Gaussian 09 GINC-KIMIK2123 CBGUSER 000030813 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 323.66849999999977 0 1 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22341.inp" -scrdir="/scratch/" chk=000030813.chk nprocshared=8 mem=31GB #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 000030813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 13 19 8 9 10 6 11 12 7 8 25 9 26 27 28 29 30 31 32 33 34 14 15 13 35 36 16 37 17 38 18 39 18 40 41 20 21 22 42 23 43 24 44 24 45 1.721 1.2346 1.4118 1.3749 1.4633 1.4632 1.4556 1.4372 1.4641 1.4272 1.5306 1.5254 1.0981 1.5242 1.0942 1.0972 1.0914 1.0957 1.0945 1.0976 1.0954 1.0954 1.0961 1.3618 1.3617 1.5179 1.0962 1.0939 1.3948 1.0849 1.3949 1.0842 1.3948 1.0861 1.3949 1.0861 1.086 1.388 1.3881 1.3948 1.0856 1.395 1.0862 1.3948 1.0871 1.3948 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 9 6 6 11 5 5 5 7 7 8 6 6 6 9 9 26 4 4 4 6 6 28 4 4 4 7 7 30 4 4 4 32 32 33 5 5 14 2 2 5 3 3 3 12 12 35 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 9 10 10 11 12 12 7 8 25 8 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 14 15 15 5 13 13 12 35 36 35 36 36 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23 117.1658 104.8713 112.4118 112.4013 118.2923 123.411 118.2967 112.9041 112.2954 108.2684 104.8558 108.3411 110.088 105.0773 114.1073 109.1425 111.4543 109.8538 107.1775 102.4405 107.5121 111.5489 116.0621 111.1266 108.0412 103.2728 112.1027 111.6998 111.6029 109.5529 108.5521 110.2748 110.3704 112.6619 106.93 108.1424 108.2607 117.4813 117.5005 125.0183 126.5811 117.4146 115.9609 109.6967 110.7473 108.2915 107.2234 109.3739 111.4927 117.4854 122.5217 119.9924 117.4885 122.7162 119.7942 120.0138 119.9856 120.0006 120.0051 119.9925 120.0023 119.9888 120.0114 119.9997 119.5139 119.5101 120.976 119.5185 122.6986 117.766 119.5083 120.6594 119.8323 119.9983 119.2266 120.7744 119.9976 119.1897 120.8127 120.0048 119.9939 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 19 19 19 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 5 8 8 8 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 5 5 15 15 5 5 14 14 2 2 2 5 5 5 11 11 37 37 11 11 38 38 14 14 39 39 15 15 40 40 3 3 21 21 3 3 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 45 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 13 13 13 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 35 36 20 21 6 28 29 6 28 29 7 30 31 7 30 31 32 33 34 32 33 34 7 8 25 7 8 25 14 15 14 15 2 13 2 13 9 26 27 9 26 27 9 26 27 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 16 37 16 37 17 38 17 38 3 35 36 3 35 36 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 1 23 1 23 1 22 1 22 153.3134 35.1546 -87.3833 30.0026 -149.9305 43.8754 -78.9024 162.819 166.2889 43.5112 -74.7674 -41.8748 -162.145 75.7681 -164.2952 75.4346 -46.6523 179.4545 61.5298 -59.6176 -62.4935 179.5817 58.4344 -89.5416 28.7567 150.5107 90.4536 -151.2481 -29.4941 -90.0003 90.0329 90.0043 -89.9626 -0.0001 -177.5282 179.9951 2.467 125.8825 3.5018 -116.3537 3.3236 -119.0571 121.0874 -114.2116 123.4077 3.5522 -151.072 -34.2696 89.6879 -28.1192 88.6831 -147.3594 88.2177 -154.9799 -31.0224 22.7381 143.3493 -96.4 146.8196 -92.5692 27.6815 -94.5423 26.0689 146.3195 -179.9687 -0.2268 -0.0046 179.7373 179.9748 0.3596 0.0107 -179.6045 -0.4327 119.8921 -119.0691 177.3313 -62.3439 58.6949 -0.0023 179.9362 -179.751 0.1875 -0.0099 -179.9013 179.617 -0.2743 0.0026 179.9681 -179.9359 0.0297 0.0037 -179.9619 179.8951 -0.0705 -179.935 1.5992 -0.0029 -178.4687 179.9377 -0.0335 0.0056 -179.9656 0.0023 -179.6936 178.5432 -1.1527 -0.0077 -179.9797 179.9638 -0.0082 179.9418 -0.0045 -0.367 179.6867 -179.9391 0.0072 0.0325 179.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 14986 LenP2D= 46726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 6.16D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00045 0.00106 0.00478 0.00635 0.00754 0.00887 0.01200 0.01445 0.01640 0.01956 0.02142 0.02156 0.02157 0.02158 0.02158 0.02160 0.02162 0.02173 0.02181 0.02191 0.02200 0.02216 0.02228 0.02252 0.02320 0.02477 0.02581 0.02640 0.02685 0.03400 0.03978 0.04763 0.05120 0.05257 0.05436 0.05779 0.05993 0.06307 0.06699 0.06866 0.07146 0.07161 0.07442 0.07564 0.08139 0.08424 0.09378 0.10428 0.11381 0.13485 0.14806 0.15265 0.15557 0.15780 0.15880 0.15982 0.15995 0.16001 0.16006 0.16011 0.16023 0.16034 0.16061 0.16352 0.18968 0.20010 0.20754 0.21974 0.22042 0.22056 0.22884 0.23463 0.24023 0.24774 0.24983 0.25160 0.25739 0.26170 0.27652 0.27811 0.28223 0.29506 0.30015 0.30679 0.31927 0.33081 0.33771 0.33969 0.34059 0.34076 0.34115 0.34194 0.34220 0.34249 0.34347 0.34574 0.34656 0.34772 0.35074 0.35159 0.35177 0.35257 0.35266 0.35271 0.35303 0.35494 0.35526 0.35632 0.36574 0.37229 0.41503 0.42402 0.42547 0.42792 0.43225 0.43810 0.44129 0.45875 0.46298 0.46441 0.46697 0.47593 0.48121 0.50022 0.50506 0.52177 0.54616 0.88296 RFO step: Lambda=-5.57045233D-09. 1 2 3 0.00501284 0.00001320 0.00000000 0.00000830 0.00000075 0.00000075 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 3.45267 2.38070 2.75003 2.65149 2.78987 2.81255 2.77335 2.81614 2.73907 2.65742 2.95556 2.92892 2.08233 2.94217 2.08467 2.08343 2.11893 2.08628 2.08745 2.11646 2.08801 2.08728 2.11797 2.67974 2.67915 2.91465 2.09537 2.09780 2.66996 2.06991 2.67076 2.07108 2.67378 2.07005 2.67281 2.07005 2.06998 2.67978 2.68000 2.67426 2.06665 2.65936 2.06668 2.65454 2.06711 2.66720 2.06674 2.04102 1.84740 2.02037 2.00761 2.10115 2.06057 2.12140 2.01535 2.00626 1.82701 1.81165 1.91595 1.88518 1.82559 1.94355 1.92586 1.92738 1.95937 1.88289 1.77101 1.96052 1.94175 1.93359 1.96034 1.89560 1.82640 1.92366 1.94281 1.97286 1.91975 1.87932 1.91474 1.91852 1.97611 1.88138 1.88304 1.88733 2.10218 2.09357 2.08737 2.14431 2.14284 1.99604 1.87771 1.93171 1.93037 1.92510 1.91801 1.88135 2.09593 2.08260 2.10454 2.09785 2.07965 2.10568 2.09793 2.08967 2.09558 2.09600 2.09049 2.09670 2.09128 2.09579 2.09611 2.18200 2.00329 2.09789 2.08740 2.12249 2.07330 2.09734 2.07086 2.11498 2.08406 2.09729 2.10183 2.07782 2.10215 2.10322 2.08146 2.07986 2.12186 -3.13686 1.04194 -1.04190 -0.00083 -3.14111 0.79043 -1.27514 2.87873 3.03670 0.97113 -1.15818 -0.61159 -2.73775 1.46135 -2.86537 1.29166 -0.79242 3.08696 1.02106 -1.09168 -1.03113 -3.09703 1.07341 -0.92001 1.18950 -3.02855 2.20921 -1.96447 0.10067 -1.50217 1.65048 1.65224 -1.47830 -0.00591 3.13733 3.12316 -0.01679 2.49768 0.41576 -1.67472 0.28572 -1.79620 2.39650 -1.72591 2.47535 0.38486 -2.86622 -0.78138 1.34192 -0.64855 1.43629 -2.72360 1.38479 -2.81356 -0.69026 0.17901 2.27255 -1.90948 2.27180 -1.91785 0.18331 -1.90940 0.18414 2.28530 -3.13343 -0.00804 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-0.00003 -0.00147 -0.00158 -0.00157 -0.00144 -0.00156 -0.00155 -0.00164 -0.00175 -0.00174 0.00093 0.00094 0.00089 0.00093 0.00093 0.00089 0.00092 0.00092 0.00088 0.00144 0.00145 0.00149 0.00159 0.00160 0.00164 0.00159 0.00160 0.00164 -0.00013 0.00014 -0.00012 0.00015 0.00020 0.00049 0.00019 0.00048 -0.00723 -0.00742 -0.00753 -0.00669 -0.00688 -0.00698 -0.00002 0.00008 -0.00030 -0.00019 -0.00012 -0.00001 -0.00042 -0.00031 0.00009 0.00006 -0.00001 -0.00005 -0.00002 0.00001 -0.00013 -0.00010 0.00001 0.00007 0.00005 0.00011 0.00001 0.00012 -0.00003 0.00008 -0.00003 0.00001 -0.00009 -0.00005 -0.00002 0.00003 -0.00013 -0.00008 0.00001 -0.00002 -0.00003 -0.00006 0.00001 0.00004 -0.00003 0.00000 3.45270 2.38067 2.74997 2.65149 2.78990 2.81248 2.77334 2.81616 2.73908 2.65744 2.95568 2.92898 2.08232 2.94206 2.08465 2.08342 2.11891 2.08628 2.08745 2.11648 2.08801 2.08728 2.11797 2.67974 2.67917 2.91466 2.09545 2.09771 2.66996 2.06992 2.67075 2.07107 2.67377 2.07005 2.67282 2.07005 2.06998 2.67979 2.67999 2.67426 2.06666 2.65936 2.06668 2.65453 2.06710 2.66720 2.06673 2.04102 1.84730 2.02034 2.00765 2.10112 2.06060 2.12141 2.01532 2.00620 1.82695 1.81174 1.91584 1.88536 1.82566 1.94363 1.92573 1.92740 1.95930 1.88291 1.77115 1.96047 1.94171 1.93355 1.96035 1.89558 1.82631 1.92368 1.94282 1.97292 1.91972 1.87934 1.91474 1.91853 1.97612 1.88137 1.88305 1.88733 2.10209 2.09369 2.08735 2.14433 2.14294 1.99592 1.87779 1.93174 1.93039 1.92463 1.91837 1.88131 2.09597 2.08256 2.10455 2.09785 2.07966 2.10568 2.09790 2.08969 2.09559 2.09602 2.09047 2.09670 2.09128 2.09579 2.09612 2.18202 2.00326 2.09791 2.08738 2.12250 2.07330 2.09734 2.07084 2.11500 2.08405 2.09730 2.10183 2.07781 2.10216 2.10322 2.08145 2.07986 2.12188 -3.13861 1.04068 -1.04315 -0.00028 -3.14061 0.79043 -1.27515 2.87881 3.03665 0.97107 -1.15815 -0.61250 -2.73869 1.46037 -2.86618 1.29081 -0.79332 3.08701 1.02113 -1.09162 -1.03121 -3.09710 1.07335 -0.92265 1.18691 -3.03100 2.20744 -1.96619 0.09909 -1.50354 1.64909 1.64996 -1.48059 -0.00628 3.13641 3.12367 -0.01682 2.49622 0.41418 -1.67629 0.28428 -1.79776 2.39495 -1.72755 2.47360 0.38312 -2.86529 -0.78044 1.34281 -0.64762 1.43722 -2.72271 1.38570 -2.81264 -0.68939 0.18045 2.27400 -1.90799 2.27339 -1.91625 0.18495 -1.90781 0.18573 2.28694 -3.13356 -0.00790 -0.00297 3.12269 3.13309 -0.00818 0.00245 -3.13883 0.13447 2.24283 -1.96859 -3.00823 -0.89986 1.17190 0.00077 3.13860 -3.12469 0.01314 0.00027 3.14038 3.14154 -0.00154 0.00196 -3.14137 -3.13585 0.00401 -0.00248 3.14085 3.14061 0.00075 -3.13963 0.00090 0.00064 3.14117 3.13956 -0.00233 -0.00084 3.14046 0.00009 3.14117 -3.14046 0.00061 0.00030 -3.14137 -3.14099 0.00052 3.14052 -0.00065 -0.00055 3.14147 -3.14071 0.00045 0.00096 -3.14106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.027022 0.005013 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.000838e-08 Optimization completed on the basis of negligible forces. -- 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 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 12 13 19 8 9 10 6 11 12 7 8 25 9 26 27 28 29 30 31 32 33 34 14 15 13 35 36 16 37 17 38 18 39 18 40 41 20 21 22 42 23 43 24 44 24 45 1.8271 1.2598 1.4553 1.4031 1.4763 1.4883 1.4676 1.4902 1.4495 1.4062 1.564 1.5499 1.1019 1.5569 1.1032 1.1025 1.1213 1.104 1.1046 1.12 1.1049 1.1045 1.1208 1.4181 1.4177 1.5424 1.1088 1.1101 1.4129 1.0953 1.4133 1.096 1.4149 1.0954 1.4144 1.0954 1.0954 1.4181 1.4182 1.4152 1.0936 1.4073 1.0936 1.4047 1.0939 1.4114 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 9 6 6 11 5 5 5 7 7 8 6 6 6 9 9 26 4 4 4 6 6 28 4 4 4 7 7 30 4 4 4 32 32 33 5 5 14 2 2 5 3 3 3 12 12 35 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 3 3 20 19 19 22 19 19 23 20 20 24 21 21 24 1 1 22 3 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 9 10 10 11 12 12 7 8 25 8 25 25 9 26 27 26 27 27 6 28 29 28 29 29 7 30 31 30 31 31 32 33 34 33 34 34 14 15 15 5 13 13 12 35 36 35 36 36 16 37 37 17 38 38 18 39 39 18 40 40 17 41 41 20 21 21 22 42 42 23 43 43 24 44 44 24 45 45 22 23 23 116.9417 105.848 115.7586 115.0278 120.3873 118.0617 121.5471 115.4708 114.95 104.6798 103.8002 109.7757 108.013 104.5985 111.3571 110.3434 110.4305 112.2635 107.8819 101.4714 112.3295 111.2538 110.7867 112.3191 108.6099 104.6449 110.2174 111.3148 113.0365 109.9938 107.6772 109.7068 109.9234 113.2226 107.7953 107.8905 108.1362 120.4463 119.953 119.5977 122.8597 122.7755 114.3647 107.5851 110.6787 110.6019 110.3001 109.8937 107.7935 120.0881 119.3243 120.581 120.1982 119.155 120.6468 120.2024 119.7295 120.0678 120.0918 119.7762 120.132 119.8216 120.0799 120.0985 125.0197 114.7799 120.2004 119.5992 121.6095 118.7913 120.169 118.6516 121.1794 119.4076 120.1661 120.4262 119.0501 120.4443 120.5056 119.2589 119.1674 121.5736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 19 19 19 13 13 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 11 11 12 12 12 6 6 12 12 6 6 11 11 5 5 5 8 8 8 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 26 26 26 27 27 27 5 5 15 15 5 5 14 14 2 2 2 5 5 5 11 11 37 37 11 11 38 38 14 14 39 39 15 15 40 40 3 3 21 21 3 3 20 20 19 19 42 42 19 19 43 43 20 20 44 44 21 21 45 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 13 13 13 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 6 6 6 6 6 6 11 11 11 11 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 35 36 20 21 6 28 29 6 28 29 7 30 31 7 30 31 32 33 34 32 33 34 7 8 25 7 8 25 14 15 14 15 2 13 2 13 9 26 27 9 26 27 9 26 27 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 16 37 16 37 17 38 17 38 3 35 36 3 35 36 18 39 18 39 18 40 18 40 17 41 17 41 16 41 16 41 22 42 22 42 23 43 23 43 24 44 24 44 24 45 24 45 1 23 1 23 1 22 1 -179.7287 59.6986 -59.6967 -0.0474 -179.9725 45.2881 -73.0602 164.9392 173.9902 55.6419 -66.3587 -35.0416 -156.8614 83.7294 -164.1734 74.0068 -45.4024 176.8697 58.5024 -62.5487 -59.0795 -177.4468 61.5021 -52.7129 68.1532 -173.5233 126.5782 -112.5557 5.7678 -86.0679 94.5654 94.6661 -84.7006 -0.3386 179.7558 178.9438 -0.9618 143.1068 23.8215 -95.9546 16.3705 -102.9148 137.3091 -98.8874 141.8273 22.0511 -164.2221 -44.7696 76.8864 -37.1592 82.2933 -156.0507 79.3424 -161.2051 -39.5491 10.2563 130.2073 -109.4051 130.1643 -109.8847 10.5029 -109.4007 10.5503 130.9379 -179.5325 -0.4606 -0.1636 178.9084 179.5017 -0.4971 0.1296 -179.8691 8.1189 128.93 -112.3609 -171.9754 -51.1643 67.5448 0.0458 179.8238 -179.0143 0.7637 0.0224 179.9307 180.0211 -0.0706 0.1067 -179.9906 -179.6705 0.2321 -0.1408 179.9566 179.9512 0.0486 -179.8876 0.0476 0.0338 179.969 179.8825 -0.1403 -0.0466 179.9306 0.007 179.9749 -179.93 0.0379 0.0181 -179.9889 -179.9585 0.0345 179.9376 -0.036 -0.0302 179.9962 -179.9503 0.0233 0.0567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.285006 0.000000 5.871937 2.572724 0.000000 12.512019 5.245225 7.221884 0.000000 9.007106 2.379350 3.698268 3.581684 0.000000 10.360382 2.961667 4.916230 2.330208 1.437158 0.000000 11.274117 3.648557 5.607650 2.342704 2.473943 1.530604 0.000000 11.165436 4.359094 6.105709 1.463291 2.460846 1.525425 2.422171 0.000000 12.469939 5.086731 6.974217 1.463221 3.519195 2.424793 1.524196 2.319757 0.000000 13.489670 6.617715 8.444213 1.455552 4.748530 3.664962 3.669064 2.425685 2.425477 0.000000 8.843973 3.655581 4.190113 3.988393 1.464088 2.490695 3.325085 2.794066 3.944928 4.806002 0.000000 7.991320 1.234577 2.396143 4.837280 