Gaussian 09 GINC-KIMIK2025 CBGUSER 000082422 EM64L-G09RevD.01 12-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 513.8638999999998 0 1 AuxInfo=1/0/N:30,31,33,29,27,32,28,25,24,23,21,16,26,22,19,14,20,18,17,15,1,13,8,11,12,7,9,10,6,5,2,4,3/E:(24,25)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,24.1,25.1,27.1,28.1/rA:45ClSSSOOOOO1O1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s3;s3;s4;s4;;s13;s2s14;;s2s16;s5s15s16;s17;s6s14;s20;s13s21;s19;s16;s23s24;s1s19;s21;s22;s23;s27;s28s30;s26;s29s32;s13;s24;s25;s27;s28;s29;s30;s31;s32;s33;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30842.inp" -scrdir="/scratch/" chk=000082422.chk nprocshared=4 mem=7GB #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 000082422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 32 32 32 16 16 16 16 16 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 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 3 4 4 4 4 5 6 7 8 13 13 13 14 14 15 16 16 16 17 19 19 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 32 33 26 15 17 5 7 9 10 6 8 11 12 18 20 44 45 14 22 34 15 20 18 17 18 24 19 23 26 21 22 27 28 25 29 25 35 36 32 30 37 31 38 33 39 31 40 41 33 42 43 1.7371 1.7003 1.7355 1.6397 1.6306 1.4511 1.4512 1.6427 1.6306 1.4511 1.4512 1.3475 1.3423 0.9859 0.9859 1.3672 1.3766 1.0112 1.4202 1.3735 1.3724 1.4015 1.436 1.4138 1.4331 1.4167 1.4128 1.423 1.3965 1.4091 1.3994 1.394 1.4039 1.3962 1.0877 1.0884 1.3949 1.3995 1.0862 1.3977 1.0848 1.3955 1.0884 1.3935 1.0868 1.0871 1.3917 1.0879 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 5 7 7 9 6 6 6 8 8 11 3 4 3 4 14 14 22 13 13 15 2 2 14 17 17 18 2 2 16 5 5 15 17 17 23 6 6 14 20 20 22 13 13 21 19 19 25 16 16 25 23 23 24 1 1 19 21 21 30 22 22 31 23 23 33 27 27 31 28 28 30 26 26 33 29 29 32 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 17 7 9 10 9 10 10 8 11 12 11 12 12 18 20 44 45 22 34 34 15 20 20 14 18 18 18 24 24 16 19 19 15 16 16 23 26 26 14 21 21 22 27 27 21 28 28 25 29 29 25 35 35 24 36 36 19 32 32 30 37 37 31 38 38 33 39 39 31 40 40 30 41 41 33 42 42 32 43 43 93.0348 102.8338 108.4055 108.416 107.3735 107.3762 120.9573 102.9811 108.3603 108.3465 107.3743 107.3741 120.9559 125.3576 125.5009 115.3281 115.3292 110.0493 125.3359 124.6148 121.8251 108.1729 130.002 120.2828 111.9232 127.7939 111.8262 118.4922 129.6816 110.2375 128.5426 121.2199 122.4776 124.544 112.9783 118.5552 122.1243 119.3204 125.0349 127.3679 107.5973 107.0684 134.1616 118.77 107.1121 130.2276 122.6603 119.9806 119.1383 120.881 120.8677 120.1432 118.9886 120.8844 120.6605 118.4551 128.4599 111.0888 120.4513 119.1968 120.8277 119.9755 117.549 121.4616 120.9894 120.8401 120.5558 118.6041 120.7812 119.5164 119.7024 121.0427 119.4054 119.552 120.1202 121.7389 118.1409 120.1295 119.8801 119.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 17 17 15 15 7 9 10 5 9 10 8 11 12 6 11 12 3 3 4 4 22 22 34 34 14 14 34 34 13 13 20 20 13 13 15 15 2 2 14 14 18 18 24 24 17 17 24 24 17 17 18 18 2 2 16 16 17 17 26 26 17 17 23 23 6 6 14 14 20 20 27 27 20 20 22 22 13 13 21 21 19 19 29 29 19 19 25 25 16 16 35 35 1 1 19 19 21 21 37 37 22 22 38 38 23 23 39 39 27 27 40 40 26 26 42 42 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 15 15 17 17 5 5 5 7 7 7 6 6 6 8 8 8 18 18 20 20 14 14 14 14 22 22 22 22 15 15 15 15 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 23 23 23 23 26 26 26 26 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 29 29 29 29 25 25 25 25 32 32 32 32 30 30 30 30 31 31 31 31 33 33 33 33 31 31 31 31 33 33 33 33 14 18 16 19 18 18 18 44 44 44 20 20 20 45 45 45 15 16 14 21 15 20 15 20 21 28 21 28 2 18 2 18 6 21 6 21 5 16 5 16 2 19 2 19 5 15 5 15 25 35 25 35 23 26 23 26 25 29 25 29 1 32 1 32 22 27 22 27 13 28 13 28 30 37 30 37 31 38 31 38 24 36 24 36 33 39 33 39 23 36 23 36 33 42 33 42 31 40 31 40 30 41 30 41 32 43 32 43 28 41 28 41 29 43 29 43 -179.9136 -0.0049 0.0096 -179.9916 173.5011 -73.0102 60.0051 -179.5497 66.2086 -65.2951 173.542 60.002 -72.9238 -179.6238 -65.3666 66.1345 -90.0928 89.9967 -89.9945 90.0055 -179.9162 -0.0067 0.0756 179.9851 0.0222 -179.9853 -179.9697 0.0228 -30.216 149.8911 149.8962 -29.9966 179.9887 -0.0113 -0.1116 179.8884 -179.9211 -0.0011 -0.0208 179.8991 -0.0118 179.9893 179.9981 -0.0008 179.9265 0.0085 -0.0848 179.9972 0.0118 -179.7357 -179.9762 0.2763 179.9877 0.0132 -0.0136 -179.9881 0.0173 -179.9902 179.9925 -0.015 -0.0032 179.9893 -179.9775 0.0149 -179.9753 0.001 0.0247 -179.9989 -0.0284 179.9785 179.9909 -0.0022 -179.9787 0.0757 -0.0044 -179.95 -179.9855 0.0057 0.0059 179.9971 -0.0067 179.9294 -179.999 -0.0629 -0.0047 -179.9935 179.9877 -0.0011 -0.0082 -179.9457 179.7421 -0.1954 179.9987 -0.0131 0.005 179.9932 0.0073 -179.9913 179.9534 -0.0453 -0.003 179.9952 -179.9942 0.004 0.0248 -179.9878 -179.9862 0.0013 -0.0036 179.9983 179.9951 -0.0031 -0.0249 179.9877 179.9865 -0.0009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 255 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 143570 LenC2= 21873 LenP2D= 63670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 386 RedAO= T EigKep= 2.91D-04 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Using GEDIIS/GDIIS optimizer. local minimum Step number 92 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00120217 0.00000070 0.00000048 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 3.44769 3.62850 3.46273 5.35948 3.56395 3.01814 3.72700 5.24026 3.44176 3.88627 3.02459 2.39625 2.38813 1.89135 1.89639 2.75595 2.61629 1.95250 3.03801 3.01353 2.92768 2.67245 2.75847 2.69901 2.72051 2.76672 2.71446 2.74131 2.71192 2.67593 2.67774 2.72145 2.70067 2.61648 2.06802 2.06931 2.63662 2.65564 2.06860 2.66104 2.06729 2.63702 2.06949 2.70156 2.06778 2.07148 2.69032 2.06576 2.06810 1.58435 1.95738 2.45992 1.26742 1.85038 1.66617 1.67966 2.69416 1.30476 1.55181 1.41449 1.85794 1.87057 1.69962 1.64871 1.89108 1.84613 1.95196 2.12597 2.20348 1.90693 1.78613 1.94744 1.88493 1.85015 1.95230 2.00607 2.13002 2.14634 1.97856 2.20403 2.10056 2.10139 2.21491 1.96664 2.04158 2.21689 2.02472 2.13356 2.28914 1.85780 1.88490 2.27963 2.11741 1.93615 2.24650 2.10050 2.10454 2.09587 2.08277 2.07714 2.06812 2.13792 2.11231 2.06266 2.10821 2.11593 2.01796 2.14928 2.06549 2.09360 2.12408 2.05208 2.11557 2.11554 2.11434 2.06812 2.10072 2.09567 2.10207 2.08542 2.13519 2.07376 2.07423 2.08873 2.09096 2.10349 2.09336 2.10774 2.08208 -1.87882 0.21610 -0.11984 3.03118 1.64688 -1.26846 0.09578 -2.59183 0.40217 -1.31012 0.71926 0.37326 -1.51409 -0.48014 -0.14252 1.69665 -0.47203 2.64389 -0.70344 2.34829 -1.96483 0.10120 1.11647 -3.10068 -0.05063 3.10057 -3.12868 0.02252 -3.10621 1.14755 1.21465 -0.81477 2.95529 -0.11579 -1.29079 1.92132 2.84471 -0.27464 -1.38807 1.77577 -0.02574 3.10704 -3.12664 0.00615 -2.91128 0.20632 0.18919 -2.97640 -0.01998 3.12553 -3.11758 0.02793 -3.14043 0.00083 0.01119 -3.13073 -0.01525 3.13033 3.12664 -0.01097 0.01610 -3.13033 -3.12583 0.01093 -2.97041 0.11696 0.09195 -3.10386 -0.03153 3.10138 -3.12495 0.00796 -3.09206 0.04248 -0.01083 3.12370 3.13020 -0.01456 -0.00099 3.13743 0.00187 -3.13646 3.13950 0.00117 0.00363 -3.13882 -3.13402 0.00672 0.01564 -3.12930 -3.13004 0.00821 3.13379 -0.00735 -0.00322 3.13883 0.00696 3.14037 -3.12744 0.00596 -0.00282 -3.14099 -3.14125 0.00376 0.00459 -3.13927 -3.13613 0.00319 -0.00020 3.13798 -3.13368 0.00449 -0.00491 3.13891 3.13623 -0.00313 -0.00008 0.00025 -0.00011 0.00020 0.00042 -0.00029 0.00041 0.00038 -0.00012 -0.00029 -0.00029 -0.00004 -0.00011 0.00002 -0.00014 0.00028 -0.00011 -0.00001 -0.00035 0.00015 -0.00040 0.00011 0.00006 -0.00007 0.00006 0.00001 0.00008 -0.00006 0.00013 0.00011 0.00003 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00037 0.00035 -0.00022 0.00009 -0.00016 0.00056 0.00122 -0.00022 -0.00066 -0.00009 0.00001 0.00064 0.00226 -0.00013 0.00020 -0.00007 -0.00005 0.00012 -0.00021 0.00006 0.00021 -0.00001 0.00010 -0.00007 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00006 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-0.00021 -0.00021 -0.00018 -0.00018 0.00032 0.00025 0.00029 0.00021 -0.00062 -0.00025 -0.00009 0.00028 0.00034 0.00030 0.00001 -0.00003 -0.00027 -0.00044 0.00014 -0.00002 -0.00012 -0.00004 -0.00008 0.00001 0.00006 0.00006 0.00006 0.00005 0.00001 0.00006 0.00002 0.00007 0.00014 0.00015 0.00002 0.00002 -0.00015 -0.00014 -0.00008 -0.00007 -0.00014 -0.00013 0.00002 0.00003 0.00007 0.00003 -0.00001 -0.00006 0.00013 0.00005 0.00007 0.00000 0.00004 0.00008 0.00003 0.00007 -0.00009 -0.00002 -0.00011 -0.00004 3.44764 3.62882 3.46260 5.35920 3.56400 3.01809 3.72667 5.24007 3.44202 3.88623 3.02474 2.39628 2.38783 1.89132 1.89639 2.75574 2.61652 1.95255 3.03788 3.01365 2.92763 2.67253 2.75848 2.69894 2.72052 2.76670 2.71450 2.74145 2.71197 2.67600 2.67764 2.72144 2.70067 2.61644 2.06803 2.06930 2.63660 2.65571 2.06861 2.66110 2.06730 2.63702 2.06949 2.70151 2.06778 2.07147 2.69032 2.06576 2.06810 1.58424 1.95755 2.45965 1.26697 1.85041 1.66587 1.67995 2.69454 1.30492 1.55086 1.41437 1.85789 1.87058 1.69951 1.64831 1.89095 1.84606 1.95180 2.12578 2.20376 1.90697 1.78639 1.94824 1.88544 1.85014 1.95217 2.00609 2.13007 2.14627 1.97862 2.20403 2.10050 2.10160 2.21481 1.96652 2.04157 2.21687 2.02475 2.13372 2.28922 1.85759 1.88497 2.27966 2.11733 1.93618 2.24642 2.10055 2.10457 2.09584 2.08277 2.07712 2.06817 2.13789 2.11231 2.06272 2.10815 2.11599 2.01792 2.14927 2.06550 2.09364 2.12402 2.05211 2.11558 2.11549 2.11436 2.06810 2.10073 2.09569 2.10204 2.08543 2.13515 2.07375 2.07428 2.08872 2.09097 2.10350 2.09338 2.10774 2.08207 -1.87851 0.21652 -0.12005 3.03077 1.64554 -1.26927 0.09501 -2.59134 0.40228 -1.31023 0.71809 0.37438 -1.51325 -0.47743 -0.14202 1.69715 -0.47149 2.64430 -0.70482 2.34749 -1.96548 0.10162 1.11460 -3.10149 -0.05112 3.10012 -3.12786 0.02338 -3.10567 1.14787 1.21443 -0.81521 2.95556 -0.11599 -1.28996 1.92167 2.84406 -0.27517 -1.38818 1.77577 -0.02582 3.10715 -3.12679 0.00619 -2.91073 0.20674 0.18981 -2.97590 -0.02018 3.12546 -3.11786 0.02778 -3.14005 0.00118 0.01136 -3.13060 -0.01547 3.13012 3.12646 -0.01114 0.01642 -3.13008 -3.12554 0.01115 -2.97103 0.11671 0.09187 -3.10358 -0.03119 3.10168 -3.12494 0.00793 -3.09233 0.04204 -0.01069 3.12368 3.13008 -0.01460 -0.00107 3.13744 0.00193 -3.13641 3.13955 0.00122 0.00364 -3.13875 -3.13400 0.00679 0.01579 -3.12915 -3.13002 0.00823 3.13364 -0.00748 -0.00330 3.13876 0.00682 3.14024 -3.12742 0.00600 -0.00275 -3.14096 -3.14126 0.00371 0.00472 -3.13922 -3.13606 0.00319 -0.00016 3.13806 -3.13365 0.00456 -0.00500 3.13890 3.13612 -0.00317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002260 0.000211 0.007033 0.001202 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.672983e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 3 4 4 4 4 5 6 7 8 13 13 13 14 14 15 16 16 16 17 19 19 20 21 21 22 23 23 24 24 25 26 27 27 28 28 29 29 30 30 31 32 32 33 26 15 17 5 7 9 10 6 8 11 12 18 20 44 45 14 22 34 15 20 18 17 18 24 19 23 26 21 22 27 28 25 29 25 35 36 32 30 37 31 38 33 39 31 40 41 33 42 43 1.8244 1.9201 1.8324 2.8361 1.886 1.5971 1.9722 2.773 1.8213 2.0565 1.6005 1.268 1.2637 1.0009 1.0035 1.4584 1.3845 1.0332 1.6076 1.5947 1.5493 1.4142 1.4597 1.4283 1.4396 1.4641 1.4364 1.4506 1.4351 1.416 1.417 1.4401 1.4291 1.3846 1.0944 1.095 1.3952 1.4053 1.0947 1.4082 1.094 1.3955 1.0951 1.4296 1.0942 1.0962 1.4237 1.0932 1.0944 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 15 5 5 5 7 7 9 6 6 6 8 8 11 3 4 3 4 14 14 22 13 13 15 2 2 14 17 17 18 2 2 16 5 5 15 17 17 23 6 6 14 20 20 22 13 13 21 19 19 25 16 16 25 23 23 24 1 1 19 21 21 30 22 22 31 23 23 33 27 27 31 28 28 30 26 26 33 29 29 32 2 3 3 3 3 3 3 4 4 4 4 4 4 5 6 7 8 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 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 17 7 9 10 9 10 10 8 11 12 11 12 12 18 20 44 45 22 34 34 15 20 20 14 18 18 18 24 24 16 19 19 15 16 16 23 26 26 14 21 21 22 27 27 21 28 28 25 29 29 25 35 35 24 36 36 19 32 32 30 37 37 31 38 38 33 39 39 31 40 40 30 41 41 33 42 42 32 43 43 90.7768 112.1495 140.9427 72.618 106.0191 95.4642 96.2375 154.364 74.7575 88.912 81.0444 106.4519 107.1755 97.3812 94.4641 108.351 105.7755 111.8391 121.809 126.25 109.2588 102.3378 111.5803 107.9988 106.0056 111.8586 114.9396 122.0409 122.976 113.363 126.2817 120.3532 120.4008 126.9051 112.68 116.9739 127.0182 116.0079 122.244 131.1582 106.4442 107.9968 130.6134 121.3186 110.9333 128.7149 120.3496 120.5813 120.0846 119.3337 119.0114 118.4946 122.4936 121.0264 118.182 120.7914 121.2341 115.6206 123.1448 118.3436 119.9543 121.7008 117.5755 121.213 121.2113 121.1428 118.4946 120.3626 120.0728 120.44 119.4855 122.3373 118.8178 118.8446 119.6753 119.8034 120.5213 119.941 120.7647 119.2942 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0012|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0023|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 7 9 10 5 9 10 8 11 12 6 11 12 3 3 4 4 22 22 34 34 14 14 34 34 13 13 20 20 13 13 15 15 2 2 14 14 18 18 24 24 17 17 24 24 17 17 18 18 2 2 16 16 17 17 26 26 17 17 23 23 6 6 14 14 20 20 27 27 20 20 22 22 13 13 21 21 19 19 29 29 19 19 25 25 16 16 35 35 1 1 19 19 21 21 37 37 22 22 38 38 23 23 39 39 27 27 40 40 26 26 42 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 6 6 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 15 15 17 17 5 5 5 7 7 7 6 6 6 8 8 8 18 18 20 20 14 14 14 14 22 22 22 22 15 15 15 15 20 20 20 20 18 18 18 18 17 17 17 17 18 18 18 18 24 24 24 24 19 19 19 19 23 23 23 23 26 26 26 26 21 21 21 21 22 22 