Gaussian 09 GINC-KIMIK2109 CBGUSER 000153060 EM64L-G09RevD.01 1-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 317.1046999999998 0 1 AuxInfo=1/0/N:15,12,13,11,9,7,22,6,20,21,16,14,8,5,17,18,19,10,1,2,4,3/E:(2,3)(9,10)(16,17)(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:47ClClO1NCCCCCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s3s5;s9;s4;s4;s10;s11;s14;s16;s1s17;s2s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20711.inp" -scrdir="/scratch/" chk=000153060.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 000153060 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 35 35 16 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 (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 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 18 19 10 8 12 13 6 8 10 23 7 24 25 9 26 27 28 29 11 30 31 14 15 32 33 34 35 36 37 38 39 16 40 41 42 43 17 44 18 19 20 21 22 45 22 46 47 1.7308 1.7306 1.2293 1.4586 1.4638 1.464 1.5424 1.5381 1.5297 1.0966 1.5342 1.0958 1.0974 1.5322 1.0957 1.0972 1.0984 1.099 1.5307 1.0976 1.0975 1.4933 1.5206 1.0964 1.0964 1.097 1.0963 1.0941 1.0958 1.0961 1.0957 1.3404 1.0847 1.0944 1.0945 1.0945 1.4737 1.0874 1.3896 1.3895 1.3948 1.3949 1.3949 1.087 1.3948 1.0872 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 6 6 6 8 8 10 5 5 5 7 7 24 6 6 6 9 9 26 4 4 4 5 5 28 7 7 7 11 11 30 3 3 5 9 9 9 15 15 32 4 4 4 34 34 35 4 4 4 37 37 38 10 10 16 11 11 11 41 41 42 14 14 17 16 16 18 1 1 17 2 2 17 18 18 22 19 19 22 20 20 21 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 13 8 10 23 10 23 23 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 11 30 31 30 31 31 5 14 14 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 41 42 43 42 43 43 17 44 44 18 19 19 17 20 20 17 21 21 22 45 45 22 46 46 21 47 47 110.61 110.5892 110.3025 112.3349 110.7441 108.3396 107.6495 111.4303 106.1785 112.2281 110.312 110.1809 108.1878 109.1235 106.6287 113.3426 110.557 108.9648 108.3518 108.6908 106.7064 111.9941 109.3881 110.6885 108.8623 109.4439 106.2852 115.7009 108.7489 108.4855 108.3834 108.8152 106.3096 122.044 121.6618 116.2805 113.5993 109.2184 109.167 109.0094 108.8045 106.821 110.2119 112.4156 112.3253 107.5071 104.7262 109.2688 110.5426 112.2196 110.5795 108.372 106.5445 108.3818 120.3162 118.0237 121.6593 110.3438 110.8893 110.87 108.1659 108.184 108.2906 124.6496 121.1461 114.2043 119.618 119.6154 120.7666 122.6416 117.7366 119.6218 122.6516 117.7383 119.6101 119.9936 120.9936 119.0128 120.0018 120.9892 119.0091 120.0062 119.9986 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 8 8 8 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 8 8 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 3 3 5 5 9 9 9 32 32 32 33 33 33 10 10 40 40 14 14 44 44 16 16 19 19 16 16 18 18 1 1 17 17 2 2 17 17 18 18 45 45 19 19 46 46 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 28 29 5 28 29 34 35 36 34 35 36 37 38 39 37 38 39 7 24 25 7 24 25 7 24 25 4 28 29 4 28 29 4 28 29 3 14 3 14 3 14 9 26 27 9 26 27 9 26 27 11 30 31 11 30 31 11 30 31 15 32 33 15 32 33 15 32 33 16 40 16 40 41 42 43 41 42 43 41 42 43 17 44 17 44 18 19 18 19 1 20 1 20 2 21 2 21 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 47 55.3051 176.0872 -67.1263 177.8033 -61.4146 55.3719 171.6361 51.7268 -72.0036 48.9707 -70.9386 165.3311 58.6575 -62.4511 176.4017 -178.6649 60.2265 -60.9207 -177.1548 -56.4365 61.0248 62.44 -176.8417 -59.3804 -53.628 67.0903 -175.4484 59.3399 -61.7464 -177.5228 -178.4819 60.4318 -55.3446 -62.4422 176.4715 60.6951 32.6235 -148.704 -90.5339 88.1385 150.0245 -31.303 177.72 -60.4044 56.5647 55.7829 177.6586 -65.3723 -59.8581 62.0175 178.9866 -176.0794 -53.8725 61.3525 60.8216 -176.9715 -61.7464 -54.7701 67.4368 -177.3381 -177.8753 60.2056 -56.2572 59.7236 -62.1955 -178.6583 -55.4821 -177.4012 66.136 -0.9272 178.7579 -179.6051 0.08 -179.9666 60.2045 -60.1276 -57.9315 -177.7604 61.9075 58.2135 -61.6154 178.0525 179.7028 -0.2508 0.0293 -179.9242 -88.9346 91.0409 91.0218 -89.0027 0.0277 179.9752 -179.9475 0.0 0.006 -179.9665 179.9812 0.0087 179.946 -0.0365 -0.004 -179.9866 -179.9873 0.0173 -0.0134 179.9912 -0.0007 -179.9879 179.9822 -0.005 0.0094 179.9966 -179.9951 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 282 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 47 47 47 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= 18145 NPrTT= 88945 LenC2= 14705 LenP2D= 43905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 5.99D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00204 0.00264 0.00272 0.00315 0.00335 0.00352 0.00415 0.00497 0.00756 0.00828 0.00900 0.01853 0.02013 0.02091 0.02144 0.02155 0.02157 0.02160 0.02164 0.02200 0.02258 0.02372 0.02539 0.02818 0.03205 0.03449 0.03482 0.03498 0.03533 0.03978 0.04527 0.04648 0.04767 0.04802 0.04849 0.04878 0.05535 0.05614 0.05641 0.05863 0.07033 0.07062 0.07479 0.07548 0.08323 0.08356 0.08436 0.08446 0.09437 0.12065 0.12223 0.12277 0.12343 0.12883 0.14232 0.15389 0.15729 0.15983 0.15984 0.15990 0.16001 0.16002 0.16007 0.16016 0.16028 0.16083 0.16206 0.16321 0.16425 0.16944 0.17703 0.18508 0.18966 0.19596 0.20120 0.21591 0.21890 0.21960 0.22099 0.22366 0.23612 0.24083 0.24748 0.25046 0.25604 0.28070 0.28412 0.29030 0.29101 0.29188 0.29432 0.29703 0.30004 0.30391 0.31819 0.32607 0.33712 0.33870 0.33952 0.33959 0.33987 0.33996 0.34013 0.34046 0.34083 0.34087 0.34112 0.34133 0.34149 0.34160 0.34235 0.34244 0.34297 0.34307 0.34317 0.34677 0.34793 0.35139 0.35203 0.35274 0.35316 0.36220 0.36655 0.37926 0.38854 0.41063 0.43901 0.45883 0.46441 0.49689 0.51045 0.57849 0.59413 0.87580 RFO step: Lambda=-2.45058858D-08. 1 2 0.00116277 0.00000067 0.00000024 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 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 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 3.45520 3.45104 2.39652 2.79688 2.78905 2.79300 2.91320 2.95766 2.90433 2.09984 2.91938 2.09162 2.09343 2.91984 2.09517 2.10027 2.09123 2.11941 2.92050 2.09855 2.09748 2.82740 2.91817 2.09677 2.09607 2.08701 2.11788 2.08571 2.08667 2.11635 2.08813 2.58613 2.06559 2.08976 2.09106 2.09128 2.77649 2.07724 2.70479 2.71201 2.65823 2.65398 2.66592 2.06554 2.66655 2.06528 2.06752 1.97617 1.95803 1.95318 1.95060 1.97143 1.91150 1.87541 1.88189 1.86912 1.97953 1.88080 1.89315 1.92430 1.90295 1.88038 1.97043 1.91048 1.91035 1.90196 1.90460 1.86291 1.97071 1.88631 1.94230 1.87698 1.91624 1.86692 1.97702 1.90976 1.90501 1.90725 1.90581 1.85500 2.12961 2.12736 2.02565 1.97316 1.90535 1.90379 1.91184 1.91159 1.85431 1.91078 1.97236 1.92890 1.88621 1.87667 1.88599 1.91470 1.98197 1.91122 1.88625 1.88470 1.88234 2.09994 2.04202 2.14077 1.94773 1.93615 1.93704 1.88114 1.88153 1.87743 2.26859 2.00288 2.01089 2.21501 2.08112 1.98669 2.12075 2.00385 2.15798 2.09093 2.02525 2.16680 2.08616 2.08813 2.10888 2.07746 2.09354 2.11219 2.09119 2.09517 2.09681 1.28116 -2.92805 -0.88307 -2.77071 -0.69674 1.34825 -3.10531 1.07458 -1.04133 0.94404 -1.15925 3.00802 