Gaussian 09 GINC-KIMIK2125 CBGUSER 000072599 EM64L-G09RevD.01 7-Jun-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 352.4116999999997 0 1 AuxInfo=1/0/N:15,16,7,8,21,22,23,24,17,18,19,20,6,9,10,11,12,13,14,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:46SSS1NNCCCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s5;s5;s2s10;s2s11;s1s3s5;s7;s8;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11920.inp" -scrdir="/scratch/" chk=000072599.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 000072599 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 32 32 32 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 1 31.9720718 31.9720718 31.9720718 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 14 12 13 14 6 7 8 10 11 14 9 25 26 15 27 28 16 29 30 31 32 12 17 13 18 19 20 33 34 35 36 37 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.808 1.7508 1.7692 1.7693 1.6665 1.4599 1.4634 1.4633 1.445 1.4453 1.3701 1.5235 1.0954 1.0986 1.5193 1.0971 1.0928 1.5193 1.0973 1.0948 1.0876 1.095 1.4039 1.413 1.4036 1.4131 1.4081 1.4082 1.0955 1.0943 1.0962 1.0955 1.0945 1.0961 1.3979 1.0846 1.398 1.0844 1.3901 1.0887 1.3901 1.0887 1.3847 1.0862 1.3846 1.0861 1.0854 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 12 6 6 7 10 10 11 4 4 4 9 9 25 4 4 4 15 15 27 4 4 4 16 16 29 1 1 1 6 6 31 5 5 12 5 5 13 2 2 10 2 2 11 1 1 3 7 7 7 33 33 34 8 8 8 36 36 37 10 10 21 11 11 22 12 12 23 13 13 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 13 7 8 8 11 14 14 9 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 6 31 32 31 32 32 12 17 17 13 18 18 10 19 19 11 20 20 3 5 5 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 99.5875 100.2513 110.5451 110.5617 110.3581 119.3126 120.3407 120.3437 109.8527 110.8292 110.9507 106.614 110.6051 107.8857 111.1798 112.2047 111.5642 109.996 103.6621 107.8542 111.1843 111.9543 110.6006 109.5921 105.6567 107.6014 110.3407 104.4071 110.1476 110.9376 111.1443 109.662 123.0639 119.9777 116.9513 123.0652 119.9713 116.9565 123.0389 116.2438 120.6554 123.0407 116.2337 120.6627 124.1847 112.8953 122.9055 111.8056 112.4799 109.5871 108.9908 107.2688 106.4392 111.8747 112.5371 109.4528 109.1268 107.2049 106.3613 122.1237 122.1341 115.7383 122.1133 122.2458 115.6395 121.0189 120.7683 118.2122 121.012 120.7677 118.2196 119.9378 119.9321 120.1297 119.9421 119.9192 120.1385 119.3076 120.301 120.3914 119.3087 120.3013 120.39 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 13 13 12 12 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 14 14 10 10 14 14 10 10 11 11 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 17 17 5 5 12 12 5 5 18 18 5 5 13 13 2 2 10 10 2 2 11 11 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 17 17 43 43 18 18 44 44 1 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 14 14 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 31 32 3 5 10 19 11 20 9 25 26 9 25 26 15 27 28 15 27 28 16 29 30 16 29 30 12 17 12 17 13 18 13 18 1 3 1 3 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 19 2 19 21 39 21 39 2 20 2 20 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 46 178.4411 -62.3021 55.3621 -91.3452 90.0043 -22.2841 160.5632 22.3188 -160.5513 -58.4789 -176.0345 64.1293 179.0156 61.46 -58.3762 177.3797 -58.9604 62.1973 -59.9959 63.664 -175.1782 -57.3901 65.564 -174.4474 179.9952 -57.0507 62.938 22.1996 -156.8006 -158.4278 22.572 -22.1631 156.8455 158.4642 -22.5271 88.6726 -89.9977 -91.9613 89.3684 -179.9775 64.8111 -57.4814 -59.8282 -175.0396 62.6678 57.2101 -58.0013 179.7062 -48.1787 74.8373 -166.9773 -173.0888 -50.0728 68.1126 71.8101 -165.174 -46.9886 -47.7431 75.5472 -166.4177 -172.0446 -48.7543 69.2808 72.2909 -164.4189 -46.3837 3.0604 -179.9084 -177.9112 -0.88 179.7036 -1.0414 0.6436 179.8985 -3.1306 179.8625 177.8329 0.8259 -179.6827 0.7578 -0.6148 179.8257 177.8147 -1.9103 0.5893 -179.1357 -177.7558 1.9394 -0.5528 179.1425 -0.0906 179.6833 -179.3902 0.3837 0.1062 -179.6968 179.693 -0.11 -0.0078 -179.9998 179.724 -0.2679 0.0172 179.9748 -179.6856 0.272 -0.2375 179.7544 179.989 -0.019 0.2026 -179.755 -179.9949 0.0476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 255 276 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 46 46 46 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= 20100 NPrTT= 98470 LenC2= 16784 LenP2D= 50046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.39D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00337 0.00381 0.00519 0.00535 0.00676 0.00852 0.00884 0.01601 0.01696 0.01709 0.01816 0.01839 0.01892 0.01952 0.01997 0.02035 0.02050 0.02068 0.02098 0.02101 0.02138 0.02200 0.02204 0.02221 0.02234 0.02258 0.02265 0.02883 0.03971 0.04228 0.04505 0.04684 0.05164 0.05455 0.05561 0.05575 0.05586 0.05596 0.05649 0.05696 0.05722 0.06452 0.08927 0.09512 0.09727 0.10958 0.12622 0.12867 0.12936 0.12991 0.15422 0.15867 0.15941 0.15966 0.15987 0.15997 0.15998 0.16001 0.16006 0.16013 0.16017 0.16021 0.16065 0.16127 0.18157 0.19290 0.19470 0.20216 0.21427 0.21903 0.22004 0.22019 0.22495 0.22618 0.22729 0.22822 0.22888 0.24385 0.24641 0.24756 0.26217 0.26741 0.27685 0.28047 0.28551 0.30178 0.30671 0.30786 0.32810 0.33621 0.33892 0.34017 0.34073 0.34127 0.34163 0.34195 0.34241 0.34269 0.34291 0.34329 0.34385 0.34579 0.34950 0.34969 0.35153 0.35252 0.35267 0.35326 0.35345 0.35506 0.35550 0.36318 0.37032 0.37323 0.37901 0.38704 0.39212 0.40501 0.41046 0.41252 0.42208 0.43903 0.44017 0.45365 0.45604 0.46338 0.46629 0.47622 0.47638 0.52924 0.81777 RFO step: Lambda=-2.64264151D-08. 1 2 3 0.00147819 0.00000116 0.00000000 0.00000046 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.62647 3.47852 3.46647 3.47852 3.21421 2.80242 2.80958 2.80895 2.74361 2.75337 2.65304 2.91466 2.08617 2.10954 2.91181 2.11573 2.09088 2.91162 2.11509 2.08841 2.08134 2.08073 2.67528 2.67362 2.68251 2.67424 2.66607 2.66467 2.08637 2.08832 2.09033 2.08582 2.08877 2.09032 2.66567 2.06689 2.66894 2.06139 2.66936 2.06851 2.66937 2.06866 2.67656 2.06917 2.67026 2.06895 2.06932 2.06930 1.86504 1.67688 1.97370 1.98853 1.99177 2.00393 2.13297 2.14587 1.90936 1.91478 1.95322 1.89776 1.92737 1.86015 1.97453 1.94164 1.87783 1.91650 1.89289 1.85552 1.96782 1.94453 1.87800 1.91623 1.89530 1.85760 1.88741 1.89273 1.88948 1.95480 1.92449 1.91335 2.08433 2.10768 2.09016 2.05509 2.14728 2.08043 2.06556 2.11275 2.10455 2.08555 2.08812 2.10944 2.01869 2.05924 2.20524 1.92049 1.95435 1.92727 1.88325 1.89953 1.87733 1.92234 1.95266 1.92808 1.88204 1.89944 1.87762 2.08936 2.08308 2.11062 2.09173 2.08268 2.10845 2.08587 2.09038 2.10693 2.08708 2.08926 2.10677 2.09986 2.08674 2.09650 2.10443 2.08145 2.09729 2.09551 2.08970 2.09782 2.09129 2.09005 