1.427218 2.522153 3.373295 3.769552 4.687921 6.096161 2.482252 0.000000 6.635894 2.356616 1.411790 6.078584 2.497489 3.858065 4.639398 4.905944 5.874151 7.213162 2.787312 1.517850 0.000000 8.654522 4.409546 4.719421 4.476529 2.416226 3.279372 4.399539 3.113245 4.812052 5.052997 1.361797 3.272111 3.368003 0.000000 9.196014 4.409474 4.660166 4.469162 2.416409 3.279849 3.542241 3.602398 4.031431 5.166230 1.361724 3.271985 3.325051 2.415993 0.000000 8.823563 5.702674 5.630731 5.358928 3.690680 4.520968 5.459096 4.135744 5.650545 5.639422 2.356530 4.513900 4.305824 1.394802 2.789615 0.000000 9.355378 5.702737 5.581318 5.352755 3.690890 4.521363 4.795221 4.515431 5.002566 5.741035 2.356577 4.513933 4.272464 2.789688 1.394885 2.415804 0.000000 9.174270 6.249886 6.012158 5.746806 4.185069 5.028411 5.623422 4.738548 5.732833 5.959646 2.720981 5.021098 4.690084 2.416013 2.416097 1.394776 1.394911 0.000000 4.497017 3.867955 1.374920 8.392008 4.826249 6.120979 6.903968 7.181081 8.214802 9.541785 5.057925 3.629104 2.378243 5.331158 5.500253 6.028024 6.178221 6.419754 0.000000 3.999978 4.819051 2.386879 8.734204 5.186255 6.590243 7.376301 7.470052 8.550962 9.747178 5.016631 4.259870 2.777873 5.140796 5.287869 5.523863 5.661137 5.772750 1.387992 0.000000 4.000044 4.552686 2.386920 9.405435 5.914468 7.103143 7.923523 8.201838 9.290749 10.603849 6.301587 4.616681 3.601489 6.500445 6.838557 7.245269 7.550230 7.737617 1.388093 2.415895 0.000000 2.703357 6.120010 3.658667 10.029066 6.512874 7.917395 8.753899 8.721101 9.899498 10.990580 6.250860 5.608073 4.147453 6.198939 6.510630 6.401029 6.703454 6.650479 2.404102 1.394799 2.789737 0.000000 2.703210 5.912688 3.658800 10.618930 7.106576 8.349324 9.219878 9.355703 10.545269 11.757169 7.322490 5.883830 4.738855 7.365933 7.822715 7.934491 8.360386 8.412914 2.404219 2.789662 1.394978 2.415962 0.000000 1.720963 6.581999 4.150975 10.900443 7.363457 8.707752 9.587955 9.587551 10.818590 11.933332 7.300635 6.299750 4.956951 7.234722 7.681468 7.562704 7.991251 7.934420 2.776055 2.415883 2.416030 1.394848 1.394846 0.000000 10.421660 2.636003 4.940956 2.816479 2.064154 1.098128 2.146263 2.164136 3.110558 4.198645 3.349175 2.633431 4.112204 3.966983 4.268604 5.301536 5.530891 5.961111 6.160528 6.824495 6.965859 8.128496 8.247700 8.763426 0.000000 10.889106 3.676059 5.256222 3.256114 2.558572 2.215455 1.094226 3.195695 2.177279 4.437851 3.205495 3.285645 4.310546 4.470788 3.052328 5.411402 4.314315 5.347726 6.537598 6.929212 7.630916 8.313525 8.906986 9.207333 2.937216 0.000000 11.678796 3.644948 5.870662 2.882895 3.169586 2.155901 1.097172 3.167288 2.159366 4.255407 4.261006 3.739143 5.115385 5.310777 4.541449 6.455551 5.839148 6.679983 7.221573 7.866088 8.108593 9.251255 9.458473 9.968921 2.236877 1.763589 0.000000 11.017018 4.894565 6.253462 2.072099 2.660454 2.231831 2.971656 1.091432 2.685825 2.523752 2.378779 4.067073 4.931046 2.545516 3.028369 3.297157 3.682697 3.796491 7.224643 7.308681 8.349751 8.512152 9.421323 9.493617 3.087378 3.465606 3.912896 0.000000 11.169294 4.596888 6.358545 2.125930 2.979433 2.175393 3.335990 1.095702 3.288732 2.826370 3.356472 4.105423 5.228878 3.291352 4.393399 4.341957 5.226943 5.205509 7.348762 7.680242 8.261021 8.860820 9.368860 9.638906 2.362243 4.174606 3.893434 1.769893 0.000000 13.401644 5.769283 7.782053 2.131724 4.485747 3.322686 2.179361 3.290002 1.094536 2.838426 5.008033 5.534141 6.772299 5.905076 5.010453 6.733517 5.964523 6.759822 9.069492 9.473980 10.102654 10.841198 11.394857 11.729228 3.801258 2.753627 2.345836 3.730099 4.147297 0.000000 12.433242 5.574788 7.137512 2.129199 3.724645 2.972805 2.155877 2.714660 1.097633 2.615631 3.755036 4.973109 5.943982 4.634136 3.532059 5.238060 4.293941 5.091198 8.308606 8.475486 9.484398 9.795421 10.680533 10.819900 3.874073 2.343843 3.006278 2.628437 3.765230 1.779690 0.000000 14.472837 7.332589 9.276419 2.103246 5.604824 4.421384 4.117210 3.375275 2.706892 1.095433 5.750169 6.909455 8.086244 6.102917 5.988145 6.675804 6.570991 6.894468 10.429605 10.679355 11.481751 11.952459 12.674687 12.890331 4.877197 4.873762 4.529193 3.559847 3.792174 2.682980 2.941838 0.000000 13.634201 6.966755 8.795110 2.104382 5.154061 4.103500 4.429958 2.700887 3.375822 1.095369 5.205223 6.465422 7.575195 5.190491 5.766995 5.761371 6.285635 6.283152 9.828498 10.038366 10.830135 11.227137 11.940508 12.122365 4.473677 5.278524 4.959694 2.838705 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0.83711 0.73139 0.91619 1.16032 0.94801 0.04730 0.31962 0.09569 1.15915 0.83101 0.80732 0.77363 0.95723 0.93962 1.19633 0.11074 0.04610 0.45085 1.17428 0.81402 0.73673 0.55055 0.80810 0.91978 0.90104 0.02209 0.11865 0.08741 1.17424 0.81413 0.72818 0.60227 0.87075 0.93317 0.88668 0.08434 0.22782 0.13526 1.17427 0.81406 0.73310 0.64570 0.80618 0.92424 0.93710 0.03577 0.14415 0.22172 1.17429 0.81416 0.73405 0.60658 0.91382 0.93762 0.80436 0.14534 0.20882 0.07229 1.17423 0.81431 0.73616 0.67380 0.87671 0.88435 0.94620 0.15640 0.17187 0.21943 1.17432 0.81380 0.76433 0.34018 0.82851 0.82012 0.96313 0.21664 -0.16424 -0.16501 1.17449 0.81403 0.78681 0.22793 0.87169 0.87423 0.75384 0.15412 0.06163 0.17192 1.17423 0.81401 0.74192 0.64935 0.80373 0.87810 0.97590 0.08187 0.11762 0.18584 1.17431 0.81395 0.75327 0.51151 0.77488 0.93763 0.94523 0.22209 0.04859 0.18680 1.17431 0.81395 0.75297 0.51491 0.77547 0.94022 0.94236 0.22285 0.07426 0.16501 1.17438 0.81410 0.75678 0.51965 0.75437 0.93188 0.93861 0.23477 0.02003 0.07701 1.17438 0.81408 0.75632 0.52399 0.75356 0.92852 0.94247 0.23631 -0.00344 0.10281 1.17438 0.81413 0.75593 0.52813 0.75999 0.95176 0.91496 0.23064 0.13979 -0.02200 1.17438 0.81401 0.77849 0.24830 0.81149 0.93287 0.82935 -0.05280 -0.04364 0.14807 1.17427 0.81410 0.75046 0.50426 0.92874 0.92038 0.81532 0.07758 0.09087 0.26101 1.17431 0.81409 0.75153 0.53055 0.90457 0.95051 0.79414 0.03382 0.19848 0.21315 1.17435 0.81404 0.75084 0.51846 0.90111 0.94241 0.78885 -0.03296 0.15626 0.19305 1.17436 0.81409 0.75436 0.49552 0.92752 0.90991 0.79347 0.10519 -0.02755 0.22307 1.17433 0.81402 0.75050 0.61152 0.81748 0.93391 0.86236 -0.02241 0.01808 0.22686 0.51711 0.18114 0.51822 0.27039 0.51785 0.22489 0.52229 0.25798 0.52070 0.23875 0.52116 0.23932 0.52170 0.29154 0.51687 0.24821 0.51719 0.25227 0.51783 0.29445 0.51502 0.24288 0.51889 0.23450 0.51687 0.20491 0.51755 0.21360 0.51958 0.23856 0.51972 0.23930 0.51904 0.23984 0.51944 0.22068 0.51325 0.21655 0.51671 0.23322 0.51569 0.22848 -3.9967 -5.4512 -0.3959 6.7709 -159.4569 -150.1599 -141.9281 8.3729 3.5826 1.5927 -8.9419 0.3551 8.5869 8.3729 3.5826 1.5927 -243.2474 -41.8489 -13.2269 -17.6171 37.4148 -16.7767 -58.7781 -2.7074 -6.2204 21.8790 -14825.9615 -2191.9603 -647.8619 512.7354 -19.7625 216.7203 27.3026 -95.5610 17.7216 -2683.0703 -2492.1438 -472.0015 16.4624 18.7693 66.7694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.706838 0.000000 6.031020 2.689628 0.000000 12.933646 4.825793 7.087440 0.000000 9.354609 2.342464 3.694522 3.713902 0.000000 10.750471 2.802638 