Gaussian 09 GINC-KIMIK2068 CBGUSER 000233082 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 405.18989999999974 0 1 AuxInfo=1/0/N:13,19,20,21,22,14,15,17,18,24,26,23,16,9,10,27,25,11,12,8,2,1,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:42ClClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4s9;s4s10;s7;s9;s10;s3;s11;s12;s14;s15;s17s19;s18s20;s16;s16;s1s23;s24;s2s25s26;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-330.inp" -scrdir="/scratch/" chk=000233082.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000233082 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 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 25 27 5 6 7 16 11 12 8 13 9 10 28 11 14 12 15 17 18 29 30 31 19 32 20 33 23 24 21 34 22 35 21 36 22 37 38 39 25 40 26 41 27 27 42 1.7115 1.7135 1.4516 1.4448 1.7298 1.7423 1.3971 1.3883 1.493 1.4854 1.5146 1.5133 1.1312 1.4012 1.4044 1.4019 1.4049 1.4042 1.4057 1.1054 1.1096 1.1031 1.3944 1.0931 1.3946 1.0918 1.3959 1.3983 1.3921 1.0877 1.3919 1.0878 1.4036 1.0881 1.4035 1.0885 1.0902 1.0906 1.3989 1.096 1.3988 1.0995 1.4019 1.3969 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 11 3 3 8 7 7 7 9 9 10 8 8 11 8 8 12 4 4 9 4 4 10 7 7 7 29 29 30 9 9 19 10 10 20 3 3 23 11 11 21 12 12 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 1 1 23 24 24 27 2 2 25 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 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 25 25 25 26 26 26 27 27 27 6 7 16 7 16 16 12 8 13 13 9 10 28 10 28 28 11 14 14 12 15 15 9 17 17 10 18 18 29 30 31 30 31 31 19 32 32 20 33 33 23 24 24 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 25 40 40 26 41 41 23 27 27 27 42 42 25 26 26 119.6051 105.1161 108.7946 111.2546 107.9295 102.8622 117.5827 120.4858 115.1523 113.8409 113.937 108.672 107.1918 111.6191 107.6413 107.4904 121.5658 121.3397 117.0939 121.6744 120.7132 117.5975 123.6182 113.1108 123.2561 123.7347 113.5598 122.7053 113.4076 110.414 109.505 107.6211 108.4974 107.1835 120.9495 119.2964 119.7496 120.7255 119.1124 120.1582 119.8681 119.2476 120.8818 117.98 119.9242 122.092 118.1943 119.7374 122.0667 120.3668 119.9588 119.6714 120.3317 119.9599 119.7084 120.3479 119.7961 119.856 120.44 119.7822 119.7777 118.9804 121.1227 119.8964 120.1981 120.1081 119.6937 119.7474 120.049 120.2035 119.0472 120.5313 120.421 119.7049 119.6137 120.6814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 16 16 5 5 6 6 7 7 12 12 11 11 3 3 3 13 13 13 3 3 3 8 8 8 7 7 10 10 28 28 7 7 9 9 28 28 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 4 4 9 9 4 4 10 10 9 9 32 32 10 10 33 33 3 3 24 24 3 3 23 23 11 11 34 34 12 12 35 35 14 14 36 36 15 15 37 37 16 16 40 40 16 16 41 41 1 1 23 23 24 24 42 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 7 7 7 16 16 16 16 16 16 11 11 12 12 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 13 8 13 8 13 23 24 23 24 23 24 9 17 10 18 9 10 28 9 10 28 29 30 31 29 30 31 11 14 11 14 11 14 12 15 12 15 12 15 4 17 4 17 19 32 19 32 4 18 4 18 20 33 20 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 25 40 25 40 26 41 26 41 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 39 1 27 1 27 27 42 27 42 2 26 2 26 2 25 2 25 162.7319 20.1143 31.8772 -110.7405 -83.4402 133.9422 42.8815 -136.5488 174.0743 -5.356 -68.2348 112.335 2.2734 -176.3609 -3.3634 176.4329 -57.984 67.1517 -176.9588 85.0865 -149.7778 -33.8883 87.6256 -33.2441 -151.0354 -57.4841 -178.3538 63.8549 119.061 -61.2362 -4.4922 175.2107 -122.2202 57.4827 -122.9976 58.4416 3.4872 -175.0736 121.3059 -57.2549 1.8549 -179.6472 -177.86 0.6379 179.8256 0.5984 -0.4588 -179.6861 0.2934 -179.4846 178.8973 -0.8808 179.4486 -1.2676 0.8307 -179.8856 178.5061 -2.1881 -0.1339 179.1719 -179.3785 0.1689 0.4201 179.9675 -0.2058 -179.572 179.018 -0.3482 -0.3454 179.6666 -179.6217 0.3903 179.6117 -0.6626 -0.9676 178.7582 -179.9738 -0.0944 0.6019 -179.5188 -0.5606 179.4185 -179.8504 0.1287 0.1052 179.9357 -179.431 0.3995 0.7344 -179.2447 -179.8975 0.1234 -0.1388 -179.9693 179.8493 0.0188 -179.3405 0.5475 0.9303 -179.1817 0.1928 179.9363 -179.6871 0.0565 0.2241 -179.8737 -179.6636 0.2387 179.2935 -0.6089 -0.4503 179.6473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 252 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 42 42 42 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= 20910 NPrTT= 104805 LenC2= 17949 LenP2D= 55409. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 4.90D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00502 0.00771 0.00988 0.01194 0.01375 0.01615 0.01707 0.01764 0.01887 0.01971 0.02040 0.02061 0.02076 0.02078 0.02080 0.02087 0.02089 0.02093 0.02099 0.02100 0.02111 0.02113 0.02115 0.02118 0.02120 0.02123 0.02140 0.02145 0.02162 0.02179 0.02329 0.02463 0.04730 0.06697 0.06952 0.07264 0.07728 0.08949 0.10677 0.12415 0.13174 0.15126 0.15968 0.15971 0.15987 0.15996 0.15998 0.15999 0.16001 0.16003 0.16010 0.16015 0.16020 0.16118 0.16199 0.17616 0.20114 0.20362 0.21779 0.22002 0.22018 0.22354 0.22610 0.22724 0.23087 0.23941 0.24477 0.24563 0.24604 0.24895 0.25002 0.25104 0.25423 0.25970 0.27177 0.29202 0.30660 0.31146 0.32684 0.32782 0.33129 0.33395 0.33738 0.34129 0.34263 0.34423 0.34605 0.34688 0.34751 0.34802 0.34993 0.35049 0.35060 0.35079 0.36168 0.36968 0.39089 0.41371 0.41520 0.41935 0.42046 0.42197 0.43943 0.44655 0.44758 0.45210 0.45510 0.45614 0.45860 0.45903 0.45980 0.46133 0.46306 0.46404 0.46629 0.47206 0.48473 0.58755 0.96855 RFO step: Lambda=-3.14051463D-08. 1 2 0.00100252 0.00000049 0.00000027 0.00000005 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 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 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 3.41583 3.41438 3.08399 3.08152 3.66510 3.57058 2.66311 2.65368 2.88749 2.81335 2.88407 2.87391 2.10113 2.67976 2.68147 2.67660 2.67772 2.66335 2.67089 2.09122 2.08056 2.09086 2.66460 2.07071 2.66162 2.07143 2.64987 2.64835 2.66045 2.06691 2.65980 2.06738 2.67656 2.06857 2.68099 2.06850 2.06934 2.07006 2.66320 2.06595 2.66615 2.06713 2.67414 2.66559 2.06613 2.10769 1.82515 1.86764 1.99794 1.85771 1.77656 2.06303 1.99843 1.89068 2.02475 2.05090 1.91493 1.74261 1.94663 1.89709 1.89642 2.10905 2.12739 2.04669 2.11386 2.10984 2.05948 2.13916 2.01269 2.13031 2.14304 2.01828 2.12179 2.00522 1.89575 1.86002 1.89082 1.90938 1.90055 2.12021 2.08026 2.08260 2.11694 2.06635 2.09966 2.06202 2.05767 2.16129 2.08293 2.07342 2.12674 2.08303 2.07227 2.12777 2.08875 