2.10157 2.41232 -1.74752 0.32724 -2.54614 0.59925 -0.68674 2.48214 0.64942 -2.47842 -1.54685 2.65595 0.59499 2.42430 0.34391 -1.71705 2.66613 -1.45009 0.57570 -1.30660 0.86037 2.88615 -1.28975 0.87400 2.90396 2.69010 -1.42934 0.60063 0.85386 -2.23918 -2.31813 0.87202 -0.89180 2.21970 2.28044 -0.89124 0.46132 -2.67603 -2.71315 0.43268 3.05223 0.96763 -1.16811 -1.14008 3.05851 0.92276 0.89506 -1.18954 2.95790 -1.01286 1.08153 -3.11015 3.08968 -1.09911 0.99240 1.06892 -3.11987 -1.02836 -1.03151 1.06149 -3.13039 3.07240 -1.11778 0.97352 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0.00006 0.00011 0.00016 -0.00034 -0.00035 -0.00035 -0.00023 -0.00024 -0.00024 -0.00029 -0.00030 -0.00030 0.00032 0.00033 0.00031 0.00020 0.00021 0.00019 0.00022 0.00022 0.00020 0.00007 0.00007 0.00006 0.00005 -0.00005 -0.00006 -0.00004 -0.00004 0.00002 0.00001 0.00009 0.00008 -0.00002 -0.00005 -0.00009 -0.00012 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 0.00008 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00004 -0.00001 -0.00005 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00009 0.00005 -0.00006 0.00000 0.00005 0.00001 -0.00006 0.00003 0.00001 0.00000 0.00005 -0.00004 0.00002 -0.00001 0.00001 -0.00003 -0.00003 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00018 0.00020 0.00000 0.00002 -0.00018 0.00013 -0.00010 0.00001 0.00001 0.00017 -0.00005 -0.00005 -0.00010 -0.00003 0.00006 0.00000 0.00008 0.00001 -0.00001 0.00004 -0.00006 0.00002 0.00000 0.00002 0.00020 0.00006 -0.00010 -0.00024 0.00017 -0.00008 0.00004 -0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00002 -0.00002 0.00001 0.00005 -0.00007 0.00002 0.00003 -0.00017 0.00014 -0.00001 -0.00005 0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00004 0.00000 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00004 -0.00039 -0.00053 -0.00065 -0.00037 -0.00071 0.00010 0.00009 -0.00009 -0.00012 -0.00041 -0.00057 -0.00052 -0.00078 -0.00094 -0.00090 -0.00058 -0.00069 -0.00066 -0.00011 -0.00021 -0.00018 0.00032 0.00037 0.00038 -0.00014 -0.00009 -0.00009 -0.00009 -0.00019 -0.00079 -0.00089 0.00009 0.00009 0.00080 0.00080 0.00139 0.00101 0.00063 0.00026 -0.00063 -0.00068 -0.00054 -0.00057 -0.00062 -0.00047 -0.00055 -0.00060 -0.00045 -0.00036 -0.00039 -0.00037 -0.00024 -0.00027 -0.00025 -0.00029 -0.00032 -0.00031 0.00037 0.00036 0.00034 0.00031 0.00030 0.00028 0.00028 0.00027 0.00025 0.00000 0.00000 0.00009 0.00010 -0.00001 0.00000 -0.00011 -0.00010 0.00002 0.00005 0.00002 0.00005 -0.00007 -0.00014 -0.00007 -0.00014 -0.00002 0.00001 -0.00002 0.00001 0.00004 0.00004 0.00001 0.00000 0.00005 0.00005 0.00004 0.00005 0.00004 0.00002 0.00010 0.00008 -0.00004 0.00004 -0.00007 0.00001 -0.00005 -0.00004 -0.00004 -0.00003 0.00002 -0.00005 0.00002 -0.00005 0.00003 0.00001 0.00005 0.00003 3.62641 3.47852 3.46652 3.47852 3.21415 2.80245 2.80959 2.80895 2.74366 2.75333 2.65306 2.91465 2.08618 2.10951 2.91179 2.11569 2.09089 2.91161 2.11508 2.08842 2.08134 2.08073 2.67524 2.67366 2.68250 2.67426 2.66609 2.66467 2.08637 2.08832 2.09034 2.08582 2.08876 2.09032 2.66563 2.06690 2.66894 2.06139 2.66932 2.06852 2.66936 2.06866 2.67658 2.06917 2.67025 2.06895 2.06932 2.06930 1.86504 1.67688 1.97388 1.98873 1.99178 2.00395 2.13279 2.14600 1.90926 1.91479 1.95323 1.89793 1.92732 1.86010 1.97443 1.94161 1.87789 1.91650 1.89297 1.85553 1.96781 1.94456 1.87794 1.91625 1.89530 1.85762 1.88761 1.89279 1.88938 1.95456 1.92466 1.91327 2.08437 2.10766 2.09014 2.05511 2.14732 2.08037 2.06557 2.11273 2.10456 2.08559 2.08805 2.10946 2.01872 2.05908 2.20538 1.92048 1.95430 1.92730 1.88326 1.89953 1.87735 1.92233 1.95264 1.92810 1.88204 1.89946 1.87760 2.08939 2.08304 2.11063 2.09176 2.08268 2.10841 2.08589 2.09035 2.10694 2.08710 2.08924 2.10676 2.09986 2.08675 2.09650 2.10443 2.08141 2.09733 2.09550 2.08969 2.09783 2.09126 2.09004 2.10161 2.41192 -1.74805 0.32659 -2.54651 0.59854 -0.68665 2.48224 0.64933 -2.47854 -1.54726 2.65538 0.59447 2.42351 0.34297 -1.71795 2.66555 -1.45078 0.57504 -1.30670 0.86015 2.88597 -1.28943 0.87437 2.90434 2.68996 -1.42943 0.60054 0.85377 -2.23937 -2.31891 0.87114 -0.89171 2.21980 2.28124 -0.89044 0.46270 -2.67502 -2.71252 0.43294 3.05160 0.96695 -1.16865 -1.14065 3.05788 0.92229 0.89451 -1.19014 2.95745 -1.01322 1.08114 -3.11052 3.08945 -1.09937 0.99215 1.06863 -3.12019 -1.02867 -1.03114 1.06185 -3.13005 3.07271 -1.11748 0.97380 1.04822 3.14121 -1.05069 0.04197 -3.12678 3.13560 -0.03315 -3.14118 -0.01637 0.04902 -3.10934 0.03839 -3.11710 -3.07431 0.05339 3.10828 -0.00606 -0.06382 3.10502 3.10931 -0.03711 -0.00438 3.13238 3.12426 -0.00380 -0.00342 -3.13148 -0.02780 3.12705 3.13084 0.00250 0.02514 -3.12282 3.13907 -0.00889 0.02584 -3.13479 -3.11087 0.01168 -0.03600 3.13102 3.09192 -0.02426 -0.00980 -3.13227 3.11846 -0.00400 0.02531 3.14131 -3.10986 0.00614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.006980 0.001478 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.545656e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 9 14 12 13 14 6 7 8 10 11 14 9 25 26 15 27 28 16 29 30 31 32 12 17 13 18 19 20 33 34 35 36 37 38 21 39 22 40 23 41 24 42 23 43 24 44 45 46 1.919 1.8408 1.8344 1.8408 1.7009 1.483 1.4868 1.4864 1.4519 1.457 1.4039 1.5424 1.104 1.1163 1.5409 1.1196 1.1064 1.5408 1.1193 1.1051 1.1014 1.1011 1.4157 1.4148 1.4195 1.4151 1.4108 1.4101 1.1041 1.1051 1.1062 1.1038 1.1053 1.1061 1.4106 1.0938 1.4123 1.0908 1.4126 1.0946 1.4126 1.0947 1.4164 1.095 1.413 1.0948 1.095 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 9 12 6 6 7 10 10 11 4 4 4 9 9 25 4 4 4 15 15 27 4 4 4 16 16 29 1 1 1 6 6 31 5 5 12 5 5 13 2 2 10 2 2 11 1 1 3 7 7 7 33 33 34 8 8 8 36 36 37 10 10 21 11 11 22 12 12 23 13 13 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 14 13 7 8 8 11 14 14 9 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 6 31 32 31 32 32 12 17 17 13 18 18 10 19 19 11 20 20 3 5 5 33 34 35 34 35 35 36 37 38 37 38 38 21 39 39 22 40 40 23 41 41 24 42 42 23 43 43 24 44 44 21 45 45 22 46 46 106.8589 96.0779 113.0849 113.9346 114.1203 114.8165 122.21 122.9492 109.3981 109.7086 111.9111 108.7336 110.43 106.5785 113.1323 111.2479 107.592 109.8074 108.4546 106.3134 112.7478 111.4132 107.6015 109.7916 108.5927 106.4328 108.1407 108.4454 108.2593 112.0019 110.2653 109.6269 119.4234 120.7609 119.7575 117.7478 123.0301 119.2 118.3477 121.0517 120.5819 119.4929 119.6405 120.8618 115.6627 117.9859 126.351 110.036 111.9759 110.4245 107.9024 108.835 107.5632 110.1421 111.8792 110.4708 107.8327 108.8298 107.5795 119.7118 119.3516 120.9295 119.8471 119.329 120.8051 119.5117 119.7697 120.7181 119.5807 119.7056 120.709 120.3132 119.5616 120.1208 