4.898863 2.343494 1.490236 0.000000 11.767026 4.037189 6.062213 2.410584 2.582951 1.564016 0.000000 11.575208 3.848518 5.837622 1.476336 2.563527 1.549918 2.450482 0.000000 13.095853 5.174212 7.338816 1.488339 3.750792 2.469345 1.556931 2.365336 0.000000 14.049384 6.124206 8.303617 1.467591 4.983933 3.730346 3.762455 2.493304 2.493416 0.000000 9.253588 3.656716 4.239024 4.375925 1.449452 2.550878 3.131300 3.241738 4.182501 5.465878 0.000000 8.328113 1.259810 2.419280 4.730242 1.406247 2.483949 3.687692 3.567030 4.921248 6.017804 2.492248 0.000000 6.893733 2.463697 1.455254 6.102929 2.479113 3.863400 4.926626 4.834189 6.215013 7.324718 2.806120 1.542368 0.000000 9.403782 4.541412 4.833057 4.709877 2.488952 3.386558 4.094606 3.460791 4.765447 5.493068 1.418060 3.406026 3.495497 0.000000 9.317227 4.464513 4.777119 5.251448 2.482529 3.447842 3.474131 4.367541 4.672778 6.384862 1.417747 3.323105 3.354150 2.450888 0.000000 9.615732 5.859695 5.792108 5.791598 3.780955 4.661189 5.089522 4.683318 5.671997 6.423468 2.452755 4.664242 4.461350 1.412880 2.826637 0.000000 9.530915 5.801156 5.745969 6.240687 3.777956 4.707099 4.607114 5.388529 5.595800 7.201232 2.454207 4.604988 4.352253 2.829043 1.413303 2.448032 0.000000 9.680197 6.394625 6.198105 6.476641 4.284990 5.205603 5.306453 5.521339 6.041058 7.219434 2.835575 5.156659 4.826717 2.451424 2.449985 1.414902 1.414389 0.000000 4.632428 4.090458 1.403109 8.398000 4.891446 6.199719 7.305265 7.099884 8.608952 9.582345 5.151942 3.733967 2.436548 5.588315 5.512227 6.303365 6.236267 6.603191 0.000000 4.116591 5.061877 2.502659 8.923888 5.284040 6.722347 7.697638 7.588754 9.009803 10.071589 5.149025 4.399575 2.879449 5.436774 5.293946 5.842172 5.709712 5.973615 1.418080 0.000000 4.110437 4.831861 2.376560 9.402735 6.066246 7.258748 8.420699 8.136451 9.707275 10.577809 6.485401 4.786442 3.706860 6.914675 6.885612 7.672943 7.646886 8.015690 1.418193 2.458761 0.000000 2.796475 6.410559 3.768539 10.326597 6.692525 8.136143 9.093858 8.975924 10.410538 11.451443 6.482253 5.806937 4.293541 6.670544 6.536490 6.907531 6.778196 6.962061 2.448687 1.415157 2.830460 0.000000 2.800701 6.225566 3.683217 10.737039 7.320849 8.579065 9.707858 9.437789 11.013714 11.892953 7.582852 6.100547 4.883581 7.917328 7.877022 8.508595 8.471093 8.773853 2.449013 2.838766 1.407275 2.457960 0.000000 1.827077 6.883549 4.204563 11.135206 7.569877 8.945488 9.988456 9.792678 11.311983 12.272947 7.562715 6.509571 5.098428 7.793706 7.708582 8.156898 8.075549 8.295242 2.805352 2.434771 2.429298 1.404721 1.411422 0.000000 10.730740 2.227097 4.726691 2.720618 2.065749 1.101922 2.196948 2.161654 3.041946 4.115064 3.407573 2.440046 3.972593 4.293267 4.258348 5.626957 5.601481 6.178136 6.105320 6.839177 7.000918 8.246036 8.374978 8.905512 0.000000 11.533033 4.515379 6.131651 3.230638 2.670433 2.218059 1.103159 3.076820 2.200019 4.433179 2.699319 3.889195 4.854430 3.698112 2.679998 4.461034 3.664240 4.449375 7.250256 7.444117 8.468738 8.800362 9.677153 9.805596 3.045461 0.000000 11.931600 4.059322 6.204599 3.101214 3.141002 2.204670 1.102502 3.315119 2.222659 4.473686 3.869652 3.941306 5.210642 5.003154 4.009326 6.006496 5.210096 6.096394 7.464557 7.951633 8.491883 9.334875 9.793467 10.151755 2.353675 1.783080 0.000000 11.509340 4.488995 6.068864 2.166733 2.748021 2.212026 2.892326 1.121287 2.755159 2.779877 2.898965 3.920133 4.925599 2.734826 4.041294 3.799379 4.825928 4.728188 7.209923 7.504495 8.347067 8.852047 9.571327 9.777328 3.084583 3.147437 3.925977 0.000000 11.403603 3.713974 5.686410 2.140111 2.998517 2.218273 3.416361 1.104010 3.341525 2.834929 3.839735 3.643393 4.894290 3.898061 5.109797 5.188958 6.151445 6.186506 6.951296 7.565571 7.862444 8.924284 9.171646 9.627449 2.413813 4.105754 4.138527 1.807268 0.000000 13.949842 5.814617 8.126509 2.138151 4.659813 3.315288 2.233888 3.311592 1.104633 2.878909 5.181097 5.720068 7.071462 5.850000 5.542132 6.734409 6.470374 7.014113 9.427086 9.888915 10.472559 11.293302 11.801568 12.155953 3.632077 2.907590 2.414172 3.817918 4.165294 0.000000 13.412934 5.940759 7.864539 2.163637 4.175806 3.147199 2.206993 2.839990 1.119980 2.690813 4.230109 5.489021 6.622957 4.605799 4.606960 5.271952 5.274369 5.577659 9.054848 9.298862 10.239484 10.669718 11.492878 11.668612 3.938199 2.332857 3.018969 2.783765 3.877163 1.796082 0.000000 14.997350 6.849508 9.166340 2.113838 5.812261 4.451386 4.196198 3.430923 2.749389 1.104929 6.332831 6.834082 8.202117 6.472580 7.126801 7.365315 7.946870 8.055777 10.478149 11.000528 11.453144 12.394809 12.791868 13.205579 4.726763 4.904502 4.725089 3.801347 3.802411 2.698198 2.969260 0.000000 14.027168 6.167944 8.320987 2.116269 5.309454 4.134993 4.513612 2.753458 3.437141 1.104540 5.903275 6.175729 7.473944 5.810515 6.980097 6.814664 7.835709 7.763819 9.593997 10.164239 10.498097 11.521560 11.811030 12.261257 4.359016 5.251779 5.195636 3.107913 2.645403 3.832475 3.734215 1.785175 0.000000 14.166900 6.673905 8.622371 2.169588 5.203350 4.142842 4.093477 2.841525 2.828686 1.120780 5.389174 6.368595 7.532761 5.203096 6.260413 5.931148 6.877561 6.730753 9.825147 10.168680 10.904949 11.518830 12.167723 12.429440 4.755834 4.513307 4.959984 2.666824 3.306094 3.366257 2.564802 1.799409 1.801900 0.000000 6.847828 3.224138 2.118227 6.196540 2.708823 4.138519 5.257158 4.814338 6.395815 7.275408 2.628525 2.189764 1.108824 2.859047 3.354233 3.710951 4.104773 4.258447 2.737578 2.831043 4.057473 4.182800 5.090348 5.121238 4.447005 5.099762 5.740514 4.680395 4.836697 7.352976 6.659193 8.234901 7.381904 7.345070 0.000000 6.849196 3.134313 2.118252 6.522394 2.821409 4.218755 4.972362 5.361574 6.381906 7.803268 2.842158 2.185514 1.110106 3.738013 2.882062 4.480008 3.796793 4.508084 2.736967 2.830884 4.057017 4.183252 5.090537 5.121870 4.420998 4.707303 5.166714 5.397709 5.613860 7.194189 6.721493 8.624010 8.088793 7.962533 1.792799 0.000000 9.563158 4.444520 4.871596 4.477669 2.705092 3.407767 4.399434 3.113632 4.873000 5.116824 2.175342 3.475399 3.712369 1.095348 3.439979 2.184197 3.924263 3.447198 5.686996 5.698522 6.907418 6.927489 7.947347 7.938139 4.204014 4.254044 5.339295 2.387920 3.275815 5.970087 4.801747 6.171606 5.239629 4.865343 3.000301 4.238758 0.000000 9.427449 4.305956 4.783124 5.428531 2.692012 3.506349 3.309230 4.709079 4.697028 6.690977 2.173728 3.333268 3.483389 3.439496 1.095967 3.922553 2.185793 3.447143 5.566744 5.469770 6.868289 6.712674 7.889850 7.804509 4.133814 2.553959 3.544048 4.614543 5.475225 5.410209 4.788771 7.324053 7.333296 6.705427 3.810254 2.829814 4.337777 0.000000 9.942999 6.646795 6.477135 6.336872 4.661458 5.461541 5.963840 5.228071 6.363114 6.764645 3.443497 5.493154 5.245865 2.175135 3.922052 1.095424 3.441591 2.180595 6.898892 6.382941 8.218377 7.340521 8.979056 8.574008 6.417714 5.397938 6.937714 4.242208 5.614580 7.439194 5.887226 7.739648 7.060798 6.159295 4.360169 5.375589 2.513418 5.017955 0.000000 9.801046 6.554887 6.405635 7.050836 4.656372 5.529158 5.217972 6.318504 6.238680 8.033398 3.444815 