Gaussian 09 GINC-KIMIK2030 CBGUSER 000098042 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.18009999999987 0 1 AuxInfo=1/0/N:12,14,15,7,8,19,20,6,9,17,18,5,10,13,16,11,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1OCCCCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s6;s9;s1s2;s8;s11;s10;s10;s3s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8646.inp" -scrdir="/scratch/" chk=000098042.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 000098042 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 4 11 11 16 42 5 7 8 6 21 22 9 23 24 25 26 27 12 28 10 29 14 15 13 30 31 16 17 32 33 34 35 36 37 18 19 38 20 39 20 40 41 1.4384 1.3544 1.2212 1.363 0.9726 1.5479 1.5338 1.5147 1.5326 1.0986 1.0992 1.5039 1.0967 1.0943 1.0967 1.0969 1.0936 1.3387 1.09 1.3466 1.089 1.5026 1.5052 1.4848 1.0846 1.0838 1.3805 1.3813 1.0948 1.0946 1.0949 1.096 1.092 1.0951 1.3948 1.3949 1.0858 1.3949 1.0868 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 16 1 1 1 5 5 7 4 4 4 6 6 21 5 5 5 9 9 23 4 4 4 25 25 26 4 4 12 6 6 10 9 9 14 1 1 2 8 8 30 11 11 16 10 10 10 32 32 33 10 10 10 35 35 36 3 3 13 13 13 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 42 5 7 8 7 8 8 6 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 12 28 28 10 29 29 14 15 15 2 13 13 30 31 31 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 13 18 18 19 38 38 20 39 39 20 40 40 19 41 41 115.4181 109.0641 106.8968 105.5057 106.9063 111.1192 110.9497 114.9093 115.1039 109.6056 107.8874 109.7271 107.808 106.316 110.9812 110.0579 111.587 107.629 110.9409 105.4235 111.1963 110.2815 114.6733 107.4646 107.1339 105.7034 127.5088 116.1591 116.2621 127.5299 114.7751 117.6859 124.9955 120.5049 114.4963 126.6089 110.1306 123.2605 120.3667 121.7993 117.8332 119.8764 118.085 122.0386 110.3985 110.4334 111.5993 108.6986 107.7983 107.8058 109.7513 114.7346 109.9142 106.3216 108.0442 107.8242 121.891 119.1211 118.9879 118.9717 122.7241 118.2966 120.0008 120.802 119.1971 119.9992 120.0165 119.9839 120.0017 120.0133 119.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 4 4 42 42 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 4 4 28 28 6 6 29 29 9 9 9 15 15 15 9 9 9 14 14 14 1 1 2 2 11 11 17 17 11 11 16 16 3 3 13 13 13 13 38 38 16 16 39 39 17 17 40 40 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 11 11 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 7 8 2 13 13 18 6 21 22 6 21 22 6 21 22 25 26 27 25 26 27 25 26 27 12 28 12 28 12 28 9 23 24 9 23 24 9 23 24 10 29 10 29 10 29 30 31 30 31 14 15 14 15 32 33 34 32 33 34 35 36 37 35 36 37 16 17 16 17 3 18 3 18 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 41 -178.8714 62.7652 -59.9973 -0.0097 -179.9395 -179.9754 -0.0383 52.9223 177.1563 -67.4819 167.5577 -68.2083 47.1535 -63.2926 60.9414 176.3032 42.9373 162.0467 -78.79 -72.5623 46.5472 165.7104 160.4263 -80.4642 38.699 146.6911 -36.4878 -97.0999 79.7213 29.9979 -153.181 -177.048 63.9186 -52.7573 58.7819 -60.2515 -176.9274 -56.6002 -175.6336 67.6904 89.5181 -89.3477 -149.9986 31.1356 -35.1388 145.9954 178.4565 -1.2104 1.6382 -178.0287 -179.998 0.6956 -1.1609 179.5327 -120.2221 119.5428 -0.3561 59.1211 -61.114 178.9872 -129.1883 -9.5733 112.1182 51.4361 171.0511 -67.2574 149.8785 -30.0646 -30.0541 150.0028 -0.0093 -179.9465 179.9315 -0.0057 179.9377 -1.0812 -0.0041 178.977 -179.9284 0.0623 0.0106 -179.9987 0.0091 179.7712 -179.0174 0.7447 -0.0058 -179.9574 -179.9966 0.0518 -0.0042 179.9474 -179.7664 0.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11846 LenP2D= 37308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.76D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00100 0.00119 0.00192 0.00290 0.00340 0.00551 0.00676 0.01343 0.01470 0.01603 0.01655 0.01732 0.01928 0.02105 0.02148 0.02161 0.02166 0.02168 0.02206 0.02281 0.02367 0.02708 0.02913 0.02951 0.03504 0.03801 0.04328 0.04613 0.04752 0.05450 0.05559 0.05700 0.06381 0.06692 0.07044 0.07230 0.07298 0.07767 0.08737 0.09079 0.09326 0.12624 0.12714 0.14584 0.15075 0.15634 0.15663 0.15764 0.15914 0.15952 0.15994 0.16002 0.16007 0.16017 0.16031 0.16057 0.16075 0.16125 0.16255 0.16557 0.16610 0.18205 0.18280 0.19961 0.20301 0.21331 0.22054 0.22234 0.22582 0.23408 0.24161 0.24888 0.25132 0.25652 0.27887 0.28939 0.29399 0.30396 0.30573 0.31374 0.31808 0.32150 0.32885 0.33556 0.33747 0.33846 0.33996 0.34044 0.34080 0.34191 0.34240 0.34287 0.34355 0.34432 0.34723 0.34796 0.34961 0.35112 0.35147 0.35223 0.35271 0.35427 0.35465 0.35618 0.36997 0.37980 0.40637 0.42210 0.44588 0.46014 0.46438 0.50199 0.50736 0.52332 0.52529 0.54376 0.58059 0.60829 0.92851 RFO step: Lambda=-1.44936810D-08. 1 2 3 0.00309253 0.00000407 0.00000000 0.00000214 0.00000002 0.00000002 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 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 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 2.87639 2.66067 2.36483 2.63837 1.87317 2.94086 2.91067 2.87865 2.93248 2.09307 2.09209 2.86288 2.09617 2.08496 2.08669 2.08768 2.08009 2.55851 2.07759 2.57973 2.08381 2.87551 2.87107 2.82833 2.06955 2.07124 2.69913 2.68834 2.09493 2.09505 2.08620 2.09470 2.08250 2.09475 2.68180 2.66015 2.06517 2.66070 2.07534 2.67406 2.06805 2.07011 2.09048 1.92488 1.77872 1.90400 1.89888 1.92983 1.94215 1.99698 2.00895 1.87216 1.88447 1.91374 1.90607 1.87367 1.94843 1.89677 1.89991 1.90319 1.94780 1.86525 1.91649 1.92120 1.93557 1.88162 1.90874 1.89931 2.19566 1.99986 2.08600 2.23572 2.00147 2.04596 2.10782 2.17688 1.99847 2.15375 1.91650 2.21285 2.11051 2.13898 2.03342 2.12777 2.09536 2.05985 1.93808 1.93878 1.95172 1.85916 1.88599 1.88654 1.92855 1.97523 1.92978 1.88496 1.85844 1.88232 2.07867 2.10713 2.09722 2.12675 2.05249 2.10393 2.10437 2.08422 2.09459 2.08373 2.09789 2.10156 2.09439 2.08715 2.10165 -3.09231 1.14992 -1.03949 0.03402 -3.09442 3.12314 0.00156 1.08830 -3.06018 -1.04579 3.11048 -1.03800 0.97640 -0.93316 1.20154 -3.06725 0.90845 2.97732 -1.20305 -1.03406 1.03482 3.13762 3.03975 -1.17456 0.92825 2.64642 -0.55782 -1.69066 1.38828 0.51233 -2.69191 -3.09583 1.08759 -0.93789 1.07516 -1.02461 -3.05009 -0.97339 -3.07316 1.18454 2.05378 -1.07864 -2.13340 1.01736 -0.07683 3.07393 3.08844 -0.07974 0.01232 3.12732 -3.14004 0.00685 -0.00782 3.13907 -2.11400 2.10354 -0.00582 1.02281 -1.04284 3.13099 -2.16395 -0.04763 2.06618 0.98264 3.09896 -1.07041 -2.86290 0.30127 0.29240 -2.82661 0.05159 -3.10990 -3.11215 0.00955 3.10716 -0.02724 -0.01272 3.13607 3.12086 -0.01888 -0.00052 -3.14025 0.00662 -3.13322 3.14081 0.00097 -0.00584 3.13778 3.13388 -0.00568 0.00285 -3.14079 -3.14050 -0.00096 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00012 0.00000 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00009 0.00000 0.00000 -0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 -0.00010 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00003 0.00002 0.00001 0.00007 -0.00002 -0.00002 0.00000 -0.00004 -0.00008 0.00009 -0.00001 0.00004 -0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00009 -0.00004 -0.00005 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00006 0.00000 0.00009 -0.00014 0.00012 0.00001 -0.00004 0.00008 -0.00003 -0.00005 0.00005 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00010 0.00010 0.00015 0.00023 0.00049 0.00018 0.00046 -0.00004 -0.00002 -0.00003 -0.00014 -0.00011 -0.00013 -0.00010 -0.00008 -0.00009 -0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00007 -0.00005 -0.00006 0.00046 0.00044 0.00053 0.00050 0.00057 0.00055 -0.00041 -0.00035 -0.00040 -0.00040 -0.00035 -0.00040 -0.00038 -0.00033 -0.00038 -0.00008 0.00004 -0.00011 0.00001 -0.00013 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00012 -0.00013 0.00009 0.00008 0.00008 0.00009 0.00008 0.00008 -0.00020 -0.00029 -0.00017 -0.00020 -0.00029 -0.00017 0.00255 0.00277 0.00282 0.00304 0.00060 0.00032 0.00038 0.00011 -0.00039 -0.00039 -0.00018 -0.00017 -0.00024 -0.00019 0.00004 0.00010 0.00011 0.00008 0.00010 0.00007 -0.00012 -0.00002 -0.00018 -0.00008 0.00005 -0.00005 0.00008 -0.00002 -0.00011 0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00006 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00009 0.00001 0.00003 -0.00001 -0.00002 -0.00008 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00002 -0.00002 -0.00008 0.00000 0.00001 0.00009 -0.00001 0.00002 -0.00007 0.00001 0.00001 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00006 -0.00004 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00006 -0.00005 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00002 0.00005 -0.00008 0.00000 0.00002 0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00015 0.00011 0.00018 0.00028 0.00028 0.00001 0.00004 0.00011 0.00002 0.00003 0.00016 0.00007 0.00009 0.00003 -0.00006 -0.00004 0.00037 0.00036 0.00028 0.00026 0.00025 0.00018 0.00036 0.00034 0.00027 0.00118 0.00115 0.00130 0.00126 0.00120 0.00117 -0.00082 -0.00077 -0.00072 -0.00073 -0.00068 -0.00063 -0.00074 -0.00069 -0.00063 0.00008 0.00005 -0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00004 0.00004 -0.00009 0.00000 -0.00006 0.00003 0.00071 0.00068 0.00068 0.00063 0.00060 0.00060 0.00002 0.00003 -0.00004 0.00011 0.00012 0.00005 -0.00006 -0.00003 -0.00005 -0.00002 0.00005 0.00003 0.00002 0.00000 -0.00002 0.00005 0.00001 0.00008 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00004 -0.00007 -0.00004 0.00003 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 -0.00006 -0.00002 0.00000 -0.00009 0.00000 0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00012 -0.00009 0.00006 0.00001 0.00000 -0.00008 0.00001 -0.00007 0.00008 -0.00002 0.00000 0.00000 -0.00002 -0.00008 0.00004 -0.00003 0.00007 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00005 -0.00007 -0.00009 0.00009 0.00000 0.00010 -0.00009 -0.00002 -0.00002 0.00005 -0.00003 0.00008 -0.00007 -0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00008 0.00005 0.00000 0.00001 -0.00004 0.00002 -0.00002 0.00002 0.00002 -0.00006 -0.00001 -0.00004 0.00002 0.00007 -0.00010 0.00009 0.00001 -0.00004 0.00006 -0.00002 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00025 0.00021 0.00033 0.00051 0.00078 0.00019 0.00050 0.00006 0.00000 0.00000 0.00002 -0.00004 -0.00004 -0.00007 -0.00014 -0.00013 0.00034 0.00035 0.00026 0.00024 0.00025 0.00016 0.00029 0.00030 0.00021 0.00165 0.00158 0.00182 0.00176 0.00178 0.00172 -0.00123 -0.00113 -0.00112 -0.00113 -0.00103 -0.00103 -0.00112 -0.00102 -0.00102 0.00000 0.00009 -0.00014 -0.00004 -0.00010 0.00000 -0.00002 0.00001 0.00004 0.00007 -0.00009 0.00000 -0.00019 -0.00010 0.00080 0.00076 0.00075 0.00072 0.00068 0.00068 -0.00018 -0.00025 -0.00021 -0.00009 -0.00017 -0.00013 0.00249 0.00274 0.00277 0.00301 0.00065 0.00035 0.00041 0.00010 -0.00041 -0.00033 -0.00017 -0.00009 -0.00029 -0.00020 0.00003 0.00011 0.00011 0.00011 0.00003 0.00003 -0.00009 -0.00003 -0.00018 -0.00012 0.00003 -0.00003 0.00002 -0.00004 2.87638 2.66059 2.36483 2.63840 1.87315 2.94085 2.91071 2.87867 2.93245 2.09309 2.09208 2.86286 2.09617 2.08495 2.08669 2.08768 2.08009 2.55851 2.07759 2.57972 2.08382 2.87552 2.87106 2.82836 2.06955 2.07124 2.69909 2.68828 2.09494 2.09503 2.08619 2.09469 2.08250 2.09474 2.68177 2.66017 2.06517 2.66073 2.07534 2.67404 2.06805 2.07011 2.09046 1.92489 1.77884 1.90391 1.89894 1.92984 1.94215 1.99690 2.00896 1.87209 1.88455 1.91372 1.90606 1.87368 1.94842 1.89669 1.89996 1.90316 1.94787 1.86527 1.91652 1.92121 1.93555 1.88161 1.90879 1.89924 2.19557 1.99995 2.08600 2.23582 2.00138 2.04594 2.10780 2.17693 1.99844 2.15384 1.91643 2.21283 2.11049 2.13900 2.03340 2.12780 2.09528 2.05989 1.93809 1.93879 1.95168 1.85918 1.88598 1.88656 1.92857 1.97516 1.92977 1.88492 1.85846 1.88239 2.07857 2.10721 2.09722 2.12671 2.05255 2.10391 2.10433 2.08426 2.09459 2.08373 2.09789 2.10156 2.09441 2.08713 2.10164 -3.09206 1.15014 -1.03916 0.03453 -3.09365 3.12333 0.00206 1.08836 -3.06019 -1.04579 3.11051 -1.03804 0.97636 -0.93323 1.20140 -3.06738 0.90878 2.97767 -1.20280 -1.03382 1.03506 3.13778 3.04004 -1.17426 0.92846 2.64807 -0.55624 -1.68884 1.39005 0.51411 -2.69020 -3.09705 1.08646 -0.93901 1.07403 -1.02564 -3.05112 -0.97451 -3.07419 1.18353 2.05378 -1.07855 -2.13354 1.01732 -0.07693 3.07393 3.08842 -0.07974 0.01236 3.12739 -3.14013 0.00685 -0.00800 3.13897 -2.11320 2.10430 -0.00507 1.02353 -1.04215 3.13167 -2.16413 -0.04788 2.06598 0.98254 3.09879 -1.07054 -2.86041 0.30401 0.29517 -2.82359 0.05224 -3.10955 -3.11174 0.00966 3.10675 -0.02757 -0.01289 3.13598 3.12057 -0.01908 -0.00049 -3.14014 0.00673 -3.13310 3.14083 0.00100 -0.00593 3.13775 3.13370 -0.00580 0.00288 -3.14082 -3.14048 -0.00100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.015213 0.003093 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -7.525611e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 4 11 11 16 42 5 7 8 6 21 22 9 23 24 25 26 27 12 28 10 29 14 15 13 30 31 16 17 32 33 34 35 36 37 18 19 38 20 39 20 40 41 1.5221 1.408 1.2514 1.3962 0.9912 1.5562 1.5403 1.5233 1.5518 1.1076 1.1071 1.515 1.1092 1.1033 1.1042 1.1048 1.1007 1.3539 1.0994 1.3651 1.1027 1.5217 1.5193 1.4967 1.0952 1.0961 1.4283 1.4226 1.1086 1.1087 1.104 1.1085 1.102 1.1085 1.4191 1.4077 1.0928 