2.09508 2.09934 2.08706 2.09718 2.09894 2.09440 2.08935 2.09918 2.09792 2.08856 2.09666 2.05269 2.12263 2.10784 2.05522 2.10295 2.12501 2.06913 2.11703 2.09701 2.09537 2.10271 2.08510 2.11128 2.06739 2.10451 2.69442 0.40461 0.34966 -1.94015 -1.64647 2.34690 0.76054 -2.31238 3.03618 -0.03675 -1.14936 2.06090 0.13803 -2.95588 -0.18556 2.94276 -1.18614 1.06138 3.05145 1.03681 -2.99885 -1.00878 1.25852 -0.86178 -2.90691 -1.01690 -3.13720 1.10086 1.92544 -1.22724 -0.30700 2.82351 -2.39746 0.73305 -2.04037 1.10569 0.26312 -2.87400 2.35398 -0.78314 0.12224 -3.07020 -3.00876 0.08198 3.08215 -0.07517 -0.07015 3.05572 -0.02983 3.12581 3.10742 -0.02012 -3.13376 -0.01515 0.01216 3.13078 3.05899 -0.06860 -0.03519 3.12040 -3.11458 0.01113 0.01391 3.13963 0.01245 -3.13315 -3.11340 0.02418 0.00178 3.14012 -3.11640 0.02194 -3.09547 0.03797 -0.02694 3.10649 3.08811 -0.05047 0.01942 -3.11916 -0.02597 3.13984 3.10118 -0.01620 0.00067 3.13187 -3.12452 0.00668 0.03706 -3.12889 -3.10051 0.01672 -0.00836 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-0.00087 -0.00002 0.00002 0.00007 0.00032 0.00003 -0.00009 -0.00009 -0.00005 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00015 -0.00012 0.00007 0.00031 -0.00005 -0.00006 -0.00001 0.00001 0.00026 -0.00008 -0.00020 -0.00011 -0.00003 0.00006 0.00015 0.00017 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00006 0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00049 0.00036 0.00055 0.00042 0.00051 0.00038 0.00111 0.00129 0.00095 0.00112 0.00124 0.00142 0.00002 0.00001 -0.00004 -0.00005 0.00000 -0.00020 -0.00007 0.00031 0.00011 0.00024 0.00014 0.00022 0.00017 -0.00004 0.00004 -0.00001 -0.00034 -0.00024 -0.00005 0.00004 -0.00039 -0.00030 0.00035 0.00036 0.00004 0.00005 0.00036 0.00037 0.00002 0.00003 -0.00007 -0.00006 -0.00006 -0.00007 0.00003 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00017 0.00036 -0.00001 0.00017 -0.00013 -0.00021 0.00005 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00005 -0.00003 -0.00005 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00001 -0.00014 -0.00018 -0.00008 -0.00005 0.00000 0.00003 -0.00007 -0.00008 -0.00004 -0.00004 0.00008 0.00008 0.00004 0.00005 3.41594 3.41448 3.08401 3.08154 3.66423 3.57056 2.66313 2.65375 2.88782 2.81339 2.88398 2.87383 2.10107 2.67976 2.68148 2.67660 2.67773 2.66335 2.67087 2.09122 2.08056 2.09085 2.66459 2.07070 2.66162 2.07143 2.64988 2.64835 2.66045 2.06691 2.65981 2.06737 2.67656 2.06857 2.68098 2.06850 2.06934 2.07006 2.66318 2.06594 2.66617 2.06714 2.67411 2.66558 2.06612 2.10755 1.82504 1.86772 1.99824 1.85766 1.77650 2.06302 1.99843 1.89094 2.02466 2.05071 1.91482 1.74257 1.94669 1.89724 1.89659 2.10903 2.12743 2.04668 2.11385 2.10988 2.05944 2.13916 2.01269 2.13031 2.14301 2.01828 2.12182 2.00519 1.89572 1.85999 1.89079 1.90943 1.90061 2.12022 2.08027 2.08259 2.11695 2.06636 2.09964 2.06204 2.05764 2.16128 2.08294 2.07342 2.12674 2.08301 2.07230 2.12776 2.08876 2.09508 2.09934 2.08706 2.09718 2.09894 2.09439 2.08935 2.09919 2.09791 2.08855 2.09668 2.05266 2.12264 2.10785 2.05524 2.10293 2.12501 2.06910 2.11703 2.09704 2.09534 2.10272 2.08512 2.11129 2.06737 2.10452 2.69491 0.40498 0.35020 -1.93973 -1.64597 2.34728 0.76166 -2.31110 3.03713 -0.03562 -1.14812 2.06232 0.13806 -2.95588 -0.18559 2.94271 -1.18614 1.06119 3.05138 1.03712 -2.99874 -1.00854 1.25866 -0.86157 -2.90674 -1.01694 -3.13716 1.10085 1.92510 -1.22748 -0.30706 2.82355 -2.39785 0.73275 -2.04002 1.10605 0.26316 -2.87395 2.35435 -0.78277 0.12226 -3.07017 -3.00884 0.08192 3.08209 -0.07523 -0.07012 3.05575 -0.02981 3.12584 3.10742 -0.02010 -3.13378 -0.01514 0.01215 3.13080 3.05904 -0.06856 -0.03516 3.12043 -3.11459 0.01112 0.01389 3.13960 0.01247 -3.13313 -3.11338 0.02421 0.00179 3.14011 -3.11642 0.02190 -3.09530 0.03833 -0.02696 3.10667 3.08798 -0.05068 0.01947 -3.11919 -0.02595 3.13984 3.10121 -0.01619 0.00069 3.13188 -3.12450 0.00670 0.03701 -3.12892 -3.10056 0.01670 -0.00838 -3.13952 3.13649 0.00534 -3.13108 0.01505 0.01841 -3.11864 -0.00002 3.13832 3.13859 -0.00624 0.00457 -3.13397 3.14150 0.00296 3.13386 -0.01071 -0.00452 3.13409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000008 0.005744 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.899332e-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 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 25 27 5 6 7 16 11 12 8 13 9 10 28 11 14 12 15 17 18 29 30 31 19 32 20 33 23 24 21 34 22 35 21 36 22 37 38 39 25 40 26 41 27 27 42 1.8076 1.8068 1.632 1.6307 1.9395 1.8895 1.4093 1.4043 1.528 1.4888 1.5262 1.5208 1.1119 1.4181 1.419 1.4164 1.417 1.4094 1.4134 1.1066 1.101 1.1064 1.41 1.0958 1.4085 1.0962 1.4022 1.4014 1.4079 1.0938 1.4075 1.094 1.4164 1.0946 1.4187 1.0946 1.095 1.0954 1.4093 1.0933 1.4109 1.0939 1.4151 1.4106 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 7 11 3 3 8 7 7 7 9 9 10 8 8 11 8 8 12 4 4 9 4 4 10 7 7 7 29 29 30 9 9 19 10 10 20 3 3 23 11 11 21 12 12 22 14 14 21 15 15 22 17 17 19 18 18 20 16 16 25 16 16 26 1 1 23 24 24 27 2 2 25 3 3 3 3 3 3 4 7 7 7 8 8 8 8 8 8 9 9 9 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 25 25 25 26 26 26 27 27 27 6 7 16 7 16 16 12 8 13 13 9 10 28 10 28 28 11 14 14 12 15 15 9 17 17 10 18 18 29 30 31 30 31 31 19 32 32 20 33 33 23 24 24 21 34 34 22 35 35 21 36 36 22 37 37 19 38 38 20 39 39 25 40 40 26 41 41 23 27 27 27 42 42 25 26 26 120.762 104.5736 107.008 114.4732 106.4387 101.7893 118.2031 114.5016 108.328 116.0094 117.5082 109.7176 99.844 111.5337 108.6955 108.657 120.8396 121.8907 117.2668 121.1153 120.885 117.9992 122.565 115.3189 122.0576 122.7872 115.6389 121.5695 114.8908 108.6183 106.5712 108.3358 109.3992 108.8933 121.4793 119.1902 119.3244 121.2918 118.3931 120.3019 118.1451 117.8955 123.8326 119.3432 118.7984 121.8533 119.3486 118.7325 121.9124 119.6768 120.0395 120.2833 119.5797 120.1595 120.2605 120.0003 119.7108 120.2742 120.2018 119.6655 120.13 117.6104 121.6178 120.7702 117.7555 120.4901 121.7542 118.5525 121.2972 120.1498 120.0559 120.4767 119.4672 120.9674 118.4528 120.5796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 16 16 5 5 6 6 7 7 12 12 11 11 3 3 3 13 13 13 3 3 3 8 8 8 7 7 10 10 28 28 7 7 9 9 28 28 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 4 4 9 9 4 4 10 10 9 9 32 32 10 10 33 33 3 3 24 24 3 3 23 23 11 11 34 34 12 12 35 35 14 14 36 36 15 15 37 37 16 16 40 40 16 16 41 41 1 1 23 23 24 24 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 7 7 