0.99115 -1.12143 3.05669 -3.04857 1.12203 -0.98304 -2.91640 -0.78122 1.24994 1.24939 -2.89861 -0.86745 -0.83213 1.30305 -2.94898 1.11848 -0.96090 -2.98622 -2.99263 1.21117 -0.81414 -0.98317 -3.06256 1.19531 0.41707 -2.76027 -1.74235 1.36350 2.52292 -0.65442 -3.13950 -1.01763 1.01853 1.03283 -3.12849 -1.09233 -1.02817 1.09370 3.12986 -3.13344 -1.00082 1.02242 1.02307 -3.12749 -1.10425 -1.00505 1.12758 -3.13238 -3.13626 1.01426 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-0.00027 -0.00026 -0.00030 -0.00031 -0.00029 -0.00033 0.00017 0.00015 0.00017 0.00016 0.00013 0.00015 0.00020 0.00018 0.00020 0.00019 0.00019 0.00020 0.00023 0.00023 0.00024 0.00023 0.00023 0.00024 -0.00008 -0.00020 0.00022 0.00011 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 -0.00002 0.00009 0.00010 0.00021 -0.00004 -0.00013 -0.00015 -0.00024 0.00010 -0.00008 0.00018 0.00000 -0.00002 -0.00005 -0.00009 -0.00013 -0.00006 -0.00009 0.00011 0.00008 0.00011 0.00004 0.00014 0.00007 -0.00010 -0.00004 -0.00007 -0.00001 -0.00002 -0.00008 0.00005 0.00000 0.00007 -0.00007 0.00013 -0.00001 -0.00002 0.00002 0.00002 0.00011 -0.00007 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00004 -0.00003 -0.00002 -0.00014 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00024 0.00000 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0.00036 0.00014 0.00041 0.00019 -0.00090 -0.00090 -0.00087 -0.00094 -0.00093 -0.00091 -0.00088 -0.00088 -0.00085 0.00061 0.00059 0.00062 0.00059 0.00057 0.00060 0.00061 0.00058 0.00061 0.00047 0.00050 0.00049 0.00055 0.00057 0.00057 0.00050 0.00052 0.00052 0.00080 0.00068 0.00102 0.00090 0.00001 -0.00001 0.00002 -0.00005 -0.00006 -0.00003 0.00000 -0.00002 0.00001 -0.00035 -0.00025 -0.00021 -0.00012 -0.00092 -0.00075 -0.00102 -0.00085 0.00020 0.00017 0.00004 0.00001 -0.00035 -0.00031 -0.00020 -0.00016 0.00010 0.00007 0.00013 0.00009 0.00021 0.00015 0.00017 0.00010 -0.00012 -0.00006 -0.00009 -0.00003 -0.00002 -0.00008 0.00005 -0.00001 3.45527 3.45096 2.39665 2.79687 2.78902 2.79301 2.91322 2.95777 2.90425 2.09986 2.91938 2.09162 2.09342 2.91987 2.09516 2.10028 2.09123 2.11938 2.92055 2.09852 2.09746 2.82727 2.91819 2.09676 2.09606 2.08700 2.11788 2.08571 2.08666 2.11636 2.08815 2.58616 2.06560 2.08974 2.09106 2.09127 2.77646 2.07724 2.70478 2.71206 2.65824 2.65396 2.66590 2.06553 2.66656 2.06527 2.06752 1.97621 1.95827 1.95318 1.95053 1.97147 1.91153 1.87536 1.88182 1.86923 1.97961 1.88082 1.89312 1.92425 1.90296 1.88036 1.97040 1.91051 1.91037 1.90196 1.90458 1.86291 1.97065 1.88645 1.94231 1.87699 1.91611 1.86697 1.97700 1.90970 1.90505 1.90729 1.90579 1.85504 2.12948 2.12732 2.02581 1.97315 1.90531 1.90379 1.91184 1.91161 1.85434 1.91081 1.97234 1.92894 1.88617 1.87671 1.88595 1.91473 1.98204 1.91123 1.88620 1.88467 1.88231 2.10010 2.04202 2.14062 1.94775 1.93613 1.93701 1.88115 1.88155 1.87744 2.26853 2.00295 2.01088 2.21501 2.08112 1.98669 2.12074 2.00385 2.15799 2.09089 2.02532 2.16677 2.08615 2.08809 2.10893 2.07748 2.09351 2.11219 2.09120 2.09518 2.09679 1.28168 -2.92747 -0.88234 -2.76995 -0.69591 1.34921 -3.10500 1.07493 -1.04094 0.94399 -1.15927 3.00805 0.98997 -1.12261 3.05550 -3.04950 1.12110 -0.98397 -2.91626 -0.78109 1.25004 1.24962 -2.89840 -0.86727 -0.83209 1.30308 -2.94898 1.11881 -0.96071 -2.98602 -2.99233 1.21134 -0.81397 -0.98281 -3.06233 1.19555 0.41734 -2.76023 -1.74198 1.36364 2.52333 -0.65424 -3.14041 -1.01853 1.01765 1.03189 -3.12942 -1.09324 -1.02905 1.09282 3.12901 -3.13283 -1.00022 1.02304 1.02366 -3.12691 -1.10365 -1.00445 1.12816 -3.13176 -3.13578 1.01476 -1.00453 1.01345 -1.11919 -3.13848 -1.00888 -3.14152 1.12237 -0.03704 3.13572 3.14048 0.03005 -3.14065 1.04457 -1.04157 -1.01167 -3.10964 1.08741 1.01566 -1.08230 3.11474 -3.12128 -0.02608 -0.01266 3.08253 -0.41084 2.76171 2.77733 -0.33331 -0.01934 -3.12138 3.09272 -0.00931 -0.03535 3.12885 3.13330 0.01431 -3.10560 0.03087 -0.00116 3.13531 -3.12835 0.01151 -0.00860 3.13126 0.00777 -3.13816 -3.12864 0.00862 -0.00313 -3.14038 3.14022 0.00297 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000007 0.004519 0.001163 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.125031e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 18 19 10 8 12 13 6 8 10 23 7 24 25 9 26 27 28 29 11 30 31 14 15 32 33 34 35 36 37 38 39 16 40 41 42 43 17 44 18 19 20 21 22 45 22 46 47 1.8284 1.8262 1.2682 1.48 1.4759 1.478 1.5416 1.5651 1.5369 1.1112 1.5449 1.1068 1.1078 1.5451 1.1087 1.1114 1.1066 1.1215 1.5455 1.1105 1.1099 1.4962 1.5442 1.1096 1.1092 1.1044 1.1207 1.1037 1.1042 1.1199 1.105 1.3685 1.0931 1.1059 1.1065 1.1067 1.4693 1.0992 1.4313 1.4351 1.4067 1.4044 1.4107 1.093 1.4111 1.0929 1.0941 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 12 6 6 6 8 8 10 5 5 5 7 7 24 6 6 6 9 9 26 4 4 4 5 5 28 7 7 7 11 11 30 3 3 5 9 9 9 15 15 32 4 4 4 34 34 35 4 4 4 37 37 38 10 10 16 11 11 11 41 41 42 14 14 17 16 16 18 1 1 17 2 2 17 18 18 22 19 19 22 20 20 21 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 13 13 8 10 23 10 23 23 7 24 25 24 25 25 9 26 27 26 27 27 5 28 29 28 29 29 11 30 31 30 31 31 5 14 14 15 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 41 42 43 42 43 43 17 44 44 18 19 19 17 20 20 17 21 21 22 45 45 22 46 46 21 47 47 113.2264 112.1867 111.909 111.7612 112.9548 109.5206 107.4531 107.8241 107.0926 113.4189 107.762 108.4693 110.2544 109.031 107.7377 112.8973 109.4623 109.455 108.9744 109.1258 106.7369 112.9135 108.0777 111.2855 107.5429 109.7923 106.9668 113.275 109.4213 109.1491 109.2776 109.195 106.284 122.0175 121.8887 116.0609 113.0537 109.1684 109.0793 109.5401 109.5261 106.2444 109.4798 113.0082 110.5181 108.0719 107.5254 108.0591 109.7041 113.5586 109.505 108.0743 107.9853 107.8503 120.3178 116.9994 122.6572 111.5967 110.933 110.9844 107.7813 107.804 107.5689 129.9805 114.7566 115.2153 126.9109 119.2396 113.8288 121.5098 114.8122 123.6429 119.8014 116.0384 124.1486 119.5283 119.6412 120.8299 119.0297 119.9509 121.0194 119.8164 120.0447 120.