5.403813 5.082034 3.924464 2.176020 3.442113 1.095425 2.180823 6.792485 6.169862 8.177914 7.127125 8.919159 8.439934 6.376366 4.196445 5.677237 5.805273 7.133687 7.006877 5.887316 8.698364 8.739599 7.708617 4.949477 4.343814 5.019666 2.515982 4.348962 0.000000 10.056977 7.471918 7.115140 7.419875 5.380374 6.273531 6.289134 6.519487 6.938065 8.062961 3.930961 6.226658 5.793439 3.443580 3.442736 2.180693 2.180431 1.095386 7.382660 6.598404 8.782714 7.434754 9.424430 8.809814 7.261794 5.379156 7.074241 5.660957 7.187715 7.882599 6.365321 8.875237 8.625366 7.475401 5.174779 5.418796 4.352972 4.353958 2.512753 2.513609 0.000000 4.961953 5.009706 2.804925 8.399410 4.746847 6.230046 7.096507 7.074608 8.387553 9.523756 4.361852 4.119075 2.592046 4.607041 4.398012 4.875143 4.678481 4.911713 2.198328 1.093624 3.459509 2.165512 3.932209 3.418652 6.509181 6.725350 7.432680 6.875601 7.175011 9.299686 8.573482 10.455315 9.698379 9.531357 2.348640 2.348903 5.009972 4.680203 5.453213 5.141746 5.514149 0.000000 4.984613 4.531179 2.550096 9.228012 6.137402 7.166896 8.377362 8.031696 9.618844 10.401359 6.783590 4.770856 4.001941 7.282271 7.290598 8.192033 8.199588 8.617521 2.166719 3.439406 1.093642 3.923849 2.184050 3.431645 6.752601 8.563356 8.374928 8.376399 7.669522 10.319518 10.251633 11.233154 10.259773 10.831082 4.488644 4.487555 7.179931 7.205800 8.760128 8.775015 9.459631 4.353210 0.000000 2.924992 7.233794 4.673622 10.869182 7.230438 8.708524 9.575872 9.515924 10.877161 11.960231 6.812471 6.502022 4.960511 6.900858 6.732278 6.914679 6.746434 6.840044 3.442471 2.180591 3.924301 1.093868 3.446976 2.173965 8.930115 9.170772 9.868536 9.281840 9.537018 11.786436 11.036104 12.915088 12.079800 11.936669 4.717495 4.718256 7.245844 6.975018 7.281317 6.999719 7.158586 2.491579 5.017716 0.000000 2.930746 6.943002 4.552327 11.551942 8.237767 9.431075 10.589002 10.276641 11.882047 12.700242 8.590320 6.961934 5.847082 8.932778 8.916214 9.563891 9.548359 9.859442 3.443186 3.932411 2.176294 3.446290 1.093670 2.180686 9.140682 10.619106 10.626162 10.469120 9.944257 12.637165 12.412688 13.583409 12.565390 13.026363 6.094518 6.094708 8.907309 8.891328 10.015605 9.992509 10.515158 5.025796 2.527648 4.346267 0.000000 0.4503632 0.0832455 0.0744103 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= 268 268 268 269 269 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91517 LenC2= 14748 LenP2D= 45592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.44D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 269 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1454.73331788108 -1454.69051673439 0.042801146688 -1454.96947183061 -0.278955096212 -1454.77660559826 0.192866232348 -1455.12647049636 -0.349864898104 -1455.16063618441 -0.034165688053 -1455.16252375945 -0.001887575038 -1455.16283217703 -0.000308417582 -1455.16289190817 -0.000059731132 -1455.16289845255 -0.000006544379 -1455.16311681783 -0.000218365281 -1455.16311722038 -0.000000402553 -1455.16311717690 0.000000043476 -1455.16311749658 -0.000000319677 -1455.16311754427 -0.000000047686 -1455.16311754700 -0.000000002732 -1455.16311754698 0.000000000020 -1455.16311754705 -0.000000000075 -1455.16311755 18 1.450759638633e+03 -7.628826789088e+03 2.614003665299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 4160749568 MDV= 3270244459 LenX= 3270244459 LenY= 3270159918 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.57240817e+00 -2.14464905e+00 -1.55753387e-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 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042832842 -0.018806473 0.009668077 -0.017221813 0.039308460 0.008531304 0.002578717 0.035898440 0.001263304 -0.013619192 0.005756201 0.006130544 0.049215390 -0.008970586 -0.000278335 0.003138430 0.007323562 0.002657634 -0.008876362 0.015754784 -0.014166960 -0.011004181 0.011425312 0.012596944 -0.000722849 0.009603525 -0.006003117 -0.008548204 0.009256340 0.008736444 0.002177623 0.071959466 0.002295028 -0.015250790 -0.020207197 -0.006316769 -0.011897540 -0.018054171 -0.000336884 0.008101378 -0.026760582 0.028018697 -0.003840015 -0.020998896 -0.031509321 0.002505745 -0.009212645 0.013935726 -0.002315148 -0.008615111 -0.014316115 -0.000086850 -0.013680746 -0.001778429 -0.013713137 -0.004404058 -0.003438102 0.007263088 -0.020910808 -0.002318237 0.006630633 0.015695452 0.002568274 0.001333133 -0.010815270 -0.001641048 0.005446663 0.009312904 0.002096181 -0.026471500 0.009585571 -0.006001499 0.002038779 0.001498207 0.003142695 0.005437088 -0.001904103 -0.002233480 0.000919802 0.003866099 -0.001864465 0.010349204 -0.013093035 -0.004264120 -0.000750635 -0.000615025 0.006586389 -0.007101896 0.001168801 -0.000999997 -0.002317187 -0.013467466 -0.006522907 -0.005022474 0.002059785 -0.002668389 -0.000127018 -0.000874853 0.006281104 0.001933424 -0.014418176 -0.005677564 0.002784519 -0.010751507 0.001537435 -0.004046784 -0.011568035 -0.003776305 0.000032370 0.005941630 0.003552288 -0.000717773 0.006367865 -0.002775810 0.000894325 -0.003911525 0.005120090 -0.000762304 -0.003285906 -0.005699438 0.000136742 -0.006373627 -0.000470323 -0.005215651 -0.001200087 -0.001462856 -0.003452433 0.004361184 0.000171724 0.002709535 -0.005022173 -0.000289414 0.004622307 0.001778472 0.001920003 0.071959466 0.013186209 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1455.20376477626 -1455.20393863929 -0.000173863034 -1455.20393816158 0.000000477706 -1455.20400625520 -0.000068093611 -1455.20400287843 0.000003376763 -1455.20400710391 -0.000004225482 -1455.20400706169 0.000000042226 -1455.20400711780 -0.000000056116 -1455.20400711825 -0.000000000441 -1455.20400711853 -0.000000000289 -1455.20400711857 -0.000000000038 -1455.20400712 11 1.448950261121e+03 -7.513459659355e+03 2.557429665511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826050. IVT= 275000 IEndB= 275000 NGot= 4160749568 MDV= 3270244459 LenX= 3270244459 LenY= 3270159918 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.697450 -18.799154 -18.739732 -14.043069 -13.990529 -10.008845 -9.973764 -9.971524 -9.969170 -9.961524 -9.941015 -9.933440 -9.933237 -9.933078 -9.932952 -9.932705 -9.923133 -9.921620 -9.921280 -9.921223 -9.919917 -9.913990 -9.912878 -9.900809 -9.176468 -7.002216 -6.988438 -6.988250 -0.983709 -0.952637 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27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 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 0.74383 1.22403 0.97450 1.01052 1.08637 0.92887 1.78358 1.80136 1.80267 0.22882 0.22750 0.22791 0.67908 0.90472 0.91595 0.60348 0.94051 0.98605 1.13253 0.85916 0.97621 0.85983 1.31218 1.03361 1.02821 0.43632 0.20999 0.37709 1.13234 0.85931 0.94691 0.91196 0.96123 1.16987 1.29850 0.15997 0.34797 0.44803 1.15940 0.83090 0.83491 0.72609 0.89557 1.22355 0.89386 0.05212 0.39670 0.04860 1.15917 0.83101 0.80945 0.77796 0.95225 0.94390 1.18688 0.12810 0.04604 0.44708 1.17437 0.81399 0.73318 0.57916 0.78491 0.93302 0.86603 0.02045 0.16799 0.04554 1.17428 0.81417 0.72416 0.63181 0.84083 