7 16 16 16 16 16 16 11 11 12 12 8 8 8 8 8 8 13 13 13 13 13 13 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 13 8 13 8 13 23 24 23 24 23 24 9 17 10 18 9 10 28 9 10 28 29 30 31 29 30 31 11 14 11 14 11 14 12 15 12 15 12 15 4 17 4 17 19 32 19 32 4 18 4 18 20 33 20 33 21 34 21 34 22 35 22 35 21 36 21 36 22 37 22 37 25 40 25 40 26 41 26 41 19 38 19 38 20 39 20 39 17 38 17 38 18 39 18 39 1 27 1 27 27 42 27 42 2 26 2 26 2 25 2 154.3791 23.1826 20.0338 -111.1627 -94.336 134.4675 43.5759 -132.4898 173.9602 -2.1055 -65.8535 118.0808 7.9087 -169.3597 -10.6316 168.6076 -67.9608 60.8129 174.8354 59.4049 -171.8214 -57.799 72.1079 -49.3764 -166.5536 -58.2641 -179.7484 63.0745 110.3194 -70.3155 -17.59 161.7752 -137.3646 42.0005 -116.9048 63.3514 15.0759 -164.668 134.8732 -44.8706 7.0041 -175.9096 -172.3895 4.6969 176.5942 -4.3067 -4.019 175.08 -1.709 179.096 178.042 -1.153 -179.5514 -0.8681 0.697 179.3803 175.2673 -3.9304 -2.0164 178.7859 -178.4521 0.6379 0.7972 179.8873 0.7131 -179.5165 -178.3848 1.3856 0.1021 179.9154 -178.5563 1.257 -177.3574 2.1753 -1.5438 177.9889 176.9357 -2.8916 1.1124 -178.7148 -1.4879 179.8995 177.6843 -0.9282 0.0382 179.4428 -179.0218 0.3827 2.1234 -179.2719 -177.6464 0.9583 -0.4792 -179.881 179.7078 0.306 -179.4003 0.862 1.0628 -178.6748 0.0034 179.8156 179.8283 -0.3595 0.2664 -179.5585 179.9967 0.1718 179.5524 -0.6183 -0.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 405.18989999999974 AuxInfo=1/0/N:13,19,20,21,22,14,15,17,18,24,26,23,16,9,10,27,25,11,12,8,2,1,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:42ClClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4s9;s4s10;s7;s9;s10;s3;s11;s12;s14;s15;s17s19;s18s20;s16;s16;s1s23;s24;s2s25s26;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.108044 0.000000 5.408349 6.236095 0.000000 7.758105 7.187656 4.263939 0.000000 5.518065 6.853065 1.451606 5.685902 0.000000 6.542989 6.812227 1.444783 3.588078 2.503343 0.000000 5.697349 6.831201 1.729792 4.052199 2.531590 2.625175 0.000000 6.502572 7.189734 2.800314 2.970541 3.908391 3.097132 1.493024 0.000000 7.782847 8.163847 3.295660 2.466329 4.414711 2.923016 2.521550 1.514622 0.000000 5.869658 6.081357 3.281670 2.460596 4.582418 3.543035 2.442547 1.513337 2.504650 0.000000 8.262667 8.111925 3.955357 1.397080 5.238332 3.177619 3.607600 2.545448 1.401182 2.815584 0.000000 6.602191 6.144304 3.960155 1.388346 5.388753 3.746471 3.563858 2.546264 2.816820 1.401884 2.382341 0.000000 6.414625 8.015463 2.717143 5.302484 2.781893 3.636740 1.485427 2.495688 3.282269 3.730076 4.598664 4.918163 0.000000 8.761608 9.391410 3.896541 3.707346 4.668798 3.488706 3.138944 2.545425 1.404419 3.825740 2.393369 4.216136 3.306617 0.000000 4.903274 5.329859 3.869242 3.705544 4.978800 4.501166 3.001531 2.536856 3.822095 1.404888 4.216458 2.400781 4.144502 5.050344 0.000000 3.984965 4.493887 1.742290 4.452331 2.602380 2.583179 2.714690 3.508181 4.323147 3.212932 4.683441 3.756813 3.926786 5.274220 3.306787 0.000000 9.554047 9.245536 4.966564 2.337429 6.135638 3.912140 4.809805 3.854948 2.468387 4.214185 1.404181 3.614967 5.637057 2.811915 5.610414 5.827491 0.000000 6.545081 5.523797 4.970120 2.337439 6.380392 4.797256 4.740062 3.852630 4.217744 2.463899 3.622644 1.405699 6.136114 5.612175 2.812982 4.313397 4.668497 0.000000 9.980744 10.388618 4.900500 4.152705 5.634118 4.153014 4.441689 3.829064 2.435373 4.934367 2.760206 5.013507 4.606624 1.394409 6.250724 6.302243 2.425367 6.341041 0.000000 4.792666 4.582812 4.877572 4.151707 6.016934 5.395515 4.305539 3.821467 4.932643 2.433263 5.016910 2.767267 5.508058 6.251074 1.394618 3.903326 6.340567 2.426252 7.351804 0.000000 10.334204 10.319831 5.357522 3.620792 6.292465 4.332046 5.131932 4.340833 2.826261 5.089589 2.396610 4.773152 5.621974 2.427626 6.484471 6.536996 1.392068 5.946731 1.403610 7.389707 0.000000 5.687178 4.695882 5.350398 3.619668 6.642581 5.519365 5.023812 4.334475 5.089546 2.821197 4.778367 2.400473 6.366948 6.484276 2.427281 4.364513 5.945958 1.391915 7.388758 1.403496 7.158939 0.000000 2.694809 4.000695 2.721447 5.587418 3.058678 3.869355 3.280510 4.232762 5.333786 3.888774 5.856472 4.665480 4.210596 6.243662 3.474784 1.395856 7.084410 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2.469800 3.668921 1.413373 6.177596 5.635363 2.822060 4.415633 4.740628 0.000000 10.472316 11.286907 5.342627 4.210391 6.016241 4.886085 4.611701 3.873903 2.468061 4.970883 2.806880 5.065792 4.457873 1.410046 6.269629 6.964132 2.445857 6.395194 0.000000 5.786368 5.309963 4.883221 4.215821 6.330137 5.149556 4.401426 3.856673 4.966314 2.462695 5.078781 2.813920 5.805988 6.259600 1.408471 4.007974 6.411120 2.450073 7.387118 0.000000 10.896915 11.320179 5.587643 3.680421 6.429414 4.722644 5.232288 4.377450 2.852389 5.135139 2.431683 4.831615 5.378845 2.443756 6.523907 7.119939 1.407851 6.019206 1.416373 7.452000 0.000000 6.715412 5.648527 5.223444 3.682649 6.787249 5.049516 5.083649 4.365654 5.127168 2.844872 4.838598 2.434898 6.546917 6.504143 2.443221 4.432985 6.024081 1.407507 7.437067 1.418717 7.231224 0.000000 2.772838 4.120671 2.834779 5.913268 3.215416 4.110416 3.449445 4.516606 5.723693 4.283760 6.239197 5.048180 4.339171 6.699080 3.938383 1.402250 7.484024 5.452229 7.879106 4.438491 8.214967 5.175691 0.000000 4.644608 4.094271 2.830535 4.431687 3.964398 3.024604 4.000560 4.432640 5.262560 3.670381 5.191765 3.695920 5.287679 6.517861 3.691539 1.401447 6.324698 3.746031 7.465040 3.747181 7.369938 3.767056 2.473592 0.000000 1.807578 2.810390 4.144259 6.772466 4.552644 5.222649 4.729955 5.624110 6.891196 5.105023 7.302362 5.760201 5.683815 7.956006 4.456256 2.405037 8.578137 5.843932 9.149803 4.556963 9.417508 5.282020 1.409303 2.837133 0.000000 4.128794 2.771786 4.143631 5.543240 5.104953 4.427995 5.147626 5.564116 6.522141 4.614780 6.443352 4.639009 6.435502 7.810524 4.250885 2.407531 7.600835 4.318959 8.803304 3.902937 8.700573 3.934336 2.840546 1.410866 2.454212 0.000000 2.815557 1.806814 4.658268 6.611413 5.342090 5.347599 5.441862 6.070609 7.232886 5.243244 7.386994 5.582642 6.597402 8.442917 4.593485 2.770062 8.626143 5.347654 9.557474 4.302227 9.629430 4.715126 2.447846 2.444122 1.415095 1.410569 0.000000 7.120250 8.205717 3.811620 3.849383 4.846042 4.371983 2.037632 1.111868 2.157161 2.151972 3.359783 3.344648 2.655086 2.757435 2.748251 4.567230 4.567496 4.541947 4.134997 4.110313 4.874542 4.841127 5.019583 5.290188 6.068902 6.300014 