0.14028 0.14426 0.14625 0.15013 0.15180 0.15487 0.16034 0.16720 0.17015 0.17862 0.18166 0.18491 0.18861 0.19571 0.20040 0.20376 0.20660 0.21346 0.22203 0.22628 0.23374 0.23638 0.24052 0.24744 0.25197 0.25660 0.26047 0.26231 0.26620 0.26945 0.27378 0.27725 0.28010 0.28437 0.28863 0.29310 0.30097 0.30396 0.30567 0.30912 0.31435 0.31815 0.32703 0.33196 0.33574 0.34201 0.34644 0.34917 0.35399 0.36063 0.36252 0.36459 0.36810 0.37137 0.37379 0.37844 0.38356 0.38604 0.39073 0.39754 0.40674 0.40746 0.41296 0.42463 0.42971 0.44139 0.44497 0.45266 0.45915 0.46958 0.47478 0.47948 0.49106 0.49757 0.50421 0.51106 0.51797 0.52207 0.52660 0.53101 0.54503 0.55374 0.55537 0.55964 0.56795 0.57658 0.58002 0.59219 0.59432 0.59877 0.60883 0.61036 0.62022 0.62463 0.62914 0.63982 0.64902 0.65896 0.66692 0.67307 0.67593 0.68634 0.69525 0.70249 0.71231 0.71861 0.72868 0.73291 0.73680 0.75661 0.76889 0.77386 0.78475 0.78795 0.79096 0.79709 0.80345 0.81112 0.81931 0.82307 0.83159 0.83793 0.86370 0.87817 0.88360 0.89607 0.90638 0.91949 0.92518 0.94535 0.96126 0.97331 0.98964 1.00489 1.01437 1.02958 1.03534 1.03994 1.05231 1.05542 1.06867 1.07027 1.07349 1.08401 1.09468 1.10301 1.10778 1.12148 1.14267 1.16461 1.17280 1.20183 1.20605 1.24712 1.25958 1.26765 1.29127 1.29992 1.32697 1.34293 1.36053 1.36520 1.39273 1.40602 1.43831 1.50402 1.51955 1.54543 1.56492 1.66141 1.66806 1.72623 1.75691 1.77801 5.85834 5.89261 5.90393 8.81993 22.21456 22.24678 22.39643 22.41034 22.48641 22.51871 22.52053 22.53867 22.55296 22.58839 22.59706 22.61705 22.62092 22.65545 22.66480 22.69981 22.73784 22.75622 31.30872 31.34333 31.45122 31.46731 31.49716 31.50458 31.57398 41.44464 41.46902 41.51734 41.52365 41.52673 41.55676 217.72454 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 Cl O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.001658 -0.297027 -0.267224 -0.221071 -0.165692 -0.206997 -0.206670 -0.401962 -0.432132 -0.119967 -0.088811 -0.001689 0.015436 0.003279 0.380095 0.352769 0.196490 -0.491773 -0.059389 -0.376187 -0.339730 -0.452215 0.174049 0.420458 0.223889 -0.236465 -0.517451 0.454491 -0.416855 -0.522890 -0.795210 -0.154900 0.328041 0.369828 0.302399 0.250329 0.251911 0.379197 0.263608 0.270727 0.315215 0.315269 0.250911 0.236286 0.237551 0.250410 0.272056 0.255954 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 Cl O O O O O O N N N N N N N C C C C C C C C C C C C C C C C C C 0.001658 -0.297027 -0.267224 -0.221071 -0.165692 -0.206997 -0.206670 -0.032135 -0.052935 -0.119967 -0.088811 -0.001689 0.015436 0.003279 0.380095 0.352769 0.196490 -0.163732 -0.059389 -0.073789 0.162510 0.082120 0.174049 0.420458 0.223889 -0.236465 -0.202236 0.454491 -0.101586 0.201859 -0.016790 -0.154900 0.00000 -3.34609192e+00 -5.17385937e-01 3.71519880e-01 8.10297297e+02 -4.41968787e+00 3.48138822e+02 -3.37781827e+00 7.26695389e+00 1.46316317e+02 -4.6744 -3.7481 -1.0419 -0.0014 0.0005 0.0011 12.6163 18.6805 22.5848 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5454 18.6588 22.5758 28.7001 44.4849 48.9038 55.6576 61.0190 71.3585 81.4281 87.5940 92.1519 95.4132 106.2716 114.5679 122.3667 133.0380 148.5622 162.1507 166.9167 186.6210 190.2663 194.7398 209.7106 220.4937 239.9113 253.6487 293.3723 300.3001 307.0931 314.5106 318.1141 331.0056 342.4412 357.7946 371.9535 397.2356 423.0899 455.7614 462.4886 488.0843 507.6905 517.6823 527.7194 533.7504 554.6015 571.0960 591.9324 598.9443 607.2371 621.4969 631.8462 672.2066 686.4123 696.3360 699.3781 706.1359 725.5491 751.6955 758.0718 767.8490 817.0629 820.7754 837.9676 842.8574 868.9553 888.0233 897.3154 908.4349 922.3596 928.0027 930.8317 938.8923 981.1140 1011.5706 1028.7200 1046.1767 1049.2320 1060.2406 1108.1776 1117.8739 1127.0956 1136.7118 1161.6211 1176.4518 1185.8397 1198.0379 1205.7283 1215.8745 1222.5329 1230.6925 1234.9136 1253.7949 1268.8807 1311.1201 1324.0658 1334.4925 1347.6068 1359.1604 1370.1155 1375.8821 1381.0825 1394.4866 1420.7575 1425.1022 1437.9192 1442.5586 1450.5291 1458.4103 1466.0131 1474.3602 1476.1277 1484.0053 1489.1797 1520.9484 1544.9789 1549.1241 1560.8283 1588.5190 1618.5021 1625.8505 2200.4271 2976.3887 2978.8073 2996.2141 3010.2222 3045.8608 3071.6320 3073.7480 3088.5256 3126.0083 3141.7656 3173.2864 3182.0840 3190.6132 3191.3730 3420.2924 3491.3959 10.0788 8.0677 7.8931 7.9551 5.3127 8.4963 7.3917 12.7094 2.5571 3.3062 5.3584 2.0709 4.0382 6.7364 6.0314 6.7496 4.3831 13.2744 5.5019 5.7435 5.2272 6.6086 2.3130 2.8247 5.2846 1.9063 4.2818 4.5300 7.9945 7.0862 9.9860 7.4909 7.3169 9.6103 5.2700 3.0852 7.2961 7.8756 4.2672 8.1847 4.7086 5.3131 8.0889 7.1646 4.7431 4.9785 4.4934 3.4304 6.5318 4.3203 1.2499 6.8894 6.2525 7.4001 9.1283 6.9408 8.9023 8.0791 3.6001 3.9130 4.4034 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