0.93440 0.89037 0.07104 0.22744 0.17049 1.17435 0.81414 0.73247 0.63857 0.80032 0.91798 0.91049 0.04899 0.20121 0.16626 1.17436 0.81422 0.73291 0.62033 0.90184 0.92154 0.79586 0.12990 0.22674 0.06107 1.17428 0.81437 0.73456 0.68534 0.86406 0.92634 0.89123 0.14944 0.21531 0.17401 1.17438 0.81396 0.75825 0.38631 0.81683 0.81832 0.93380 0.20474 -0.13559 -0.13121 1.17454 0.81403 0.78666 0.25892 0.87758 0.86031 0.74259 0.12943 0.05442 0.17391 1.17432 0.81403 0.73836 0.67919 0.79399 0.86543 0.95768 0.10306 0.11882 0.17027 1.17441 0.81400 0.75540 0.53929 0.75594 0.91959 0.93303 0.24596 0.01611 0.18689 1.17440 0.81401 0.75476 0.53721 0.75882 0.93098 0.92044 0.24776 0.07950 0.14199 1.17442 0.81414 0.75581 0.53588 0.75164 0.92298 0.92942 0.24077 0.05079 0.04827 1.17442 0.81414 0.75592 0.53445 0.75225 0.91326 0.93840 0.24167 -0.01517 0.11515 1.17443 0.81417 0.75669 0.54097 0.74887 0.94288 0.90818 0.23650 0.13341 -0.02290 1.17446 0.81407 0.77746 0.29108 0.78411 0.92588 0.82394 -0.07037 -0.04414 0.17721 1.17432 0.81418 0.74820 0.51928 0.92472 0.90011 0.81270 0.05349 0.09229 0.27497 1.17435 0.81411 0.75148 0.55104 0.90249 0.93186 0.79042 0.02401 0.18805 0.23263 1.17438 0.81407 0.75142 0.53678 0.90075 0.93119 0.78276 -0.03062 0.13581 0.21597 1.17439 0.81412 0.75511 0.51278 0.93241 0.90132 0.77983 0.08394 0.01051 0.22200 1.17448 0.81403 0.74759 0.64539 0.75947 0.92505 0.85540 -0.03760 -0.00249 0.23420 0.50963 0.18601 0.51575 0.24608 0.51538 0.24128 0.51235 0.29785 0.51597 0.23534 0.51723 0.25185 0.51239 0.30286 0.51288 0.26088 0.51283 0.25711 0.50849 0.30645 0.50995 0.24245 0.50952 0.24678 0.51315 0.22603 0.51314 0.22204 0.51477 0.24943 0.51480 0.24889 0.51479 0.24823 0.51582 0.22837 0.50973 0.22412 0.51192 0.23693 0.51141 0.23208 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069761 -0.225134 -0.236094 -0.061707 -0.281850 -0.118640 -0.478982 -0.404768 -0.378765 -0.628933 0.360208 0.127623 -0.415139 -0.340621 -0.359862 -0.224121 -0.224501 -0.233200 0.346322 -0.314254 -0.360444 -0.212518 -0.186412 -0.115506 0.304367 0.238175 0.243335 0.189794 0.248691 0.230920 0.184750 0.226238 0.230053 0.185070 0.247606 0.243694 0.260824 0.264819 0.235800 0.236314 0.236981 0.255805 0.266149 0.251158 0.256517 0.00000 -1.76563449e+00 -2.14851443e+00 -4.19606110e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4878 -5.4610 -1.0665 7.1484 -163.2571 -148.7892 -141.4734 7.4209 -0.7878 1.3618 -12.0838 2.3840 9.6998 7.4209 -0.7878 1.3618 -350.9116 -55.1558 -11.0483 -10.6779 46.9464 8.1574 -69.1076 -0.6173 -7.7775 18.5256 -16194.5479 -2286.1091 -808.0882 304.7849 -131.2679 213.5078 -202.7431 -127.4382 -201.9052 -2858.6638 -2669.7104 -501.2079 -23.7154 -2.1930 23.4885 0 -1455.2040071 6.77E-9 5.249E-6 -8.9840399,1.7724722,7.2115677,5.5172632,-0.585746,1.0124358 C01 [X(C19H21Cl1N2O2)] -1.7656345 -2.1485144 -0.4196061 @ 0.000013068 -0.000002840 -0.000009312 0.000000182 -0.000010068 -0.000000749 0.000004948 0.000004066 -0.000012108 -0.000011956 -0.000004283 0.000005374 -0.000007815 -0.000005152 -0.000009139 0.000021164 -0.000004381 0.000009578 -0.000009929 -0.000002389 -0.000008483 0.000005126 0.000005927 0.000011518 0.000005155 0.000006806 -0.000000411 0.000002477 0.000000551 0.000001443 0.000000999 -0.000002268 0.000000066 0.000006929 0.000006951 0.000008516 -0.000005064 0.000000162 -0.000005008 0.000000488 0.000000776 0.000001847 -0.000004366 -0.000004218 -0.000000828 0.000000197 -0.000002118 0.000000623 -0.000002028 0.000003938 0.000004220 -0.000001462 -0.000001586 0.000002236 0.000001002 0.000000779 0.000002315 -0.000001153 0.000005467 -0.000007704 0.000001159 0.000000949 -0.000006959 0.000007494 -0.000004449 -0.000005677 0.000003527 0.000001285 -0.000007011 -0.000021487 0.000004434 -0.000007320 -0.000006331 -0.000000001 0.000001092 0.000000406 -0.000000438 0.000007908 -0.000002504 0.000001205 0.000005038 -0.000002478 0.000000507 -0.000001141 -0.000001107 -0.000001718 -0.000000182 -0.000001602 -0.000002329 0.000010068 0.000003827 -0.000003513 0.000002922 0.000001647 -0.000000487 0.000006117 0.000001811 0.000000806 0.000005404 0.000002636 0.000003376 0.000008032 -0.000001116 0.000003834 -0.000000469 -0.000000075 0.000003227 0.000001652 0.000002132 0.000000705 -0.000000092 -0.000002616 -0.000000370 -0.000000615 0.000001673 0.000000099 0.000000985 -0.000002461 -0.000000443 0.000000970 -0.000000763 0.000000168 0.000001546 -0.000001526 -0.000003797 -0.000000324 0.000000265 -0.000000864 -0.000004423 -0.000000916 0.000002227 -0.000004704 0.000000442 -0.000000531 -0.000006812 323.66849999999977 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000030813 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H21ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.66849999999977 0 1 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25905.inp" -scrdir="/scratch/" chk=000030813-Freq.chk nprocshared=8 mem=31GB #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 000030813 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000446 0.000071 0.071355 0.025483 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.193807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2051.8757104338 290 672 290 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.66849999999977 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.706839 0.000000 6.031021 2.689628 0.000000 12.933646 4.825793 7.087439 0.000000 9.354608 2.342464 3.694521 3.713902 0.000000 10.750471 2.802638 4.898862 2.343494 1.490236 0.000000 11.767026 4.037189 6.062213 2.410585 2.582952 1.564016 0.000000 11.575209 3.848518 5.837622 1.476335 2.563528 1.549918 2.450482 0.000000 13.095853 5.174212 7.338816 1.488340 3.750792 2.469345 1.556932 2.365336 0.000000 14.049384 6.124206 8.303616 1.467591 4.983933 3.730346 3.762455 2.493303 2.493416 0.000000 9.253588 3.656717 4.239024 4.375925 1.449451 2.550878 3.131300 3.241738 4.182501 5.465878 0.000000 8.328113 1.259811 2.419280 4.730241 1.406246 2.483949 3.687691 3.567030 4.921248 6.017803 2.492247 0.000000 6.893734 2.463697 1.455254 6.102929 2.479113 3.863400 4.926625 4.834189 6.215013 7.324718 2.806120 1.542367 0.000000 9.403782 4.541412 4.833056 4.709876 2.488951 3.386557 4.094606 3.460791 4.765447 5.493068 1.418060 3.406025 3.495497 0.000000 9.317227 4.464514 4.777119 5.251448 2.482529 3.447842 3.474132 4.367541 4.672778 6.384862 1.417746 3.323104 3.354149 2.450887 0.000000 9.615732 5.859696 5.792108 5.791598 3.780955 4.661189 5.089523 4.683318 5.671997 6.423468 2.452756 4.664242 4.461351 1.412881 2.826637 0.000000 9.530914 5.801157 5.745969 6.240687 3.777956 4.707098 4.607114 5.388529 5.595801 7.201232 2.454207 4.604987 4.352253 2.829043 1.413303 2.448032 0.000000 9.680197 6.394626 6.198104 6.476641 4.284990 5.205603 5.306454 5.521340 6.041059 7.219434 2.835576 5.156659 4.826718 2.451425 2.449985 1.414902 1.414389 0.000000 4.632428 4.090458 1.403109 8.398000 4.891446 6.199719 7.305265 7.099884 8.608952 9.582345 5.151943 3.733967 2.436548 5.588315 5.512228 6.303366 6.236266 6.603191 0.000000 4.116591 5.061877 2.502658 8.923888 