22 22 27 27 27 27 28 28 28 28 25 25 25 25 29 29 29 29 25 25 25 25 32 32 32 32 30 30 30 30 31 31 31 31 33 33 33 33 31 31 31 31 33 33 33 14 18 16 19 18 18 18 44 44 44 20 20 20 45 45 45 15 16 14 21 15 20 15 20 21 28 21 28 2 18 2 18 6 21 6 21 5 16 5 16 2 19 2 19 5 15 5 15 25 35 25 35 23 26 23 26 25 29 25 29 1 32 1 32 22 27 22 27 13 28 13 28 30 37 30 37 31 38 31 38 24 36 24 36 33 39 33 39 23 36 23 36 33 42 33 42 31 40 31 40 30 41 30 41 32 43 32 43 28 41 28 41 29 43 29 -107.6487 12.3817 -6.8663 173.6738 94.3592 -72.6774 5.4876 -148.5008 23.0427 -75.0642 41.2107 21.3864 -86.751 -27.5102 -8.1659 97.2111 -27.0455 151.4838 -40.304 134.547 -112.5764 5.7986 63.969 -177.656 -2.901 177.6495 -179.2603 1.2902 -177.973 65.75 69.5944 -46.6826 169.3255 -6.6345 -73.9566 110.0834 162.9901 -15.7354 -79.5304 101.7441 -1.475 178.0204 -179.1432 0.3522 -166.8043 11.821 10.8396 -170.5352 -1.1449 179.08 -178.6244 1.6004 -179.9332 0.0477 0.6414 -179.3777 -0.8739 179.3547 179.1432 -0.6283 0.9222 -179.3546 -179.0968 0.6264 -170.1921 6.7015 5.2686 -177.8378 -1.8065 177.6958 -179.0464 0.4558 -177.162 2.4337 -0.6207 178.9749 179.3472 -0.8341 -0.0569 179.7617 0.1069 -179.7061 179.88 0.067 0.2079 -179.8409 -179.5663 0.3848 0.8964 -179.2955 -179.3379 0.4703 179.5531 -0.4211 -0.1844 179.8414 0.3989 179.9298 -179.1894 0.3416 -0.1615 -179.9657 -179.9801 0.2156 0.2629 -179.8669 -179.6873 0.1829 -0.0113 179.7929 -179.5467 0.2575 -0.2814 179.8465 179.6926 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 513.8638999999998 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8.142747 6.134887 6.678164 7.724730 6.846276 5.856992 5.032834 2.819656 2.475513 4.277056 1.464084 5.253130 5.973793 6.879297 0.000000 5.586216 4.095102 5.591890 6.653059 3.011406 4.394690 6.799306 7.925231 6.657414 4.912589 5.890595 7.473844 5.249118 4.697919 3.859014 1.428256 2.486571 2.537756 2.899597 4.263688 4.541864 5.141509 2.458972 0.000000 5.369705 4.670449 6.866232 7.216554 4.383803 4.917162 8.101794 8.575951 7.822601 6.008736 6.791208 8.049429 6.447288 5.726661 4.914571 2.423865 2.850151 3.782470 2.522483 5.106547 5.505210 6.309037 1.440127 1.384581 0.000000 1.824439 3.404846 7.610928 5.690104 6.182497 4.635818 8.663193 6.766183 8.149130 5.952741 6.079774 6.884069 7.093429 5.776520 5.007847 3.836499 2.574092 4.996888 1.436430 5.426975 6.597610 7.472808 2.459926 4.330628 3.793990 0.000000 7.781729 5.802310 6.516752 5.385690 4.607276 3.208694 6.327398 6.890968 8.050081 5.981541 4.858860 5.054894 3.656508 3.841183 4.811206 4.713085 5.386976 4.472085 6.172941 2.604584 1.416042 2.485404 6.291081 4.915423 5.705417 7.209886 0.000000 9.053608 6.359664 4.982283 6.121254 4.063949 4.866956 4.296545 7.024416 6.533314 5.237399 4.728584 5.920470 2.525605 3.736355 4.682422 5.525280 6.431447 4.525772 7.624735 3.677808 2.474330 1.416998 7.934738 5.981161 7.182344 8.763802 2.887156 0.000000 4.632444 5.429120 8.738254 7.773513 6.578507 5.831344 9.960372 9.125599 9.485524 7.502963 7.924421 8.683094 8.219435 7.187902 6.415458 4.248495 3.791687 5.706177 2.506727 6.480298 7.199036 8.201424 1.429132 3.749835 2.476473 2.810905 7.369755 9.237655 0.000000 9.130349 6.986440 6.923952 6.561969 5.113345 4.579533 6.576824 7.934534 8.509695 6.759401 5.830452 6.102398 4.199042 4.789129 5.752701 5.710679 6.569070 5.299564 7.405341 3.824784 2.422720 2.829227 7.408592 5.764316 6.635996 8.519672 1.405306 2.486028 8.487277 0.000000 9.680180 7.207680 6.247212 6.859284 4.865955 5.239493 5.692830 7.977632 7.826296 6.430854 5.760992 6.463014 3.746264 4.730856 5.683914 6.047223 7.005336 5.307368 8.034927 4.222523 2.793988 2.416232 8.141988 6.232212 7.301919 9.200471 2.456036 1.408163 9.338914 1.429605 0.000000 2.734354 4.799604 8.946434 6.842026 7.374626 5.714094 10.039261 7.957121 9.466543 7.332514 7.408739 7.933329 8.401772 7.101124 6.374385 4.962344 3.843452 6.240670 2.490299 6.602771 7.702511 8.680272 2.845142 5.155590 4.284862 1.395237 8.147260 9.932134 2.440735 9.449617 10.248991 0.000000 4.080678 5.663558 9.452572 7.809190 7.544473 6.241124 10.629641 9.070413 10.076567 8.019335 8.242463 8.779217 8.904065 7.723898 6.982282 5.127589 4.322221 6.539686 2.885650 7.064682 7.967772 9.004719 2.460179 4.917696 3.762997 2.437273 8.216251 10.144698 1.395452 9.431780 10.309390 1.423658 0.000000 7.589230 4.640324 2.796516 4.739822 3.406894 4.539518 1.835293 5.053703 4.123959 2.819944 2.776358 5.135344 1.033218 2.186984 2.884786 4.884836 5.425968 3.550283 6.829289 3.380000 3.318918 2.162414 7.586587 5.911386 7.167912 7.770431 4.595313 2.894616 8.986248 4.962519 4.263386 9.116290 9.663641 0.000000 6.643083 4.889459 5.498777 7.289428 2.744573 4.971162 6.681691 8.538359 6.661408 5.198208 6.319939 7.994266 5.256255 5.005670 4.257934 2.174596 3.458472 2.757565 3.992865 4.609568 4.558526 4.988617 3.467411 1.094351 2.177760 5.424769 4.809554 5.594161 4.651806 5.411892 5.763304 6.227570 5.900470 5.856439 0.000000 6.320230 5.765058 7.702991 8.218548 5.107069 5.799423 8.955745 9.628884 8.680165 7.000792 7.805414 8.962966 7.299120 6.687201 5.927165 3.428233 3.944897 4.691254 3.500735 5.975069 6.200150 7.021703 2.182337 2.160658 1.095032 4.641798 6.195861 7.754953 2.672187 6.994858 7.718304 4.882299 4.065132 8.024238 2.533108 0.000000 7.518703 5.937774 7.307608 5.467255 5.229132 3.072703 7.241374 7.127751 8.796952 6.567489 5.312755 5.104891 4.502382 4.389430 5.275091 4.832677 5.345429 4.909483 5.894526 2.911246 2.179768 3.473332 5.917138 4.910791 5.449312 6.837396 1.094657 3.981608 6.845190 2.188583 3.460561 7.637217 7.637407 5.494086 4.943584 5.877894 0.000000 9.726378 6.891802 4.752497 6.719174 4.375271 5.760828 3.837012 7.385525 6.227566 5.360630 5.132678 6.564875 2.853537 4.253818 5.090635 6.173583 7.106371 5.009600 8.378105 4.527200 3.473497 2.193461 8.732917 6.677358 7.950852 9.523706 3.981076 1.093964 10.076553 3.478635 2.185456 10.741047 10.991139 2.823442 6.227404 8.531280 5.075556 0.000000 5.727381 6.376998 9.363404 8.694461 7.029072 6.566094 10.618244 10.105092 10.162977 8.282147 8.778463 9.515522 8.856810 7.936401 7.184226 4.853428 4.650445 6.301045 3.490243 7.147725 7.697451 8.710866 2.176018 4.054860 2.673220 3.906004 7.708322 9.633435 1.095129 8.717530 9.610725 3.437946 2.165990 9.635375 4.774547 2.400257 7.149453 10.482584 0.000000 9.882657 7.912111 7.960056 7.436014 6.019293 5.356453 7.639260 8.877602 9.551589 7.815564 6.857788 6.869516 5.292950 5.836907 6.768164 6.487694 7.351870 6.220815 8.055040 4.757559 3.423724 3.923015 7.908689 6.357196 7.094159 9.157880 2.174934 3.463435 8.871875 1.094224 2.186553 9.979474 9.844587 6.049476 5.957153 7.310990 2.534938 4.364991 8.993351 0.000000 10.762889 8.256468 6.917068 7.897298 5.651686 6.329985 6.282645 8.951965 8.473639 7.320226 6.760837 7.429761 