6.634093 0.000000 7.568598 9.176499 3.136550 5.071670 3.142778 3.872994 2.197242 2.886473 2.936912 4.311335 4.112985 5.160147 1.106627 2.645805 5.161005 4.768132 4.821603 6.507948 3.641441 6.504599 4.617137 7.080903 5.197730 5.838596 6.579929 7.096604 7.408738 3.091261 0.000000 6.070234 8.091427 2.824906 5.923753 2.346070 4.178903 2.115466 3.484493 4.174402 4.604942 5.301234 5.655759 1.100986 4.273387 5.036846 3.998286 6.237719 6.826106 5.387203 6.315995 6.264555 7.105488 3.988507 5.308830 5.338355 6.380500 6.389615 3.637834 1.789794 0.000000 6.830331 8.744342 3.760388 5.646864 3.915132 4.866200 2.092894 2.795363 3.533180 4.107498 4.897993 5.316606 1.106435 3.444008 4.516202 4.832082 5.878164 6.553002 4.723179 5.911045 5.799897 6.798485 4.886279 6.006662 6.128870 7.052620 7.100212 2.424005 1.806154 1.795904 0.000000 9.070025 10.355059 4.648434 4.636502 5.202100 4.877306 3.278602 2.781705 2.175053 4.213125 3.417985 4.908792 2.824263 1.095772 5.219171 6.131024 3.913892 6.297973 2.168495 6.537749 3.433532 6.995452 6.724792 6.933122 7.999858 8.179767 8.645974 2.594985 2.273968 3.849698 2.732354 0.000000 5.227586 6.026574 4.126850 4.632281 5.289475 4.941391 2.960043 2.740225 4.201260 2.164855 4.913517 3.417918 4.106789 5.216575 1.096153 3.683232 6.311681 3.918046 6.549681 2.177914 7.016039 3.440657 3.758812 4.198192 4.296337 4.691505 4.727975 2.597135 4.967306 4.609465 3.979231 5.161193 0.000000 10.685403 10.467448 5.585869 2.559595 6.748482 4.287606 5.685569 4.720218 3.449190 4.831643 2.160526 3.953256 6.332422 3.911960 6.192170 6.733271 1.093761 4.772035 3.449449 6.755031 2.191726 6.144171 8.018615 6.558058 9.024430 7.770761 8.912788 5.483447 5.817364 7.151193 6.894080 5.006824 6.971841 0.000000 8.301189 7.072784 5.428443 2.565338 7.038699 4.590721 5.634487 4.721524 4.829616 3.446548 3.959334 2.163585 7.021969 6.173270 3.915596 5.158912 4.768228 1.094009 6.733123 3.454005 6.132820 2.192238 6.291970 4.306569 6.644573 4.831466 6.001458 5.457229 7.239479 7.673779 7.463931 6.955118 5.011500 4.547910 0.000000 11.235928 12.237010 6.163638 5.303668 6.635645 5.816016 5.358511 4.748514 3.455482 5.950796 3.901276 6.134567 4.935804 2.175269 7.195313 7.854213 3.438651 7.471052 1.094639 8.364772 2.183579 8.481665 8.688601 8.445644 9.997413 9.793156 10.490978 4.854498 4.022143 5.809562 5.092154 2.494796 7.375787 4.360225 7.818415 0.000000 5.460246 4.931222 5.640256 5.310198 6.968454 6.076663 5.119006 4.730210 5.947852 3.451613 6.150510 3.908511 6.455106 7.188227 2.175106 4.529236 7.492722 3.442012 8.370242 1.094602 8.503513 2.185418 4.663379 4.300975 4.499096 4.135678 4.230908 4.833727 7.257246 6.872512 6.464099 7.364470 2.511565 7.847033 4.363796 9.315910 0.000000 11.928619 12.288315 6.532162 4.549452 7.283740 5.563307 6.288413 5.472020 3.947330 6.195285 3.424472 5.790298 6.358247 3.438416 7.588676 8.093847 2.170104 6.895120 2.183823 8.468926 1.095050 8.161390 9.220589 8.291151 10.426079 9.624530 10.603567 5.953567 5.518631 7.201139 6.786797 4.340233 8.104562 2.527953 6.886078 2.520479 9.530800 0.000000 7.105673 5.562884 6.161558 4.553057 7.698649 5.929311 6.142229 5.461081 6.186773 3.940298 5.797637 3.428008 7.613157 7.565111 3.437312 5.189271 6.899862 2.169620 8.449467 2.184703 8.158996 1.095429 5.863513 4.336248 5.740776 4.192764 4.955215 5.915436 8.161586 8.130021 7.864148 8.077964 4.349200 6.898961 2.528106 9.502737 2.520193 9.042691 0.000000 2.905914 4.991416 2.959782 6.396050 2.911908 4.478952 3.255472 4.548769 5.772077 4.647392 6.498240 5.600654 3.799170 6.555839 4.353827 2.183775 7.719526 6.194281 7.772884 5.086564 8.280689 5.963944 1.093253 3.461484 2.181237 3.933587 3.443389 4.900773 4.721955 3.261038 4.274060 6.419156 3.942503 8.369319 7.085348 8.479264 5.293889 9.290100 6.730069 0.000000 5.737952 4.965299 2.932797 3.708342 4.222743 2.510908 4.200591 4.376956 4.914368 3.583970 4.574110 3.225307 5.503280 6.201561 3.937565 2.171704 5.581314 3.261212 6.992691 3.977255 6.713705 3.648994 3.454405 1.093880 3.930670 2.193522 3.446643 5.356050 5.873483 5.661186 6.284948 6.774398 4.642278 5.685657 3.614363 8.011959 4.715419 7.570815 4.222152 4.350614 0.000000 4.984034 2.880488 5.009535 5.798079 6.041706 5.010569 6.045333 6.284445 7.129546 5.184396 6.860288 4.946577 7.385863 8.472019 4.843107 3.408436 7.940620 4.340986 9.383437 4.229989 9.137676 3.941049 3.933757 2.179610 3.439425 1.093349 2.168514 7.052617 7.989252 7.393631 8.008515 8.933365 5.424390 7.968379 4.643758 10.411809 4.433882 10.011879 3.937230 5.026783 2.541118 0.000000 0.3161403 0.1042039 0.0909961 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= 297 298 298 299 303 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 20910 NPrTT= 104805 LenC2= 17596 LenP2D= 53823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.50D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 303 303 303 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2367.16147937630 -2367.11845166400 0.043027712299 -2367.60267587944 -0.484224215436 -2367.65830307363 -0.055627194193 -2367.84018648601 -0.181883412373 -2367.84964218768 -0.009455701674 -2367.85443781640 -0.004795628723 -2367.85492103621 -0.000483219806 -2367.85502986556 -0.000108829347 -2367.85503248780 -0.000002622241 -2367.85523487133 -0.000202383532 -2367.85524804650 -0.000013175176 -2367.85524597683 0.000002069673 -2367.85524835346 -0.000002376625 -2367.85524841463 -0.000000061176 -2367.85524841900 -0.000000004365 -2367.85524841965 -0.000000000649 -2367.85524841979 -0.000000000141 -2367.85524841982 -0.000000000028 -2367.85524842 19 2.361553157994e+03 -1.180507314566e+04 3.961944868063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 402653184 MDV= 402437675 LenX= 402437675 LenY= 402332258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63708289e-01 -9.47165312e-01 -9.99024379e-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 17 17 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.034778235 0.015546643 -0.029657973 -0.038799979 -0.025372086 0.005788520 -0.045422867 -0.067625312 -0.086081421 0.001099252 -0.000640296 0.003471958 -0.033071639 0.175996293 -0.010346175 0.111556462 -0.067952325 0.136799223 0.021961727 0.002712496 -0.055806479 -0.002034557 -0.007774430 -0.003870679 -0.000143209 -0.002479981 -0.002162271 0.004924473 -0.002611422 -0.001716864 0.006384947 -0.007815238 0.008190305 -0.002674209 -0.009255237 0.004951978 -0.006244271 0.010630295 -0.001796535 0.001015166 0.004395564 -0.005569767 0.000182264 0.002916629 -0.004880535 -0.044952083 -0.028456259 0.003895790 -0.001826773 0.001996925 -0.001138915 -0.000565981 -0.000023963 -0.000851561 0.007675148 0.007294794 -0.000203307 -0.009038772 0.000732611 -0.007397192 0.010317642 -0.000271911 0.006485392 -0.007498363 -0.009987837 0.002441575 0.000321735 0.008057514 -0.004577345 0.011928484 -0.005413952 0.011321420 0.028019175 -0.002753285 0.015908780 0.003738578 0.000281519 0.003094024 0.023396728 0.010519620 0.001583632 -0.007494741 0.008018134 0.010957287 -0.002079881 0.002058189 0.000213487 0.001755156 -0.005121546 0.001048861 -0.000802694 -0.003409367 -0.000566388 0.003369367 -0.001882621 -0.000342964 -0.000090410 0.002682451 -0.001236248 -0.000983664 -0.003257347 0.001665578 0.001974020 -0.001793603 0.002777881 0.003515418 0.003131595 -0.000729347 -0.003618530 -0.000212905 -0.002666910 0.003142039 -0.000401033 0.001792282 -0.002164162 -0.002659995 0.000402643 0.000376295 -0.000756262 0.000686500 -0.001760391 0.002070310 -0.002278773 -0.000608665 -0.001113368 0.000400533 0.175996293 0.027708590 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2367.94165442364 -2367.94166611372 -0.000011690075 -2367.94166415313 0.000001960590 -2367.94166624817 -0.000002095037 -2367.94166629595 -0.000000047786 -2367.94166630280 -0.000000006848 -2367.94166630543 -0.000000002631 -2367.94166630566 -0.000000000228 -2367.94166630576 -0.000000000105 -2367.94166631 9 2.359184774699e+03 -1.155972731730e+04 3.841175023766e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337450 IEndB= 337450 NGot= 402653184 MDV= 402437675 LenX= 402437675 LenY= 402332258 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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PT17882.300S 2017-12-14T22:13:49.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 Cl Cl S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.050659 0.056560 1.105105 -0.263278 -0.553138 -0.528772 -0.408486 -0.311179 0.391043 0.400356 0.130359 0.088750 -0.608572 -0.340838 -0.380826 -0.038130 -0.373494 -0.388020 -0.278343 -0.253204 -0.215084 -0.223364 -0.210554 -0.228209 -0.084891 -0.166318 -0.155217 0.260853 0.224122 0.279815 0.233826 0.210447 0.248568 0.265521 0.269163 0.230473 0.235041 0.234092 0.238009 0.291899 0.298545 0.266710 0.00000 -18.77027 -14.05131 -10.00253 -10.00182 -9.98269 -9.97838 -9.97593 -9.97488 -9.95759 -9.95176 -9.94897 -9.93370 -9.93355 -9.93087 -9.92427 -9.92242 -9.92077 -9.92018 -9.91865 -9.91758 -9.91447 -9.91404 -9.20708 -9.20645 -7.89127 -7.03325 -7.03268 -7.01908 -7.01837 -7.01833 -7.01771 -5.91122 -5.90946 -5.90831 -1.00671 -0.97682 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 0.74385 1.22400 0.97491 1.00979 1.09483 0.92137 1.79372 1.79832 1.79517 0.22781 0.22765 0.22807 0.81073 0.86725 0.82523 0.76981 0.86402 0.81832 0.74384 1.22400 0.97486 1.00991 1.09410 0.92106 1.78425 1.79996 1.80303 0.22866 0.22752 0.22735 0.68902 0.88833 0.92640 0.59667 0.89295 0.95750 0.74107 1.22731 0.97869 1.00416 1.14349 0.61273 1.79749 1.79633 1.79605 0.20952 0.20820 0.20994 0.70115 0.70129 0.67855 0.50517 0.29249 0.47487 1.13228 0.85935 0.94328 0.91567 1.04598 1.19942 1.20267 0.22231 0.36762 0.38118 1.13287 0.85889 0.98027 1.01753 1.23142 0.81713 1.21047 0.50648 0.28124 0.48686 1.13286 0.85888 0.98035 1.01813 1.15188 1.09693 1.01197 0.45079 0.42385 0.38477 1.15995 0.83024 0.86805 0.84025 1.10704 0.90452 0.82843 0.37839 0.08968 0.27875 1.17434 0.81387 0.72172 0.72346 0.86656 0.80438 0.93038 0.08172 0.02545 0.22390 1.17429 0.81397 0.74649 0.38064 0.89272 0.86125 0.86243 -0.08228 0.06099 -0.06822 1.17428 0.81390 0.74498 0.39184 0.88483 0.86730 0.86790 -0.01579 -0.06679 -0.02050 1.17443 0.81376 0.77316 0.35082 0.83669 0.81467 0.88583 -0.03339 0.14122 0.06231 1.17442 0.81376 0.77008 0.36006 0.78896 0.91863 0.83364 0.08086 0.00766 0.12044 1.17425 0.81433 0.73406 0.71049 0.93813 0.83269 0.91886 0.21338 0.12010 0.18333 1.17438 0.81403 0.75229 0.55958 0.90439 0.83560 0.87627 0.02373 0.21906 0.22146 1.17439 0.81399 0.75327 0.57160 0.86639 0.88203 0.86442 0.09600 0.12929 0.22240 1.17446 0.81386 0.75413 0.56177 0.79791 0.88967 0.88169 -0.02269 0.04530 0.09111 1.17433 0.81406 0.75052 0.55239 0.89041 0.86383 0.87763 0.06264 0.17583 0.20051 1.17433 0.81406 0.74838 0.55985 0.87736 0.87165 0.88305 0.08194 0.17732 0.18874 1.17438 0.81415 0.75138 0.53610 0.91334 0.84163 0.85911 0.11939 0.17419 0.08750 1.17438 0.81414 0.75155 0.53467 0.88891 0.86369 0.86127 0.17866 0.06320 0.12887 1.17442 0.81414 0.75634 0.54241 0.91869 0.82501 0.85845 0.12693 0.09961 0.10134 1.17442 0.81413 0.75571 0.54832 0.87248 0.88057 0.84815 0.10559 0.14962 0.06800 1.17435 0.81400 0.75392 0.53677 0.88050 0.90006 0.84280 -0.04439 0.20400 0.16791 1.17438 0.81402 0.75799 0.54076 0.92718 0.85277 0.83648 0.04846 0.08106 0.19074 1.17445 0.81394 0.74268 0.66802 0.85981 0.86390 0.82440 0.00518 -0.00489 0.10240 1.17438 0.81407 0.75600 0.52520 0.89433 0.88456 0.83476 -0.04283 0.18402 0.14940 1.17447 0.81394 0.74438 0.68156 0.79185 0.87323 0.87802 0.00696 0.02016 0.12106 0.50793 0.22198 0.51028 0.23241 0.50481 0.21422 0.50681 0.26229 0.51805 0.23845 0.51477 0.23845 0.51115 0.22777 0.51112 0.22521 0.51563 0.25263 0.51511 0.25053 0.51525 0.25016 0.51519 0.25085 0.50422 0.19942 0.50350 0.19294 0.50910 0.22214 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 Cl Cl S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.005161 0.010594 0.921517 -0.269749 -0.523158 -0.510405 -0.285300 -0.365775 0.357717 0.358050 0.180493 0.131501 -0.639636 -0.380788 -0.373773 0.012773 -0.362165 -0.376680 -0.271181 -0.259352 -0.217346 -0.216995 -0.229923 -0.223821 -0.049890 -0.173881 -0.105635 0.270091 0.257307 0.280971 0.230905 0.243498 0.246775 0.261082 0.263667 0.231740 0.234361 0.234596 0.233959 0.296363 0.303567 0.268762 0.00000 5.21245211e-01 -9.97198913e-01 -1.26451385e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3249 -2.5346 -3.2141 4.3023 -171.8166 -179.8420 -174.5771 10.6965 -4.8176 -15.6992 3.5953 -4.4301 0.8348 10.6965 -4.8176 -15.6992 385.1183 -133.3562 -3.6671 66.5491 -25.8203 23.2530 77.4908 -34.0229 -12.7943 -17.4034 -11003.1891 -3190.6986 -1328.2695 404.6258 69.8163 298.9029 -64.0539 -57.9542 31.2069 -2345.1454 -2029.0218 -743.0320 -62.3044 -19.6769 92.6897 0 -2367.9416663 9.783E-9 1.816E-5 2.6730333,-3.2936564,0.6206231,7.9525511,-3.5817673,-11.6719522 C01 [X(C20H15Cl2N1O3S1)] 0.5212452 -0.9971989 -1.2645138 @ -0.000016114 