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 8 8 8 10 10 10 23 23 23 6 6 6 10 10 10 23 23 23 6 6 8 8 23 23 5 5 5 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 3 3 5 5 9 9 9 32 32 32 33 33 33 10 10 40 40 14 14 44 44 16 16 19 19 16 16 18 18 1 1 17 17 2 2 17 17 18 18 45 45 19 19 46 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 28 29 5 28 29 34 35 36 34 35 36 37 38 39 37 38 39 7 24 25 7 24 25 7 24 25 4 28 29 4 28 29 4 28 29 3 14 3 14 3 14 9 26 27 9 26 27 9 26 27 11 30 31 11 30 31 11 30 31 15 32 33 15 32 33 15 32 33 16 40 16 40 41 42 43 41 42 43 41 42 43 17 44 17 44 18 19 18 19 1 20 1 20 2 21 2 21 22 45 22 45 22 46 22 46 21 47 21 47 20 47 20 73.4052 -167.765 -50.5961 -158.7499 -39.9201 77.2488 -177.921 61.5691 -59.6641 54.0897 -66.4202 172.3466 56.7888 -64.2534 175.1352 -174.6704 64.2875 -56.3239 -167.0974 -44.7605 71.6163 71.585 -166.0782 -49.7013 -47.6777 74.6592 -168.964 64.0844 -55.0556 -171.0976 -171.4648 69.3952 -46.6468 -56.3317 -175.4717 68.4864 23.8963 -158.1521 -99.8291 78.1226 144.5527 -37.4956 -179.8802 -58.3061 58.3574 59.1766 -179.2494 -62.5859 -58.9096 62.6644 179.3279 -179.5331 -57.3425 58.5802 58.6176 -179.1918 -63.2691 -57.5851 64.6054 -179.4719 -179.6943 58.1128 -57.5835 58.0352 -64.1578 -179.8541 -57.8331 -180.0261 64.2776 -2.168 179.6248 179.8775 1.6702 -179.9465 59.8497 -59.6788 -57.9617 -178.1656 62.3059 58.1934 -62.0105 178.461 -178.816 -1.48 -0.7133 176.6227 -23.4867 158.2772 159.1873 -19.0487 -1.1196 -178.8516 177.1979 -0.5342 -2.0054 179.2876 179.5364 0.8294 -177.9438 1.7649 -0.0739 179.6348 -179.2535 0.651 -0.5022 179.4022 0.4524 -179.7998 -179.2528 0.4951 -0.1781 -179.9257 179.9184 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 317.1046999999998 AuxInfo=1/0/N:15,12,13,11,9,7,22,6,20,21,16,14,8,5,17,18,19,10,1,2,4,3/E:(2,3)(9,10)(16,17)(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:47ClClO1NCCCCCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s3s5;s9;s4;s4;s10;s11;s14;s16;s1s17;s2s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.479710 0.000000 4.975903 5.005991 0.000000 6.689111 7.943497 4.528299 0.000000 5.632937 5.689454 2.417982 2.484701 0.000000 7.016833 6.457419 2.842153 3.004731 1.542410 0.000000 7.626846 5.859308 3.238973 4.404619 2.554062 1.534216 0.000000 5.445742 6.816307 3.205631 1.458576 1.538139 2.558915 3.925167 0.000000 9.077726 7.073949 4.416353 5.365860 3.931465 2.562114 1.532229 5.119357 0.000000 4.620701 4.650338 1.229345 3.793208 1.529667 2.527897 3.046871 2.476386 4.469613 0.000000 9.963990 7.098783 5.410396 6.758546 5.145048 3.952917 2.593271 6.473058 1.530706 5.484911 0.000000 7.044453 7.733217 5.222079 1.463781 2.861578 3.473707 4.542800 2.402746 5.555508 4.250656 6.767311 0.000000 6.931826 9.048595 5.528681 1.463964 3.783925 4.366687 5.824395 2.402594 6.728276 4.876666 8.161609 2.402693 0.000000 3.618103 3.648920 2.380810 4.576810 2.567569 3.829584 4.128106 3.297604 5.627619 1.493255 6.435440 4.726668 5.533560 0.000000 11.376839 8.525892 6.661718 7.827432 6.456936 5.114287 3.943938 7.670343 2.553183 6.854534 1.520557 7.901157 9.165739 7.893842 0.000000 3.056603 3.056555 2.817374 5.826540 3.807921 4.927371 5.058284 4.471776 6.479992 2.459098 7.139136 6.049661 6.683770 1.340404 8.577615 0.000000 2.742496 2.742360 4.290396 6.905816 5.059920 6.272043 6.330465 5.626527 7.769178 3.854065 8.303110 6.951339 7.665573 2.492933 9.771542 1.473710 0.000000 1.730784 4.029183 5.115056 7.279457 5.794715 7.138728 7.417889 6.027436 8.888147 4.673377 9.541452 7.381250 7.798185 3.341744 11.006592 2.475302 1.389632 0.000000 4.029234 1.730616 5.127829 7.815256 5.818709 6.901749 6.671693 6.613318 8.045216 4.686087 8.335486 7.678862 8.701768 3.356230 9.804241 2.475155 1.389499 2.416040 0.000000 2.681067 4.519669 6.479979 8.479910 7.071157 8.433823 8.640210 7.299345 10.114394 6.007618 10.675550 8.455139 8.947477 4.611349 12.157136 3.754948 2.406775 1.394791 2.789888 0.000000 4.519607 2.681071 6.490156 8.944077 7.090858 8.234255 8.008788 7.790160 9.382370 6.017558 9.613016 8.716122 9.745056 4.621866 11.080444 3.754885 2.406653 2.789654 1.394948 2.416003 0.000000 3.987923 3.987918 7.068835 9.241816 7.638795 8.919029 8.899990 8.090615 10.335106 6.578445 10.707530 9.068220 9.855659 5.134302 12.190561 4.252649 2.778940 2.415826 2.416031 1.394855 1.394819 0.000000 5.811354 5.344262 3.206864 2.787334 1.096627 2.155468 2.727160 2.191129 4.158839 2.115955 5.183596 2.567729 4.126026 2.593088 6.570049 3.909983 4.957233 5.743982 5.540044 6.906239 6.737567 7.341392 0.000000 7.780794 7.337333 3.895854 2.653080 2.180223 1.095843 2.145750 2.783947 2.753719 3.480315 4.177405 3.002927 4.005277 4.679343 5.176767 5.868511 7.155320 7.964282 7.776182 9.230676 9.068920 9.726873 2.539691 0.000000 7.130662 6.955300 2.636401 3.380588 2.179736 1.097420 2.159008 2.818332 2.800632 2.769789 4.254932 4.201728 4.538745 4.236046 5.240313 5.174000 6.605010 7.414120 7.340065 8.765729 8.703258 9.339471 3.068742 1.758833 0.000000 7.149693 5.094374 2.660090 5.028360 2.811835 2.175975 1.095679 4.253803 2.146020 2.707091 2.835864 5.253892 6.401181 3.700817 4.228691 4.396405 5.677194 6.836259 5.969604 8.053705 7.332471 8.268998 3.068610 3.063142 2.514120 0.000000 7.733309 5.565428 3.876309 4.526264 2.757656 2.156793 1.097187 4.178252 2.151517 3.377955 2.796300 4.306091 5.989000 4.138627 4.227400 5.139955 6.250327 7.366102 6.445476 8.493784 7.709064 8.644552 2.473997 2.499155 3.060564 1.759402 0.000000 5.527761 7.275347 3.006237 2.097069 2.159827 2.803449 4.235324 1.098429 5.281276 2.695464 6.701396 3.354372 2.656941 3.725585 7.800341 4.705590 5.956139 6.300749 7.039961 7.631060 8.251986 8.510600 3.082649 3.130570 2.616734 4.456566 4.732120 0.000000 4.575886 6.570941 3.525550 2.113714 2.167722 3.502037 4.716595 1.098976 6.033830 2.662147 7.304216 2.723707 2.628929 2.984210 8.580355 4.080578 5.042234 5.249065 6.111815 6.462944 7.181297 7.333366 2.528200 3.800029 3.803134 4.907359 4.843213 1.758211 0.000000 9.633873 7.887625 5.121240 5.118306 4.180063 2.748226 2.152554 5.177551 1.097573 5.032373 2.146491 5.228329 6.434475 6.205320 2.782287 7.192973 8.472729 9.529880 8.793369 10.756765 10.110098 11.018362 4.339435 2.484569 3.072972 3.048485 2.516727 5.398563 6.154815 0.000000 9.172828 7.514663 4.286491 5.614274 4.236789 2.802244 2.149114 5.277064 1.097530 4.615362 2.152043 6.063870 6.873570 5.913907 2.756330 6.666336 8.036437 9.111292 8.414979 10.392192 9.787538 10.695156 4.709523 3.101483 2.593186 2.468119 3.050578 5.208487 6.234800 1.756650 0.000000 10.091822 6.936316 5.855774 6.828463 5.267941 4.241023 2.844481 6.636537 2.156363 5.713998 1.096362 6.600019 8.266037 6.489811 2.144788 7.254712 8.303705 9.557525 8.225030 10.616421 9.434749 10.561294 5.076013 4.356686 4.781916 3.204975 2.605100 7.032381 7.400053 2.481563 3.056540 0.000000 9.609989 6.444687 5.109334 7.196547 5.286154 4.261236 2.814113 6.695365 2.155765 5.313850 1.096446 7.263647 8.604096 6.166021 2.142219 6.683220 7.804254 9.089648 7.759697 10.193633 9.027912 10.166088 5.362956 4.730308 4.481861 2.615444 3.087536 6.873430 7.441794 3.052496 2.513927 1.760664 0.000000 7.993972 8.751354 6.266376 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4.245966 4.723267 6.026338 6.967629 6.744301 8.262671 8.070251 8.750785 3.014682 3.101636 2.522303 0.000000 7.034721 7.606540 4.094780 4.433810 2.816632 2.183025 1.111412 4.182073 2.178971 3.616697 2.805359 4.608901 5.810915 4.504280 4.247410 5.569239 6.761698 7.411661 7.683853 8.695173 8.929772 9.382869 2.517006 2.540910 3.093723 1.781629 0.000000 5.648763 7.471926 3.212387 2.105145 2.172183 2.744923 4.246127 1.106630 5.236078 2.782448 6.678441 3.394315 2.538335 3.717315 7.782959 4.761032 6.017501 6.454994 7.210691 7.825210 8.470277 8.738414 3.077362 2.864606 2.627145 4.567412 4.721826 0.000000 3.982492 6.945612 3.583853 2.157210 2.212750 3.532893 4.781495 1.121546 6.087069 2.631928 7.358380 2.688725 2.883271 2.806981 8.656514 3.935762 4.929376 5.054957 6.279083 6.380989 7.405179 7.445686 