120.5747 119.2582 120.166 120.0641 119.7307 120.1961 119.8221 119.7508 120.411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 13 13 12 12 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 11 11 14 14 10 10 14 14 10 10 11 11 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 17 17 5 5 12 12 5 5 18 18 5 5 13 13 2 2 10 10 2 2 11 11 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 17 17 43 43 18 18 44 1 1 1 1 1 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 14 14 12 12 13 13 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 31 32 3 5 10 19 11 20 9 25 26 9 25 26 15 27 28 15 27 28 16 29 30 16 29 30 12 17 12 17 13 18 13 18 1 3 1 3 1 31 32 1 31 32 1 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 2 19 2 19 21 39 21 39 2 20 2 20 22 40 22 40 23 41 23 41 24 42 24 42 23 43 23 43 24 44 24 44 21 45 21 45 22 46 22 46 19 45 19 45 20 46 20 138.2155 -100.1255 18.7496 -145.8829 34.3344 -39.3475 142.2162 37.2089 -142.0031 -88.6281 152.1745 34.0905 138.902 19.7046 -98.3795 152.7582 -83.0839 32.985 -74.8625 49.2954 165.3643 -73.8974 50.0763 166.3846 154.1312 -81.8951 34.4133 48.9226 -128.2953 -132.8189 49.9631 -51.0963 127.1797 130.6596 -51.0643 26.4315 -153.3253 -155.4522 24.7909 174.8797 55.4411 -66.928 -65.322 175.2394 52.8703 51.2831 -68.1554 169.4754 -58.0328 61.9671 -178.1982 177.0259 -62.9742 56.8605 61.2448 -178.7553 -58.9205 -59.1013 60.8191 -179.358 176.0353 -64.0443 55.7786 60.0425 179.9629 -60.2143 2.4052 -179.1509 179.6515 -1.9047 -179.9761 -0.9376 2.8152 -178.1463 2.1985 -178.5993 -176.1457 3.0564 178.0955 -0.3396 -3.6524 177.9125 178.1517 -2.1269 -0.2497 179.4718 179.0041 -0.2196 -0.1969 -179.4206 -1.5954 179.1636 179.3816 0.1406 1.438 -178.9255 179.8496 -0.5139 1.4829 -179.6122 -178.2359 0.669 -2.0596 179.3963 177.1561 -1.388 -0.5631 -179.4629 178.6736 -0.2261 1.4485 179.9828 -178.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.4116999999997 AuxInfo=1/0/N:15,16,7,8,21,22,23,24,17,18,19,20,6,9,10,11,12,13,14,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:46SSS1NNCCCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s5;s5;s2s10;s2s11;s1s3s5;s7;s8;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.049581 0.000000 3.020117 5.812481 0.000000 4.052856 7.203761 6.047009 0.000000 2.609366 3.169388 2.671108 5.709452 0.000000 2.739454 6.476186 5.129496 1.459948 4.756201 0.000000 4.514584 6.512502 6.374783 1.463399 5.553483 2.402616 0.000000 5.140578 8.328697 7.356488 1.463286 7.021067 2.402764 2.402634 0.000000 1.807970 5.487895 3.758134 2.441951 3.384273 1.523479 2.842971 3.750014 0.000000 3.434867 2.794521 3.541844 6.887250 1.445047 5.808947 6.729302 8.104190 4.587306 0.000000 3.468500 2.794419 3.536621 5.516849 1.445251 4.889117 5.020188 6.885781 3.524981 2.494358 0.000000 4.476722 1.769166 4.898765 7.546637 2.504568 6.551568 7.174233 8.703899 5.450456 1.403934 2.957156 0.000000 4.505024 1.769297 4.894313 6.200795 2.504511 5.675727 5.441664 7.475321 4.508563 2.956998 1.403645 2.715601 0.000000 1.750809 4.479523 1.666468 5.156838 1.370051 4.106519 5.335397 6.450574 2.718180 2.442405 2.442621 3.714529 3.714541 0.000000 5.966636 7.651627 7.540075 2.460976 6.849031 3.757568 1.519306 2.881426 4.220853 8.076451 6.135585 8.473624 6.463499 6.655995 0.000000 5.347262 9.248174 7.502428 2.460905 7.580780 2.857278 3.759465 1.519252 4.253910 8.618736 7.692907 9.370775 8.448468 6.782894 4.277843 0.000000 3.837155 4.070996 3.528604 7.702848 2.474904 6.491050 7.759683 8.868955 5.321161 1.412986 3.754108 2.401198 4.351301 2.882161 9.153388 9.173465 0.000000 3.894849 4.071032 3.518313 5.125801 2.475081 4.794993 4.600081 6.567745 3.398959 3.754233 1.413079 4.351717 2.401098 2.882191 5.490456 7.401065 4.849800 0.000000 5.550863 2.704794 5.917542 8.804168 3.786500 7.732197 8.473625 9.891560 6.712599 2.443310 4.351623 1.408117 4.012447 4.866344 9.797636 10.495596 2.762792 5.731219 0.000000 5.594854 2.704860 5.910767 6.488504 3.786654 6.268281 5.473957 7.732908 5.206386 4.351528 2.443251 4.012428 1.408235 4.866654 6.206513 8.871508 5.730766 2.762867 5.198368 0.000000 5.053636 4.558317 4.847854 8.936638 3.770594 7.681196 8.971708 10.035596 6.608120 2.459971 4.927231 2.793498 5.257824 4.268944 10.386761 10.319441 1.397939 6.114979 2.394587 6.611810 0.000000 5.120163 4.558301 4.836616 5.482778 3.770830 5.492548 4.653997 6.870371 4.291594 4.927343 2.460025 5.258178 2.793401 4.269172 5.203327 7.889341 6.114894 1.398050 6.612256 2.394525 7.307117 0.000000 5.798069 4.020468 5.902548 9.433225 4.284748 8.237598 9.290559 10.503939 7.216352 2.840345 5.170498 2.435649 5.123836 5.094400 10.678005 10.932752 2.409092 6.488408 1.390056 6.390033 1.384703 7.523433 0.000000 5.858122 4.020519 5.892871 6.164032 4.284931 6.192141 5.106421 7.453122 5.121035 5.170460 2.840327 5.123987 2.435680 5.094694 5.592220 8.615592 6.488032 2.409154 6.390247 1.390069 7.523101 1.384603 7.483428 0.000000 2.874680 7.261498 5.153270 2.113910 5.238904 1.095384 3.362877 2.677776 2.115454 6.235903 5.596278 7.115725 6.511377 4.354185 4.567751 2.498606 6.704669 5.497964 8.227257 7.206128 7.875652 6.312590 8.569010 7.122468 0.000000 2.913315 6.155801 5.685690 2.117879 4.876020 1.098614 2.702422 2.656486 2.169328 5.727467 5.046290 6.295858 5.626135 4.429523 4.116597 3.206402 6.440701 5.215753 7.384272 6.264780 7.509268 5.906299 7.933048 6.397234 1.773695 0.000000 4.633707 6.104746 6.815900 2.135095 5.607573 2.680021 1.097093 2.715784 3.225608 6.617515 5.087458 6.884394 5.282307 5.566327 2.156816 4.120261 7.697440 4.941781 8.109460 5.334187 8.807746 5.010692 8.991772 5.208715 3.707011 2.514562 0.000000 4.173315 5.831612 5.647448 2.123987 4.782263 2.694035 1.092806 3.366011 2.499051 6.032717 4.102947 6.499318 4.577082 4.658772 2.070466 4.577729 7.118651 3.555249 7.852892 4.573140 8.369269 3.569669 8.693300 4.110661 3.679539 3.118409 1.770029 0.000000 5.340856 8.127085 7.842641 2.132073 7.177640 2.729021 2.660082 1.097255 4.128923 8.130008 7.045167 8.585795 7.469995 6.749064 3.235833 2.151758 8.932443 6.911370 9.701690 7.735234 10.008755 7.206971 10.361488 7.614628 3.129880 2.518628 2.508376 3.694064 0.000000 6.083369 9.032645 8.087764 2.113549 7.804283 3.358971 2.685408 1.094789 4.549975 8.955348 7.522063 9.529285 8.068604 7.265584 2.535343 2.098673 9.780218 7.051344 10.759894 8.159354 10.980178 7.167406 11.430438 7.733825 3.653558 3.686944 3.122937 3.664612 1.768909 0.000000 2.330269 4.676742 4.065207 2.743777 3.043199 2.165204 2.546356 4.097871 1.087610 4.268418 2.803174 4.924039 3.601040 2.831459 3.918227 4.910286 5.249661 2.721768 6.252743 4.184433 6.511300 3.469912 6.942514 4.137178 3.034831 2.503317 2.777818 1.936770 4.334790 4.797544 