0.000011076 -0.000002511 -0.000016003 -0.000005549 0.000017083 0.000036104 -0.000034864 -0.000066082 0.000013941 -0.000006541 0.000017016 0.000007868 0.000006765 -0.000005602 0.000003301 -0.000002356 0.000019934 -0.000066448 0.000079493 0.000048133 0.000045586 -0.000080770 -0.000015780 -0.000022264 0.000000977 -0.000008201 0.000003365 0.000027163 0.000009268 0.000009273 0.000018482 -0.000014407 -0.000031146 0.000000954 -0.000019559 -0.000002675 -0.000015315 -0.000015592 0.000006823 0.000002451 -0.000005707 -0.000010993 -0.000006307 0.000004297 0.000002687 -0.000012357 0.000003321 0.000004703 0.000000372 -0.000006095 0.000008003 -0.000000197 0.000010340 -0.000005131 -0.000000222 -0.000015143 0.000000746 -0.000000312 0.000004524 0.000004714 -0.000001630 -0.000010128 -0.000008130 0.000000189 0.000005589 -0.000003881 0.000016205 -0.000003079 0.000005971 0.000009305 0.000006769 0.000015481 -0.000025449 0.000035676 -0.000007915 -0.000007584 0.000013107 0.000027186 0.000023100 0.000001071 -0.000008035 0.000005911 0.000005502 -0.000002945 0.000004104 -0.000003351 0.000001887 -0.000000030 -0.000001533 -0.000006686 -0.000006075 -0.000004934 -0.000000998 -0.000005649 -0.000008895 -0.000005621 -0.000002362 0.000004217 0.000004445 0.000002083 -0.000008744 0.000001243 0.000001781 0.000002117 -0.000001481 -0.000000575 -0.000014847 -0.000005551 -0.000001192 0.000009421 0.000003666 -0.000000079 -0.000014452 -0.000000277 -0.000000189 0.000009430 0.000000719 -0.000003462 0.000003425 0.000007151 0.000004416 0.000004253 0.000007428 0.000004240 0.000010149 405.18989999999974 AuxInfo=1/0/N:13,19,20,21,22,14,15,17,18,24,26,23,16,9,10,27,25,11,12,8,2,1,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:42ClClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4s9;s4s10;s7;s9;s10;s3;s11;s12;s14;s15;s17s19;s18s20;s16;s16;s1s23;s24;s2s25s26;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233082 EM64L-G09RevD.01 14-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H15Cl2NO3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 405.18989999999974 0 1 AuxInfo=1/0/N:13,19,20,21,22,14,15,17,18,24,26,23,16,9,10,27,25,11,12,8,2,1,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:42ClClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4s9;s4s10;s7;s9;s10;s3;s11;s12;s14;s15;s17s19;s18s20;s16;s16;s1s23;s24;s2s25s26;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1411.inp" -scrdir="/scratch/" chk=000233082-Freq.chk nprocshared=4 mem=3GB #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 000233082 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 35 35 32 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 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 3 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000067 0.071991 0.026193 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.405041e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2991.4258941069 324 744 324 108 108 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 42 42 42 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 0 405.18989999999974 AuxInfo=1/0/N:13,19,20,21,22,14,15,17,18,24,26,23,16,9,10,27,25,11,12,8,2,1,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:42ClClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4s9;s4s10;s7;s9;s10;s3;s11;s12;s14;s15;s17s19;s18s20;s16;s16;s1s23;s24;s2s25s26;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.283797 0.000000 5.591864 6.464652 0.000000 8.419969 8.117946 4.030538 0.000000 5.667641 7.091318 1.631974 5.546546 0.000000 6.862873 7.085198 1.630671 3.050562 2.836318 0.000000 5.887085 7.173612 1.939485 4.015607 2.831574 3.006838 0.000000 6.892942 7.721351 2.924796 2.965449 4.158292 3.288257 1.527996 0.000000 8.265265 8.917347 3.518376 2.479568 4.657202 3.279567 2.611169 1.526185 0.000000 6.511913 6.760434 3.285797 2.476350 4.800863 3.412524 2.493122 1.520810 2.519120 0.000000 8.853058 9.015307 3.948836 1.409258 5.247543 3.106271 3.635952 2.561072 1.418069 2.846682 0.000000 7.346518 7.020417 3.793517 1.404267 5.410947 3.286687 3.575100 2.558382 2.841470 1.416396 2.414228 0.000000 6.575084 8.323147 2.791766 5.133678 2.886312 3.901332 1.488762 2.558572 3.179070 3.858651 4.410706 4.919156 0.000000 9.203651 10.161106 4.381696 3.736493 5.146991 4.255867 3.328365 2.575057 1.418972 3.836965 2.422421 4.242603 3.251856 0.000000 5.673658 5.918810 3.952247 3.740140 5.349594 4.422950 3.101089 2.555991 3.835493 1.416990 4.255371 2.428676 4.452820 5.044228 0.000000 4.068801 4.576609 1.889469 4.680929 2.835022 2.823652 2.971388 3.807900 4.802087 3.466581 5.091124 3.959149 4.109151 5.897962 3.498907 0.000000 10.158827 10.254192 4.985106 2.381423 6.096137 3.909471 4.839359 3.867824 2.473637 4.250012 1.409383 3.662339 5.368033 2.818798 5.651820 6.284435 0.000000 7.442711 6.518030 4.754026 2.384782 6.381384 4.204223 4.753579 3.864903 4.246470 2.469801 3.668921 1.413373 6.177596 5.635363 2.822061 4.415634 4.740628 0.000000 10.472315 11.286907 5.342627 4.210391 6.016240 4.886085 4.611700 3.873903 2.468061 4.970883 2.806879 5.065791 4.457873 1.410045 6.269629 6.964131 2.445857 6.395194 0.000000 5.786367 5.309963 4.883221 4.215821 6.330137 5.149556 4.401427 3.856673 4.966315 2.462695 5.078782 2.813920 5.805988 6.259601 1.408471 4.007975 6.411120 2.450074 7.387118 0.000000 10.896914 11.320179 5.587643 3.680421 6.429413 4.722644 5.232287 4.377449 2.852388 5.135139 2.431682 4.831614 5.378845 2.443756 6.523906 7.119938 1.407851 6.019205 1.416373 7.452000 0.000000 6.715412 5.648528 5.223445 3.682649 6.787249 5.049516 5.083650 4.365654 5.127169 2.844873 4.838598 2.434899 6.546917 6.504143 2.443221 4.432986 6.024081 1.407507 7.437067 1.418717 7.231223 0.000000 2.772838 4.120671 2.834778 5.913268 3.215415 4.110415 3.449445 4.516605 5.723693 4.283759 6.239197 5.048179 4.339171 6.699079 3.938383 1.402249 7.484023 5.452229 7.879105 4.438491 8.214966 5.175691 0.000000 4.644607 4.094271 2.830535 4.431688 3.964398 3.024604 4.000561 4.432640 5.262561 3.670382 5.191766 3.695920 5.287679 6.517861 3.691540 1.401447 6.324699 3.746032 7.465040 3.747182 7.369938 3.767057 2.473592 0.000000 1.807578 2.810390 4.144259 6.772466 4.552644 5.222649 4.729955 5.624109 6.891196 5.105022 7.302362 5.760200 5.683815 7.956006 4.456256 2.405037 8.578137 5.843932 9.149802 4.556963 9.417508 5.282020 1.409304 2.837133 0.000000 4.128794 2.771786 4.143631 5.543240 5.104953 4.427995 5.147626 5.564116 6.522141 4.614780 6.443353 4.639009 