5.284039 6.722346 7.697638 7.588754 9.009803 10.071588 5.149025 4.399574 2.879449 5.436774 5.293946 5.842172 5.709712 5.973615 1.418080 0.000000 4.110436 4.831862 2.376561 9.402735 6.066246 7.258748 8.420700 8.136451 9.707276 10.577809 6.485402 4.786443 3.706860 6.914675 6.885612 7.672944 7.646886 8.015690 1.418193 2.458760 0.000000 2.796475 6.410560 3.768540 10.326597 6.692525 8.136143 9.093858 8.975924 10.410539 11.451443 6.482253 5.806937 4.293541 6.670545 6.536489 6.907531 6.778195 6.962061 2.448687 1.415157 2.830460 0.000000 2.800702 6.225566 3.683217 10.737039 7.320848 8.579064 9.707858 9.437788 11.013714 11.892953 7.582852 6.100547 4.883581 7.917328 7.877021 8.508596 8.471092 8.773853 2.449013 2.838766 1.407274 2.457960 0.000000 1.827077 6.883550 4.204563 11.135206 7.569877 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2.734826 4.041294 3.799380 4.825928 4.728189 7.209923 7.504495 8.347067 8.852047 9.571326 9.777327 3.084582 3.147438 3.925977 0.000000 11.403604 3.713974 5.686409 2.140111 2.998518 2.218273 3.416362 1.104010 3.341525 2.834929 3.839735 3.643393 4.894289 3.898061 5.109797 5.188958 6.151445 6.186507 6.951297 7.565571 7.862445 8.924284 9.171646 9.627449 2.413812 4.105754 4.138526 1.807267 0.000000 13.949843 5.814617 8.126509 2.138152 4.659813 3.315288 2.233888 3.311592 1.104633 2.878909 5.181097 5.720068 7.071462 5.850000 5.542133 6.734409 6.470374 7.014114 9.427087 9.888915 10.472560 11.293302 11.801567 12.155953 3.632077 2.907590 2.414172 3.817919 4.165294 0.000000 13.412934 5.940759 7.864538 2.163637 4.175806 3.147198 2.206993 2.839990 1.119979 2.690813 4.230108 5.489021 6.622956 4.605798 4.606960 5.271952 5.274369 5.577659 9.054848 9.298862 10.239484 10.669717 11.492877 11.668611 3.938198 2.332857 3.018969 2.783765 3.877162 1.796081 0.000000 14.997351 6.849508 9.166341 2.113838 5.812262 4.451386 4.196199 3.430923 2.749390 1.104929 6.332831 6.834083 8.202117 6.472580 7.126802 7.365316 7.946871 8.055778 10.478149 11.000528 11.453145 12.394809 12.791868 13.205579 4.726764 4.904502 4.725090 3.801347 3.802411 2.698198 2.969260 0.000000 14.027168 6.167943 8.320986 2.116269 5.309455 4.134993 4.513613 2.753458 3.437141 1.104540 5.903274 6.175729 7.473943 5.810515 6.980097 6.814664 7.835710 7.763819 9.593997 10.164239 10.498098 11.521560 11.811029 12.261256 4.359015 5.251779 5.195635 3.107913 2.645402 3.832475 3.734215 1.785174 0.000000 14.166900 6.673905 8.622370 2.169589 5.203350 4.142842 4.093477 2.841525 2.828686 1.120780 5.389173 6.368595 7.532761 5.203096 6.260413 5.931148 6.877561 6.730753 9.825147 10.168680 10.904949 11.518830 12.167722 12.429440 4.755834 4.513307 4.959983 2.666824 3.306094 3.366257 2.564802 1.799410 1.801901 0.000000 6.847829 3.224138 2.118226 6.196539 2.708822 4.138518 5.257157 4.814338 6.395815 7.275407 2.628525 2.189763 1.108824 2.859046 3.354232 3.710951 4.104773 4.258447 2.737578 2.831043 4.057473 4.182800 5.090348 5.121238 4.447004 5.099762 5.740513 4.680395 4.836697 7.352975 6.659192 8.234901 7.381903 7.345070 0.000000 6.849196 3.134314 2.118251 6.522394 2.821409 4.218755 4.972362 5.361575 6.381906 7.803268 2.842158 2.185514 1.110106 3.738013 2.882062 4.480009 3.796793 4.508085 2.736967 2.830884 4.057017 4.183252 5.090536 5.121870 4.420998 4.707303 5.166714 5.397709 5.613860 7.194190 6.721493 8.624010 8.088793 7.962533 1.792798 0.000000 9.563158 4.444520 4.871595 4.477669 2.705092 3.407767 4.399435 3.113633 4.873000 5.116823 2.175342 3.475399 3.712369 1.095347 3.439979 2.184197 3.924263 3.447198 5.686996 5.698522 6.907418 6.927489 7.947347 7.938139 4.204013 4.254045 5.339295 2.387920 3.275815 5.970087 4.801747 6.171606 5.239629 4.865343 3.000301 4.238758 0.000000 9.427449 4.305957 4.783124 5.428531 2.692013 3.506349 3.309230 4.709079 4.697028 6.690977 2.173728 3.333267 3.483389 3.439496 1.095967 3.922553 2.185793 3.447143 5.566745 5.469770 6.868290 6.712675 7.889851 7.804510 4.133814 2.553959 3.544048 4.614543 5.475226 5.410209 4.788770 7.324053 7.333296 6.705426 3.810254 2.829814 4.337777 0.000000 9.942999 6.646795 6.477135 6.336871 4.661458 5.461541 5.963840 5.228071 6.363115 6.764644 3.443497 5.493154 5.245865 2.175136 3.922052 1.095424 3.441591 2.180595 6.898892 6.382941 8.218378 7.340522 8.979057 8.574008 6.417714 5.397938 6.937714 4.242208 5.614580 7.439194 5.887226 7.739648 7.060798 6.159294 4.360169 5.375589 2.513418 5.017955 0.000000 9.801047 6.554888 6.405635 7.050836 4.656371 5.529157 5.217972 6.318504 6.238680 8.033397 3.444815 5.403812 5.082034 3.924463 2.176020 3.442113 1.095425 2.180822 6.792485 6.169862 8.177914 7.127125 8.919159 8.439934 6.376365 4.196444 5.677237 5.805273 7.133687 7.006877 5.887315 8.698364 8.739599 7.708616 4.949477 4.343815 5.019666 2.515982 4.348962 0.000000 10.056977 7.471919 7.115140 7.419875 5.380373 6.273530 6.289134 6.519486 6.938065 8.062960 3.930961 6.226657 5.793439 3.443581 3.442736 2.180692 2.180431 1.095385 7.382661 6.598405 8.782714 7.434754 9.424430 8.809814 7.261793 5.379156 7.074241 5.660958 7.187715 7.882599 6.365321 8.875237 8.625366 7.475400 5.174779 5.418796 4.352972 4.353957 2.512753 2.513608 0.000000 4.961952 5.009707 2.804925 8.399411 4.746847 6.230046 7.096508 7.074609 8.387554 9.523756 4.361853 4.119076 2.592047 4.607041 4.398012 4.875143 4.678481 4.911714 2.198329 1.093624 3.459509 2.165512 3.932208 3.418651 6.509181 6.725351 7.432680 6.875602 7.175012 9.299687 8.573482 10.455316 9.698379 9.531357 2.348641 2.348903 5.009972 4.680204 5.453213 5.141746 5.514149 0.000000 4.984613 4.531179 2.550096 9.228012 6.137402 7.166896 8.377363 8.031696 9.618845 10.401359 6.783591 4.770857 4.001941 7.282271 7.290598 8.192034 8.199588 8.617521 2.166719 3.439406 1.093642 3.923849 2.184049 3.431645 6.752601 8.563357 8.374928 8.376398 7.669522 10.319518 10.251633 11.233155 10.259773 10.831082 4.488645 4.487555 7.179931 7.205801 8.760129 8.775016 9.459631 4.353210 0.000000 2.924993 7.233795 4.673623 10.869182 7.230438 8.708524 9.575872 9.515924 10.877161 11.960231 6.812472 6.502022 4.960511 6.900858 6.732278 6.914680 6.746433 6.840044 3.442471 2.180592 3.924302 1.093868 3.446977 2.173965 8.930115 9.170772 9.868536 9.281840 9.537019 11.786437 11.036104 12.915089 12.079800 11.936669 4.717495 4.718256 7.245844 6.975019 7.281317 6.999719 7.158586 2.491579 5.017716 0.000000 2.930746 6.943003 4.552328 11.551942 8.237767 9.431075 10.589002 10.276642 11.882048 12.700242 8.590320 6.961935 5.847083 8.932778 8.916214 9.563892 9.548359 9.859442 3.443186 3.932411 2.176294 3.446290 1.093671 2.180686 9.140682 10.619107 10.626163 10.469120 9.944258 12.637165 12.412688 13.583410 12.565391 13.026363 6.094518 6.094708 8.907309 8.891328 10.015606 9.992510 10.515158 5.025796 2.527648 4.346268 0.000000 C19H21ClN2O2 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 0 323.66849999999977 AuxInfo=1/0/N:10,18,16,17,14,15,22,23,20,21,7,9,8,13,24,11,6,19,12,1,4,5,2,3/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,18.3,19.3,23.1/rA:45ClO1ONNCCCCCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s4s6;s4s7;s4;s5;s2s5;s3s12;s11;s11;s14;s15;s16s17;s3;s19;s19;s20;s21;s1s22s23;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s13;s13;s14;s15;s16;s17;s18;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4503631 