1.408 1.0982 1.4151 1.0944 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 16 1 1 1 5 5 7 4 4 4 6 6 21 5 5 5 9 9 23 4 4 4 25 25 26 4 4 12 6 6 10 9 9 14 1 1 2 8 8 30 11 11 16 10 10 10 32 32 33 10 10 10 35 35 36 3 3 13 13 13 19 16 16 20 17 17 20 18 18 19 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 11 42 5 7 8 7 8 8 6 21 22 21 22 22 9 23 24 23 24 24 25 26 27 26 27 27 12 28 28 10 29 29 14 15 15 2 13 13 30 31 31 16 17 17 32 33 34 33 34 34 35 36 37 36 37 37 13 18 18 19 38 38 20 39 39 20 40 40 19 41 41 119.7758 110.2875 101.9129 109.0911 108.7979 110.5713 111.2767 114.4183 115.1045 107.2667 107.9722 109.649 109.2097 107.3536 111.6371 108.6768 108.857 109.0449 111.6006 106.8712 109.8069 110.0768 110.8998 107.8089 109.3627 108.8223 125.8022 114.5835 119.519 128.0974 114.6758 117.2249 120.7693 124.7261 114.5039 123.401 109.8073 126.7868 120.9232 122.5543 116.5062 121.9121 120.0552 118.0205 111.0439 111.0839 111.8253 106.5219 108.0595 108.0907 110.4978 113.1721 110.5682 108.0002 106.4809 107.849 119.0989 120.7295 120.1617 121.8536 117.599 120.5461 120.5717 119.4171 120.0111 119.3889 120.2005 120.4106 119.9997 119.5847 120.4154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 4 4 42 42 1 1 1 7 7 7 8 8 8 1 1 1 5 5 5 8 8 8 1 1 5 5 7 7 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 4 4 28 28 6 6 29 29 9 9 9 15 15 15 9 9 9 14 14 14 1 1 2 2 11 11 17 17 11 11 16 16 3 3 13 13 13 13 38 38 16 16 39 39 17 17 40 1 1 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 11 11 16 16 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 7 8 2 13 13 18 6 21 22 6 21 22 6 21 22 25 26 27 25 26 27 25 26 27 12 28 12 28 12 28 9 23 24 9 23 24 9 23 24 10 29 10 29 10 29 30 31 30 31 14 15 14 15 32 33 34 32 33 34 35 36 37 35 36 37 16 17 16 17 3 18 3 18 19 38 19 38 20 39 20 39 20 40 20 40 19 41 19 41 18 41 18 -177.1762 65.8858 -59.5587 1.949 -177.2973 178.9427 0.0892 62.355 -175.3356 -59.9192 178.2177 -59.473 55.9434 -53.4664 68.843 -175.7406 52.0503 170.5882 -68.9299 -59.2473 59.2906 179.7725 174.165 -67.2971 53.1848 151.6288 -31.9608 -96.8676 79.5428 29.3542 -154.2354 -177.3779 62.3142 -53.7373 61.6021 -58.7058 -174.7573 -55.7713 -176.0792 67.8693 117.673 -61.8015 -122.2351 58.2904 -4.402 176.1234 176.9544 -4.569 0.7058 179.1824 -179.911 0.3924 -0.4479 179.8554 -121.1232 120.5239 -0.3335 58.6028 -59.7501 179.3925 -123.9854 -2.7289 118.3836 56.301 177.5576 -61.3299 -164.0322 17.2617 16.7535 -161.9526 2.9558 -178.184 -178.3128 0.5474 178.027 -1.5608 -0.7288 179.6835 178.8118 -1.0818 -0.0296 -179.9232 0.3791 -179.5201 179.9549 0.0556 -0.3347 179.7816 179.5583 -0.3254 0.1635 -179.9538 -179.9375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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2.827226 9.809572 7.829245 10.249173 8.374914 9.600725 5.945911 5.639880 5.069518 4.816408 8.134427 8.362543 9.202892 7.413704 3.452340 9.007396 8.980918 0.000000 6.792811 9.127021 10.557118 6.775763 5.314555 4.621165 7.617710 7.599514 3.246048 2.181346 8.108201 8.517968 8.273614 1.108650 2.836555 9.565781 7.361139 9.989966 7.905503 9.244874 5.532524 4.905520 5.367924 4.844030 7.310499 7.747952 8.642107 7.578746 3.443010 9.186880 8.809775 1.776825 0.000000 6.800189 9.030966 10.742875 6.437229 4.909355 4.147141 7.332069 6.999528 2.634641 2.187063 8.173121 7.710902 8.619169 1.103968 3.515673 9.936413 7.960808 10.566297 8.733396 10.028594 4.837614 4.820545 4.605733 4.708163 7.249524 7.264484 8.376690 7.017076 2.315143 8.267770 7.985748 1.790674 1.791076 0.000000 5.298366 7.560063 8.469046 5.844258 4.762731 3.956717 6.842803 6.733608 3.293793 2.171735 6.391338 7.925165 6.188510 2.800760 1.108465 7.351297 5.121681 7.582199 5.453044 6.743872 5.475216 4.297199 4.850849 3.553533 6.491518 7.337852 7.689120 6.509895 4.176332 8.611165 8.395943 3.145520 2.626454 3.820602 0.000000 3.964999 6.118967 6.992016 4.620874 3.799119 2.764097 5.852119 5.291576 2.733238 2.200085 4.986844 6.543637 4.865883 3.524745 1.102012 5.999832 4.055746 6.395873 4.626866 5.806835 4.677352 3.657574 3.531749 2.029820 5.723934 6.446165 6.582339 4.905196 3.824288 7.144089 7.161557 3.854286 3.841312 4.369810 1.788320 0.000000 5.698191 7.825022 8.588409 6.190530 5.164872 3.904125 7.454811 6.704984 3.264929 2.172648 6.726005 7.860181 6.570298 2.840119 1.108493 7.604953 5.724148 7.868742 6.075484 7.183107 5.839618 5.071659 4.458779 3.455443 7.349782 7.922466 8.246794 6.244212 4.158013 8.346773 8.505675 2.659492 3.221977 3.843856 1.776125 1.786627 0.000000 2.311594 3.925012 4.588337 3.672744 3.866400 4.031487 4.323973 4.748132 4.875842 4.985757 2.698547 6.036848 2.158384 6.339978 4.269959 3.424848 1.092840 3.902570 2.177062 3.433547 4.940274 3.441723 4.836204 3.236952 3.927458 5.305062 4.673146 4.657143 5.809420 6.846704 6.466036 6.969587 6.384121 6.989164 4.290072 3.349148 5.073261 0.000000 5.816935 5.124418 2.683126 7.219503 8.148038 8.161964 7.706424 7.515899 9.315699 9.451035 4.734043 8.552239 3.459048 10.875019 8.450197 2.179696 3.908062 1.098224 3.440647 2.176074 9.171703 8.109048 8.484368 7.211097 7.647105 8.794409 7.315274 7.072871 10.286657 8.955180 9.162081 11.242230 11.040519 11.608713 8.601159 7.397853 8.806875 5.000755 0.000000 4.735195 5.841281 5.327612 6.168218 6.295285 6.188789 6.764452 7.123641 6.768792 6.444398 4.703101 8.431925 3.461065 7.604658 5.259255 3.931666 2.174647 3.438627 1.094367 2.183526 7.372272 5.787008 6.980640 5.240404 6.265890 7.770958 6.988722 6.851149 7.796858 9.155943 8.922535 8.019539 7.452393 8.474972 4.961948 4.477371 5.753960 2.513607 4.347667 0.000000 6.058027 6.281081 4.613403 7.576905 8.092085 7.977358 8.132219 8.229343 8.806710 8.605004 5.444470 9.456481 3.948420 9.860635 7.382823 3.443935 3.433979 2.169194 2.184479 1.095454 9.184516 7.784807 8.553186 6.953803 7.800368 9.221460 8.040485 7.816829 9.853232 10.022042 10.033101 10.178690 9.823566 10.731387 7.259267 6.480956 7.700260 4.346959 2.498119 2.523606 0.000000 5.219727 3.730277 0.991240 6.330485 7.559784 7.731795 6.730824 6.283980 9.102502 9.555964 3.883941 7.074666 3.266348 11.062752 8.851159 1.972700 4.415789 2.482040 4.672638 3.883441 8.444447 7.765693 7.826521 6.956606 6.953391 7.734490 6.117356 5.894792 9.938290 7.339620 7.673665 11.504752 11.390658 11.624355 9.212452 7.750485 9.287870 5.372393 2.285784 5.750517 4.586459 0.000000 0.3955045 0.2016963 0.1441134 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= 238 238 238 238 238 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11766 LenP2D= 36846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.11D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -884.966634657548 -885.017921948015 -0.051287290467 -885.265333520702 -0.247411572686 -884.255072122642 1.010261398060 -885.353834104673 -1.098761982032 -885.446609464922 -0.092775360249 -885.450979141315 -0.004369676393 -885.451219921500 -0.000240780185 -885.451341139129 -0.000121217629 -885.451344749423 -0.000003610294 -885.451341713410 0.000003036012 -885.451341307811 0.000000405600 -885.451342193355 -0.000000885544 -885.451342297698 -0.000000104343 -885.451342368713 -0.000000071015 -885.451342370714 -0.000000002002 -885.451342370762 -0.000000000048 -885.451342370817 -0.000000000055 -885.451342371 18 8.823783213888e+02 -5.157490174344e+03 1.843271353880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72304578e-01 1.04868518e+00 2.49554523e-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 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012133269 0.031578445 -0.003364199 0.012546872 -0.045422624 -0.001771015 -0.006625204 -0.025106315 0.008217275 -0.015231200 -0.027234863 0.005091511 0.006899411 0.004452117 0.005318474 -0.003142151 0.000704526 -0.007161034 -0.011158467 -0.016812934 0.009711792 -0.004071027 0.000367726 -0.004280328 -0.008679815 -0.009492122 -0.008424267 0.011136542 0.007191300 0.005825667 0.028368371 0.038376742 -0.004204926 -0.004955790 -0.007291167 0.002075646 -0.031759303 -0.030393811 0.002498745 -0.001060332 -0.008284013 -0.005065161 0.000573963 0.002628372 0.004417556 0.020565669 0.013018020 -0.000569475 -0.001816001 0.025824153 -0.009774569 0.008558741 0.013160922 -0.001547326 -0.007934950 0.012252868 -0.008256957 0.007515449 0.006902000 0.000795355 -0.000273211 -0.005229837 -0.000841807 0.000166471 0.002451616 0.005744466 0.000988524 -0.005198348 -0.005448701 0.006203238 0.003649344 0.003213643 -0.001942479 0.005960075 0.001862808 -0.006803770 -0.001782903 0.002773735 0.003958241 0.000294808 -0.006018534 0.001958738 0.008642836 -0.003444607 -0.007027695 -0.004699841 -0.002980630 0.000116093 -0.004826984 -0.005326802 0.000461735 -0.006804166 0.006016610 -0.001757621 0.008445241 -0.000742623 -0.002703993 0.003067408 0.007638645 -0.004695009 -0.003575751 -0.002958564 -0.001929901 0.004732748 0.007100607 0.005029110 -0.004073384 -0.002487436 0.000901348 0.009177273 -0.001398510 -0.004825138 -0.005509647 0.001722749 0.007431484 -0.001055665 0.003156016 -0.002083779 0.005058222 -0.002837746 0.003903153 0.004984476 -0.000273934 0.015326952 -0.000126864 0.005997849 0.045422624 0.010621009 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -885.477831361274 -885.478347487937 -0.000516126664 -885.478347491280 -0.000000003343 -885.478453304475 -0.000105813194 -885.478450289911 0.000003014563 -885.478454312525 -0.000004022614 -885.478454203665 0.000000108860 -885.478454336198 -0.000000132533 -885.478454337510 -0.000000001312 -885.478454338131 -0.000000000621 -885.478454338158 -0.000000000027 -885.478454338168 -0.000000000010 -885.478454338 12 8.809544974536e+02 -5.087768525854e+03 1.809369958800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274105. IVT= 200170 IEndB= 200170 NGot= 939524096 MDV= 492602932 LenX= 492602932 LenY= 492542955 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799988 -18.787621 -18.744228 -10.018375 -9.984895 -9.969443 -9.928150 -9.923628 -9.920438 -9.916592 -9.911203 -9.902182 -9.901734 -9.894709 -9.888828 -9.886642 -9.884256 -9.883435 -9.882542 -9.882293 -0.989188 -0.981014 -0.914205 -0.787645 -0.747435 -0.726380 -0.701102 -0.681910 -0.681373 -0.656511 -0.617135 -0.610899 -0.593866 -0.576961 -0.558160 -0.537684 -0.522549 -0.500018 -0.474312 -0.456595 -0.450032 -0.431640 -0.419059 -0.410113 -0.407480 -0.397294 -0.395672 -0.391268 -0.382972 -0.375293 -0.372920 -0.370173 -0.359654 -0.346337 -0.344843 -0.340041 -0.333057 -0.331937 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0.626291 0.640849 0.651938 0.679721 0.694420 0.701993 0.724000 0.729271 0.753526 0.775734 0.806123 0.814430 0.836285 0.854564 0.870722 0.882336 0.884140 0.910677 0.915051 0.932316 0.940195 0.957004 0.957762 0.979616 0.996718 1.006913 1.019001 1.027360 1.045998 1.075033 1.081672 1.087436 1.101819 1.110204 1.116557 1.123058 1.133635 1.135492 1.159849 1.162840 1.203137 1.212277 1.220298 1.232731 1.237748 1.267412 1.295529 1.313268 1.328697 1.360063 1.384581 1.410083 1.468947 1.471256 1.715571 1.731348 1.834197 22.267720 22.403500 22.461838 22.499378 22.558495 22.564276 22.584488 22.609291 22.636961 22.644638 22.652638 22.662774 22.681993 22.686524 22.710808 22.754435 22.766558 41.513291 41.569159 41.586657 29.116364 29.115182 29.116406 15.956305 15.956233 15.960952 15.953319 15.956104 15.954584 15.954376 15.955629 15.955439 15.958090 15.956539 15.956297 15.956934 15.956118 15.956231 15.956550 15.955284 2.466322 2.578672 2.781902 1.557376 1.504513 1.464506 1.649941 1.741868 1.462849 1.502713 1.351947 1.468650 1.653028 1.541764 1.619565 1.379219 1.640861 1.508657 1.522485 1.261096 1.258962 1.460500 1.311118 1.173071 1.238380 1.333970 1.454908 1.439167 1.205616 0.930217 1.291489 1.510820 1.273156 1.524513 1.589402 1.219640 1.005624 1.201634 1.506325 1.131933 1.204728 1.946489 1.370562 1.451761 1.421866 1.668371 1.408073 1.533631 2.278357 1.287556 1.414367 1.703663 2.230111 1.236398 1.785499 1.597691 1.430676 1.452657 1.940083 1.511949 2.092744 1.369338 1.158313 1.310429 1.706697 1.279355 1.096086 1.110058 1.153893 1.217024 1.030091 1.304912 1.033743 1.085115 1.443081 1.250676 1.270866 1.746980 1.746833 1.160081 1.288868 1.260752 1.191826 1.386764 1.073167 1.130212 1.256852 1.534340 1.254379 1.350560 1.114119 1.481484 1.343232 1.341406 1.373013 1.468134 1.422509 1.511223 1.557537 1.457845 1.294320 1.544700 1.433022 1.464300 1.620647 1.440655 1.406114 1.603752 1.457880 1.649387 2.124686 1.749357 1.650753 1.940797 2.059172 1.923710 1.918009 1.820294 1.614950 1.670270 1.876636 1.854607 1.835705 1.870953 2.024143 1.911563 1.815989 1.823218 1.731092 2.067913 1.762099 2.193052 1.814787 1.943751 1.989567 2.119336 2.322957 2.145063 2.294378 2.408544 2.338649 1.881477 1.989897 1.915409 1.905808 3.108459 2.189315 2.307909 2.740104 1.991225 2.189419 2.846924 2.206685 2.539751 2.662192 2.536724 2.319588 2.500509 2.368846 2.692951 3.044382 2.996672 2.931511 2.959117 2.918586 2.909185 2.965615 2.935597 3.114897 3.019559 2.930121 2.927076 3.013110 2.943882 2.860470 2.659803 2.810536 2.770639 2.701226 2.656111 2.746566 2.697272 2.644949 2.758569 2.716173 2.765943 2.645260 2.678714 2.894554 2.803731 2.822399 2.745002 3.003397 2.647135 2.729199 2.773405 2.831424 3.000796 