4.666835 5.758717 6.670549 7.002682 8.028150 6.235442 9.051018 5.317355 3.890040 3.410828 9.083118 7.087462 8.157990 10.247764 3.438895 2.161631 10.259712 2.181155 1.096181 11.277018 11.279721 5.038020 6.507292 8.487628 4.357330 2.503563 10.463844 2.497038 0.000000 2.815006 5.408759 9.712612 7.171121 8.322131 6.383763 10.755574 8.164755 10.137050 8.011259 7.941716 8.272809 9.161614 7.801244 7.123947 5.941628 4.729018 7.150830 3.470999 7.348929 8.525208 9.505893 3.938277 6.225627 5.377999 2.158195 8.997764 10.798461 3.432726 10.334405 11.144337 1.093154 2.191467 9.856030 7.304313 5.956897 8.460709 11.602986 4.344761 10.868326 12.190141 0.000000 4.912323 6.730459 10.534704 8.747392 8.596348 7.207790 11.723791 10.011013 11.136393 9.107713 9.286098 9.668265 9.972451 8.791605 8.075671 6.192631 5.416566 7.616866 3.979898 8.078462 8.952693 10.032947 3.455501 5.884419 4.644807 3.422931 9.114772 11.150694 2.169633 10.313104 11.250694 2.179259 1.094390 10.746111 6.816976 4.758033 8.466871 12.018670 2.508808 10.655996 12.203226 2.514339 0.000000 8.461955 5.585284 2.397319 6.045775 4.770030 6.581779 1.000858 5.609900 2.748505 3.082572 4.076594 6.710338 3.462234 4.080459 4.113203 6.375823 6.744092 4.988645 8.166104 5.587586 5.782038 4.645680 9.078835 7.509069 8.763863 8.956393 7.084598 5.138617 10.479307 7.403551 6.546039 10.347767 11.046996 2.495221 7.485013 9.668006 7.961468 4.674291 11.201514 8.476927 7.144174 10.987715 12.139344 0.000000 5.960639 4.227272 5.598904 2.306082 6.440734 4.628530 4.965451 1.003528 6.021328 4.151492 2.079086 3.185973 4.236665 3.488747 4.192217 6.387973 5.883410 5.702605 6.915853 4.465701 5.483930 5.322166 8.207461 7.760394 8.548849 7.070160 6.748155 6.493493 9.338865 7.688862 7.564505 8.342713 9.403287 4.284501 8.280840 9.605011 7.131535 6.736612 10.292095 8.687225 8.501518 8.641011 10.392785 4.633775 0.000000 0.1376368 0.0857264 0.0830172 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= 359 359 359 359 359 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 143570 LenC2= 22665 LenP2D= 66300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 386 RedAO= T EigKep= 3.19D-04 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 357 357 357 357 358 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -3076.22501288832 -3075.55008563906 0.674927249265 -3076.50605344742 -0.955967808357 -3073.16522037168 3.340833075734 -3077.18457657878 -4.019356207097 -3077.39062450036 -0.206047921578 -3077.48839171893 -0.097767218570 -3077.49944669116 -0.011054972232 -3077.50135163196 -0.001904940803 -3077.50180442093 -0.000452788970 -3077.50188626382 -0.000081842889 -3077.50188812622 -0.000001862399 -3077.50172985849 0.000158267727 -3077.50175511004 -0.000025251550 -3077.50174916829 0.000005941754 -3077.50175580598 -0.000006637690 -3077.50175599483 -0.000000188856 -3077.50175599743 -0.000000002593 -3077.50175599782 -0.000000000391 -3077.50175599802 -0.000000000203 -3077.50175599795 0.000000000067 -3077.50175600 21 3.071469232170e+03 -1.599439044766e+04 5.477634695484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 470260 IEndB= 470260 NGot= 939524096 MDV= 939219859 LenX= 939219859 LenY= 939070422 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. -8.55938909e-01 -1.00161180e-01 -3.42928647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 16 16 16 8 8 8 8 8 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 0.032767826 0.029695592 0.000801799 -0.010781393 0.065817294 0.009599439 0.017768457 -0.011521193 0.033507935 -0.002764664 -0.025267550 -0.028631589 0.003654974 -0.022083129 0.081914142 0.012663649 -0.045162823 -0.073223603 0.042924529 -0.049664653 0.047451688 -0.005409352 -0.077998179 -0.026254117 -0.135288318 -0.071724422 -0.070788920 0.085227022 0.114959119 -0.086949136 -0.142592322 0.067809175 0.060834926 0.146693038 0.038932666 0.073956628 -0.006652247 0.025622566 -0.009175489 -0.023043643 -0.004207390 -0.000944523 0.026439874 -0.021324380 -0.004551603 -0.001182641 -0.007499951 0.000583893 -0.024778897 -0.014856305 -0.001382223 -0.023165877 0.014744612 -0.003681710 0.036536385 0.025905108 0.000224723 0.012903647 0.017588919 0.001067644 0.027580953 -0.018435161 0.010082075 0.000847115 0.020699861 -0.008639839 -0.016433287 0.007920816 0.001609109 -0.013957441 -0.016398851 -0.000415103 0.030563087 -0.029868019 -0.004538368 -0.042970672 -0.010357550 0.001578966 0.005716400 -0.006771398 0.003403691 -0.001635165 0.005258082 -0.002721228 -0.020117295 0.004733669 0.001794849 0.006922448 -0.018339330 0.008152161 -0.003112793 0.019063736 -0.008352652 -0.001496640 0.006529897 0.000777760 -0.011432866 -0.018576946 -0.001099283 -0.005254117 0.003027605 -0.003895223 0.003764840 -0.003536705 -0.001217126 -0.004365889 -0.001767025 0.000046521 0.000813866 -0.005090069 0.003037640 -0.002556678 0.006058623 -0.002996324 -0.000455227 -0.005709898 -0.000540897 0.005422960 -0.000901683 0.000826696 0.003203296 0.004521389 -0.001659644 0.002671498 0.005350400 0.000361146 -0.005581631 0.001259180 0.000472685 0.000147520 -0.000109901 -0.006024791 -0.000204327 0.001674203 0.005597274 0.146693038 0.035136451 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3077.88618996389 -3077.88608051181 0.000109452079 -3077.88607463156 0.000005880256 -3077.88654324912 -0.000468617568 -3077.88655740119 -0.000014152065 -3077.88649353022 0.000063870969 -3077.88655741849 -0.000063888272 -3077.88656203253 -0.000004614034 -3077.88656209140 -0.000000058879 -3077.88656209447 -0.000000003066 -3077.88656209580 -0.000000001327 -3077.88656209616 -0.000000000358 -3077.88656209643 -0.000000000279 -3077.88656209639 0.000000000042 -3077.88656210 14 3.066874890038e+03 -1.601306581856e+04 5.491790219428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 470260 IEndB= 470260 NGot= 939524096 MDV= 939219859 LenX= 939219859 LenY= 939070422 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.728806 -88.281254 -88.252834 -88.131109 -18.823603 -18.820709 -18.818297 -18.794817 -18.794573 -18.794315 -18.787774 -18.786482 -14.040221 -10.029642 -10.025780 -10.021023 -10.010542 -9.997852 -9.986886 -9.979184 -9.969627 -9.960226 -9.950357 -9.944842 -9.944336 -9.940439 -9.939045 -9.936969 -9.936820 -9.934187 -9.933010 -9.928272 -9.923433 -9.207858 -7.872681 -7.844263 -7.731332 -7.033503 -7.019798 -7.019704 -5.893396 -5.891240 -5.886885 -5.865098 -5.862779 -5.858440 -5.754178 -5.749974 -5.740772 -1.007209 -0.991001 -0.985454 -0.972258 -0.954023 -0.939413 -0.932821 -0.909334 -0.885581 -0.850572 -0.817415 -0.793293 -0.789843 -0.758142 -0.727627 -0.723074 -0.711611 -0.696079 -0.682929 -0.667978 -0.663825 -0.644807 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4.469954 5.207729 5.232690 5.289798 5.394513 13.811060 13.828566 