0.000000 2.414848 6.135913 3.409803 2.692487 3.715702 2.173347 3.191963 4.055139 1.094976 5.045657 3.792986 6.037835 4.939850 2.855490 4.319355 4.432623 5.693923 3.299720 7.331425 5.539023 7.050013 4.155057 7.772548 5.215132 2.478028 3.084512 3.859013 2.719980 4.670309 4.698970 1.784174 0.000000 6.209978 8.285367 7.459729 2.659404 7.141756 4.030992 2.178295 3.125488 4.405794 8.460158 6.461144 8.992232 6.956319 6.801849 1.095516 4.278567 9.467301 5.623787 10.351998 6.709125 10.762506 5.333560 11.164125 5.929282 4.672145 4.628003 3.078289 2.501850 3.777597 2.620989 4.265900 4.233282 0.000000 6.637926 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9.919228 8.816811 9.251488 8.954192 6.869844 5.585916 8.105727 9.281949 9.861226 6.747554 7.044955 8.178629 6.904521 5.018992 5.253913 0.000000 4.920125 5.746013 6.542964 6.640579 4.659860 6.172743 6.368459 8.112860 4.918684 3.433795 5.694707 3.912201 6.202509 5.157689 6.742122 8.657701 2.170899 6.532462 3.443005 7.417280 1.094959 7.698847 2.182106 8.099612 7.022608 6.208339 7.140788 5.374715 8.666536 8.552309 4.053251 5.305536 6.193726 7.794868 6.808893 8.390157 8.470870 9.759517 2.513030 6.484766 4.353941 7.981169 0.000000 7.060672 5.746509 4.798694 9.824015 4.688647 8.974409 10.855507 10.522440 7.753346 5.709616 3.434401 6.188477 3.906489 5.223984 11.466944 9.765056 6.549214 2.169074 7.382300 3.438408 7.693066 1.094842 8.065588 2.179488 8.739208 9.630877 11.730583 10.496742 11.040415 11.375625 8.173359 7.080651 10.764546 11.984095 12.281978 9.440512 8.942614 10.525869 6.516241 2.506163 7.936612 4.350218 8.455798 0.000000 6.064080 5.007007 7.857721 6.326579 5.373634 6.400353 5.961361 7.685957 5.249041 3.921973 6.114046 3.431061 6.035627 6.249797 5.755330 8.142537 3.444021 7.217487 2.174542 7.105521 2.182977 8.136964 1.095036 8.099518 7.305673 6.726313 6.906605 5.209965 8.485484 7.863722 4.270248 5.329628 4.939064 6.701107 5.797597 7.608057 8.214733 9.196613 4.355274 7.538318 2.514803 7.331747 2.516617 9.052689 0.000000 7.954789 4.993257 6.338503 9.716544 5.385932 9.209013 10.790570 10.251839 8.056226 6.125652 3.930571 6.022340 3.431100 6.272800 11.111004 9.289346 7.254021 3.446786 7.091519 2.174757 8.169871 2.182261 8.103094 1.095027 8.981973 10.075434 11.758142 10.608608 10.943881 10.949417 8.435300 7.142214 10.292569 11.473011 11.984073 8.737142 8.635328 9.956161 7.585993 4.352997 7.306725 2.515106 9.099277 2.517515 8.993668 0.000000 0.2578510 0.1306260 0.1240220 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= 293 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 98470 LenC2= 17052 LenP2D= 50671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.10D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 297 297 297 297 297 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2038.92924472480 -2039.03738382489 -0.108139100087 -2038.91755283757 0.119830987320 -2037.70215319674 1.215399640824 -2037.70226926630 -0.000116069555 -2034.66109149462 3.041177771681 -2038.54147075515 -3.880379260530 -2038.51219364062 0.029277114530 -2039.36212979141 -0.849936150790 -2039.39333733864 -0.031207547231 -2039.41679242646 -0.023455087821 -2039.41962946466 -0.002837038202 -2039.42011700716 -0.000487542495 -2039.42037556990 -0.000258562746 -2039.42040970429 -0.000034134390 -2039.42041425193 -0.000004547634 -2039.42041600611 -0.000001754183 -2039.42041617767 -0.000000171556 -2039.42041620695 -0.000000029284 -2039.42041620857 -0.000000001624 -2039.42041620898 -0.000000000406 -2039.42041620895 0.000000000027 -2039.42041620898 -0.000000000031 -2039.42041621 23 2.033511959898e+03 -9.830792672594e+03 3.243117396544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296697. IVT= 307546 IEndB= 307546 NGot= 4160749568 MDV= 3028204532 LenX= 3028204532 LenY= 3028109227 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.74821532e-01 -4.81893575e-01 -5.53884744e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 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 1 -0.005290152 0.060250537 -0.023749976 0.002230596 -0.011575660 -0.029444179 -0.000514157 0.004080783 0.012316687 0.001983957 -0.003062720 0.003751818 0.042210349 -0.051784613 -0.032608206 0.007477949 0.005820325 0.012197488 -0.008691404 -0.016483306 0.012919154 -0.012834779 0.009622145 0.013009023 -0.011737988 -0.021635117 -0.001971129 -0.005635139 0.011317466 0.013445096 -0.006073908 0.009423068 0.016321671 0.011329905 0.007551737 -0.003305080 -0.005713119 -0.011281780 0.001545587 0.000353616 0.006558434 0.031337366 -0.006348382 -0.010770422 -0.006725255 -0.006687039 0.010858618 -0.004865190 -0.003588941 0.007105451 0.006847070 -0.004577843 0.003325855 0.008177802 -0.001774971 -0.008028312 -0.003457799 0.005691887 0.000262791 -0.005725274 -0.002110785 0.008591528 0.007372200 -0.006706756 0.005006529 0.008785034 0.013579381 0.002720633 -0.008226751 -0.003816749 -0.016135400 -0.003910359 -0.004698219 0.004512985 0.000024557 0.006810196 0.002545828 -0.012805418 0.005203938 0.000616128 -0.013824207 0.008534685 0.003761790 0.003210152 0.003019692 -0.000900104 -0.014707066 -0.000545406 -0.008210758 0.000822897 -0.002255700 -0.008853951 0.000095266 -0.002979339 0.000644422 0.004415945 -0.001370380 0.002928242 0.005052640 -0.006296677 0.000384728 -0.002712346 0.001875259 -0.006420288 -0.001125067 0.001351408 -0.001410313 0.005608923 0.003920165 0.005197120 -0.000171044 -0.006002892 0.002238533 -0.002513140 -0.006951295 -0.000815336 0.005511136 0.002338005 0.008349636 0.003117127 -0.001129360 -0.005853606 -0.002899625 0.004763906 0.000179821 -0.004608375 0.001408992 0.004943323 0.003070666 -0.003683459 -0.000448911 0.004904243 0.005409482 0.001076466 -0.003358082 -0.001478527 -0.006204323 -0.001145982 0.060250537 0.011444050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2039.48558306887 -2039.48560398142 -0.000020912556 -2039.48560384877 0.000000132646 -2039.48560406374 -0.000000214963 -2039.48560409218 -0.000000028444 -2039.48560410055 -0.000000008365 -2039.48560410187 -0.000000001329 -2039.48560410197 -0.000000000092 -2039.48560410188 0.000000000082 -2039.48560410 9 2.031835329142e+03 -9.836872438625e+03 3.247471983894e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1147296697. IVT= 307546 IEndB= 307546 NGot= 4160749568 MDV= 3028204532 LenX= 3028204532 LenY= 3028109227 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V -88.113916 -88.092964 -88.043624 -14.072367 -13.988002 -10.003809 -9.971636 -9.967149 -9.957516 -9.954202 -9.928829 -9.927504 -9.926312 -9.925407 -9.924680 -9.922790 -9.921350 -9.921113 -9.919467 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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 