3.011566 2.922799 2.945847 5.089895 5.166735 5.444961 57.409478 57.407263 57.399141 57.407172 57.410542 57.407273 57.401494 57.391629 57.401801 57.385697 57.394424 57.397958 57.394316 57.383462 57.399487 57.393338 57.382047 105.845927 105.845975 105.840170 8.809544974537D+02 PT15014.800S 2017-06-21T18:04:58.000+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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.289264 -0.192863 -0.380510 0.356876 -0.479923 -0.490391 -0.827420 -0.091188 -0.352148 0.398550 0.230303 -0.587905 0.104673 -0.794739 -0.818112 0.190547 -0.308027 -0.434455 -0.260421 -0.206815 0.232065 0.226059 0.224502 0.229830 0.233440 0.221066 0.291664 0.236016 0.225437 0.215665 0.223181 0.219427 0.220319 0.231003 0.217109 0.252550 0.222764 0.261751 0.222760 0.235756 0.234544 0.356323 0.00000 -9.96944 -9.92815 -9.92363 -9.92044 -9.91659 -9.91120 -9.90218 -9.90173 -9.89471 -9.88883 -9.88664 -9.88426 -9.88343 -9.88254 -9.88229 -0.98919 -0.98101 -0.91420 -0.78764 -0.74743 -0.72638 -0.70110 -0.68191 -0.68137 -0.65651 -0.61714 -0.61090 -0.59387 -0.57696 -0.55816 -0.53768 -0.52255 -0.50002 -0.47431 -0.45660 -0.45003 -0.43164 -0.41906 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0.58213 0.59392 0.60826 0.61500 0.62629 0.64085 0.65194 0.67972 0.69442 0.70199 0.72400 0.72927 0.75353 0.77573 0.80612 0.81443 0.83629 0.85456 0.87072 0.88234 0.88414 0.91068 0.91505 0.93232 0.94019 0.95700 0.95776 0.97962 0.99672 1.00691 1.01900 1.02736 1.04600 1.07503 1.08167 1.08744 1.10182 1.11020 1.11656 1.12306 1.13364 1.13549 1.15985 1.16284 1.20314 1.21228 1.22030 1.23273 1.23775 1.26741 1.29553 1.31327 1.32870 1.36006 1.38458 1.41008 1.46895 1.47126 1.71557 1.73135 1.83420 22.26772 22.40350 22.46184 22.49938 22.55850 22.56428 22.58449 22.60929 22.63696 22.64464 22.65264 22.66277 22.68199 22.68652 22.71081 22.75444 22.76656 41.51329 41.56916 41.58666 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79999 -18.78762 -18.74423 -10.01838 -9.98489 -9.96944 -9.92815 -9.92363 -9.92044 -9.91659 -9.91120 -9.90218 -9.90173 -9.89471 -9.88883 -9.88664 -9.88426 -9.88343 -9.88254 -9.88229 -0.98919 -0.98101 -0.91420 -0.78764 -0.74743 -0.72638 -0.70110 -0.68191 -0.68137 -0.65651 -0.61714 -0.61090 -0.59387 -0.57696 -0.55816 -0.53768 -0.52255 -0.50002 -0.47431 -0.45660 -0.45003 -0.43164 -0.41906 -0.41011 -0.40748 -0.39729 -0.39567 -0.39127 -0.38297 -0.37529 -0.37292 -0.37017 -0.35965 -0.34634 -0.34484 -0.34004 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13240 0.85926 0.94261 0.93298 1.00433 1.15506 1.25313 0.19426 0.38747 0.48207 1.13254 0.85911 0.97755 0.86254 1.26552 1.09436 1.01234 0.39986 0.23689 0.36942 1.13234 0.85937 0.95413 0.89876 1.06107 1.15310 1.23341 0.25848 0.38579 0.45144 1.17457 0.81381 0.75204 0.50587 0.79573 0.77369 0.90936 -0.00079 -0.00492 -0.04662 1.17433 0.81408 0.72749 0.64374 0.85755 0.89796 0.89357 0.10928 0.16223 0.16221 1.17424 0.81417 0.72208 0.65927 0.89310 0.90522 0.88069 0.11009 0.16405 0.13872 1.17421 0.81426 0.72321 0.72253 0.94156 0.91067 0.87190 0.23153 0.20996 0.16715 1.17447 0.81406 0.76108 0.45237 0.75479 0.93444 0.88973 0.21564 0.00431 0.05223 1.17444 0.81406 0.74864 0.50218 0.88759 0.91612 0.78024 0.16063 0.05810 0.26408 1.17449 0.81410 0.75618 0.37885 0.86668 0.91223 0.76024 -0.14958 -0.08693 0.20613 1.17459 0.81384 0.80097 0.24713 0.80395 0.90796 0.74186 0.07832 0.04893 0.16284 1.17442 0.81426 0.75025 0.61213 0.76127 0.92197 0.93458 0.28151 0.12033 0.22070 1.17429 0.81389 0.74537 0.50071 0.88462 0.89491 0.84441 -0.07142 -0.06352 0.17089 1.17423 0.81432 0.72577 0.72307 0.87961 0.92424 0.91427 0.15624 0.25174 0.22168 1.17421 0.81429 0.72347 0.72992 0.90783 0.90076 0.91529 0.19953 0.21560 0.21535 1.17447 0.81385 0.77436 0.35610 0.89708 0.82993 0.79356 -0.00806 0.04260 0.14878 1.17442 0.81395 0.75680 0.56279 0.93200 0.89827 0.76914 0.18246 0.00164 0.21181 1.17432 0.81415 0.74578 0.52899 0.90847 0.89462 0.83314 0.18108 0.05677 0.25832 1.17437 0.81418 0.75083 0.52339 0.89324 0.92044 0.80548 0.02892 0.11298 0.22706 1.17444 0.81414 0.76003 0.51574 0.90196 0.92149 0.77083 0.04277 0.11168 0.18278 0.51251 0.28060 0.51190 0.26450 0.51182 0.27213 0.51368 0.25809 0.50900 0.26751 0.50978 0.27907 0.50631 0.21951 0.51344 0.25202 0.51652 0.27193 0.51281 0.27556 0.51358 0.27197 0.50773 0.27738 0.50799 0.27747 0.51173 0.26040 0.50797 0.27692 0.51277 0.25318 0.50741 0.27243 0.51151 0.21656 0.51282 0.26818 0.51516 0.25192 0.51530 0.25340 0.48467 0.16019 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.343561 -0.210116 -0.387905 0.327274 -0.442450 -0.461618 -0.766970 -0.053131 -0.306091 0.367615 0.219621 -0.591413 0.105867 -0.785181 -0.796270 0.177326 -0.303286 -0.395652 -0.250887 -0.195866 0.206898 0.223596 0.216044 0.228230 0.223495 0.211153 0.274186 0.234535 0.211555 0.211634 0.214457 0.214889 0.214536 0.227874 0.215115 0.234047 0.220155 0.271928 0.219009 0.232913 0.231303 0.355142 0.00000 1.74035160e-01 1.16198436e+00 5.78980634e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4424 2.9535 0.1472 2.9900 -101.0707 -114.3511 -119.0401 12.8573 -6.6370 0.1100 10.4166 -2.8638 -7.5528 12.8573 -6.6370 0.1100 176.7375 20.5411 -23.7573 -4.1041 47.7666 -37.2782 18.5373 -10.9590 5.5008 0.5695 -5521.5029 -3093.0159 -530.1558 122.5409 -316.8076 114.3178 -7.2992 -89.8351 -27.1686 -1553.7170 -1181.8660 -608.4749 -37.3767 -5.5548 -19.3744 0 -885.4784543 3.994E-9 5.443E-6 7.7444667,-2.1291787,-5.615288,9.559059,-4.9344171,0.0817838 C01 [X(C17H22O3)] 0.1740352 1.1619844 0.0578981 @ 0.000000093 0.000017483 -0.000007787 0.000003821 0.000004728 0.000000716 -0.000000246 0.000006017 -0.000002579 0.000003403 0.000017136 0.000004614 0.000000477 -0.000004924 0.000003518 -0.000007788 0.000004680 -0.000007258 0.000008249 0.000008267 -0.000001725 -0.000007055 -0.000011022 0.000002650 0.000002176 -0.000003021 -0.000002639 0.000004748 -0.000000627 0.000010836 0.000014968 -0.000013068 -0.000010806 -0.000000082 0.000009897 -0.000003415 -0.000011936 0.000009194 0.000007187 0.000001647 0.000007145 0.000000217 -0.000004450 0.000002645 0.000003535 0.000009158 -0.000001195 -0.000001456 0.000002796 -0.000011094 -0.000008346 -0.000000144 -0.000000313 0.000003912 -0.000002708 -0.000001420 0.000004724 0.000000014 0.000000540 0.000000824 -0.000004928 -0.000004834 -0.000000317 0.000000631 -0.000001080 -0.000005709 0.000002550 -0.000003109 0.000003865 -0.000000339 -0.000001625 0.000002729 -0.000002147 -0.000006695 -0.000004035 0.000000902 -0.000008509 -0.000007446 -0.000000378 -0.000006424 -0.000004049 0.000004852 0.000003158 -0.000004173 