13.815564 13.845345 13.863370 13.843863 13.864293 13.880903 13.888001 16.511887 16.576901 16.484501 29.601821 29.599804 29.850592 34.882264 57.412837 57.408036 57.408288 57.408788 57.417419 57.403587 57.407017 57.405437 57.405719 57.390195 57.398143 57.406068 57.399510 57.399161 57.394239 57.405615 57.391620 57.397088 57.385413 57.383499 80.072447 105.860304 105.860058 105.851505 105.856024 105.842585 105.841686 105.841909 105.836047 495.083753 495.120891 495.452889 562.006347 3.066874890038D+03 PT135524.800S 2017-06-13T06:30:44.000+02:00 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 43 44 45 Cl S S S O O O O O 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 0.012813 0.344907 1.267514 1.265031 -0.472289 -0.468861 -0.567371 -0.573460 -0.483934 -0.483772 -0.491647 -0.485264 -0.461889 0.425690 -0.526670 0.471938 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210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 1 Cl 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74385 1.22399 0.97516 1.00928 1.09463 0.93045 1.80272 1.78189 1.80253 0.22715 0.22888 0.22736 0.92425 0.65844 0.91983 0.94302 0.56185 0.95266 0.74116 1.22714 0.98067 1.00405 1.10399 0.87584 1.79415 1.79351 1.80459 0.21165 0.21155 0.20967 0.64296 0.63787 0.78040 0.45949 0.43534 0.71753 0.74148 1.22667 0.98562 0.99960 1.24120 0.72973 1.78966 1.79937 1.79209 0.21171 0.20937 0.21140 0.58141 0.71899 0.61108 0.33550 0.44934 0.37893 0.74146 1.22670 0.98512 1.00033 1.23794 0.72607 1.79956 1.79038 1.79159 0.20919 0.21144 0.21170 0.72424 0.59318 0.60202 0.40039 0.38983 0.37676 1.13255 0.85909 0.97622 0.88100 1.09512 1.23407 1.02950 0.33416 0.38148 0.28465 1.13256 0.85906 0.97776 0.88141 1.08151 1.18872 1.08712 0.31223 0.39726 0.27644 1.13259 0.85928 0.95772 0.95671 1.04733 1.03443 1.27316 0.44466 0.34257 0.57926 1.13260 0.85926 0.96144 0.95871 1.28705 0.99435 1.07523 0.55816 0.42783 0.36426 1.13289 0.85883 0.98931 1.01939 1.11035 1.09227 1.04954 0.43687 0.41405 0.40111 1.13271 0.85895 0.97034 0.94503 1.22622 1.11260 0.96676 0.46018 0.40595 0.27591 1.13264 0.85905 0.96334 0.93316 1.29787 1.02301 1.00237 0.49140 0.32749 0.39595 1.13288 0.85884 0.98841 1.01724 1.04823 1.16525 1.03643 0.37817 0.47417 0.39419 1.15909 0.83108 0.81490 0.76026 1.01386 1.03659 1.07418 0.22308 0.23404 0.31080 1.17447 0.81381 0.74187 0.47492 0.82095 0.80529 0.86296 0.08640 0.04080 0.02584 1.17458 0.81366 0.71845 0.77985 0.83656 0.85602 0.77794 0.18241 0.10636 0.08227 1.17426 0.81380 0.74866 0.41477 0.86784 0.92003 0.85265 0.00450 -0.32585 -0.00351 1.17443 0.81361 0.73163 0.83930 0.87335 0.85521 0.82892 0.16559 0.05813 0.19268 1.17456 0.81360 0.78369 0.34751 0.81228 0.87868 0.79460 0.10446 0.13331 0.08304 1.17429 0.81378 0.74749 0.45043 0.87151 0.89988 0.84707 -0.06554 -0.36564 0.03567 1.17457 0.81361 0.78335 0.37119 0.81394 0.84872 0.82200 0.09002 0.14969 0.11091 1.17423 0.81387 0.74651 0.43446 0.86398 0.90266 0.88757 0.03637 0.01610 -0.04316 1.17441 0.81383 0.77180 0.32114 0.88294 0.82151 0.86340 0.00501 0.01989 0.02646 1.17439 0.81378 0.75794 0.46993 0.86840 0.89497 0.82852 0.02886 -0.33837 0.09582 1.17437 0.81396 0.75252 0.56712 0.87162 0.91423 0.82979 0.17559 0.12229 0.19598 1.17435 0.81397 0.74965 0.58176 0.86309 0.93402 0.82493 0.16840 0.16093 0.18893 1.17448 0.81375 0.74067 0.76297 0.90618 0.74894 0.87558 0.17007 -0.03074 0.19196 1.17441 0.81400 0.75649 0.55750 0.86186 0.85753 0.88238 0.13965 0.11231 0.19075 1.17431 0.81413 0.74675 0.53455 0.86594 0.87543 0.89634 0.14537 0.11163 0.19889 1.17436 0.81399 0.75252 0.56246 0.85488 0.94404 0.82099 0.14367 0.18819 0.18418 1.17438 0.81418 0.75124 0.53676 0.86006 0.88902 0.86499 0.08467 0.18828 0.09335 1.17447 0.81410 0.76295 0.53582 0.86596 0.86124 0.85331 0.16202 0.08655 0.05506 1.17437 0.81405 0.75387 0.52647 0.86254 0.92473 0.83175 0.11735 0.06831 0.17479 1.17442 0.81411 0.75715 0.54203 0.87314 0.90836 0.82232 0.16917 -0.01141 0.18076 0.46366 0.14477 0.51024 0.21253 0.51425 0.23438 0.51197 0.22189 0.51224 0.23409 0.51459 0.23169 0.51446 0.24868 0.51474 0.25309 0.51024 0.22564 0.51389 0.24198 0.46768 0.14254 0.46422 0.13739 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl S S S O O O O O 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 -0.007945 0.368437 0.986873 0.982095 -0.207840 -0.194090 -0.627719 -0.618887 -0.504620 -0.354658 -0.426261 -0.493799 -0.457881 0.152692 -0.328108 0.532859 -0.532863 0.074270 0.591063 0.022006 0.167414 0.299610 0.405757 -0.417457 -0.460036 -0.353862 -0.346873 -0.363350 -0.439290 -0.256936 -0.171478 -0.248230 -0.230049 0.391568 0.277236 0.251364 0.266137 0.253668 0.253726 0.236863 0.232162 0.264123 0.244128 0.389788 0.398392 0.00000 -7.18395552e-01 -2.75170766e+00 -3.07053015e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8260 -6.9941 -0.7805 7.2706 -184.5359 -216.5378 -229.9862 4.7181 -27.6619 -13.0534 25.8174 -6.1845 -19.6329 4.7181 -27.6619 -13.0534 45.3285 -504.1342 103.0641 38.7695 -218.8558 55.5197 15.5591 -184.0262 -6.2827 -48.1382 -8797.1922 -5674.8732 -5577.1079 -328.1103 411.9487 -194.7653 -131.3362 842.5650 296.1967 -2277.1801 -2303.8722 -1926.2178 -146.3112 137.4276 -86.7006 0 -3077.8865621 4.952E-9 1.648E-4 19.1945999,-4.5980158,-14.5965841,3.5077966,-20.565918,-9.7049149 C01 [X(C20H12Cl1N1O8S3)] -0.7183956 -2.7517077 -0.307053 @ -0.000025634 -0.000075624 0.000005517 -0.000253049 0.000022912 0.000100290 -0.000492413 -0.000099875 -0.000562892 0.000122148 -0.000005520 0.000037592 0.000038539 0.000007060 0.000027110 0.000311434 0.000074556 -0.000060640 0.000469061 0.000105435 0.000113152 0.000087349 -0.000246847 -0.000121596 0.000298652 -0.000134965 0.000137923 -0.000282811 0.000259121 0.000236006 0.000052674 0.000534362 0.000183710 -0.000246011 0.000008094 -0.000169145 0.000309977 -0.000218732 -0.000300624 -0.000611708 -0.000329208 -0.000215387 0.000491987 -0.000399340 -0.000008212 -0.000051926 -0.000194152 -0.000019755 0.000040246 0.000261665 -0.000018312 0.000224139 0.000242302 0.000042937 0.000005907 -0.000109993 0.000017990 -0.000095734 -0.000194279 0.000414088 -0.000221919 0.000134866 0.000106682 0.000022817 0.000099021 -0.000045134 0.000051454 -0.000013113 -0.000048542 0.000038401 0.000091138 -0.000036542 -0.000041930 0.000001515 0.000043808 0.000003493 0.000162065 0.000008441 0.000015615 -0.000079345 0.000002960 0.000015574 -0.000070468 0.000022204 -0.000037878 0.000018644 0.000005291 -0.000014203 -0.000012542 0.000057521 0.000008394 0.000005514 -0.000016831 -0.000017750 0.000015008 -0.000030871 0.000003187 -0.000010102 -0.000001806 -0.000063055 0.000040227 0.000022311 0.000000803 -0.000022851 0.000021246 0.000012996 -0.000002012 -0.000011709 -0.000005536 -0.000024756 0.000014379 0.000010224 0.000009334 0.000006096 -0.000000893 