46 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 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 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|46 H 1S|2S 0.74110 1.22725 0.97898 1.00676 1.08769 0.84190 1.80115 1.79584 1.79685 0.21065 0.21162 0.21084 0.73139 0.66140 0.68326 0.68408 0.56375 0.48567 0.74106 1.22732 0.97837 1.00674 1.08007 0.88832 1.79980 1.80159 1.79376 0.21077 0.21018 0.21130 0.71607 0.74300 0.64411 0.64561 0.63877 0.41340 0.74105 1.22734 0.97785 1.00860 1.07192 0.88546 1.80210 1.80421 1.78935 0.21126 0.21061 0.21317 0.73210 0.76415 0.57316 0.80465 0.81424 0.29630 1.15937 0.83096 0.82624 0.74835 0.94246 1.17248 0.89951 0.10476 0.36545 0.05028 1.15915 0.83106 0.81064 0.75740 1.14305 0.97038 0.97043 0.39611 0.05189 0.07223 1.17434 0.81419 0.73016 0.64751 0.85998 0.90969 0.85787 0.07100 0.17016 0.10859 1.17436 0.81426 0.73468 0.61504 0.93344 0.87241 0.81351 0.18975 0.14985 0.03245 1.17436 0.81428 0.73448 0.61484 0.78743 0.90255 0.93072 0.07895 0.13427 0.15849 1.17442 0.81403 0.72423 0.78275 0.84961 0.91988 0.84583 0.12854 0.19051 0.20318 1.17436 0.81387 0.75785 0.32811 0.86713 0.90566 0.80217 0.02254 -0.06179 -0.04689 1.17437 0.81396 0.75893 0.33796 0.86769 0.80513 0.89848 0.04372 -0.09408 -0.10281 1.17440 0.81381 0.74039 0.65364 0.81051 0.84194 0.92989 0.14758 0.13225 0.09377 1.17442 0.81384 0.74128 0.66961 0.81127 0.93750 0.82787 0.18119 0.08534 0.10121 1.17464 0.81403 0.76681 0.71341 0.76545 0.80581 0.91422 0.27452 0.26957 0.17740 1.17426 0.81434 0.72727 0.67570 0.92054 0.90411 0.87919 0.23150 0.19130 0.15179 1.17426 0.81435 0.72727 0.67833 0.91692 0.88259 0.90482 0.21010 0.16217 0.19683 1.17439 0.81401 0.75531 0.52503 0.80878 0.87279 0.93197 0.14878 0.18179 0.06725 1.17440 0.81402 0.75872 0.52337 0.79710 0.94726 0.86615 0.19234 0.11835 0.10543 1.17438 0.81405 0.75301 0.54569 0.82117 0.88570 0.90957 0.16547 0.12989 0.07193 1.17438 0.81407 0.75366 0.53354 0.81363 0.91521 0.88844 0.21125 0.10366 0.04876 1.17441 0.81416 0.75488 0.53566 0.82789 0.87472 0.90450 0.20628 0.14599 -0.01554 1.17440 0.81416 0.75553 0.53039 0.81259 0.90338 0.89228 0.20390 -0.02949 0.17463 1.17442 0.81416 0.75530 0.54127 0.81277 0.85336 0.93667 0.15467 0.06419 0.13642 1.17442 0.81416 0.75654 0.53203 0.79834 0.93634 0.86850 0.16563 0.12264 0.06895 0.51469 0.25676 0.51240 0.27693 0.51260 0.29450 0.51772 0.27394 0.51304 0.29485 0.51798 0.27668 0.51152 0.21942 0.50701 0.20319 0.50886 0.26491 0.51228 0.27881 0.50945 0.28374 0.50896 0.26311 0.51198 0.27357 0.50938 0.28444 0.51179 0.21362 0.50769 0.20467 0.51333 0.23168 0.51354 0.23430 0.51448 0.24899 0.51481 0.25036 0.51463 0.24980 0.51488 0.25028 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S S 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 H 0.279835 0.249753 0.072475 -0.099848 -0.162338 -0.343488 -0.329753 -0.330365 -0.632983 0.436994 0.496656 -0.338165 -0.343515 -0.675847 -0.670002 -0.667646 -0.280104 -0.297112 -0.270855 -0.256593 -0.222941 -0.231773 -0.243238 -0.237549 0.228547 0.210672 0.192898 0.208346 0.192112 0.205335 0.269058 0.289799 0.226228 0.208914 0.206818 0.227930 0.214448 0.206177 0.274586 0.287632 0.254988 0.252164 0.236529 0.234825 0.235566 0.234833 0.00000 7.11230000e-02 -5.78282793e-01 -1.69846052e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1808 -1.4698 -4.3171 4.5640 -154.7570 -157.0315 -166.7069 -2.6052 4.2647 -15.5270 4.7415 2.4670 -7.2085 -2.6052 4.2647 -15.5270 155.7094 -16.3831 -293.3062 68.9027 48.0811 -84.8482 101.6491 -35.0892 -66.6746 -11.8876 -4911.1054 -3715.2001 -5177.0672 906.5269 -879.8951 875.8884 546.3875 -823.7413 568.8223 -1507.0728 -1621.9981 -1431.8156 208.1315 -240.6673 211.2710 0 -2039.4856041 4.588E-9 1.307E-5 3.5251757,1.8341572,-5.3593329,-1.936872,3.1706909,-11.543955 C01 [X(C19H22N2S3)] 0.071123 -0.5782828 -1.6984605 @ -0.000005630 -0.000016155 -0.000020083 -0.000009349 -0.000008558 -0.000002902 -0.000004835 -0.000003848 -0.000012679 -0.000009495 -0.000010245 -0.000012434 -0.000064027 -0.000011068 0.000000127 0.000034352 -0.000002624 0.000027308 -0.000002091 0.000021315 -0.000024725 -0.000012540 0.000009109 0.000009969 -0.000018852 0.000019883 0.000026201 0.000022422 -0.000006482 -0.000006958 -0.000006098 -0.000014211 -0.000022429 0.000001652 0.000012741 0.000017422 0.000002592 0.000010992 0.000005504 0.000063433 0.000001854 0.000031183 -0.000007313 0.000002122 0.000017106 0.000003626 0.000005560 0.000005651 0.000009101 0.000003153 -0.000037569 -0.000000700 -0.000005741 -0.000000693 0.000011584 0.000013212 -0.000018159 0.000000087 -0.000007042 0.000008173 -0.000002059 0.000000273 0.000022420 0.000003743 -0.000000624 0.000000091 -0.000013903 -0.000025770 -0.000007770 -0.000004308 -0.000006745 -0.000010225 -0.000002855 0.000010728 -0.000003488 0.000009677 -0.000002426 0.000001351 0.000005664 -0.000006710 0.000006265 0.000004539 0.000005570 0.000006038 0.000004582 0.000009970 0.000002744 0.000005264 0.000004207 0.000000090 -0.000004654 0.000000809 -0.000010588 0.000014579 -0.000002371 0.000001918 -0.000002735 0.000005429 -0.000000084 -0.000002371 0.000003952 0.000008230 -0.000003247 0.000004765 0.000000771 -0.000001225 0.000006565 0.000006319 -0.000003033 0.000004283 0.000003099 0.000001471 0.000008424 0.000005708 0.000000409 -0.000004521 -0.000001180 0.000006872 -0.000005486 -0.000002928 -0.000009097 -0.000004552 -0.000000077 -0.000004968 -0.000001940 -0.000001919 0.000000757 -0.000008188 -0.000005107 0.000001551 -0.000003206 -0.000005571 -0.000005744 -0.000003715 -0.000002410 -0.000006827 -0.000002691 -0.000003709 352.4116999999997 AuxInfo=1/0/N:15,16,7,8,21,22,23,24,17,18,19,20,6,9,10,11,12,13,14,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:46SSS1NNCCCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s5;s5;s2s10;s2s11;s1s3s5;s7;s8;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000072599 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H22N2S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 352.4116999999997 0 1 AuxInfo=1/0/N:15,16,7,8,21,22,23,24,17,18,19,20,6,9,10,11,12,13,14,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:46SSS1NNCCCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s5;s5;s2s10;s2s11;s1s3s5;s7;s8;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13905.inp" -scrdir="/scratch/" chk=000072599-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 000072599 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 32 32 32 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 1 31.9720718 31.9720718 31.9720718 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 1.0078250 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000335 