2.575899 3.742387 3.835317 4.978888 4.923058 1.790772 0.000000 9.162850 9.377970 5.231388 5.155168 4.242904 2.800197 2.182128 5.192839 1.110504 5.181690 2.180572 5.763848 6.145167 6.449996 2.806250 7.487885 8.839759 9.597906 9.718733 10.944749 11.050351 11.611630 4.440821 2.595914 3.127735 3.093075 2.539270 5.304355 6.223400 0.000000 9.100679 8.369091 4.326469 5.714041 4.243310 2.805436 2.178179 5.307483 1.109938 4.696235 2.179081 6.558311 6.660172 6.076525 2.803140 6.877078 8.284078 9.252179 8.986669 10.596178 10.359464 11.098176 4.737200 3.156067 2.578666 2.522153 3.093882 5.177261 6.270852 1.776629 0.000000 9.445941 9.050022 5.967328 6.770342 5.280257 4.246010 2.809531 6.624659 2.178458 5.866521 1.109564 6.981982 8.027379 6.803806 2.182185 7.651779 8.806058 9.601667 9.478983 10.809405 10.695528 11.311469 5.090536 4.449923 4.780296 3.138883 2.575703 6.985399 7.446863 2.534069 3.093333 0.000000 9.382302 7.998580 5.189932 7.201405 5.277247 4.246474 2.803834 6.711413 2.177025 5.439550 1.109192 7.647252 8.424592 6.447848 2.181728 7.052586 8.245576 9.253221 8.724798 10.453577 9.978121 10.781381 5.347590 4.795273 4.437958 2.575956 3.121037 6.886132 7.483003 3.093441 2.531837 1.774821 0.000000 6.342768 10.126202 6.492147 2.117802 4.099004 4.609810 5.544867 3.414494 6.466018 5.456540 7.610092 1.104396 2.651203 5.778525 8.696679 7.110686 7.978274 7.817555 9.373881 8.994867 10.396660 10.222803 3.733157 3.945990 5.389765 6.317091 5.158108 4.208786 3.721497 6.024717 7.044361 7.327002 8.182324 0.000000 4.631403 8.877771 5.784720 2.174254 3.652159 4.712576 5.733522 2.795746 6.954717 4.640349 8.105283 1.120736 2.809122 4.582975 9.371693 5.811649 6.508105 6.200023 7.936004 7.334747 8.873867 8.605170 3.281749 4.431398 5.414921 6.234918 5.420703 3.725056 2.543774 6.784234 7.451157 7.882058 8.459087 1.801015 0.000000 5.238583 8.591045 5.230718 2.130348 2.828938 3.585730 4.289668 2.735551 5.468708 4.094884 6.488149 1.103713 3.403976 4.315400 7.762578 5.661677 6.540298 6.497043 7.888700 7.715772 8.936760 8.856498 2.140252 3.275364 4.526820 4.901787 3.791632 3.773636 3.008375 5.286507 6.129581 6.165746 6.898584 1.781007 1.800318 0.000000 7.145077 9.741956 5.463322 2.122327 3.992202 4.162820 5.664055 2.683728 6.324659 4.998890 7.835098 3.399288 1.104220 5.828669 8.711939 6.943035 8.090889 8.297370 9.360773 9.604000 10.551722 10.658798 4.599303 3.626027 4.142179 6.305386 5.995987 2.296810 3.269331 5.987802 6.310814 8.071288 8.310414 3.645554 3.825574 4.229880 0.000000 6.088391 9.665070 5.972728 2.182162 4.327715 5.033893 6.474916 2.807586 7.421700 5.225004 8.849870 2.800226 1.119923 5.602102 9.903209 6.696048 7.594618 7.497485 8.955898 8.691312 9.997658 9.876215 4.650419 4.617460 5.247895 7.026578 6.588340 2.904997 2.795759 7.155718 7.569570 8.926601 9.257994 3.089977 2.701346 3.833187 1.800241 0.000000 7.354264 10.718203 6.606670 2.120391 4.617410 4.864701 6.187985 3.405246 6.868914 5.877395 8.271008 2.669624 1.104993 6.505186 9.160674 7.747675 8.771460 8.758848 10.135767 10.003134 11.247756 11.184716 4.831454 4.095789 5.201018 6.975861 6.214225 3.567817 3.870540 6.354532 7.110688 8.283291 8.873105 2.393468 3.139624 3.649593 1.787125 1.798307 0.000000 2.552283 5.132827 3.360594 4.167980 2.698666 4.161956 4.670100 3.145809 6.206802 2.217724 7.054641 4.045584 5.303348 1.093061 8.549968 2.163798 2.909683 3.100168 4.268239 4.454944 5.348047 5.420016 2.397479 4.791811 4.679889 4.429767 4.555883 3.913182 2.594510 6.661798 6.570827 6.978439 6.888375 5.120194 3.811679 3.633681 5.759789 5.268888 6.145870 0.000000 11.732082 10.481158 7.549154 8.829062 7.358196 6.093468 4.780771 8.643615 3.541076 7.787693 2.205594 9.254700 9.927813 8.869404 1.105851 9.558113 10.758626 11.720480 11.246578 12.920207 12.481325 13.271356 7.392438 6.280479 6.261660 4.936860 4.934493 8.771493 9.546581 3.822585 3.820281 2.530480 2.531537 9.548444 10.206298 8.541710 9.763564 10.896623 10.159160 9.220890 0.000000 11.397172 10.048434 6.678254 8.136046 6.716010 5.311182 4.282311 7.865509 2.844258 7.105687 2.197743 8.826305 9.083971 8.370158 1.106544 9.050875 10.371105 11.404801 10.889888 12.678125 12.206542 13.046403 7.011506 5.517138 5.196036 4.463111 4.811135 7.785453 8.825687 3.169553 2.617380 3.108231 2.546446 9.172452 9.783290 8.276669 8.745746 10.056938 9.385498 8.848979 1.787379 0.000000 11.450239 10.910015 7.301759 7.752856 6.717455 5.309252 4.285484 7.789614 2.843763 7.439117 2.198478 8.251758 8.712138 8.649079 1.106656 9.528344 10.825450 11.691705 11.507621 12.975813 12.804409 13.491609 6.815921 5.215751 5.491004 4.812166 4.474677 7.871890 8.793666 2.619897 3.164360 2.549603 3.108378 8.412078 9.284767 7.672023 8.514588 9.748621 8.823882 8.919867 1.787729 1.785609 0.000000 4.343210 2.561337 2.445613 6.227506 4.120757 5.052037 5.336325 4.802339 6.609251 2.600881 7.311234 6.667684 7.168650 2.083525 8.673985 1.099230 2.177866 3.500077 2.676721 4.662206 4.072674 4.889713 4.475737 6.050254 4.968023 4.569095 5.727723 4.913234 4.468377 7.409165 6.551379 7.602376 6.766935 7.760751 6.581429 6.338278 7.183225 7.172432 8.184710 3.086631 9.280803 8.656945 9.328714 0.000000 2.806027 5.711640 7.531712 8.587418 7.628700 9.098172 9.482012 7.691946 11.010048 6.808965 11.628901 8.139969 9.334894 5.323887 13.158690 4.759291 3.477807 2.166634 3.886911 1.093038 3.438062 2.182993 7.295419 9.732744 9.486262 9.013580 9.280157 8.292915 6.722908 11.560387 11.339233 11.465228 11.239264 9.060189 7.359383 7.902885 9.892796 8.807225 10.140705 4.957808 13.667036 13.461279 13.652583 5.619332 0.000000 5.722421 2.837899 7.155811 10.347585 8.470730 9.561824 9.567410 9.055269 10.860995 7.103522 11.180910 10.353611 11.268271 5.950627 12.570378 4.673343 3.485721 3.898391 2.167822 3.439150 1.092897 2.185181 8.430287 10.526078 9.640840 8.691658 9.663167 9.354132 8.387945 11.732847 10.937541 11.265946 10.433471 11.423127 9.929757 9.931397 11.485465 11.004459 12.245935 6.336492 12.912165 12.654292 13.354496 4.730842 4.353647 0.000000 4.908971 4.925788 8.283759 10.426029 9.004219 10.330375 10.501937 9.325393 11.945456 7.876159 12.377827 10.153810 11.255938 6.465127 13.863814 5.455843 3.989234 3.427171 3.421515 2.175495 2.176800 1.094083 8.778438 11.142522 10.582934 9.805452 10.410121 9.792229 8.458904 12.672725 12.171396 12.301949 11.782560 11.147221 9.505255 9.810087 11.668336 10.813903 12.150144 6.451786 14.258290 14.079986 14.521374 5.960423 2.518726 2.523630 0.000000 0.2581312 0.1064875 0.0814806 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= 273 273 273 273 273 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18145 NPrTT= 88945 LenC2= 14474 LenP2D= 43014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1749.12645101112 -1749.21127704408 -0.084826032962 -1749.51714891685 -0.305871872770 -1746.44974107578 3.067407841070 -1749.30281937000 -2.853078294220 -1749.63138554741 -0.328566177417 -1749.64290479441 -0.011519246997 -1749.64401740417 -0.001112609762 -1749.64445498824 -0.000437584064 -1749.64446401077 -0.000009022534 -1749.64460065580 -0.000136645026 -1749.64460028376 0.000000372035 -1749.64460122373 -0.000000939971 -1749.64460142735 -0.000000203619 -1749.64460151750 -0.000000090150 -1749.64460152158 -0.000000004075 -1749.64460152187 -0.000000000296 -1749.64460152192 -0.000000000046 -1749.64460152189 0.000000000030 -1749.64460152 19 1.744137718276e+03 -8.143160391907e+03 2.635488408179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 2818572288 MDV= 1976101892 LenX= 1976101892 LenY= 1976019655 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11050655e+00 -5.43727685e-01 -1.25591352e+00 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 17 17 8 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 1 1 1 1 1 1 1 1 1 -0.012675950 -0.030604799 0.020378519 -0.027681894 0.026836866 -0.003966487 -0.007625478 0.016965237 0.046652427 -0.008189511 -0.000861373 -0.004748900 -0.006404541 0.010407780 0.010014912 0.000166729 0.004423608 -0.001386156 -0.001166124 0.004538832 -0.000745886 -0.002755539 0.006799466 0.004467172 -0.002686479 -0.003060094 0.001341028 0.006167987 -0.015765440 -0.038059659 0.007280561 -0.002589501 -0.000483478 -0.013861172 -0.002782537 -0.007505080 -0.009659540 -0.001814514 0.005369249 -0.012710901 -0.004815024 0.001244556 -0.002229845 0.001305780 0.000126953 0.011008305 0.005978099 0.006355204 -0.031747978 -0.004971924 0.007494768 0.024290043 0.017556837 -0.017122687 0.032312698 -0.011913836 -0.004361376 0.013857053 -0.008511994 -0.000146985 0.008792208 0.010845370 -0.008361984 0.004825258 0.000456650 -0.001997835 0.001889561 -0.003017804 -0.007408245 -0.002809478 -0.007055486 -0.002947202 0.001007817 -0.001959927 0.006034925 0.006037937 0.002995315 0.003829168 0.002779088 0.001363128 -0.009171883 -0.002504033 0.000113036 0.005261007 0.015271261 -0.004756231 -0.003893621 -0.006710000 -0.005060612 -0.003125853 -0.002484473 -0.000897952 0.007867745 0.003010690 0.000826387 -0.008033975 0.007015581 0.004213680 0.002421381 -0.002911303 -0.005626029 -0.000762469 0.013881020 -0.000929290 -0.005874009 0.000666888 0.006896522 0.001110435 0.000627165 0.000439933 0.006339225 0.012883552 -0.007229389 -0.003342267 -0.003858058 -0.001821476 -0.004227133 0.001522912 -0.002672426 -0.007759189 -0.002399060 0.007129793 -0.001500062 -0.002556184 -0.000003179 0.007114911 -0.006621202 -0.003311564 -0.002609858 -0.008745729 0.001452800 0.008255093 0.001631963 -0.005070186 0.002090023 -0.001033329 0.005087944 -0.002243255 0.005101525 0.000469522 -0.001983165 0.046652427 0.010198799 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1749.67188589820 -1749.67191828707 -0.000032388868 -1749.67191810700 0.000000180072 -1749.67191841402 -0.000000307020 -1749.67191849214 -0.000000078123 -1749.67191850047 -0.000000008331 -1749.67191850110 -0.000000000625 -1749.67191850117 -0.000000000072 -1749.67191850117 0.000000000002 -1749.67191850 9 1.742708968095e+03 -8.059221816339e+03 2.594418961914e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854290205. IVT= 268036 IEndB= 268036 NGot= 2818572288 MDV= 1976101892 LenX= 1976101892 LenY= 1976019655 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724090 -100.719968 -18.749855 -13.991766 -9.995804 -9.992757 -9.982118 -9.964933 -9.944100 -9.941777 -9.940996 -9.933430 -9.924374 -9.918541 -9.912053 -9.911253 -9.904821 -9.878180 -9.874644 -9.874346 -9.873181 -9.870969 -9.203228 -9.198969 -7.028987 -7.024814 -7.015397 -7.014747 -7.011066 -7.010477 -0.942910 -0.844657 -0.837943 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561.995154 1.742708968095D+03 PT13278.200S Fri Sep 1 13:33:12 2017 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 Cl Cl O 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 H H H H H H H H H 0.020075 0.022152 -0.182789 -0.039497 -0.186958 -0.422576 -0.385674 -0.463765 -0.353991 0.128788 -0.372408 -0.668710 -0.634240 -0.248685 -0.699292 -0.259599 0.567183 -0.363166 -0.365349 -0.236837 -0.236140 -0.214266 0.225042 0.225282 0.225047 0.226592 0.177164 0.254625 0.204722 0.183200 0.195598 0.195926 0.201106 0.227432 0.197444 0.245002 0.233478 0.192061 0.230083 0.252549 0.216326 0.213597 0.210197 0.296458 0.261271 0.261302 0.244238 0.00000 -9.99276 -9.98212 -9.96493 -9.94410 -9.94178 -9.94100 -9.93343 -9.92437 -9.91854 -9.91205 -9.91125 -9.90482 -9.87818 -9.87464 -9.87435 -9.87318 -9.87097 -9.20323 -9.19897 -7.02899 -7.02481 -7.01540 -7.01475 -7.01107 -7.01048 -0.94291 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74384 1.22401 0.97487 1.00967 1.09115 0.92941 1.79906 1.78850 1.79986 0.22736 0.22858 0.22781 0.87828 0.74032 0.88355 0.87583 0.69964 0.92217 0.74384 1.22400 0.97490 1.00978 1.09196 0.93145 1.80122 1.79126 1.79483 0.22721 0.22831 0.22815 0.90594 0.77591 0.81991 0.91070 0.74671 0.82203 1.13254 0.85914 0.97670 0.86580 1.32926 1.00215 1.03191 0.44685 0.32144 0.24707 1.15938 0.83095 0.83150 0.72979 1.14968 0.96934 0.89260 0.33692 0.14630 0.03361 1.17431 0.81391 0.72227 0.62092 0.87651 0.85428 0.89875 0.05345 0.02146 0.14492 1.17427 0.81416 0.72103 0.64729 0.86569 0.88272 0.91804 0.13067 0.08940 0.17599 1.17430 0.81421 0.72347 0.62285 0.88197 0.87654 0.89625 0.11534 0.10800 0.16364 1.17437 0.81410 0.72953 0.65882 0.87662 0.83848 0.90098 0.19114 0.06710 0.16836 1.17432 0.81424 0.72486 0.61417 0.87502 0.87283 0.90247 0.11323 0.08229 0.17954 1.17465 0.81372 0.78820 0.38626 0.92559 0.72581 0.80139 0.06440 0.13469 0.05687 1.17431 0.81428 0.72440 0.60767 0.87354 0.87355 0.90166 0.09584 0.11581 0.17839 1.17429 0.81434 0.73365 0.69022 0.92552 0.94333 0.80699 0.21498 0.22212 0.09713 1.17431 0.81433 0.73469 0.68321 0.93032 0.82414 0.91701 0.20984 0.12234 0.20478 1.17442 0.81387 0.75696 0.54380 0.90224 0.81359 0.88771 0.02171 0.20215 0.18345 1.17427 0.81436 0.72504 0.68385 0.87639 0.90958 0.91198 0.15785 0.21815 0.22697 1.17440 0.81389 0.75533 0.56584 0.89437 0.81352 0.89191 -0.03356 0.19831 0.16157 1.17434 0.81386 0.75290 0.41062 0.91488 0.85950 0.83209 -0.10854 -0.25325 -0.03944 1.17451 0.81379 0.74272 0.74990 0.89194 0.78557 0.84438 0.10373 0.02861 0.16474 1.17451 0.81379 0.74425 0.72992 0.91870 0.80799 0.79555 0.10832 0.05255 0.16008 1.17437 0.81406 0.75420 0.51756 0.88610 0.89585 0.83784 0.00137 0.15639 0.20684 1.17437 0.81407 0.75339 0.52488 0.89493 0.89884 0.82781 0.03375 0.16594 0.15688 1.17442 0.81414 0.75801 0.53065 0.93226 0.85965 0.81031 0.15272 0.03591 0.14577 0.51376 0.27852 0.50968 0.26011 0.51029 0.27423 0.51397 0.27220 0.51379 0.31065 0.51436 0.25727 0.51275 0.27332 0.51358 0.30168 0.51325 0.29297 0.51439 0.29391 0.51405 0.28806 0.51302 0.26286 0.50818 0.30193 0.51540 0.25580 0.51362 0.25536 0.50908 0.30144 0.51308 0.26498 0.51288 0.23094 0.51152 0.27522 0.51092 0.27769 0.51105 0.28041 0.50389 0.21838 0.51044 0.22518 0.51046 0.22364 0.51322 0.24032 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 Cl Cl O 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 H H H H H H H H H -0.043911 -0.028110 -0.212865 -0.080082 -0.180763 -0.419252 -0.376577 -0.419504 -0.352957 0.128421 -0.359447 -0.622575 -0.614958 -0.299909 -0.698449 -0.235581 0.643037 -0.299877 -0.305660 -0.244589 -0.244866 -0.213834 0.207718 0.230210 0.215477 0.213830 0.175561 0.228369 0.213935 0.184740 0.193778 0.191703 0.197886 0.224117 0.189893 0.228804 0.231014 0.189478 0.221938 0.256181 0.213262 0.211397 0.208543 0.277732 0.264378 0.265908 0.246458 0.00000 1.34287730e+00 -7.88640248e-01 -1.12435529e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4133 -2.0045 -2.8578 4.8822 -124.9197 -143.9811 -151.0892 7.6279 -3.0185 -0.6813 15.0770 -3.9844 -11.0926 7.6279 -3.0185 -0.6813 159.3713 -53.3640 18.4016 -36.4325 9.8666 -28.4891 -28.2099 -19.7938 7.3132 3.7315 -11045.4028 -4339.8976 -1017.2362 257.5227 -209.6700 92.9953 -372.8996 42.7143 -394.9215 -2735.1384 -2190.8883 -891.6256 -97.3114 25.3477 -9.7345 0 -1749.6719185 4.369E-9 1.363E-5 11.2093827,-2.9623397,-8.2470429,5.6711795,-2.244156,-0.5065159 C01 [X(C18H25Cl2N1O1)] 1.3428773 -0.7886402 -1.1243553 @ -0.000004449 -0.000015504 -0.000000655 0.000003085 -0.000006071 -0.000012990 -0.000013028 0.000033701 0.000058753 0.000016946 0.000009478 -0.000004733 0.000007373 0.000019008 0.000013522 -0.000011084 0.000003137 -0.000001362 -0.000000132 -0.000005512 -0.000000058 -0.000011536 -0.000006406 0.000019758 -0.000006330 -0.000011492 0.000002395 0.000020365 -0.000052237 -0.000094464 0.000003419 0.000013154 -0.000011092 -0.000004178 -0.000004034 0.000004926 -0.000016648 -0.000000286 0.000002675 -0.000023549 0.000012137 0.000021696 -0.000003255 0.000009031 -0.000007996 0.000024240 -0.000003913 -0.000001810 -0.000011364 -0.000013474 -0.000004218 0.000014550 0.000007019 0.000009678 0.000000760 0.000027886 0.000017385 0.000010792 -0.000002809 -0.000000530 0.000002888 -0.000014063 -0.000003944 -0.000012020 -0.000005937 0.000007608 0.000001055 -0.000004160 -0.000006199 -0.000003682 0.000003492 0.000004713 0.000003874 0.000003681 -0.000004528 -0.000001374 0.000001309 -0.000001864 0.000004797 0.000003603 -0.000007847 0.000000693 0.000005456 0.000010244 -0.000006188 0.000010574 -0.000001781 0.000010245 0.000001886 -0.000004130 -0.000002852 0.000008719 -0.000009827 0.000000952 -0.000003520 -0.000005736 0.000001839 -0.000000582 -0.000009101 0.000002527 -0.000004476 0.000005456 -0.000002826 -0.000001805 0.000005990 0.000004191 -0.000004117 0.000001284 0.000006935 -0.000002935 0.000005352 -0.000002443 -0.000009787 0.000008875 -0.000007435 0.000001440 0.000011033 -0.000001757 0.000002033 0.000001444 0.000002357 -0.000000494 -0.000009275 0.000001597 0.000004806 -0.000010447 0.000004079 0.000002220 -0.000007761 0.000002780 0.000001364 -0.000000687 -0.000007317 -0.000005631 0.000005074 -0.000000450 -0.000003142 0.000001436 0.000001559 -0.000002750 0.000003741 317.1046999999998 AuxInfo=1/0/N:15,12,13,11,9,7,22,6,20,21,16,14,8,5,17,18,19,10,1,2,4,3/E:(2,3)(9,10)(16,17)(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:47ClClO1NCCCCCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s3s5;s9;s4;s4;s10;s11;s14;s16;s1s17;s2s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000153060 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C18H25Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 317.1046999999998 0 1 AuxInfo=1/0/N:15,12,13,11,9,7,22,6,20,21,16,14,8,5,17,18,19,10,1,2,4,3/E:(2,3)(9,10)(16,17)(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:47ClClO1NCCCCCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s3s5;s9;s4;s4;s10;s11;s14;s16;s1s17;s2s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11544.inp" -scrdir="/scratch/" chk=000153060-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 000153060 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 35 35 16 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 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 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 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 (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| 0.000479 0.000095 0.073453 0.025024 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.121823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1972.4220032403 286 652 286 91 91 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 47 47 47 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 0 317.1046999999998 AuxInfo=1/0/N:15,12,13,11,9,7,22,6,20,21,16,14,8,5,17,18,19,10,1,2,4,3/E:(2,3)(9,10)(16,17)(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:47ClClO1NCCCCCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s3s5;s9;s4;s4;s10;s11;s14;s16;s1s17;s2s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.678654 0.000000 5.511442 4.758651 0.000000 5.787768 8.734422 4.693792 0.000000 5.079966 6.541475 2.457046 2.538489 0.000000 6.607845 7.354554 2.877340 3.092261 1.541600 0.000000 7.216784 7.292762 3.392864 4.412209 2.579972 1.544868 0.000000 4.964115 7.338715 3.333014 1.480042 1.565127 2.572000 3.952804 0.000000 8.753545 8.437528 4.514490 5.401535 3.957877 2.575163 1.545114 5.136956 0.000000 4.553478 5.052025 1.268183 3.838405 1.536904 2.566451 3.214804 2.500921 4.604376 0.000000 9.583551 8.784825 5.510382 6.762220 5.161195 3.960040 2.581276 6.487269 1.545464 5.629183 0.000000 5.383976 9.036141 5.499434 1.475901 3.152400 3.923640 4.925139 2.468139 6.027958 4.419655 7.199930 0.000000 6.551195 9.710492 5.647815 1.477990 3.826004 4.248340 5.677644 2.455012 6.495896 4.947499 7.938369 2.447575 0.000000 3.190105 4.352735 2.419014 4.482049 2.573160 3.895891 4.381768 3.210098 5.867009 1.496197 6.724019 4.684796 5.573144 0.000000 11.090470 10.087237 6.768890 7.877639 6.501065 5.152395 3.960891 7.710567 2.577249 7.010990 1.544227 8.400100 8.920977 8.187749 0.000000 3.291901 3.075760 2.859199 5.778092 3.841379 5.021861 5.366495 4.434636 6.777655 2.485696 7.505122 6.011451 6.766348 1.368523 8.947366 0.000000 2.850843 2.828385 4.320016 6.870621 5.144819 6.409451 6.688540 5.614347 8.126910 3.905745 8.749091 6.895937 7.812384 2.572047 10.220017 1.469253 0.000000 1.828415 4.111862 5.376565 6.999585 5.688994 7.105431 7.487793 5.917699 8.994188 4.714489 9.660263 6.788407 7.863869 3.240432 11.169138 2.594864 1.431312 0.000000 4.128285 1.826210 5.086538 8.210210 6.315145 7.437646 7.553434 6.901174 8.899848 4.950362 9.371512 8.289102 9.155267 3.795742 10.796354 2.505642 1.435135 2.401670 0.000000 2.735046 4.618619 6.718702 8.315816 7.083064 8.497091 8.819429 7.285634 10.321895 6.107778 10.908853 8.007362 9.134542 4.634580 12.424280 3.881907 2.501657 1.406674 2.794055 0.000000 4.629648 2.749399 6.485582 9.373844 7.602870 8.780289 8.874219 8.118033 10.236203 6.294883 10.646841 9.333276 10.285502 5.045846 12.081642 3.824267 2.508953 2.805667 1.404427 2.441509 0.000000 4.070079 4.076785 7.193572 9.417499 7.933689 9.249749 9.442196 8.282667 10.886430 6.785311 11.359021 9.204753 10.273275 5.383967 12.844385 4.361938 2.895158 2.434139 2.426294 1.410746 1.411080 0.000000 4.769780 6.727615 3.252021 2.745245 1.111187 2.180839 2.737237 2.179232 