0.000003051 0.000004367 -0.000012620 0.000008897 0.000031924 -0.000001329 0.000006644 0.000010326 -0.000009447 0.000004847 -0.000006788 -0.000017240 0.000011401 -0.000020496 -0.000040512 -0.000002689 -0.000072876 -0.000091471 0.000118733 0.000094283 513.8638999999998 AuxInfo=1/0/N:30,31,33,29,27,32,28,25,24,23,21,16,26,22,19,17,20,18,14,15,1,13,6,5,11,7,9,10,2,3;8,12,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,27.1,30.3;2.1/rA:45ClSS3SO1O1OOO1OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;;s4;;s11s13;s2s10s14;;s2s16;s5s15s16;s17;s6s14;s20;s13s21;s19;s16;s23s24;s1s19;s21;s22;s23;s27;s28s30;s26;s29s32;s13;s24;s25;s27;s28;s29;s30;s31;s32;s33;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000082422 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H12ClNO8S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 513.8638999999998 0 1 AuxInfo=1/0/N:30,31,33,29,27,32,28,25,24,23,21,16,26,22,19,17,20,18,14,15,1,13,6,5,11,7,9,10,2,3;8,12,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,27.1,30.3;2.1/rA:45ClSS3SO1O1OOO1OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;;s4;;s11s13;s2s10s14;;s2s16;s5s15s16;s17;s6s14;s20;s13s21;s19;s16;s23s24;s1s19;s21;s22;s23;s27;s28s30;s26;s29s32;s13;s24;s25;s27;s28;s29;s30;s31;s32;s33;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25946.inp" -scrdir="/scratch/" chk=000082422-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 000082422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 32 32 32 16 16 16 16 16 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 34.9688527 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000820 0.000193 0.127552 0.025632 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.189323e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 4376.5142431608 386 888 386 134 134 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 513.8638999999998 AuxInfo=1/0/N:30,31,33,29,27,32,28,25,24,23,21,16,26,22,19,17,20,18,14,15,1,13,6,5,11,7,9,10,2,3;8,12,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,27.1,30.3;2.1/rA:45ClSS3SO1O1OOO1OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;;s4;;s11s13;s2s10s14;;s2s16;s5s15s16;s17;s6s14;s20;s13s21;s19;s16;s23s24;s1s19;s21;s22;s23;s27;s28s30;s26;s29s32;s13;s24;s25;s27;s28;s29;s30;s31;s32;s33;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.036779 0.000000 7.502809 4.562724 0.000000 4.856097 3.602896 6.346561 0.000000 6.708094 3.982944 2.836116 6.133725 0.000000 4.776113 3.254604 6.031743 2.773025 4.596835 0.000000 8.366131 5.378819 1.885963 6.022141 3.953945 6.136628 0.000000 5.561809 4.313605 6.408773 1.821301 6.962200 4.484808 5.889003 0.000000 7.834987 5.152788 1.597132 7.132365 4.198701 7.209877 2.787496 6.855628 0.000000 5.637187 2.692921 1.972243 4.666289 2.931089 4.595770 2.855695 4.805938 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6.102831 3.072734 2.615217 1.549261 1.459718 2.423149 0.000000 2.847761 2.924434 6.626852 5.580883 4.887272 4.007699 7.747293 6.778125 7.334211 5.157788 5.565314 6.704021 6.133221 4.958177 4.099761 2.475912 1.439634 3.766169 0.000000 5.573683 3.378697 5.069956 3.135643 3.716577 1.263746 5.048867 4.591881 6.379365 3.907826 2.510198 3.462791 2.379878 1.594692 2.648291 3.351063 3.538432 3.003221 4.570707 0.000000 6.942632 4.654100 5.281788 4.358677 3.699175 2.472746 5.077736 5.723117 6.770417 4.629512 3.519971 4.296134 2.322926 2.440721 3.513061 3.963186 4.560350 3.448702 5.578674 1.450641 0.000000 7.667609 4.999967 4.373116 4.811369 3.371526 3.571721 3.879094 5.796426 5.901474 4.154709 3.424976 4.808944 1.384482 2.354974 3.423570 4.455747 5.189082 3.484871 6.408829 2.334571 1.435083 0.000000 4.173390 4.231177 7.333299 6.771150 5.170586 4.762941 8.540243 8.097698 8.142747 6.134887 6.678163 7.724730 6.846277 5.856991 5.032834 2.819655 2.475513 4.277056 1.464084 5.253130 5.973793 6.879297 0.000000 5.586216 4.095102 5.591890 6.653058 3.011406 4.394690 6.799306 7.925231 6.657414 4.912589 5.890594 7.473844 5.249119 4.697918 3.859014 1.428256 2.486570 2.537756 2.899597 4.263688 4.541864 5.141509 2.458972 0.000000 5.369705 4.670449 6.866232 7.216555 4.383803 4.917163 8.101794 8.575952 7.822602 6.008736 6.791209 8.049429 6.447290 5.726661 4.914572 2.423865 2.850152 3.782470 2.522483 5.106547 5.505211 6.309037 1.440128 1.384581 0.000000 1.824439 3.404846 7.610927 5.690103 6.182496 4.635818 8.663192 6.766182 8.149130 5.952741 6.079774 6.884069 7.093430 5.776519 5.007847 3.836498 2.574092 4.996887 1.436429 5.426975 6.597610 7.472807 2.459925 4.330627 3.793990 0.000000 7.781728 5.802310 6.516751 5.385690 4.607275 3.208694 6.327398 6.890968 8.050081 5.981541 4.858861 5.054893 3.656509 3.841182 4.811205 4.713085 5.386976 4.472085 6.172941 2.604584 1.416042 2.485405 6.291081 4.915423 5.705418 7.209886 0.000000 9.053607 6.359663 4.982283 6.121254 4.063949 4.866955 4.296545 7.024415 6.533314 5.237398 4.728583 5.920469 2.525605 3.736355 4.682421 5.525280 6.431446 4.525771 7.624735 3.677807 2.474329 1.416997 7.934737 5.981161 7.182344 8.763801 2.887155 0.000000 4.632444 5.429120 8.738254 7.773513 6.578506 5.831344 9.960372 9.125599 9.485524 7.502963 7.924421 8.683094 8.219435 7.187901 6.415458 4.248495 3.791686 5.706177 2.506726 6.480297 7.199036 8.201423 1.429131 3.749834 2.476473 2.810905 7.369754 9.237654 0.000000 9.130348 6.986439 6.923951 6.561969 5.113344 4.579534 6.576824 7.934534 8.509695 6.759401 5.830453 6.102397 4.199042 4.789129 5.752700 5.710679 6.569069 5.299564 7.405341 3.824784 2.422720 2.829227 7.408591 5.764316 6.635996 8.519672 1.405306 2.486028 8.487276 0.000000 9.680180 7.207680 6.247212 6.859284 4.865956 5.239493 5.692830 7.977631 7.826296 6.430854 5.760992 6.463014 3.746265 4.730856 5.683914 6.047224 7.005337 5.307369 8.034928 4.222523 2.793988 2.416233 8.141988 6.232213 7.301920 9.200472 2.456036 1.408163 9.338914 1.429605 0.000000 2.734354 4.799604 8.946434 6.842027 7.374626 5.714094 10.039261 7.957121 9.466543 7.332515 7.408739 7.933330 8.401773 7.101123 6.374385 4.962344 3.843452 6.240670 2.490299 6.602771 7.702511 8.680272 2.845142 5.155590 4.284863 1.395238 8.147260 9.932133 2.440735 9.449617 10.248992 0.000000 4.080678 5.663558 9.452571 7.809190 7.544472 6.241124 10.629641 9.070413 10.076567 8.019335 8.242463 8.779217 8.904065 7.723898 6.982282 5.127588 4.322221 6.539686 2.885649 7.064683 7.967772 9.004719 2.460179 4.917696 3.762997 2.437273 8.216252 10.144698 1.395452 9.431780 10.309391 1.423658 0.000000 7.589229 4.640324 2.796516 4.739822 3.406894 4.539518 1.835293 5.053703 4.123959 2.819944 2.776357 5.135343 1.033217 2.186984 2.884786 4.884836 5.425968 3.550283 6.829289 3.380000 3.318917 2.162413 7.586586 5.911386 7.167912 7.770431 4.595313 2.894616 8.986247 4.962519 4.263386 