0.000065 0.091451 0.025386 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.855223e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2518.0794754996 308 700 308 99 99 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 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.4116999999997 AuxInfo=1/0/N:15,16,7,8,21,22,23,24,17,18,19,20,6,9,10,11,12,13,14,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:46SSS1NNCCCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s5;s5;s2s10;s2s11;s1s3s5;s7;s8;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.874959 0.000000 2.998867 5.471645 0.000000 4.158535 5.207488 6.707024 0.000000 2.790117 3.020857 2.773953 5.552712 0.000000 2.811542 5.105955 5.405628 1.482976 4.659431 0.000000 4.849873 6.051203 7.670389 1.486764 6.364214 2.477639 0.000000 5.234822 5.984907 7.491904 1.486431 6.588107 2.489432 2.495230 0.000000 1.919044 3.955107 4.495213 2.469310 3.238737 1.542372 3.246375 3.700318 0.000000 3.134704 2.799157 4.067360 5.250399 1.451856 4.597442 5.777930 6.472976 3.057516 0.000000 4.137321 2.824227 3.255701 6.544587 1.457019 5.781060 7.473951 7.418129 4.442659 2.450817 0.000000 4.126270 1.834376 5.218792 5.054736 2.476195 4.795383 5.553938 6.200314 3.376167 1.415698 2.955966 0.000000 4.984009 1.840752 4.517863 6.477449 2.462490 6.010831 7.437543 7.232381 4.754023 2.945088 1.419525 2.732828 0.000000 1.840752 4.150386 1.700887 5.390229 1.403928 4.207786 6.256462 6.362645 3.019943 2.500365 2.513771 3.647944 3.632906 0.000000 6.062266 6.177962 8.780031 2.526801 7.102310 3.801875 1.540865 3.183055 4.288819 6.326523 8.070311 5.775848 7.796776 7.258242 0.000000 5.483668 5.430792 7.210231 2.520828 6.345119 3.160833 3.816417 1.540761 4.037080 6.450348 6.904341 6.086957 6.560240 6.213126 4.297265 0.000000 3.320921 4.124832 4.548560 5.744520 2.492144 5.030565 5.970005 7.111694 3.549800 1.414821 3.603777 2.448301 4.276436 3.095113 6.567226 7.352341 0.000000 4.979236 4.140027 3.190085 7.826540 2.524549 6.941812 8.782239 8.656325 5.649512 3.617554 1.415149 4.275968 2.444946 3.160803 9.449684 8.085697 4.502823 0.000000 5.024259 2.832877 6.481028 5.343155 3.774886 5.352779 5.490673 6.567916 4.057107 2.454988 4.300629 1.410825 3.988635 4.859440 5.421518 6.665829 2.836026 5.548254 0.000000 6.317104 2.818518 5.435843 7.676859 3.769321 7.283641 8.689825 8.291112 6.106621 4.297286 2.461087 3.977220 1.410081 4.853523 8.953332 7.440921 5.567199 2.834108 5.077045 0.000000 4.368749 4.651118 5.947335 5.979340 3.778131 5.543513 5.888758 7.415511 4.181994 2.443336 4.768061 2.817274 5.169940 4.448888 6.237573 7.822406 1.410611 5.726952 2.450723 6.402556 0.000000 6.307242 4.651940 4.383817 8.839015 3.803302 8.062554 9.861368 9.551320 6.821325 4.780957 2.446791 5.158917 2.811716 4.502899 10.421499 8.806237 5.743344 1.412342 6.376515 2.444851 6.862651 0.000000 5.115622 4.142748 6.784679 5.786451 4.278610 5.688717 5.645824 7.156869 4.403782 2.826942 5.051666 2.439086 5.057334 5.177810 5.655829 7.506264 2.452097 6.172006 1.412562 6.199921 1.416375 7.140868 0.000000 6.880178 4.135905 5.372040 8.773969 4.291174 8.211636 9.822865 9.386926 7.017106 5.061919 2.835588 5.047443 2.439307 5.201635 10.204156 8.514932 6.200366 2.453905 6.188235 1.412569 7.164851 1.413038 7.164183 0.000000 3.008126 5.290915 5.121835 2.126531 4.788799 1.103954 3.377846 2.512089 2.165950 5.038672 5.762466 5.285708 6.001837 4.187656 4.637886 2.771413 5.642583 6.823826 6.043788 7.179540 6.339483 7.871205 6.518706 8.025394 0.000000 2.903813 6.061572 5.679092 2.163545 5.234822 1.116321 2.599983 3.097016 2.197067 5.138328 6.484073 5.517854 6.877562 4.595946 4.109005 4.036901 5.298055 7.563793 5.980215 8.193116 5.755561 8.771311 6.076138 9.049129 1.779929 0.000000 5.392400 7.109420 8.252074 2.161125 7.229301 2.954271 1.119596 2.707885 4.019492 6.724389 8.388803 6.611400 8.430012 6.956558 2.190188 4.215198 6.830262 9.651515 6.568395 9.689378 6.765898 10.764804 6.629713 10.783389 3.715223 2.730878 0.000000 4.304360 5.911400 7.230568 2.104533 5.873206 2.516413 1.106444 3.408795 2.883969 5.168646 7.092633 5.096755 7.197204 5.765367 2.162834 4.612579 5.145816 8.368195 4.966031 8.520260 4.992040 9.527185 4.894768 9.597805 3.585440 2.434874 1.781470 0.000000 5.403162 6.878425 7.647208 2.162640 7.119415 2.709919 2.965056 1.119256 4.162281 7.118388 8.018559 7.022241 7.977212 6.682904 3.903675 2.189638 7.669799 9.176699 7.450754 9.056244 8.044376 10.120979 7.936923 10.064344 2.534482 2.987280 2.775491 3.813288 0.000000 6.175122 6.504055 8.519748 2.103402 7.418413 3.404353 2.547273 1.105137 4.518367 7.151476 8.223258 6.719097 7.918702 7.309774 2.735360 2.163580 7.750174 9.513742 6.892538 8.939708 7.882293 10.372506 7.469749 10.113910 3.590193 3.916006 2.665642 3.620469 1.781542 0.000000 2.496663 4.051272 5.163808 2.714651 3.523046 2.205638 2.999273 4.142892 1.101400 2.868993 4.777328 3.063411 5.034797 3.562288 3.856410 4.684988 3.063928 6.030407 3.390704 6.416188 3.366805 7.220460 3.516233 7.388748 3.098021 2.615266 3.875310 2.359983 4.694326 4.761011 0.000000 2.493828 2.993795 4.400410 2.780209 2.827548 2.183511 3.799987 3.785658 1.101073 2.793050 3.768042 2.842623 3.853646 2.921693 4.585854 3.714798 3.694943 5.055411 3.740475 5.151893 4.406367 6.096319 4.424044 6.138140 2.459045 3.104487 4.679587 3.633355 4.419173 4.591245 1.800037 0.000000 5.907553 5.312124 8.468092 2.776620 6.520186 3.953840 2.181492 3.595712 4.064661 5.649169 7.387287 4.926452 7.005561 6.873439 1.104058 4.396465 5.973375 8.790105 4.479687 8.121047 5.591823 9.700094 4.839913 9.409309 4.794549 4.456204 3.106574 2.506004 4.496349 3.279222 3.535282 4.173728 0.000000 6.778393 6.611603 9.388963 2.836627 7.783614 4.277980 2.206788 2.946210 4.961835 7.115246 8.652231 6.482455 8.268903 7.928448 1.105090 3.973851 7.494289 10.035703 6.202822 9.337297 7.234819 10.929001 6.591216 10.618255 4.923455 4.666386 2.573975 3.100615 3.678378 2.162470 4.707720 5.126451 1.786132 0.000000 6.705878 7.015259 9.529295 3.475919 7.827192 4.611829 2.188024 4.158503 5.050469 6.930589 8.859099 6.414158 8.634360 7.983379 1.106155 5.366267 6.975910 10.229591 5.871648 9.816408 6.459958 11.243347 5.880323 11.062619 5.524671 4.715344 2.511801 2.497631 4.735565 3.647237 4.460181 5.467835 1.797519 1.783967 0.000000 5.716850 4.722565 7.368445 2.778865 6.128044 3.583630 3.977478 2.182539 4.105674 6.115005 6.559149 5.533726 6.017442 6.243359 4.133958 1.103769 7.104473 7.802566 6.039796 6.828523 7.490997 8.435431 7.006760 8.001025 3.395295 4.580943 4.596960 4.725194 3.106378 2.500884 4.615738 3.574717 3.982431 3.810142 5.233661 0.000000 4.822959 5.142694 6.266741 2.819220 5.684523 2.908180 4.272215 