4.203903 2.144925 5.205470 2.801268 4.186965 2.650264 6.626765 3.984459 5.109650 5.487086 6.325221 6.827290 7.527349 7.741887 0.000000 7.116261 8.406944 3.904108 2.619703 2.154687 1.106835 2.189887 2.664075 2.826042 3.486174 4.264946 3.480055 3.677540 4.710651 5.292327 5.930105 7.274146 7.833895 8.384645 9.221337 9.700032 10.072940 2.586276 0.000000 7.054005 7.268338 2.563876 3.608454 2.164664 1.107793 2.174839 2.892805 2.805285 2.719029 4.248089 4.695203 4.494924 4.196542 5.271333 5.147018 6.599504 7.421435 7.533322 8.820429 8.915733 9.490120 3.079954 1.788689 0.000000 6.960912 6.330223 2.845346 5.066019 2.815265 2.181111 1.108716 4.316969 2.175003 2.879128 2.810029 5.569203 6.343044 3.957349 4.245965 4.723268 6.026338 6.967629 6.744301 8.262671 8.070252 8.750786 3.014683 3.101636 2.522303 0.000000 7.034720 7.606539 4.094779 4.433809 2.816631 2.183024 1.111413 4.182072 2.178971 3.616696 2.805359 4.608900 5.810914 4.504280 4.247410 5.569239 6.761697 7.411660 7.683853 8.695172 8.929772 9.382869 2.517006 2.540910 3.093722 1.781629 0.000000 5.648762 7.471926 3.212388 2.105145 2.172183 2.744923 4.246127 1.106629 5.236078 2.782447 6.678441 3.394315 2.538335 3.717315 7.782958 4.761032 6.017500 6.454993 7.210691 7.825210 8.470277 8.738414 3.077362 2.864606 2.627145 4.567412 4.721826 0.000000 3.982492 6.945612 3.583853 2.157210 2.212749 3.532892 4.781495 1.121546 6.087069 2.631928 7.358380 2.688725 2.883271 2.806981 8.656513 3.935762 4.929375 5.054957 6.279083 6.380988 7.405179 7.445686 2.575899 3.742386 3.835317 4.978888 4.923057 1.790772 0.000000 9.162850 9.377969 5.231388 5.155168 4.242903 2.800197 2.182127 5.192838 1.110504 5.181690 2.180573 5.763848 6.145166 6.449995 2.806250 7.487885 8.839759 9.597905 9.718733 10.944749 11.050351 11.611630 4.440821 2.595914 3.127735 3.093075 2.539269 5.304354 6.223399 0.000000 9.100679 8.369091 4.326469 5.714040 4.243310 2.805436 2.178179 5.307483 1.109938 4.696235 2.179082 6.558310 6.660171 6.076525 2.803140 6.877079 8.284078 9.252178 8.986669 10.596178 10.359464 11.098176 4.737201 3.156067 2.578666 2.522153 3.093882 5.177261 6.270852 1.776629 0.000000 9.445941 9.050022 5.967329 6.770341 5.280257 4.246010 2.809531 6.624659 2.178458 5.866521 1.109563 6.981982 8.027379 6.803806 2.182184 7.651779 8.806059 9.601666 9.478983 10.809405 10.695529 11.311470 5.090537 4.449923 4.780296 3.138883 2.575704 6.985399 7.446863 2.534069 3.093333 0.000000 9.382302 7.998580 5.189933 7.201404 5.277246 4.246475 2.803834 6.711413 2.177025 5.439550 1.109192 7.647251 8.424592 6.447848 2.181727 7.052586 8.245577 9.253221 8.724798 10.453577 9.978121 10.781381 5.347590 4.795273 4.437958 2.575956 3.121037 6.886132 7.483003 3.093441 2.531838 1.774821 0.000000 6.342767 10.126201 6.492147 2.117802 4.099005 4.609810 5.544867 3.414494 6.466018 5.456540 7.610092 1.104396 2.651203 5.778526 8.696678 7.110686 7.978273 7.817554 9.373881 8.994867 10.396660 10.222802 3.733157 3.945990 5.389765 6.317092 5.158107 4.208785 3.721496 6.024717 7.044361 7.327002 8.182324 0.000000 4.631403 8.877770 5.784720 2.174254 3.652159 4.712576 5.733522 2.795746 6.954717 4.640349 8.105283 1.120736 2.809122 4.582975 9.371692 5.811649 6.508105 6.200023 7.936004 7.334747 8.873868 8.605171 3.281748 4.431397 5.414921 6.234918 5.420703 3.725055 2.543774 6.784233 7.451157 7.882058 8.459086 1.801015 0.000000 5.238583 8.591045 5.230718 2.130348 2.828938 3.585730 4.289668 2.735551 5.468707 4.094884 6.488148 1.103712 3.403977 4.315400 7.762577 5.661677 6.540297 6.497043 7.888701 7.715771 8.936760 8.856499 2.140252 3.275363 4.526820 4.901787 3.791631 3.773635 3.008375 5.286506 6.129581 6.165746 6.898584 1.781007 1.800318 0.000000 7.145076 9.741956 5.463323 2.122327 3.992202 4.162820 5.664055 2.683728 6.324659 4.998890 7.835098 3.399288 1.104220 5.828670 8.711939 6.943036 8.090889 8.297371 9.360774 9.604001 10.551723 10.658798 4.599303 3.626027 4.142179 6.305386 5.995987 2.296810 3.269332 5.987802 6.310814 8.071288 8.310414 3.645553 3.825574 4.229880 0.000000 6.088391 9.665070 5.972728 2.182162 4.327715 5.033892 6.474916 2.807586 7.421700 5.225004 8.849870 2.800226 1.119922 5.602102 9.903209 6.696048 7.594617 7.497484 8.955898 8.691312 9.997658 9.876215 4.650419 4.617459 5.247894 7.026578 6.588339 2.904997 2.795759 7.155717 7.569570 8.926601 9.257993 3.089977 2.701346 3.833186 1.800241 0.000000 7.354263 10.718203 6.606671 2.120392 4.617411 4.864701 6.187985 3.405246 6.868914 5.877395 8.271009 2.669624 1.104994 6.505186 9.160674 7.747676 8.771460 8.758848 10.135767 10.003134 11.247757 11.184716 4.831455 4.095790 5.201018 6.975861 6.214225 3.567817 3.870540 6.354532 7.110688 8.283291 8.873105 2.393467 3.139623 3.649593 1.787125 1.798307 0.000000 2.552282 5.132827 3.360594 4.167980 2.698666 4.161956 4.670101 3.145809 6.206802 2.217724 7.054641 4.045584 5.303348 1.093061 8.549967 2.163798 2.909683 3.100168 4.268240 4.454944 5.348047 5.420017 2.397478 4.791811 4.679889 4.429768 4.555882 3.913182 2.594510 6.661798 6.570827 6.978439 6.888375 5.120194 3.811678 3.633681 5.759789 5.268887 6.145870 0.000000 11.732082 10.481158 7.549155 8.829062 7.358196 6.093468 4.780771 8.643615 3.541077 7.787693 2.205595 9.254700 9.927813 8.869404 1.105851 9.558113 10.758626 11.720479 11.246578 12.920207 12.481325 13.271356 7.392439 6.280479 6.261660 4.936860 4.934493 8.771493 9.546581 3.822585 3.820282 2.530480 2.531537 9.548445 10.206298 8.541710 9.763564 10.896623 10.159161 9.220890 0.000000 11.397172 10.048433 6.678254 8.136046 6.716010 5.311182 4.282310 7.865509 2.844258 7.105687 2.197743 8.826305 9.083971 8.370157 1.106544 9.050875 10.371105 11.404800 10.889888 12.678124 12.206542 13.046403 7.011507 5.517138 5.196036 4.463110 4.811135 7.785453 8.825687 3.169554 2.617380 3.108230 2.546445 9.172453 9.783289 8.276668 8.745746 10.056938 9.385498 8.848979 1.787379 0.000000 11.450238 10.910015 7.301759 7.752855 6.717454 5.309251 4.285483 7.789614 2.843762 7.439117 2.198478 8.251757 8.712138 8.649078 1.106656 9.528344 10.825449 11.691704 11.507620 12.975812 12.804409 13.491609 6.815921 5.215751 5.491003 4.812165 4.474677 7.871890 8.793665 2.619897 3.164360 2.549603 3.108378 8.412077 9.284767 7.672022 8.514588 9.748620 8.823881 8.919866 1.787729 1.785609 0.000000 4.343210 2.561336 2.445613 6.227506 4.120757 5.052038 5.336325 4.802340 6.609251 2.600881 7.311234 6.667684 7.168650 2.083524 8.673984 1.099230 2.177866 3.500076 2.676721 4.662206 4.072674 4.889713 4.475737 6.050254 4.968024 4.569096 5.727723 4.913235 4.468377 7.409165 6.551379 7.602376 6.766936 7.760750 6.581429 6.338278 7.183226 7.172432 8.184711 3.086631 9.280803 8.656944 9.328714 0.000000 2.806028 5.711640 7.531711 8.587418 7.628700 9.098171 9.482012 7.691946 11.010048 6.808965 11.628901 8.139968 9.334894 5.323887 13.158689 4.759290 3.477806 2.166634 3.886910 1.093037 3.438062 2.182993 7.295418 9.732743 9.486262 9.013580 9.280156 8.292914 6.722908 11.560386 11.339233 11.465228 11.239263 9.060189 7.359383 7.902884 9.892796 