0.0832455 0.0744103 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= 91517 LenC2= 14748 LenP2D= 45592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 7.44D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 268 268 268 269 269 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1454.80715520892 -1454.68715315849 0.120002050434 -1455.01469088654 -0.327537728055 -1454.88076576923 0.133925117312 -1455.16584816269 -0.285082393464 -1455.20244994557 -0.036601782879 -1455.20332970206 -0.000879756491 -1455.20378567721 -0.000455975142 -1455.20383318979 -0.000047512587 -1455.20383851821 -0.000005328420 -1455.20408923384 -0.000250715627 -1455.20408946878 -0.000000234939 -1455.20408944070 0.000000028082 -1455.20408988326 -0.000000442565 -1455.20408996502 -0.000000081755 -1455.20408996886 -0.000000003844 -1455.20408996904 -0.000000000179 -1455.20408996914 -0.000000000096 -1455.20408996910 0.000000000040 -1455.20408997 19 1.448950004911e+03 -7.513459274944e+03 2.557429469631e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826530. IVT= 275480 IEndB= 275480 NGot= 4160749568 MDV= 3270243979 LenX= 3270243979 LenY= 3270159438 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= 42195 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902564447. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.81D-14 1.00D-09 XBig12= 4.73D+02 1.03D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.81D-14 1.00D-09 XBig12= 1.33D+02 2.76D+00. 135 vectors produced by pass 2 Test12= 1.81D-14 1.00D-09 XBig12= 6.15D-01 1.35D-01. 135 vectors produced by pass 3 Test12= 1.81D-14 1.00D-09 XBig12= 6.87D-04 4.05D-03. 93 vectors produced by pass 4 Test12= 1.81D-14 1.00D-09 XBig12= 1.57D-07 4.00D-05. 9 vectors produced by pass 5 Test12= 1.81D-14 1.00D-09 XBig12= 1.38D-11 3.97D-07. 3 vectors produced by pass 6 Test12= 1.81D-14 1.00D-09 XBig12= 3.16D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 645 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.311 -8.550 241.164 -1.189 1.236 161.351 424.287 -14.788 493.560 -5.278 6.952 303.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3789.900S Mon May 1 15:12:33 2017 -100.69745 -18.79916 -18.73973 -14.04306 -13.99054 -10.00884 -9.97378 -9.97152 -9.96916 -9.96153 -9.94102 -9.93343 -9.93324 -9.93307 -9.93295 -9.93271 -9.92314 -9.92162 -9.92128 -9.92123 -9.91993 -9.91400 -9.91288 -9.90081 -9.17647 -7.00221 -6.98844 -6.98825 -0.98371 -0.95264 -0.87501 -0.84852 -0.80596 -0.79449 -0.75832 -0.72011 -0.70278 -0.70013 -0.69309 -0.68651 -0.66087 -0.64384 -0.61217 -0.58381 -0.57521 -0.57094 -0.55055 -0.53194 -0.52142 -0.51834 -0.49463 -0.47510 -0.46406 -0.45023 -0.44523 -0.44008 -0.43456 -0.42991 -0.42211 -0.41577 -0.40414 -0.40086 -0.39619 -0.39020 -0.38806 -0.38047 -0.36409 -0.35989 -0.35565 -0.35090 -0.34784 -0.34377 -0.33918 -0.32981 -0.32836 -0.32359 -0.32202 -0.31732 -0.31027 -0.30420 -0.28998 -0.28809 -0.26434 -0.26142 -0.25413 -0.25307 -0.23938 -0.21627 -0.20857 -0.19573 -0.16430 -0.06996 -0.06589 -0.05085 -0.03537 -0.02889 -0.01060 0.04319 0.05824 0.06013 0.06431 0.08548 0.09146 0.09318 0.09659 0.09782 0.10190 0.10474 0.11090 0.11669 0.11961 0.12678 0.13407 0.14037 0.14410 0.14571 0.14917 0.15262 0.15504 0.15826 0.16166 0.16257 0.16887 0.17780 0.18258 0.19314 0.19749 0.19916 0.20971 0.21219 0.22114 0.22452 0.22671 0.23092 0.24216 0.24392 0.24583 0.25492 0.25674 0.26542 0.26825 0.27527 0.27927 0.28073 0.29526 0.29759 0.30223 0.31198 0.31725 0.32311 0.32652 0.32797 0.33233 0.33786 0.33877 0.34542 0.34676 0.35347 0.35643 0.36045 0.36884 0.37887 0.38048 0.38240 0.38562 0.39323 0.39932 0.40119 0.40306 0.40389 0.41359 0.41626 0.42106 0.42363 0.42577 0.43401 0.44363 0.44683 0.45217 0.46265 0.47268 0.47601 0.48251 0.49045 0.49895 0.50782 0.50853 0.52965 0.53340 0.55366 0.56393 0.58976 0.59348 0.60069 0.60770 0.61571 0.62646 0.62783 0.63521 0.63909 0.65254 0.67950 0.68487 0.69061 0.69418 0.70994 0.73802 0.75269 0.76012 0.78343 0.79779 0.82129 0.83215 0.84472 0.85640 0.86955 0.87997 0.88116 0.89699 0.90872 0.91188 0.92063 0.92396 0.93959 0.94473 0.95967 0.97303 0.99647 1.00028 1.00550 1.01398 1.02542 1.04212 1.04447 1.06129 1.06442 1.07262 1.08173 1.11985 1.12739 1.13838 1.15135 1.15508 1.17475 1.18697 1.20577 1.21140 1.23770 1.24759 1.25096 1.25894 1.30865 1.32799 1.34851 1.35649 1.45667 1.48472 1.50343 1.54076 1.60247 1.67696 1.80934 5.88018 5.91105 5.91504 8.80815 22.25691 22.30762 22.45200 22.49230 22.50034 22.52102 22.53588 22.56027 22.57293 22.58802 22.59613 22.61190 22.61909 22.64282 22.65703 22.67878 22.68815 22.75230 22.76257 31.52839 31.55697 41.54857 41.56267 217.70932 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 Cl O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069746 -0.225115 -0.236067 -0.061715 -0.281823 -0.118796 -0.478909 -0.404906 -0.378702 -0.628908 0.360413 0.127593 -0.415095 -0.340610 -0.359983 -0.224135 -0.224478 -0.233204 0.346214 -0.314182 -0.360512 -0.212515 -0.186402 -0.115505 0.304392 0.238154 0.243321 0.189858 0.248740 0.230919 0.184745 0.226220 0.230056 0.185056 0.247584 0.243686 0.260823 0.264797 0.235809 0.236303 0.236969 0.255789 0.266168 0.251179 0.256521 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 Cl O O N N C C C C C C C C C C C C C C C C C C C -0.069746 -0.225115 -0.236067 -0.061715 -0.281823 0.185596 0.002565 0.033693 0.036962 0.012423 0.360413 0.127593 0.076176 -0.079787 -0.095185 0.011674 0.011825 0.003765 0.346214 -0.058393 -0.094344 0.038664 0.070119 -0.115505 0.00000 1.73241722e+00 2.20828888e+00 1.77936041e-01 2.94310738e+02 -8.55025492e+00 2.41164405e+02 -1.18881146e+00 1.23552877e+00 1.61351139e+02 -1.1876 0.0011 0.0015 0.0019 4.8633 11.0755 14.8255 21.9274 27.4100 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4466 21.8422 26.9037 34.4967 45.1051 50.6074 61.6374 84.9926 93.6528 127.4910 130.4306 144.3755 153.8611 176.4254 228.3235 240.6094 241.1341 261.8142 297.7777 305.0157 315.8392 353.7225 357.9565 389.1577 414.1245 416.5743 455.3155 473.9912 486.0611 499.5050 522.4196 579.4792 580.7720 597.0556 619.2183 624.3262 646.8275 676.3812 697.8033 709.5161 754.4150 774.5774 801.4893 814.1718 820.4985 826.3312 851.1640 857.7632 878.8732 926.2250 932.3859 946.8637 956.1406 972.8191 981.4185 983.1987 989.8803 990.7594 995.1065 999.8626 1011.7926 1023.7970 1042.3445 1071.0503 1071.8301 1075.3389 1085.3748 1094.4342 1109.1308 1114.3306 1161.2291 1173.3324 1174.7516 1176.7568 1178.9663 1199.7913 1215.3781 1222.6215 1223.2992 1243.1768 1252.1947 1259.3616 1285.2108 1290.3538 1305.8562 1318.1643 1335.6968 1346.7519 1357.5720 1371.1009 1376.5633 1384.1328 1405.8558 1432.8521 1434.3576 1450.1962 1465.8997 1472.7673 1476.6249 1478.3096 1480.3397 1481.4427 1496.4433 1583.2207 1586.4082 1599.7131 1605.6657 1624.5620 2837.5697 2843.7632 2860.1999 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