9.116289 9.663641 0.000000 6.643083 4.889458 5.498776 7.289427 2.744572 4.971162 6.681690 8.538358 6.661408 5.198208 6.319938 7.994265 5.256255 5.005670 4.257933 2.174597 3.458472 2.757565 3.992865 4.609567 4.558526 4.988616 3.467412 1.094352 2.177760 5.424769 4.809553 5.594160 4.651805 5.411891 5.763304 6.227570 5.900470 5.856439 0.000000 6.320230 5.765057 7.702990 8.218548 5.107068 5.799423 8.955744 9.628884 8.680165 7.000792 7.805414 8.962966 7.299120 6.687201 5.927165 3.428233 3.944897 4.691254 3.500735 5.975069 6.200150 7.021702 2.182338 2.160658 1.095031 4.641798 6.195861 7.754952 2.672187 6.994857 7.718304 4.882300 4.065132 8.024238 2.533108 0.000000 7.518702 5.937773 7.307607 5.467255 5.229131 3.072703 7.241373 7.127750 8.796952 6.567489 5.312755 5.104891 4.502382 4.389429 5.275090 4.832677 5.345428 4.909482 5.894525 2.911245 2.179768 3.473332 5.917137 4.910791 5.449312 6.837396 1.094657 3.981607 6.845189 2.188582 3.460561 7.637217 7.637407 5.494085 4.943583 5.877894 0.000000 9.726377 6.891801 4.752496 6.719174 4.375271 5.760828 3.837011 7.385524 6.227566 5.360630 5.132677 6.564875 2.853536 4.253818 5.090634 6.173583 7.106370 5.009600 8.378104 4.527200 3.473497 2.193461 8.732917 6.677359 7.950852 9.523705 3.981076 1.093965 10.076553 3.478635 2.185457 10.741047 10.991139 2.823441 6.227404 8.531279 5.075556 0.000000 5.727382 6.376998 9.363404 8.694461 7.029072 6.566094 10.618245 10.105092 10.162978 8.282148 8.778464 9.515522 8.856810 7.936401 7.184226 4.853428 4.650445 6.301045 3.490243 7.147725 7.697451 8.710866 2.176018 4.054860 2.673220 3.906004 7.708322 9.633435 1.095129 8.717529 9.610726 3.437946 2.165990 9.635374 4.774548 2.400258 7.149452 10.482584 0.000000 9.882657 7.912111 7.960056 7.436015 6.019293 5.356454 7.639260 8.877602 9.551589 7.815565 6.857789 6.869516 5.292951 5.836907 6.768164 6.487695 7.351870 6.220815 8.055041 4.757559 3.423724 3.923015 7.908689 6.357196 7.094160 9.157880 2.174935 3.463435 8.871875 1.094224 2.186553 9.979475 9.844588 6.049476 5.957153 7.310990 2.534939 4.364992 8.993351 0.000000 10.762888 8.256468 6.917068 7.897298 5.651686 6.329986 6.282645 8.951964 8.473639 7.320226 6.760837 7.429760 4.666835 5.758717 6.670549 7.002682 8.028149 6.235442 9.051018 5.317354 3.890039 3.410828 9.083118 7.087462 8.157990 10.247764 3.438895 2.161631 10.259712 2.181155 1.096181 11.277018 11.279720 5.038020 6.507291 8.487627 4.357329 2.503564 10.463844 2.497038 0.000000 2.815006 5.408759 9.712611 7.171120 8.322130 6.383762 10.755574 8.164755 10.137049 8.011259 7.941715 8.272809 9.161614 7.801243 7.123947 5.941627 4.729018 7.150829 3.470999 7.348928 8.525207 9.505893 3.938276 6.225626 5.377998 2.158195 8.997763 10.798460 3.432725 10.334404 11.144337 1.093153 2.191466 9.856030 7.304312 5.956897 8.460708 11.602985 4.344761 10.868326 12.190140 0.000000 4.912323 6.730459 10.534704 8.747392 8.596347 7.207790 11.723791 10.011013 11.136393 9.107713 9.286098 9.668266 9.972451 8.791604 8.075672 6.192631 5.416567 7.616866 3.979898 8.078462 8.952693 10.032947 3.455501 5.884419 4.644808 3.422932 9.114773 11.150693 2.169634 10.313104 11.250694 2.179259 1.094390 10.746110 6.816976 4.758033 8.466871 12.018670 2.508808 10.655997 12.203226 2.514339 0.000000 8.461954 5.585284 2.397319 6.045775 4.770030 6.581779 1.000858 5.609900 2.748505 3.082572 4.076594 6.710338 3.462233 4.080460 4.113203 6.375823 6.744092 4.988645 8.166104 5.587586 5.782038 4.645680 9.078835 7.509068 8.763864 8.956392 7.084598 5.138617 10.479307 7.403551 6.546039 10.347767 11.046996 2.495221 7.485013 9.668005 7.961467 4.674290 11.201514 8.476928 7.144174 10.987715 12.139344 0.000000 5.960638 4.227272 5.598903 2.306082 6.440734 4.628530 4.965450 1.003528 6.021328 4.151491 2.079086 3.185973 4.236664 3.488747 4.192216 6.387972 5.883409 5.702605 6.915853 4.465701 5.483930 5.322166 8.207460 7.760393 8.548849 7.070159 6.748154 6.493492 9.338864 7.688862 7.564505 8.342713 9.403287 4.284501 8.280839 9.605010 7.131534 6.736612 10.292095 8.687225 8.501518 8.641011 10.392785 4.633774 0.000000 C20H12ClNO8S3 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 0 513.8638999999998 AuxInfo=1/0/N:30,31,33,29,27,32,28,25,24,23,21,16,26,22,19,17,20,18,14,15,1,13,6,5,11,7,9,10,2,3;8,12,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1,25.1,27.1,30.3;2.1/rA:45ClSS3SO1O1OOO1OO1O1NCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s3;s4;s3;s3;;s4;;s11s13;s2s10s14;;s2s16;s5s15s16;s17;s6s14;s20;s13s21;s19;s16;s23s24;s1s19;s21;s22;s23;s27;s28s30;s26;s29s32;s13;s24;s25;s27;s28;s29;s30;s31;s32;s33;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1376368 0.0857264 0.0830172 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= 28441 NPrTT= 143570 LenC2= 22665 LenP2D= 66300. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 386 RedAO= T EigKep= 3.19D-04 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 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= 357 357 357 357 358 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -3076.70732284535 -3074.92939391891 1.777928926444 -3074.13319437030 0.796199548613 -3074.67000926096 -0.536814890664 -3077.51244431355 -2.842435052592 -3077.54441937060 -0.031975057048 -3077.78079219193 -0.236372821329 -3077.83807464643 -0.057282454499 -3077.87600630300 -0.037931656570 -3077.88484536879 -0.008839065791 -3077.88624556355 -0.001400194758 -3077.88639414453 -0.000148580984 -3077.88642976283 -0.000035618298 -3077.88643866294 -0.000008900114 -3077.88656115609 -0.000122493142 -3077.88642809709 0.000133058997 -3077.88658322858 -0.000155131493 -3077.88656762344 0.000015605139 -3077.88657687786 -0.000009254412 -3077.88658709138 -0.000010213525 -3077.88658827797 -0.000001186584 -3077.88658828203 -0.000000004065 -3077.88658828276 -0.000000000726 -3077.88658828292 -0.000000000166 -3077.88658828294 -0.000000000017 -3077.88658828 25 3.066874669640e+03 -1.601306588617e+04 5.491790385082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 470884 IEndB= 470884 NGot= 402653184 MDV= 402348323 LenX= 402348323 LenY= 402198886 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652344 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= 680000000 NMat= 138 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.02D+03 1.62D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 1.34D+03 6.98D+00. 135 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 6.00D+00 3.15D-01. 135 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 9.72D-03 1.72D-02. 130 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.30D-06 1.49D-04. 47 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 4.54D-10 1.73D-06. 4 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 1.35D-13 4.96D-08. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 1.06D-15 2.05D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 724 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 381.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 486.568 20.081 378.161 -52.957 23.196 279.680 1120.498 149.624 940.046 -234.276 26.840 717.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT16798.900S 2017-06-13T07:41:11.000+02:00 -100.72880 -88.28127 -88.25281 -88.13110 -18.82360 -18.82072 -18.81830 -18.79483 -18.79455 -18.79430 -18.78779 -18.78648 -14.04022 -10.02964 -10.02577 -10.02103 -10.01056 -9.99785 -9.98689 -9.97919 -9.96963 -9.96023 -9.95037 -9.94484 -9.94433 -9.94044 -9.93904 -9.93696 -9.93684 -9.93420 -9.93304 -9.92828 -9.92344 -9.20785 -7.87269 -7.84424 -7.73133 -7.03349 -7.01979 -7.01969 -5.89341 -5.89125 -5.88690 -5.86508 -5.86276 -5.85842 -5.75418 -5.74997 -5.74077 -1.00721 -0.99100 -0.98546 -0.97225 -0.95402 -0.93942 -0.93282 -0.90933 -0.88558 -0.85057 -0.81741 -0.79329 -0.78985 -0.75814 -0.72763 -0.72307 -0.71161 -0.69608 -0.68293 -0.66798 -0.66383 -0.64480 -0.63392 -0.60308 -0.59853 -0.57839 -0.56355 -0.55428 -0.53740 -0.52664 -0.50343 -0.49867 -0.49323 -0.48521 -0.47781 -0.47593 -0.46522 -0.46487 -0.44696 -0.44363 -0.43916 -0.42526 -0.42140 -0.41553 -0.41243 -0.41030 -0.40812 -0.40330 -0.40052 -0.39557 -0.39187 -0.39009 -0.38188 -0.37861 -0.37627 -0.36975 -0.35840 -0.35428 -0.34864 -0.34716 -0.34488 -0.33925 -0.33367 -0.33058 -0.32921 -0.32811 -0.32074 -0.30505 -0.30093 -0.29806 -0.28750 -0.28665 -0.28421 -0.27845 -0.27153 -0.26199 -0.26035 -0.25916 -0.25292 -0.25113 -0.24657 -0.23367 -0.22404 -0.21132 -0.20337 -0.14776 -0.14296 -0.13562 -0.12781 -0.11817 -0.09688 -0.07631 -0.05895 -0.04954 -0.04037 -0.03931 -0.03553 -0.03294 -0.02077 -0.00757 0.01192 0.02890 0.03273 0.07384 0.08249 0.08445 0.08798 0.09755 0.09941 0.10276 0.10465 0.11208 0.11564 0.11739 0.11865 0.13376 0.13876 0.14614 0.15364 0.15835 0.16127 0.16593 0.17006 0.18168 0.18896 0.19386 0.20213 0.20339 0.21045 0.21103 0.21920 0.22284 0.22994 0.23691 0.24564 0.24598 0.25321 0.26712 0.27631 0.28150 0.28653 0.28884 0.29018 0.30258 0.30806 0.31162 0.31534 0.31979 0.32651 0.33010 0.33461 0.33990 0.34223 0.34429 0.34833 0.35032 0.35090 0.35363 0.35937 0.36646 0.36837 0.37100 0.37381 0.37764 0.38323 0.38687 0.39132 0.39350 0.39880 0.40361 0.40588 0.41111 0.41878 0.42170 0.42692 0.43500 0.43977 0.44128 0.44305 0.45228 0.45455 0.46421 0.47482 0.48208 0.48543 0.49072 0.49893 0.50472 0.50895 0.51816 0.52574 0.52682 0.53752 0.54549 0.54937 0.55157 0.56187 0.57036 0.57691 0.58351 0.59084 0.59858 0.60187 0.60537 0.61007 0.61182 0.61374 0.61619 0.63068 0.63749 0.64461 0.65080 0.65478 0.65644 0.66382 0.68507 0.68552 0.70307 0.70372 0.71103 0.71540 0.72790 0.73665 0.74345 0.74637 0.75966 0.76574 0.77263 0.77745 0.79352 0.79702 0.80584 0.81433 0.83017 0.85555 0.86650 0.87677 0.88068 0.88609 0.89704 0.90397 0.90894 0.91206 0.91873 0.93727 0.94065 0.94971 0.95500 0.96444 0.96613 0.97316 0.98377 0.99386 1.00195 1.01163 1.01897 1.02343 1.06702 1.08540 1.09229 1.09594 1.10823 1.11733 1.13395 1.13851 1.15425 1.16186 1.17339 1.18479 1.19541 1.19931 1.23753 1.24726 1.27700 1.29021 1.30979 1.33411 1.35101 1.40234 1.43374 1.44800 1.50617 1.52274 1.58529 1.70747 1.73313 1.75706 1.82570 5.00346 5.00958 5.01224 5.04526 5.08152 5.08574 5.13719 5.20671 5.29203 5.85862 5.88939 5.95652 7.18630 7.19685 7.56691 8.85583 22.22618 22.30927 22.44772 22.49656 22.50172 22.53446 22.54683 22.55510 22.56720 22.58514 22.60098 22.63469 22.64442 22.65864 22.67573 22.71016 22.73552 22.74598 22.76083 22.77325 31.54813 41.32524 41.36149 41.41499 41.42345 41.51872 41.53266 41.54896 41.57922 191.38666 191.39930 191.84177 217.76239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl S S S O O O O O 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 -0.008018 0.368233 0.986672 0.982354 -0.207735 -0.194017 -0.627685 -0.618923 -0.504582 -0.354647 -0.426539 -0.493892 -0.457989 0.153017 -0.327738 0.532775 -0.532695 0.074111 0.590568 0.021866 0.167146 0.299789 0.406016 -0.417425 -0.460024 -0.353684 -0.346543 -0.363573 -0.439390 -0.256902 -0.171479 -0.248324 -0.230023 0.391559 0.277282 0.251371 0.266121 0.253718 0.253748 0.236884 0.232173 0.264146 0.244106 0.389785 0.398387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 Cl S S S O O O O O O O O N C C C C C C C C C C C C C C C C C C C C -0.008018 0.368233 0.986672 0.982354 -0.207735 -0.194017 -0.237900 -0.220536 -0.504582 -0.354647 -0.426539 -0.493892 -0.066430 0.153017 -0.327738 0.532775 -0.532695 0.074111 0.590568 0.021866 0.167146 0.299789 0.406016 -0.140142 -0.208653 -0.353684 -0.080421 -0.109855 -0.185642 -0.020018 0.060694 0.015822 0.014083 0.00000 9.51373412e-01 -2.69290844e+00 1.56526390e-01 4.86567934e+02 2.00811385e+01 3.78161468e+02 -5.29567966e+01 2.31964750e+01 2.79679744e+02 -8.8080 -3.5444 0.0013 0.0020 0.0021 3.9200 4.2059 18.9598 23.5327 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 1.6992 18.5980 23.4835 31.0778 33.4377 44.1979 52.4805 72.1580 75.6346 88.7625 99.0076 105.6584 130.4828 133.9661 154.6876 168.6508 175.4340 182.3479 191.6861 192.5609 205.8091 223.8292 226.7646 232.7713 245.8357 254.3627 263.4172 270.6006 278.1315 294.5024 301.1906 306.9769 326.0600 329.8184 376.6282 385.3517 394.3869 410.3012 423.7279 433.0262 453.3499 462.3528 470.7365 478.8701 494.6544 496.1474 511.2465 532.2938 534.3365 542.7687 566.9651 584.5798 586.4967 618.7553 642.3620 653.2809 661.5431 686.1403 703.6374 730.7655 758.2942 765.9676 767.8226 779.8372 807.9995 817.8546 823.7566 849.1577 857.3456 866.3609 872.1662 881.1942 905.4231 912.1102 924.6936 933.6307 942.0852 951.0860 962.9781 980.7424 989.7593 993.7194 999.1917 1010.6580 1034.6085 1036.8922 1067.1124 1076.3926 1080.4193 1100.5646 1112.3035 1140.3717 1161.7454 1169.4611 1197.6428 1203.7927 1235.7083 1263.7964 1289.7591 1308.3344 1330.4569 1377.2392 1389.7416 1401.1017 1417.9414 1430.4992 1433.6927 1463.2727 1488.4061 1510.4033 1546.4967 1571.1785 1582.2097 1601.1530 1615.3532 1618.0349 1628.0343 3135.9895 3140.0463 3143.3319 3151.7040 3161.5709 3163.6254 3167.5573 3175.2676 3180.7109 3316.5715 3438.5366 3481.7501 8.5674 11.1094 8.1212 10.4598 7.8053 10.2409 12.3430 7.0523 8.4232 8.4944 6.5418 5.4652 8.8368 10.2356 13.0499 10.8321 8.1003 4.8907 6.1078 6.8667 8.3106 5.2050 3.4250 5.8157 10.5565 9.4206 5.3385 9.3037 5.9272 5.7323 6.0192 2.8126 13.9664 12.4831 1.6252 7.6043 5.9148 9.8063 5.8877 5.5237 13.5705 4.4140 8.4714 5.7630 4.0390 8.0659 9.2842 7.0350 6.0450 6.4673 15.0188 4.5258 6.5756 5.9016 7.6399 6.4063 6.5604 6.3011 7.5995 5.0070 3.3326 1.5659 1.5629 3.1707 3.1613 1.8112 2.9331 2.3442 2.7905 1.5341 7.4542 6.0781 6.3705 1.5297 7.3893 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