0.000000776 -0.000003423 0.000000091 0.000002540 0.000003110 -0.000006307 0.000000553 -0.000003194 -0.000006138 -0.000004292 -0.000003281 0.000002963 0.000000430 -0.000003164 0.000001711 0.000001425 -0.000004370 0.000005314 0.000003599 -0.000000382 0.000006603 -0.000007147 -0.000000792 0.000006276 -0.000006452 0.000002513 0.000005683 -0.000002361 -0.000002915 0.000002410 -0.000000850 0.000002588 0.000000070 -0.000001609 -0.000001837 0.000003889 -0.000001412 0.000000256 0.000004274 -0.000003484 0.000002961 -0.000004428 252.18009999999987 AuxInfo=1/0/N:12,14,15,7,8,19,20,6,9,17,18,5,10,13,16,11,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1OCCCCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s6;s9;s1s2;s8;s11;s10;s10;s3s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000098042 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C17H22O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 252.18009999999987 0 1 AuxInfo=1/0/N:12,14,15,7,8,19,20,6,9,17,18,5,10,13,16,11,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1OCCCCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s6;s9;s1s2;s8;s11;s10;s10;s3s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10432.inp" -scrdir="/scratch/" chk=000098042-Freq.chk nprocshared=4 mem=7GB #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 000098042 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000110 0.000024 0.119270 0.026676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.060138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1511.9655824810 244 568 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18009999999987 AuxInfo=1/0/N:12,14,15,7,8,19,20,6,9,17,18,5,10,13,16,11,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1OCCCCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s6;s9;s1s2;s8;s11;s10;s10;s3s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.342711 0.000000 4.247976 2.775523 0.000000 1.522118 2.866401 5.341319 0.000000 2.390954 4.337137 6.583348 1.556236 0.000000 2.940335 4.986404 6.812063 2.622815 1.551802 0.000000 2.494566 3.093767 5.758459 1.540261 2.545342 3.962259 0.000000 2.476213 2.942455 5.342622 1.523317 2.542214 3.045187 2.575422 0.000000 4.275760 6.444329 8.200565 3.951012 2.537108 1.514969 5.079184 4.469404 0.000000 4.998561 7.269364 8.709442 5.001573 3.640863 2.590522 6.112107 5.634073 1.365136 0.000000 1.407968 1.251413 2.899625 2.535304 3.740866 4.239363 3.095931 3.023773 5.626209 6.296966 0.000000 3.733500 3.691930 6.176062 2.562529 3.461830 4.079334 3.033622 1.353906 5.352758 6.624761 4.116318 0.000000 2.377097 2.459539 2.434947 3.818289 4.723993 4.961398 4.398977 4.391257 6.196869 6.576483 1.496688 5.558062 0.000000 6.452216 8.738650 10.220096 6.338819 4.871494 3.965410 7.323084 6.974782 2.510859 1.521655 7.778159 7.848655 8.048615 0.000000 4.870760 7.102885 8.087890 5.324663 4.245113 3.165864 6.495827 6.015371 2.556341 1.519306 5.991887 7.186265 5.927917 2.557623 0.000000 3.709374 3.025566 1.396166 5.060326 6.081385 6.241073 5.566811 5.383774 7.505307 7.846337 2.557393 6.434888 1.428316 9.325585 7.085874 0.000000 2.715094 3.690591 3.719180 4.215258 4.691191 4.802489 4.841018 5.083070 5.772910 5.889697 2.529158 6.354454 1.422608 7.278959 5.056110 2.443984 0.000000 4.829761 4.431112 2.447071 6.276882 7.131023 7.163923 6.797549 6.694764 8.288807 8.420835 3.851704 7.802789 2.467987 9.841895 7.447197 1.419148 2.809853 0.000000 4.115650 4.908442 4.233279 5.614760 5.986713 5.951642 6.212543 6.452081 6.759342 6.636788 3.834293 7.731900 2.473690 7.930206 5.555411 2.837314 1.407691 2.444819 0.000000 4.993935 5.203381 3.732833 6.509719 7.094452 7.044595 7.071950 7.151350 7.967763 7.891724 4.349088 8.369666 2.853005 9.218586 6.776205 2.455393 2.437010 1.407980 1.415054 0.000000 3.363534 5.021562 7.459564 2.161460 1.107604 2.188785 2.745029 2.827115 2.799729 4.047961 4.625205 3.332504 5.734633 5.047094 4.951248 7.066192 5.770182 8.171507 7.076549 8.179019 0.000000 2.578368 4.686691 6.801069 2.170421 1.107088 2.182717 2.727002 3.480048 2.746599 3.546502 3.936171 4.419577 4.704481 4.690638 4.031699 6.123254 4.406208 7.046821 5.617026 6.837366 1.784351 0.000000 3.407749 5.080160 6.926524 2.881843 2.177375 1.109246 4.291595 2.713027 2.149945 3.293837 4.533344 3.569470 5.388344 4.554349 3.930002 6.547920 5.462836 7.556123 6.636322 7.598349 2.499902 3.089975 0.000000 2.532542 4.628103 6.079372 2.816647 2.175345 1.103312 4.233548 3.287611 2.177863 2.765024 3.708593 4.518031 4.163407 4.275789 2.760832 5.397235 3.916151 6.215946 4.985567 6.047250 3.090232 2.554538 1.777104 0.000000 2.670094 3.581965 5.999877 2.178156 2.777037 4.228620 1.104230 3.513278 5.163766 6.025983 3.329266 4.114400 4.364877 7.175067 6.321358 5.599402 4.544217 6.690279 5.831657 6.789939 3.094780 2.495701 4.800298 4.412244 0.000000 3.454567 4.032756 6.766749 2.182002 2.781748 4.251993 1.104752 2.896240 5.204885 6.347307 4.144536 2.936081 5.483697 7.420890 6.962656 6.644790 5.896004 7.893041 7.268277 8.163301 2.519686 3.060435 4.470188 4.768361 1.784936 0.000000 2.823395 2.495607 5.183595 2.189440 3.510832 4.797305 1.100735 2.799853 6.036399 7.059794 2.896999 3.080886 4.249332 8.332100 7.327153 5.208962 4.961952 6.504926 6.304303 6.971278 3.753914 3.746384 5.009040 4.934936 1.799142 1.793536 0.000000 2.595776 3.079827 5.004475 2.218709 3.009205 2.969537 3.513252 1.099415 4.436638 5.483205 3.012204 2.123343 4.165086 6.884989 5.696492 5.043127 4.873231 6.292195 6.155020 6.769168 3.485236 3.947244 2.472947 2.961309 4.336814 3.957285 3.683966 0.000000 4.976986 7.035447 9.010661 4.339978 2.865070 2.214940 5.302240 4.758308 1.102706 2.111137 6.345217 5.400190 7.073088 2.668177 3.528483 8.399786 6.730603 9.260493 7.775940 8.989688 2.681488 3.152231 2.542025 3.127134 5.446623 5.194603 6.306210 4.877679 0.000000 4.570227 4.296003 6.513223 3.551202 4.368546 4.717788 4.114612 2.134564 5.959789 7.225600 4.815723 1.095159 6.194786 8.428265 7.784848 6.923391 7.078115 8.288353 8.413494 8.949460 4.219629 5.388002 3.997109 5.125160 5.198645 4.000649 4.058975 2.458478 5.976472 0.000000 4.194875 4.108706 6.764143 2.853163 3.697161 4.623595 2.770802 2.152072 5.773412 7.077348 4.606381 1.096051 6.094498 8.213573 7.744172 7.016234 6.851504 8.395815 8.252978 8.939056 3.343483 4.523646 4.259647 5.174185 3.843633 2.342615 2.805778 3.116633 5.688769 1.863363 0.000000 7.161784 9.408109 10.707237 7.134622 5.729229 4.624044 8.229922 7.637585 3.248917 2.180796 8.429385 8.524169 8.610044 1.108590 2.827226 9.809572 7.829245 10.249174 8.374914 9.600725 5.945912 5.639880 5.069518 4.816409 