2.205670 3.661685 6.009901 6.212564 5.831283 6.002398 5.424019 5.000382 1.105328 6.963635 7.299650 6.617109 6.886176 7.618521 8.031877 7.460552 7.843483 2.209358 3.813929 4.693195 4.880453 2.579183 3.100189 4.510754 3.278515 5.031611 4.858266 6.065031 1.785299 0.000000 6.469438 6.356131 8.049781 3.472159 7.352270 4.133438 4.635552 2.188516 5.112970 7.524693 7.829914 7.140068 7.437017 7.178031 5.015095 1.106148 8.450555 8.956762 7.715935 8.206737 8.926996 9.595786 8.585715 9.250849 3.632353 4.899444 4.859340 5.528592 2.505163 2.508171 5.776940 4.793821 5.213106 4.489130 6.039957 1.797220 1.784340 0.000000 3.141485 4.970191 4.084487 6.254489 2.709587 5.328946 6.497162 7.605885 3.931541 2.171415 3.877946 3.435556 4.834301 2.901338 7.272393 7.881425 1.093752 4.511639 3.929645 6.092448 2.184519 5.839964 3.448636 6.524659 5.864162 5.432900 7.245329 5.624253 8.032898 8.326953 3.597063 4.222562 6.791955 8.212885 7.657293 7.758898 7.391105 8.963457 0.000000 4.817812 4.991482 2.647393 8.146316 2.756971 7.109531 9.051464 9.030547 5.836906 3.901893 2.169069 4.840893 3.431524 3.004130 9.847473 8.573098 4.509200 1.090840 6.072768 3.924898 5.813236 2.182343 6.488703 3.445624 6.993044 7.590297 9.851314 8.556039 9.449999 9.940333 6.221894 5.423344 9.261824 10.492577 10.581448 8.403748 7.734629 9.458338 4.253433 0.000000 5.925668 2.966663 7.381056 5.598834 4.647799 5.867584 5.709015 6.693931 4.729299 3.443477 4.980114 2.173047 4.377480 5.772118 5.353604 6.723149 3.930400 6.241821 1.094609 5.279086 3.447219 6.904953 2.184753 6.502699 6.542795 6.576970 6.812481 5.339167 7.669026 6.872768 4.091133 4.300748 4.307851 6.019702 5.797151 5.960355 6.813006 7.710771 5.023888 6.884210 0.000000 7.072474 2.935558 6.434790 7.894796 4.633748 7.696956 8.893344 8.410136 6.604554 4.968619 3.448513 4.357802 2.171752 5.752383 8.987825 7.479826 6.260970 3.928332 5.279640 1.094685 6.937731 3.441719 6.521471 2.184726 7.606836 8.674932 9.919228 8.816811 9.251487 8.954192 6.869845 5.585916 8.105728 9.281949 9.861226 6.747554 7.044955 8.178629 6.904521 5.018992 5.253913 0.000000 4.920125 5.746012 6.542964 6.640578 4.659860 6.172743 6.368459 8.112860 4.918683 3.433795 5.694707 3.912201 6.202509 5.157689 6.742121 8.657700 2.170899 6.532462 3.443005 7.417279 1.094958 7.698847 2.182106 8.099611 7.022608 6.208339 7.140788 5.374715 8.666535 8.552309 4.053251 5.305536 6.193726 7.794867 6.808894 8.390157 8.470870 9.759516 2.513030 6.484765 4.353940 7.981169 0.000000 7.060672 5.746510 4.798694 9.824016 4.688647 8.974410 10.855507 10.522441 7.753347 5.709616 3.434401 6.188478 3.906489 5.223984 11.466944 9.765057 6.549214 2.169074 7.382301 3.438408 7.693066 1.094842 8.065588 2.179489 8.739209 9.630878 11.730584 10.496743 11.040416 11.375625 8.173360 7.080652 10.764547 11.984095 12.281979 9.440513 8.942615 10.525870 6.516241 2.506163 7.936612 4.350219 8.455798 0.000000 6.064080 5.007006 7.857720 6.326578 5.373633 6.400353 5.961361 7.685957 5.249040 3.921972 6.114046 3.431061 6.035627 6.249797 5.755330 8.142537 3.444021 7.217486 2.174542 7.105521 2.182977 8.136964 1.095036 8.099517 7.305673 6.726313 6.906605 5.209965 8.485483 7.863722 4.270247 5.329627 4.939064 6.701107 5.797597 7.608057 8.214732 9.196613 4.355274 7.538318 2.514802 7.331746 2.516617 9.052689 0.000000 7.954789 4.993257 6.338504 9.716544 5.385932 9.209014 10.790570 10.251839 8.056226 6.125652 3.930571 6.022340 3.431100 6.272800 11.111004 9.289347 7.254021 3.446786 7.091519 2.174757 8.169872 2.182261 8.103093 1.095028 8.981974 10.075434 11.758143 10.608608 10.943881 10.949417 8.435300 7.142214 10.292569 11.473012 11.984073 8.737143 8.635328 9.956161 7.585993 4.352998 7.306725 2.515106 9.099277 2.517515 8.993667 0.000000 C19H22N2S3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 352.4116999999997 AuxInfo=1/0/N:15,16,7,8,21,22,23,24,17,18,19,20,6,9,10,11,12,13,14,4,5,3,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:46SSS1NNCCCCC3C3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s4;s1s6;s5;s5;s2s10;s2s11;s1s3s5;s7;s8;s10;s11;s12;s13;s17;s18;s19s21;s20s22;s6;s6;s7;s7;s8;s8;s9;s9;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2578509 0.1306260 0.1240220 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= 20100 NPrTT= 98470 LenC2= 17052 LenP2D= 50671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.10D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 295 295 295 296 296 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2039.05021017775 -2038.63393203047 0.416278147280 -2039.01897139612 -0.385039365650 -2038.97267927898 0.046292117138 -2039.46380313328 -0.491123854302 -2039.42872720185 0.035075931435 -2039.46044147750 -0.031714275650 -2039.48535396758 -0.024912490084 -2039.48546864978 -0.000114682201 -2039.48554657463 -0.000077924848 -2039.48555935101 -0.000012776379 -2039.48554517038 0.000014180623 -2039.48554506698 0.000000103406 -2039.48554574952 -0.000000682545 -2039.48554594002 -0.000000190492 -2039.48554613605 -0.000000196035 -2039.48554614061 -0.000000004560 -2039.48554614098 -0.000000000368 -2039.48554614104 -0.000000000065 -2039.48554614110 -0.000000000055 -2039.48554614 20 2.031835813579e+03 -9.836873118786e+03 3.247472283566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1147297205. IVT= 308054 IEndB= 308054 NGot= 4160749568 MDV= 3028204024 LenX= 3028204024 LenY= 3028108719 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= 47586 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 4160748796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1147002812. 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= 47586 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.07D-14 1.00D-09 XBig12= 6.33D+02 1.34D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.07D-14 1.00D-09 XBig12= 2.01D+02 3.54D+00. 138 vectors produced by pass 2 Test12= 2.07D-14 1.00D-09 XBig12= 1.25D+00 1.19D-01. 138 vectors produced by pass 3 Test12= 2.07D-14 1.00D-09 XBig12= 9.53D-04 1.86D-03. 91 vectors produced by pass 4 Test12= 2.07D-14 1.00D-09 XBig12= 1.51D-07 2.45D-05. 11 vectors produced by pass 5 Test12= 2.07D-14 1.00D-09 XBig12= 1.99D-11 2.85D-07. 3 vectors produced by pass 6 Test12= 2.07D-14 1.00D-09 XBig12= 3.87D-15 7.