8.807224 10.140704 4.957808 13.667036 13.461279 13.652582 5.619331 0.000000 5.722421 2.837899 7.155810 10.347585 8.470729 9.561824 9.567411 9.055269 10.860995 7.103522 11.180910 10.353610 11.268271 5.950626 12.570378 4.673343 3.485722 3.898391 2.167822 3.439150 1.092897 2.185180 8.430287 10.526078 9.640840 8.691658 9.663166 9.354132 8.387945 11.732847 10.937541 11.265946 10.433471 11.423126 9.929757 9.931397 11.485466 11.004459 12.245936 6.336492 12.912165 12.654291 13.354495 4.730842 4.353647 0.000000 4.908972 4.925788 8.283759 10.426029 9.004219 10.330376 10.501937 9.325393 11.945456 7.876159 12.377827 10.153810 11.255938 6.465127 13.863813 5.455843 3.989234 3.427172 3.421515 2.175495 2.176801 1.094083 8.778437 11.142521 10.582934 9.805453 10.410121 9.792229 8.458904 12.672725 12.171396 12.301949 11.782560 11.147221 9.505255 9.810087 11.668336 10.813903 12.150144 6.451787 14.258290 14.079986 14.521374 5.960423 2.518726 2.523630 0.000000 C18H25Cl2NO 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 0 317.1046999999998 AuxInfo=1/0/N:15,12,13,11,9,7,22,6,20,21,16,14,8,5,17,18,19,10,1,2,4,3/E:(2,3)(9,10)(16,17)(19,20)/CRV:7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,22.1/rA:47ClClO1NCCCCCC3CCCC3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s5;s7;s3s5;s9;s4;s4;s10;s11;s14;s16;s1s17;s2s17;s18;s19;s20s21;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s15;s16;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2581312 0.1064876 0.0814807 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= 18145 NPrTT= 88945 LenC2= 14474 LenP2D= 43014. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 6.43D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 267 268 268 268 268 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1749.18042220123 -1748.63054676937 0.549875431853 -1748.81790158975 -0.187354820372 -1749.44632659988 -0.628425010132 -1749.64348468676 -0.197158086883 -1749.66195327914 -0.018468592380 -1749.67106029738 -0.009107018241 -1749.67180532483 -0.000745027450 -1749.67192913228 -0.000123807446 -1749.67194055007 -0.000011417790 -1749.67194409677 -0.000003546705 -1749.67197272895 -0.000028632175 -1749.67197230257 0.000000426380 -1749.67197296268 -0.000000660114 -1749.67197322261 -0.000000259925 -1749.67197326291 -0.000000040305 -1749.67197326396 -0.000000001045 -1749.67197326418 -0.000000000220 -1749.67197326412 0.000000000058 -1749.67197326413 -0.000000000015 -1749.67197326 20 1.742708739749e+03 -8.059221559786e+03 2.594418843532e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290681. IVT= 268512 IEndB= 268512 NGot= 2818572288 MDV= 1976101416 LenX= 1976101416 LenY= 1976019179 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= 41041 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 2818571528 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854036063. 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= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 7.50D+02 2.17D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.80D+02 2.35D+00. 141 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 8.42D-01 1.25D-01. 141 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 6.73D-04 1.85D-03. 76 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.17D-07 2.84D-05. 6 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 1.54D-11 3.26D-07. 2 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 2.06D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 648 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.378 19.993 246.308 24.297 -23.961 156.305 550.727 43.858 429.732 63.750 -82.472 283.073 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3632S Fri Sep 1 13:40:52 2017 -100.72409 -100.71997 -18.74984 -13.99176 -9.99580 -9.99275 -9.98211 -9.96493 -9.94410 -9.94177 -9.94099 -9.93342 -9.92438 -9.91853 -9.91205 -9.91125 -9.90483 -9.87819 -9.87467 -9.87437 -9.87320 -9.87098 -9.20323 -9.19897 -7.02899 -7.02481 -7.01540 -7.01475 -7.01107 -7.01048 -0.94290 -0.84465 -0.83794 -0.80788 -0.76861 -0.74633 -0.72730 -0.70342 -0.69010 -0.68582 -0.65483 -0.63790 -0.61674 -0.60395 -0.57605 -0.56480 -0.54442 -0.52445 -0.51119 -0.50015 -0.48166 -0.47572 -0.45274 -0.44540 -0.43035 -0.41922 -0.41785 -0.41012 -0.40743 -0.40326 -0.39597 -0.38664 -0.37653 -0.36758 -0.36699 -0.36069 -0.35359 -0.35187 -0.34790 -0.34228 -0.33709 -0.33515 -0.32810 -0.32609 -0.32268 -0.31212 -0.30715 -0.30124 -0.29739 -0.28702 -0.28320 -0.28187 -0.27746 -0.27333 -0.26847 -0.26150 -0.25639 -0.23943 -0.22745 -0.19904 -0.16224 -0.11792 -0.07001 -0.05466 -0.05088 -0.00905 0.01373 0.07095 0.07494 0.08389 0.09480 0.09994 0.10316 0.10501 0.11012 0.11313 0.11749 0.12152 0.12600 0.13192 0.13753 0.14649 0.14851 0.15264 0.16119 0.16189 0.16618 0.17114 0.17248 0.17612 0.18475 0.18827 0.19009 0.19324 0.19493 0.19938 0.20356 0.20743 0.21276 0.21882 0.22066 0.22530 0.23040 0.23602 0.23903 0.24423 0.24554 0.25388 0.26002 0.26528 0.26771 0.27855 0.28589 0.28792 0.29189 0.30014 0.30788 0.30984 0.31330 0.31583 0.32365 0.32810 0.33165 0.33403 0.33672 0.34072 0.34204 0.34986 0.35812 0.35992 0.36614 0.37025 0.37158 0.37693 0.37798 0.38202 0.39005 0.39669 0.40362 0.41034 0.42504 0.42939 0.43790 0.43986 0.45025 0.46059 0.46930 0.48576 0.49739 0.50383 0.50441 0.50835 0.51336 0.52302 0.52499 0.53402 0.54579 0.55199 0.55499 0.57485 0.58201 0.59759 0.62430 0.64719 0.66102 0.66765 0.67846 0.68751 0.69456 0.70090 0.72110 0.75060 0.75629 0.77342 0.79117 0.80305 0.81646 0.83851 0.85098 0.86538 0.87523 0.88278 0.90186 0.91216 0.91852 0.92295 0.93965 0.95731 0.96469 0.97300 0.98318 1.00000 1.00866 1.02211 1.02474 1.04397 1.04627 1.06235 1.06848 1.08406 1.09156 1.09873 1.10117 1.11435 1.12304 1.12594 1.14107 1.14444 1.16099 1.16845 1.18912 1.19316 1.22116 1.22837 1.23047 1.26731 1.28166 1.31531 1.32829 1.37156 1.39193 1.40969 1.42215 1.52628 1.54756 1.72046 5.86333 5.86728 5.88969 5.89823 5.91877 5.94410 8.82067 8.84617 22.26651 22.45423 22.50197 22.52412 22.53601 22.54081 22.57261 22.59357 22.60476 22.62636 22.63386 22.65198 22.66294 22.67953 22.70552 22.71555 22.74286 22.75537 31.52871 41.56136 217.72425 217.75758 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 Cl Cl O 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 H H H H H H H H H -0.043938 -0.028066 -0.212950 -0.080001 -0.181008 -0.419203 -0.376727 -0.419568 -0.353057 0.128683 -0.359595 -0.622575 -0.615045 -0.299915 -0.698310 -0.235644 0.643110 -0.299819 -0.305721 -0.244639 -0.244866 -0.213814 0.207755 0.230254 0.215509 0.213844 0.175625 0.228411 0.213953 0.184781 0.193821 0.191759 0.197944 0.224106 0.189882 0.228787 0.231019 0.189492 0.221953 0.256137 0.213234 0.211381 0.208526 0.277749 0.264379 0.265919 0.246447 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 Cl Cl O N C C C C C C C C C C C C C C C C C C -0.043938 -0.028066 -0.212950 -0.080001 0.026747 0.026561 0.012741 0.022796 0.025545 0.128683 0.030107 0.020201 0.027419 -0.043777 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