8.134427 8.362543 9.202893 7.413704 3.452340 9.007396 8.980919 0.000000 6.792810 9.127021 10.557117 6.775762 5.314554 4.621164 7.617710 7.599514 3.246048 2.181346 8.108200 8.517968 8.273613 1.108651 2.836554 9.565781 7.361138 9.989965 7.905503 9.244874 5.532524 4.905520 5.367924 4.844030 7.310499 7.747951 8.642108 7.578745 3.443009 9.186880 8.809776 1.776826 0.000000 6.800189 9.030966 10.742875 6.437228 4.909355 4.147141 7.332070 6.999527 2.634640 2.187063 8.173120 7.710902 8.619169 1.103968 3.515673 9.936413 7.960808 10.566297 8.733396 10.028594 4.837614 4.820545 4.605733 4.708163 7.249524 7.264483 8.376691 7.017075 2.315143 8.267770 7.985748 1.790675 1.791077 0.000000 5.298366 7.560063 8.469045 5.844258 4.762731 3.956717 6.842804 6.733608 3.293794 2.171735 6.391338 7.925166 6.188509 2.800760 1.108465 7.351297 5.121680 7.582199 5.453044 6.743871 5.475217 4.297199 4.850849 3.553533 6.491519 7.337852 7.689121 6.509894 4.176332 8.611166 8.395943 3.145521 2.626454 3.820603 0.000000 3.964999 6.118967 6.992016 4.620874 3.799119 2.764097 5.852120 5.291576 2.733238 2.200084 4.986845 6.543638 4.865884 3.524745 1.102012 5.999832 4.055746 6.395874 4.626866 5.806835 4.677352 3.657574 3.531748 2.029819 5.723934 6.446164 6.582339 4.905195 3.824288 7.144089 7.161558 3.854286 3.841311 4.369810 1.788320 0.000000 5.698190 7.825022 8.588408 6.190530 5.164872 3.904125 7.454812 6.704984 3.264929 2.172648 6.726005 7.860181 6.570298 2.840119 1.108493 7.604953 5.724147 7.868743 6.075484 7.183106 5.839618 5.071659 4.458779 3.455443 7.349782 7.922466 8.246794 6.244211 4.158013 8.346773 8.505675 2.659492 3.221977 3.843857 1.776126 1.786627 0.000000 2.311594 3.925012 4.588336 3.672744 3.866401 4.031487 4.323974 4.748132 4.875843 4.985757 2.698547 6.036849 2.158384 6.339978 4.269959 3.424848 1.092839 3.902569 2.177062 3.433547 4.940275 3.441723 4.836205 3.236951 3.927459 5.305062 4.673146 4.657142 5.809420 6.846704 6.466036 6.969588 6.384121 6.989165 4.290072 3.349149 5.073261 0.000000 5.816934 5.124418 2.683125 7.219503 8.148038 8.161964 7.706424 7.515899 9.315700 9.451036 4.734043 8.552239 3.459047 10.875020 8.450197 2.179697 3.908062 1.098224 3.440647 2.176075 9.171703 8.109048 8.484369 7.211096 7.647106 8.794408 7.315274 7.072871 10.286658 8.955180 9.162081 11.242230 11.040519 11.608714 8.601159 7.397854 8.806875 5.000754 0.000000 4.735194 5.841281 5.327611 6.168218 6.295284 6.188788 6.764451 7.123641 6.768792 6.444397 4.703100 8.431925 3.461064 7.604657 5.259255 3.931666 2.174646 3.438627 1.094366 2.183526 7.372272 5.787008 6.980639 5.240402 6.265890 7.770957 6.988722 6.851148 7.796858 9.155942 8.922534 8.019538 7.452392 8.474971 4.961947 4.477370 5.753959 2.513606 4.347668 0.000000 6.058027 6.281081 4.613403 7.576905 8.092085 7.977358 8.132220 8.229343 8.806710 8.605004 5.444470 9.456481 3.948420 9.860635 7.382823 3.443935 3.433979 2.169194 2.184479 1.095454 9.184516 7.784807 8.553186 6.953802 7.800369 9.221460 8.040485 7.816829 9.853232 10.022042 10.033101 10.178690 9.823566 10.731387 7.259267 6.480956 7.700260 4.346959 2.498120 2.523606 0.000000 5.219727 3.730278 0.991240 6.330485 7.559785 7.731796 6.730824 6.283981 9.102502 9.555964 3.883942 7.074667 3.266348 11.062752 8.851160 1.972700 4.415789 2.482040 4.672638 3.883441 8.444447 7.765693 7.826522 6.956606 6.953392 7.734490 6.117356 5.894793 9.938291 7.339621 7.673665 11.504753 11.390658 11.624355 9.212452 7.750485 9.287871 5.372393 2.285783 5.750517 4.586459 0.000000 C17H22O3 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 0 252.18009999999987 AuxInfo=1/0/N:12,14,15,7,8,19,20,6,9,17,18,5,10,13,16,11,4,3,2,1/E:(2,3)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,19.1/rA:42OO1OCCCCC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s5;s4;s4;s6;s9;s1s2;s8;s11;s10;s10;s3s13;s13;s16;s17;s18s19;s5;s5;s6;s6;s7;s7;s7;s8;s9;s12;s12;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3955044 0.2016963 0.1441134 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= 13530 NPrTT= 68382 LenC2= 11766 LenP2D= 36846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 7.11D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 237 237 237 237 237 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.015563752042 -885.021301726041 -0.005737973999 -885.262016732477 -0.240715006436 -884.426642125480 0.835374606997 -885.411491967318 -0.984849841838 -885.472499008288 -0.061007040970 -885.477917310555 -0.005418302268 -885.478248145134 -0.000330834579 -885.478315694332 -0.000067549198 -885.478321436553 -0.000005742221 -885.478442113475 -0.000120676923 -885.478442020510 0.000000092965 -885.478442476440 -0.000000455929 -885.478442629588 -0.000000153148 -885.478442703289 -0.000000073701 -885.478442705608 -0.000000002319 -885.478442705787 -0.000000000179 -885.478442705791 -0.000000000004 -885.478442706 18 8.809545397024e+02 -5.087768489426e+03 1.809369924537e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274513. IVT= 200578 IEndB= 200578 NGot= 939524096 MDV= 492602524 LenX= 492602524 LenY= 492542547 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454086255. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 4.88D+02 9.56D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.45D+02 2.10D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 6.28D-01 7.38D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 2.13D-04 8.26D-04. 71 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 1.72D-08 9.32D-06. 5 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 1.30D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 5.57D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.450 8.336 250.952 19.866 -12.674 128.602 347.319 -1.784 481.809 54.236 -41.515 214.