6.435501 7.810524 4.250885 2.407531 7.600835 4.318959 8.803303 3.902937 8.700572 3.934336 2.840545 1.410865 2.454212 0.000000 2.815557 1.806815 4.658268 6.611413 5.342090 5.347598 5.441862 6.070608 7.232886 5.243244 7.386994 5.582642 6.597402 8.442917 4.593485 2.770061 8.626143 5.347654 9.557473 4.302227 9.629429 4.715126 2.447846 2.444121 1.415095 1.410568 0.000000 7.120250 8.205717 3.811620 3.849383 4.846042 4.371984 2.037632 1.111868 2.157161 2.151972 3.359782 3.344647 2.655087 2.757435 2.748251 4.567231 4.567496 4.541947 4.134996 4.110313 4.874541 4.841127 5.019583 5.290188 6.068902 6.300014 6.634093 0.000000 7.568598 9.176500 3.136550 5.071670 3.142778 3.872994 2.197242 2.886473 2.936912 4.311335 4.112984 5.160146 1.106628 2.645805 5.161006 4.768133 4.821603 6.507948 3.641440 6.504600 4.617137 7.080904 5.197731 5.838597 6.579929 7.096604 7.408739 3.091262 0.000000 6.070234 8.091427 2.824905 5.923753 2.346070 4.178903 2.115465 3.484493 4.174403 4.604942 5.301234 5.655758 1.100986 4.273387 5.036846 3.998286 6.237719 6.826106 5.387203 6.315995 6.264555 7.105489 3.988507 5.308830 5.338355 6.380500 6.389615 3.637835 1.789794 0.000000 6.830331 8.744342 3.760388 5.646864 3.915132 4.866200 2.092894 2.795363 3.533180 4.107498 4.897992 5.316606 1.106434 3.444008 4.516203 4.832083 5.878164 6.553002 4.723178 5.911045 5.799896 6.798485 4.886279 6.006663 6.128870 7.052620 7.100212 2.424006 1.806154 1.795904 0.000000 9.070025 10.355059 4.648435 4.636502 5.202100 4.877307 3.278602 2.781705 2.175053 4.213125 3.417985 4.908792 2.824263 1.095773 5.219172 6.131025 3.913893 6.297973 2.168495 6.537749 3.433531 6.995453 6.724793 6.933123 7.999859 8.179767 8.645974 2.594985 2.273968 3.849699 2.732354 0.000000 5.227585 6.026574 4.126850 4.632282 5.289475 4.941391 2.960044 2.740225 4.201260 2.164855 4.913518 3.417918 4.106789 5.216576 1.096153 3.683233 6.311682 3.918046 6.549681 2.177914 7.016039 3.440657 3.758812 4.198192 4.296336 4.691504 4.727974 2.597135 4.967307 4.609465 3.979232 5.161194 0.000000 10.685403 10.467448 5.585870 2.559596 6.748481 4.287607 5.685570 4.720219 3.449191 4.831644 2.160526 3.953256 6.332422 3.911960 6.192170 6.733271 1.093761 4.772035 3.449449 6.755031 2.191725 6.144172 8.018614 6.558059 9.024430 7.770762 8.912788 5.483447 5.817364 7.151194 6.894080 5.006824 6.971842 0.000000 8.301188 7.072783 5.428443 2.565337 7.038698 4.590721 5.634487 4.721524 4.829616 3.446547 3.959334 2.163585 7.021968 6.173270 3.915596 5.158911 4.768228 1.094008 6.733123 3.454005 6.132820 2.192237 6.291968 4.306568 6.644572 4.831465 6.001457 5.457229 7.239478 7.673779 7.463930 6.955118 5.011499 4.547911 0.000000 11.235928 12.237010 6.163638 5.303669 6.635645 5.816017 5.358511 4.748515 3.455482 5.950796 3.901276 6.134566 4.935804 2.175269 7.195313 7.854213 3.438651 7.471052 1.094639 8.364773 2.183580 8.481666 8.688601 8.445644 9.997413 9.793156 10.490978 4.854498 4.022143 5.809562 5.092154 2.494796 7.375788 4.360225 7.818415 0.000000 5.460245 4.931222 5.640256 5.310198 6.968454 6.076663 5.119007 4.730210 5.947852 3.451613 6.150510 3.908511 6.455105 7.188227 2.175106 4.529236 7.492723 3.442012 8.370241 1.094602 8.503513 2.185419 4.663379 4.300975 4.499096 4.135678 4.230907 4.833727 7.257245 6.872511 6.464099 7.364470 2.511564 7.847033 4.363796 9.315910 0.000000 11.928619 12.288315 6.532163 4.549452 7.283739 5.563308 6.288413 5.472020 3.947330 6.195285 3.424472 5.790298 6.358247 3.438416 7.588677 8.093847 2.170104 6.895121 2.183824 8.468927 1.095051 8.161391 9.220589 8.291152 10.426079 9.624530 10.603567 5.953567 5.518631 7.201139 6.786797 4.340234 8.104562 2.527953 6.886078 2.520480 9.530801 0.000000 7.105673 5.562884 6.161558 4.553056 7.698648 5.929310 6.142229 5.461081 6.186773 3.940297 5.797637 3.428009 7.613157 7.565110 3.437311 5.189271 6.899861 2.169619 8.449467 2.184702 8.158995 1.095428 5.863512 4.336248 5.740775 4.192764 4.955215 5.915436 8.161585 8.130021 7.864148 8.077964 4.349200 6.898961 2.528106 9.502737 2.520193 9.042691 0.000000 2.905914 4.991416 2.959782 6.396050 2.911908 4.478952 3.255472 4.548768 5.772077 4.647392 6.498241 5.600653 3.799170 6.555839 4.353828 2.183775 7.719526 6.194281 7.772883 5.086564 8.280688 5.963945 1.093253 3.461484 2.181237 3.933587 3.443389 4.900773 4.721955 3.261038 4.274060 6.419157 3.942503 8.369319 7.085347 8.479264 5.293888 9.290100 6.730069 0.000000 5.737952 4.965299 2.932797 3.708342 4.222743 2.510907 4.200591 4.376955 4.914368 3.583970 4.574110 3.225307 5.503280 6.201561 3.937565 2.171704 5.581314 3.261212 6.992690 3.977255 6.713704 3.648994 3.454405 1.093880 3.930670 2.193522 3.446643 5.356049 5.873483 5.661186 6.284948 6.774398 4.642278 5.685657 3.614362 8.011958 4.715419 7.570815 4.222152 4.350614 0.000000 4.984033 2.880487 5.009535 5.798079 6.041706 5.010569 6.045333 6.284445 7.129547 5.184396 6.860288 4.946578 7.385863 8.472019 4.843107 3.408436 7.940620 4.340986 9.383437 4.229989 9.137675 3.941050 3.933757 2.179609 3.439424 1.093349 2.168513 7.052617 7.989252 7.393631 8.008515 8.933365 5.424389 7.968379 4.643757 10.411810 4.433882 10.011879 3.937230 5.026783 2.541118 0.000000 C20H15Cl2NO3S 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 0 405.18989999999974 AuxInfo=1/0/N:13,19,20,21,22,14,15,17,18,24,26,23,16,9,10,27,25,11,12,8,2,1,7,5,6,4,3/E:(2,3)(4,5)(6,7)(8,9)(14,15)(18,19)(24,25)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,25.1/rA:42ClClSOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s7;s8;s8;s4s9;s4s10;s7;s9;s10;s3;s11;s12;s14;s15;s17s19;s18s20;s16;s16;s1s23;s24;s2s25s26;s8;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s23;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3161403 0.1042039 0.0909961 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= 20910 NPrTT= 104805 LenC2= 17596 LenP2D= 53823. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 5.50D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 303 303 303 303 303 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -2367.22422372550 -2366.15261973138 1.071603994125 -2366.14936829580 0.003251435573 -2367.10021672378 -0.950848427977 -2367.70788044472 -0.607663720941 -2367.82376373366 -0.115883288934 -2367.87083819133 -0.047074457678 -2367.93434434803 -0.063506156698 -2367.94012211630 -0.005777768266 -2367.94126840106 -0.001146284758 -2367.94141546916 -0.000147068107 -2367.94143523891 -0.000019769745 -2367.94143942520 -0.000004186295 -2367.94168595593 -0.000246530724 -2367.94169530511 -0.000009349185 -2367.94169196976 0.000003335351 -2367.94169546482 -0.000003495060 -2367.94169573372 -0.000000268898 -2367.94169574003 -0.000000006306 -2367.94169574046 -0.000000000436 -2367.94169574097 -0.000000000506 -2367.94169574105 -0.000000000082 -2367.94169574107 -0.000000000018 -2367.94169574 23 2.359184596817e+03 -1.155972724627e+04 3.841175059607e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337978 IEndB= 337978 NGot= 402653184 MDV= 402437147 LenX= 402437147 LenY= 402331730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652436 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 7.31D+02 1.11D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.83D+02 3.99D+00. 126 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.12D+00 1.53D-01. 126 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 1.90D-03 5.08D-03. 114 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 4.38D-07 4.77D-05. 23 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 6.22D-11 4.48D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 1.02D-14 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 644 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 377.357 -39.224 255.394 -35.588 -36.319 188.964 653.816 -65.460 572.777 -115.213 -143.742 458.977 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11240.200S 2017-12-14T23:01:02.000+01:00 -100.72818 -100.72755 -88.30020 -18.81940 -18.77131 -18.77026 -14.05133 -10.00253 -10.00182 -9.98269 -9.97838 -9.97593 -9.97487 -9.95759 -9.95176 -9.94897 -9.93371 -9.93355 -9.93087 -9.92428 -9.92242 -9.92077 -9.92018 -9.91864 -9.91759 -9.91446 -9.91404 -9.20708 -9.20644 -7.89127 -7.03325 -7.03267 -7.01909 -7.01836 -7.01833 -7.01770 -5.91122 -5.90946 -5.90832 -1.00671 -0.97682 -0.88465 -0.85638 -0.85252 -0.79996 -0.79862 -0.79516 -0.78781 -0.73211 -0.71929 -0.70816 -0.70426 -0.69157 -0.67494 -0.65164 -0.64002 -0.59629 -0.59110 -0.58806 -0.57479 -0.55230 -0.54964 -0.51720 -0.50992 -0.49836 -0.47853 -0.46906 -0.45243 -0.44773 -0.44257 -0.43965 -0.43064 -0.42917 -0.42416 -0.41957 -0.40882 -0.40227 -0.39948 -0.39657 -0.39285 -0.38747 -0.38069 -0.37660 -0.37149 -0.36345 -0.36014 -0.34822 -0.34694 -0.34192 -0.32732 -0.32171 -0.31900 -0.31642 -0.30644 -0.30075 -0.29447 -0.28138 -0.27208 -0.26269 -0.25518 -0.24768 -0.24604 -0.24290 -0.24195 -0.23937 -0.23432 -0.21682 -0.19951 -0.10749 -0.08947 -0.07764 -0.06517 -0.06182 -0.05427 -0.04717 -0.03233 -0.02348 -0.01755 -0.00086 0.01133 0.05535 0.05853 0.06407 0.07194 0.08656 0.09546 0.10023 0.10311 0.11270 0.11763 0.12174 0.12563 0.12932 0.13097 0.13370 0.13723 0.14529 0.15228 0.16100 0.16464 0.17345 0.17390 0.18205 0.18890 0.19452 0.19963 0.20302 0.20961 0.21879 0.22545 0.23535 0.23987 0.25368 0.25722 0.25885 0.26523 0.26860 0.27363 0.28161 0.28257 0.29549 0.29822 0.30824 0.31054 0.31256 0.31740 0.31773 0.32568 0.33439 0.33801 0.34174 0.34257 0.34554 0.34847 0.35207 0.35493 0.35896 0.36218 0.36505 0.36986 0.37398 0.37468 0.37794 0.38524 0.39224 0.39735 0.40331 0.41172 0.41839 0.42778 0.43839 0.44263 0.45562 0.45858 0.46607 0.46752 0.48499 0.49048 0.49199 0.49426 0.49884 0.51608 0.51797 0.53150 0.53572 0.55259 0.55551 0.56628 0.58617 0.58890 0.59855 0.60319 0.60910 0.61238 0.61406 0.62575 0.63064 0.63548 0.63977 0.64838 0.65674 0.66902 0.67929 0.68370 0.68913 0.69491 0.69901 0.71102 0.71452 0.72804 0.73216 0.74946 0.76990 0.77356 0.79860 0.80917 0.83101 0.83864 0.85126 0.87298 0.87599 0.88654 0.88854 0.90360 0.91377 0.91643 0.92759 0.93170 0.94142 0.95189 0.95709 0.97034 0.98541 0.99951 1.00232 1.00393 1.02603 1.03789 1.04830 1.05769 1.07290 1.09682 1.10749 1.11889 1.13047 1.13960 1.15451 1.16806 1.17288 1.18851 1.21274 1.22345 1.22567 1.28040 1.29148 1.31670 1.33842 1.37668 1.41927 1.44814 1.48216 1.50022 1.50920 1.60208 1.83154 5.09112 5.12984 5.17516 5.83504 5.83796 5.87171 5.87643 5.90036 5.93660 7.42077 8.72634 8.88946 22.23146 22.28176 22.38580 22.48697 22.51335 22.53580 22.54126 22.55983 22.56396 22.57709 22.60626 22.62506 22.65779 22.66345 22.66827 22.67669 22.71430 22.74864 22.77139 22.77555 31.46692 41.43685 41.44672 41.57157 191.66862 217.61874 217.80280 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 Cl Cl S O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.005176 0.010571 0.921334 -0.269712 -0.523152 -0.510368 -0.285297 -0.365766 0.358013 0.358109 0.180004 0.131592 -0.639637 -0.380790 -0.373782 0.012991 -0.362037 -0.376773 -0.271126 -0.259177 -0.217422 -0.217129 -0.229824 -0.223898 -0.049953 -0.173907 -0.105550 0.270070 0.257304 0.280969 0.230906 0.243455 0.246803 0.261052 0.263682 0.231711 0.234284 0.234621 0.233991 0.296349 0.303537 0.268779 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl S O O O N C C C C C C C C C C C C C C C C C C C C 0.005176 0.010571 0.921334 -0.269712 -0.523152 -0.510368 -0.285297 -0.095696 0.358013 0.358109 0.180004 0.131592 0.129541 -0.137335 -0.126980 0.012991 -0.100985 -0.113092 -0.039415 -0.024893 0.017198 0.016862 0.066525 0.079639 -0.049953 0.094872 -0.105550 0.00000 5.45277724e-01 8.19810945e-01 1.37672571e+00 3.77356997e+02 -3.92243568e+01 2.55394495e+02 -3.55884995e+01 -3.63194853e+01 1.88963876e+02 -12.5508 -6.0574 -0.0010 0.0007 0.0014 4.0917 11.7627 21.8588 33.7817 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3325 20.5640 33.7553 49.3985 66.4693 76.9559 96.4718 105.0124 117.4360 142.9972 147.6098 162.8057 181.5187 188.0802 212.0975 217.1754 228.5419 250.1715 262.2677 268.8723 289.0339 302.5780 326.4208 350.9307 364.1447 376.2753 396.7091 398.5947 417.9203 431.6830 434.8926 462.0221 471.3797 510.7345 519.3256 528.0758 538.1827 555.0040 578.1817 614.0723 619.0414 650.7455 663.2644 690.2889 701.0174 724.2232 741.8921 751.6957 762.7509 766.4194 800.5895 820.4270 827.0913 833.3140 864.8827 865.6337 867.1671 875.8153 894.2623 932.2013 946.1783 953.4135 963.9624 982.0099 987.6103 992.1377 1029.0333 1033.0037 1036.6488 1062.5844 1091.3280 1095.3187 1113.0211 1115.4801 1130.2875 1131.5307 1167.6340 1168.2509 1174.3101 1192.8253 1207.0032 1213.2881 1238.7950 1242.1988 1270.6964 1283.0559 1313.9696 1362.1988 1374.4310 1390.2723 1393.6454 1407.7400 1431.5928 1442.0782 1445.3679 1448.4321 1470.3519 1479.9711 1490.7442 1563.2499 1578.9998 1584.1581 1599.8941 1610.0661 1630.4417 2945.7403 2966.9179 3054.9475 3107.6989 3129.7316 3130.3301 3140.3702 3143.5971 3160.1467 3161.3291 3163.8946 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