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 657 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.086 50.302 261.761 -29.228 12.849 249.064 571.035 163.611 545.162 -46.191 72.357 501.236 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4580.300S Wed Jun 7 16:24:15 2017 -88.11388 -88.09299 -88.04363 -14.07237 -13.98797 -10.00382 -9.97164 -9.96714 -9.95751 -9.95418 -9.92882 -9.92750 -9.92631 -9.92540 -9.92468 -9.92280 -9.92136 -9.92111 -9.91947 -9.91881 -9.91739 -9.91608 -9.88388 -9.88024 -7.71514 -7.69373 -7.64568 -5.73810 -5.73361 -5.72430 -5.71729 -5.71123 -5.70373 -5.66891 -5.66307 -5.65591 -0.91458 -0.83646 -0.80363 -0.79834 -0.74774 -0.73692 -0.70976 -0.69976 -0.69475 -0.68661 -0.67494 -0.65590 -0.63879 -0.61730 -0.58994 -0.57848 -0.56024 -0.55867 -0.55232 -0.53975 -0.51279 -0.50628 -0.50293 -0.44911 -0.44577 -0.43778 -0.43459 -0.43170 -0.42430 -0.41495 -0.40749 -0.40114 -0.39583 -0.39194 -0.38997 -0.38213 -0.37327 -0.36146 -0.35495 -0.34637 -0.34339 -0.33938 -0.33466 -0.33422 -0.32843 -0.32278 -0.32061 -0.31620 -0.30953 -0.30785 -0.30668 -0.29382 -0.28899 -0.28040 -0.27089 -0.26241 -0.24377 -0.23864 -0.21471 -0.20489 -0.19626 -0.17483 -0.16083 -0.08618 -0.05817 -0.05466 -0.04888 -0.04658 -0.01068 0.00725 0.01214 0.01836 0.07311 0.07869 0.08447 0.08516 0.09140 0.09612 0.10256 0.10800 0.11075 0.11703 0.11933 0.12140 0.12481 0.12868 0.13267 0.13636 0.13885 0.13993 0.14389 0.15441 0.15588 0.16293 0.16661 0.16940 0.17654 0.18082 0.18710 0.19036 0.19390 0.19735 0.20124 0.21077 0.21248 0.21894 0.22057 0.22488 0.23002 0.24268 0.24986 0.25142 0.26299 0.26380 0.26511 0.26899 0.27443 0.28450 0.28982 0.29593 0.29992 0.30476 0.30975 0.31459 0.32126 0.32659 0.32959 0.33226 0.34091 0.34240 0.34338 0.34976 0.35555 0.35855 0.36211 0.36906 0.37233 0.37520 0.38183 0.38800 0.39119 0.39866 0.40282 0.40674 0.40949 0.41759 0.42196 0.42494 0.43444 0.43761 0.44292 0.44544 0.44998 0.45504 0.46327 0.46736 0.46978 0.48893 0.49064 0.50287 0.50455 0.52054 0.52465 0.54495 0.55157 0.56759 0.56937 0.58108 0.59345 0.59588 0.60186 0.60304 0.60875 0.61584 0.63727 0.65534 0.66043 0.67727 0.67890 0.69613 0.70281 0.72211 0.73390 0.74985 0.75327 0.76934 0.80157 0.80447 0.81149 0.82731 0.85153 0.86041 0.88443 0.88949 0.90140 0.90802 0.91353 0.92173 0.92936 0.93600 0.93817 0.94602 0.96612 0.96970 0.98858 0.99838 1.01041 1.02665 1.03584 1.05148 1.05924 1.06635 1.08823 1.09174 1.10082 1.11175 1.11894 1.12587 1.13949 1.14613 1.16726 1.18562 1.19006 1.19617 1.20342 1.24593 1.26729 1.28027 1.30013 1.30977 1.36280 1.40291 1.43355 1.47150 1.50669 1.53100 5.13032 5.13501 5.14233 5.16254 5.17419 5.20154 5.20873 5.23793 5.26817 7.39495 7.49650 7.50174 22.26977 22.34183 22.44039 22.49270 22.51183 22.54613 22.55265 22.55766 22.55890 22.57286 22.63104 22.63741 22.64439 22.65250 22.65924 22.66074 22.67856 22.75847 22.77280 31.52590 31.53714 191.62677 191.75672 191.76765 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S S S 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 H 0.279704 0.249639 0.072535 -0.099735 -0.162494 -0.343661 -0.329815 -0.330348 -0.632725 0.436806 0.496992 -0.338206 -0.343529 -0.675802 -0.670050 -0.667645 -0.279948 -0.297154 -0.270928 -0.256436 -0.222951 -0.231829 -0.243174 -0.237559 0.228563 0.210715 0.192941 0.208357 0.192068 0.205340 0.269045 0.289708 0.226235 0.208934 0.206831 0.227909 0.214441 0.206167 0.274545 0.287607 0.255003 0.252143 0.236530 0.234851 0.235545 0.234837 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 S S S N N C C C C C C C C C C C C C C C C C C C 0.279704 0.249639 0.072535 -0.099735 -0.162494 0.095617 0.071483 0.067060 -0.073971 0.436806 0.496992 -0.338206 -0.343529 -0.675802 -0.028051 -0.019128 -0.005403 -0.009547 -0.015926 -0.004293 0.013579 0.003022 -0.007629 -0.002722 0.00000 7.03006000e-01 1.63755314e+00 2.15387721e-01 3.23086499e+02 5.03022470e+01 2.61760692e+02 -2.92282543e+01 1.28487947e+01 2.49064283e+02 -6.5281 -4.4206 -0.0011 0.0019 0.0022 2.9932 10.7152 16.8817 25.3149 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3598 16.6639 25.2365 32.9536 53.9520 64.9207 67.0541 84.2274 89.5706 102.9447 122.2987 149.6216 155.5210 167.8963 186.1734 213.1689 214.7492 248.7166 253.7118 283.1790 285.8312 308.6171 320.3409 335.4206 358.5160 381.7449 388.5642 401.7782 420.1086 443.1912 444.4670 461.3814 477.0364 493.7385 516.1715 527.7266 581.7842 609.1757 638.4729 647.9375 667.8266 680.0532 715.5438 729.9090 743.3314 755.5423 763.8467 772.1307 791.0420 793.4353 796.9572 860.0791 863.5159 880.0272 909.6461 940.4769 945.7210 981.8514 982.2636 984.1560 986.2323 993.1576 1019.9016 1029.7854 1043.0040 1045.8806 1048.0288 1073.8187 1075.5864 1084.5894 1095.9400 1121.7511 1131.0620 1138.5123 1167.4312 1172.8138 1176.5548 1205.7567 1216.9050 1225.0898 1235.5629 1257.1204 1276.9451 1279.9678 1291.4949 1295.7856 1301.5862 1355.4022 1363.2495 1372.9298 1373.8658 1380.0550 1386.2208 1386.7379 1425.2661 1430.5124 1442.6158 1449.2231 1460.4787 1462.6860 1464.4051 1469.3293 1478.3007 1481.2036 1485.5643 1491.0049 1574.0838 1582.5330 1586.2053 1598.6252 2857.0261 2865.2479 2895.5367 2981.6873 2983.0603 3020.8713 3035.8897 3036.9507 3055.6623 3074.1305 3076.1539 3089.6909 3092.8913 3123.6249 3137.7349 3138.0005 3149.6611 3151.3023 3162.7984 3168.1546 3174.9420 3194.4831 4.3395 3.7861 4.3348 6.2903 3.3726 5.1121 4.2273 2.0978 5.7299 4.1148 2.2576 4.5970 3.8684 2.6886 2.1339 2.4530 2.1317 2.3055 4.5907 2.5434 4.2113 3.6525 3.5164 4.5804 8.6650 6.8966 5.6813 4.3709 10.0606 2.8799 3.2223 4.0293 2.7927 7.4817 4.2499 5.0328 6.0781 7.2834 6.3206 5.9351 6.9198 6.7419 4.4919 3.9557 2.6482 1.2682 1.3722 1.2271 3.5964 1.2248 1.1880 1.3537 1.5091 5.1187 1.8857 1.4090 1.4060 2.1891 2.1708 1.3281 2.1988 1.4769 5.2807 2.9244 3.5126 2.7225 3.0657 2.8658 1.8701 2.1167 1.6650 1.6881 1.7179 1.4825 1.8067 1.0777 1.2953 2.2546 1.3640 2.1678 1.6291 1.9478 1.8317 1.1328 1.2307 2.7752 1.2638 1.3234 1.3314 10.3804 1.3526 10.9130 1.2375 1.2335 2.2175 2.2560 1.1195 2.2488 1.0586 1.0571 2.4960 1.0594 1.0581 1.0664 1.0658 1.0758 6.6643 6.4838 7.1420 6.7122 1.0717 1.0715 1.0710 1.0356 1.0357 1.0878 1.0872 1.0575 1.0891 1.0988 1.0980 1.1004 1.1003 1.1095 1.0856 1.0859 1.0904 1.0917 1.0953 1.0986 1.1003 1.0951 0.0003 0.0006 0.0016 0.0040 0.0058 0.0127 0.0112 0.0088 0.0271 0.0257 0.0199 0.0606 0.0551 0.0447 0.0436 0.0657 0.0579 0.0840 0.1741 0.1202 0.2027 0.2050 0.2126 0.3036 0.6562 0.5922 0.5054 0.4157 1.0462 0.3333 0.3751 0.5054 0.3744 1.0746 0.6671 0.8258 1.2121 1.5925 1.5181 1.4681 1.8183 1.8370 1.3550 1.2417 0.8621 0.4265 0.4717 0.4310 1.3259 0.4543 0.4446 0.5900 0.6630 2.3356 0.9193 0.7343 0.7409 1.2434 1.2340 0.7579 1.2601 0.8583 3.2364 1.8272 2.2514 1.7546 1.9839 1.9470 1.2747 1.4670 1.1783 1.2515 1.2948 1.1322 1.4508 0.8734 1.0565 1.9313 1.1900 1.9169 1.4653 1.8136 1.7598 1.0935 1.2095 2.7454 1.2614 1.4324 1.4578 11.5282 1.5042 12.2458 1.4010 1.3976 2.6540 2.7200 1.3727 2.7827 1.3304 1.3326 3.1537 1.3476 1.3624 1.3785 1.3858 1.4091 9.7288 9.5672 10.5874 10.1066 5.1542 5.1828 5.2907 5.4248 5.4300 5.8488 5.9040 5.7466 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