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3672.900S 2017-06-21T18:20:27.000+02:00 -18.79999 -18.78763 -18.74423 -10.01838 -9.98490 -9.96944 -9.92815 -9.92363 -9.92044 -9.91659 -9.91120 -9.90218 -9.90173 -9.89471 -9.88883 -9.88664 -9.88425 -9.88343 -9.88254 -9.88229 -0.98919 -0.98101 -0.91421 -0.78764 -0.74743 -0.72638 -0.70110 -0.68191 -0.68137 -0.65651 -0.61713 -0.61090 -0.59387 -0.57696 -0.55816 -0.53768 -0.52255 -0.50002 -0.47431 -0.45659 -0.45003 -0.43164 -0.41906 -0.41011 -0.40748 -0.39729 -0.39567 -0.39127 -0.38297 -0.37529 -0.37292 -0.37017 -0.35965 -0.34634 -0.34484 -0.34004 -0.33306 -0.33194 -0.32487 -0.31864 -0.31686 -0.30830 -0.30603 -0.30040 -0.29736 -0.29160 -0.27805 -0.27430 -0.24392 -0.23849 -0.22935 -0.20819 -0.20372 -0.19335 -0.07848 -0.03902 -0.02604 0.00131 0.00324 0.02761 0.05798 0.08366 0.08800 0.09314 0.10615 0.10668 0.11332 0.11376 0.11982 0.13062 0.13184 0.13638 0.13790 0.14099 0.15017 0.15376 0.15913 0.16291 0.16730 0.16787 0.17572 0.18602 0.18941 0.19148 0.19751 0.20106 0.20509 0.21197 0.21409 0.21837 0.22970 0.23329 0.23861 0.24109 0.24760 0.25556 0.26139 0.26380 0.27011 0.27177 0.27260 0.27931 0.29093 0.30132 0.31029 0.32364 0.32524 0.32779 0.33704 0.34602 0.34970 0.35346 0.35753 0.36119 0.36580 0.36846 0.37305 0.37832 0.38476 0.39181 0.39267 0.39877 0.40153 0.40990 0.42158 0.42189 0.42701 0.43098 0.44406 0.46129 0.46528 0.46736 0.48031 0.49391 0.50370 0.50770 0.51091 0.52281 0.53138 0.53935 0.54734 0.55024 0.56410 0.58212 0.59393 0.60826 0.61501 0.62631 0.64085 0.65193 0.67972 0.69442 0.70199 0.72400 0.72927 0.75352 0.77573 0.80615 0.81443 0.83628 0.85456 0.87073 0.88234 0.88414 0.91068 0.91505 0.93232 0.94020 0.95700 0.95777 0.97962 0.99671 1.00690 1.01901 1.02736 1.04600 1.07503 1.08167 1.08744 1.10181 1.11020 1.11655 1.12306 1.13363 1.13549 1.15985 1.16284 1.20314 1.21228 1.22029 1.23273 1.23775 1.26742 1.29553 1.31326 1.32870 1.36006 1.38458 1.41008 1.46895 1.47126 1.71557 1.73135 1.83421 22.26772 22.40350 22.46184 22.49938 22.55850 22.56428 22.58449 22.60929 22.63696 22.64464 22.65264 22.66277 22.68199 22.68653 22.71081 22.75444 22.76656 41.51329 41.56916 41.58665 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 O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.343583 -0.210112 -0.387903 0.327279 -0.442442 -0.461594 -0.767019 -0.053103 -0.306132 0.367617 0.219657 -0.591421 0.105878 -0.785166 -0.796242 0.177356 -0.303330 -0.395648 -0.250865 -0.195882 0.206897 0.223585 0.216038 0.228226 0.223501 0.211164 0.274204 0.234516 0.211571 0.211639 0.214456 0.214890 0.214528 0.227872 0.215104 0.234037 0.220154 0.271929 0.219004 0.232896 0.231306 0.355139 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 O O O C C C C C C C C C C C C C C C C C -0.343583 -0.210112 -0.032764 0.327279 -0.011960 -0.017330 -0.058149 0.181413 -0.094562 0.367617 0.219657 -0.165327 0.105878 -0.127876 -0.126948 0.177356 -0.031401 -0.176644 -0.017969 0.035424 0.00000 -1.56090280e-01 -1.16585584e+00 2.17190813e-02 2.19450448e+02 8.33648290e+00 2.50952279e+02 1.98663465e+01 -1.26744828e+01 1.28602480e+02 -10.5906 -5.7757 -1.8339 0.0004 0.0005 0.0007 10.8870 19.6964 31.3678 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4237 19.6139 30.9549 40.5944 54.3189 73.0861 75.5599 102.4714 114.9572 131.6837 139.1790 174.9658 189.9175 196.3101 220.0759 231.1864 251.0999 277.3510 286.8117 288.4933 309.9357 354.2873 381.0364 387.2761 394.9712 420.6575 423.6248 448.3540 455.5211 478.9017 521.0448 530.8996 550.2742 564.3757 642.9331 674.4482 684.8597 715.3054 743.5959 755.3817 767.1025 782.5627 795.8280 825.2200 843.9709 850.1672 856.9246 924.7541 930.5102 946.8156 954.6240 980.4301 982.9003 985.9367 995.3211 1004.1422 1013.9874 1036.0986 1041.7808 1050.6259 1082.0616 1085.6157 1099.1157 1128.6068 1155.1590 1161.0120 1174.2597 1178.8236 1203.9254 1229.6424 1241.2694 1252.5417 1274.6164 1292.7059 1294.0914 1296.6878 1340.7606 1359.5601 1379.9481 1388.3560 1393.8322 1399.4447 1421.0100 1428.8679 1441.8911 1455.7073 1461.5457 1470.7368 1473.1062 1473.8165 1481.1398 1483.0503 1488.4313 1593.0248 1606.8780 1629.8550 1655.6860 1695.1209 2955.8929 2962.8307 2972.3386 2986.0004 2996.6089 3026.6217 3030.5547 3041.9171 3056.3751 3073.3131 3079.3788 3086.3882 3092.5630 3095.4773 3110.6949 3112.6314 3120.7418 3142.1449 3161.7646 3183.4731 3201.4506 3550.9312 5.0201 4.2034 2.7602 4.5283 3.3141 3.3403 4.3147 3.7284 3.4531 1.1106 3.0876 1.4847 1.9362 3.4315 1.2190 4.2443 2.7934 2.9793 3.1046 2.4503 2.5582 3.5271 2.4717 1.7826 2.0261 3.0133 2.8562 3.4799 3.2349 2.3657 3.3143 2.9088 6.3043 3.1053 4.2493 4.2616 2.5336 4.0433 1.6645 2.0724 2.0452 5.9270 2.2884 2.5129 2.8666 1.5042 1.8796 1.7470 1.3488 1.3874 1.3617 1.5373 1.9499 1.3361 1.2519 1.7046 2.4240 1.6862 2.2105 2.8264 1.6642 1.6801 1.8903 2.3586 1.3507 1.4670 1.0907 2.6274 2.1725 4.0028 2.0318 2.8741 1.4199 1.3632 1.3408 1.2626 1.4745 1.4416 1.2260 1.2971 7.0811 1.2419 1.1790 2.3428 1.0795 1.0502 1.0621 1.0618 1.0750 1.0475 1.0591 1.0887 2.5283 6.7539 6.6836 10.4710 4.7880 6.4607 1.0373 1.0387 1.0656 1.0581 1.0377 1.0970 1.0964 1.0968 1.0919 1.0973 1.0965 1.0980 1.0955 1.0624 1.0915 1.0887 1.1000 1.0893 1.0953 1.0968 1.1141 1.0658 0.0003 0.0010 0.0016 0.0044 0.0058 0.0105 0.0145 0.0231 0.0269 0.0113 0.0352 0.0268 0.0411 0.0779 0.0348 0.1337 0.1038 0.1350 0.1505 0.1202 0.1448 0.2608 0.2114 0.1575 0.1862 0.3142 0.3020 0.4122 0.3955 0.3197 0.5301 0.4830 1.1247 0.5828 1.0349 1.1421 0.7002 1.2189 0.5423 0.6967 0.7091 2.1386 0.8539 1.0082 1.2030 0.6406 0.8132 0.8802 0.6881 0.7328 0.7312 0.8706 1.1099 0.7652 0.7307 1.0126 1.4684 1.0665 1.4135 1.8381 1.1481 1.1666 1.3455 1.7701 1.0619 1.1650 0.8861 2.1512 1.8552 3.5659 1.8445 2.6567 1.3591 1.3422 1.3230 1.2508 1.5617 1.5700 1.3755 1.4730 8.1053 1.4330 1.4027 2.8181 1.3223 1.3113 1.3367 1.3532 1.3745 1.3406 1.3689 1.4109 3.3002 10.0983 10.1679 16.3884 7.7332 10.9379 5.3397 5.3723 5.5468 5.5584 5.4902 5.9206 5.9327 5.9797 6.0096 6.1063 6.1259 6.1627 6.1731 5.9981 6.2227 6.2146 6.3119 6.3367 6.4514 6.5489 6.7279 7.9176 0.0295 0.1542 0.0104 3.5813 0.4704 0.3365 1.1381 1.1097 1.4853 0.3358 1.2140 1.6567 0.5856 3.0413 0.4374 1.8371 1.3394 1.7889 3.1567 0.1964 3.4916 1.5773 29.0596 54.0160 43.4567 6.3402 3.0065 2.1957 14.3190 1.0941 14.0197 13.1934 5.1115 0.3998 12.1268 20.0779 5.7681 7.8216 4.0885 68.4362 22.7229 0.6841 3.4809 19.4736 54.8107 2.3121 19.8541 6.2884 67.9118 1.5609 3.1526 3.5610 4.7522 1.4527 6.3626 230.4886 202.5305 14.5225 5.8223 3.3604 7.9209 74.4379 100.0083 17.9857 93.9497 34.3813 9.5383 45.6914 4.0719 234.9422 8.8712 10.3569 5.7842 28.2441 28.7472 4.5952 1.8207 3.7968 32.4869 24.4696 12.4347 9.6475 23.8480 27.2001 3.8726 3.2749 3.9322 7.0563 12.3417 23.0717 9.6199 13.0426 20.2889 26.4191 31.9844 228.9443 5.1354 3.2085 43.7057 53.9731 12.7557 20.2169 32.2502 7.2855 49.5957 10.3914 9.1975 12.7846 60.3909 40.0194 45.9341 16.1434 4.3195 13.1998 9.2271 10.3194 18.3355 8.0409 20.2048 28.3700 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.01 -0.02 0.00 0.00 -0.01 -0.14 0.07 0.30 0.00 0.01 -0.04 0.00 0.02 -0.01 0.02 -0.01 0.01 0.00 0.04 -0.05 0.01 -0.02 -0.05 0.01 -0.01 0.04 0.00 -0.01 0.08 0.01 0.00 -0.02 -0.01 -0.01 -0.08 0.01 0.00 -0.04 -0.01 -0.02 0.11 -0.01 -0.01 0.08 -0.05 0.03 0.11 0.08 -0.04 -0.21 -0.03 0.02 0.07 0.10 -0.06 -0.25 0.05 -0.02 -0.11 0.00 0.02 -0.02 0.00 0.03 0.00 0.04 -0.02 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