Gaussian 09 GINC-KIMIK2022 CBGUSER 000219386 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:20,21,3,4,5,16,18,17,19,10,12,11,13,14,15,8,9,6,7,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30367.inp" -scrdir="/scratch/" chk=000219386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000219386 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21 6 7 4 5 22 23 6 24 25 7 26 27 8 9 10 12 11 13 16 28 17 29 18 30 19 31 16 18 20 17 19 21 32 33 34 35 36 37 38 39 40 41 1.216 1.2183 1.5324 1.5347 1.1127 1.1078 1.5189 1.111 1.1103 1.5157 1.1062 1.1126 1.4889 1.489 1.4024 1.4062 1.4029 1.4067 1.3946 1.1002 1.3942 1.0913 1.3934 1.0937 1.3934 1.095 1.4048 1.4057 1.4933 1.406 1.4051 1.4923 1.0884 1.0882 1.0876 1.0884 1.0984 1.1008 1.0985 1.0989 1.0987 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 1 1 4 2 2 5 6 6 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 14 14 14 36 36 37 15 15 15 39 39 40 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 8 8 5 9 9 10 12 12 11 13 13 16 28 28 17 29 29 18 30 30 19 31 31 18 20 20 19 21 21 14 32 32 15 33 33 14 34 34 15 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.3559 109.2769 109.5825 109.2174 110.1967 106.0073 110.8543 110.3805 109.9147 112.1052 107.955 105.4522 110.6028 110.4159 109.7785 111.8323 108.9713 105.0796 120.3114 121.2706 118.4037 120.1995 120.8807 118.9197 122.4952 118.1242 119.3683 122.858 117.9839 119.1552 120.2632 120.3117 119.4223 120.4333 120.259 119.3074 120.4957 119.1077 120.3961 120.6017 118.9592 120.4389 119.5001 120.2673 120.2297 119.428 120.2507 120.3176 120.3256 119.5436 120.1307 120.2909 119.8034 119.9057 120.0407 119.8757 120.083 120.0899 119.8359 120.0741 112.4314 110.576 112.397 107.0967 106.9698 107.058 112.4764 112.5313 110.6355 106.8868 106.9654 107.0131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 24 24 25 25 3 3 26 26 27 27 1 1 4 4 2 2 5 5 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 21 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 1 8 1 8 1 8 2 9 2 9 2 9 10 12 10 12 11 13 11 13 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 10 32 10 32 12 34 12 34 36 37 38 36 37 38 11 33 11 33 13 35 13 35 39 40 41 39 40 41 77.438 -47.3894 -163.2954 -43.9533 -168.7808 75.3132 -159.7063 75.4663 -40.4397 70.6989 -164.9782 -49.5837 -167.8757 -43.5527 71.8418 -51.8104 72.5126 -172.0929 57.4035 -123.9557 -178.7506 -0.1098 -63.0346 115.6063 -86.1377 93.7201 150.3533 -29.789 34.6263 -145.5159 -156.3571 22.3543 25.0157 -156.2729 169.5914 -9.7719 -10.2654 170.3714 179.2666 -0.1206 0.5706 -178.8166 -179.7219 0.0226 -0.969 178.7755 -179.5121 0.2802 -0.156 179.6363 179.7562 -0.1025 0.3687 -179.4901 0.0723 -179.9016 179.4649 -0.5089 -0.0676 179.9676 -179.8619 0.1733 0.7199 -179.5347 -179.0213 0.7242 -0.3561 179.7459 179.5006 -0.3975 -0.3261 179.6476 179.0546 -0.9717 -0.0695 -179.8144 -179.4505 0.8047 150.6683 -89.6824 29.8948 -29.9555 89.6938 -150.729 0.0829 -179.9524 -179.2095 0.7552 0.1281 -179.974 179.4201 -0.6821 -150.8786 -30.0829 89.568 29.8353 150.631 -89.7181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 246 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11436 LenP2D= 36112. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 6.88D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00305 0.00336 0.00520 0.00647 0.00821 0.00862 0.00934 0.01336 0.01540 0.01556 0.01687 0.01760 0.02016 0.02018 0.02050 0.02066 0.02070 0.02088 0.02097 0.02098 0.02106 0.02111 0.02113 0.02118 0.02198 0.02393 0.03368 0.03394 0.03677 0.04185 0.04928 0.05298 0.05491 0.06541 0.07143 0.07153 0.07302 0.07314 0.08335 0.08938 0.09231 0.12450 0.12696 0.12822 0.15507 0.15950 0.15990 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16017 0.16033 0.16078 0.16112 0.21204 0.21998 0.22018 0.22149 0.22323 0.22950 0.22958 0.23968 0.24259 0.24671 0.24973 0.24993 0.25006 0.25197 0.25849 0.27504 0.28850 0.30164 0.30730 0.31203 0.32133 0.32335 0.32413 0.32609 0.32838 0.32923 0.33133 0.33187 0.33367 0.33541 0.33598 0.33802 0.33825 0.33847 0.33864 0.34048 0.34249 0.34387 0.34763 0.34934 0.34998 0.35016 0.35081 0.35445 0.41195 0.41305 0.41604 0.41727 0.44566 0.44882 0.45046 0.45135 0.45615 0.45678 0.46665 0.48261 0.54701 0.78366 0.95844 RFO step: Lambda=-2.07813012D-07. 1 2 3 0.00154852 0.00000138 0.00000000 0.00000075 0.00000018 0.00000018 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 A72 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 2.40199 2.40661 2.92937 2.95403 2.08947 2.09105 2.90453 2.08087 2.09499 2.88421 2.08629 2.08719 2.82937 2.83516 2.68754 2.68993 2.68641 2.68861 2.66610 2.07064 2.66393 2.06905 2.65615 2.06982 2.65632 2.06955 2.68168 2.68788 2.86737 2.68258 2.68725 2.86646 2.07234 2.07219 2.07280 2.07241 2.08672 2.09337 2.08619 2.08617 2.08602 2.09314 1.97123 1.88534 1.91686 1.89966 1.91276 1.87530 1.95481 1.94094 1.88921 1.96144 1.84065 1.87052 1.93711 1.90771 1.90540 1.94634 1.88592 1.87999 2.07017 2.10428 2.10802 2.09056 2.09611 2.09535 2.14612 2.06298 2.07361 2.14843 2.06796 2.06675 2.09552 2.10597 2.08008 2.10407 2.10237 2.07672 2.10566 2.06183 2.11569 2.10794 2.05777 2.11747 2.06259 2.11118 2.10934 2.06146 2.11116 2.11042 2.11821 2.08159 2.08336 2.11410 2.08746 2.08162 2.11044 2.09066 2.08208 2.11201 2.08988 2.08130 1.94742 1.93391 1.94690 1.87098 1.88939 1.87180 1.94674 1.94803 1.93321 1.88953 1.87086 1.87205 1.35405 -0.85691 -2.90725 -0.74790 -2.95886 1.27399 -2.78823 1.28400 -0.76634 1.21145 -2.91783 -0.86551 -2.97799 -0.82409 1.22823 -0.93174 1.22216 -3.00871 0.95008 -2.23196 -3.13329 -0.03214 -1.10109 2.00006 -1.57027 1.51946 2.58135 -0.61211 0.51837 -2.67509 -2.79458 0.31339 0.38824 -2.78696 3.09611 -0.03492 0.00654 -3.12448 3.11536 0.03529 0.00757 -3.07249 -3.13161 0.00689 -0.02220 3.11629 -3.13165 0.00265 -0.00061 3.13369 3.13546 -0.00307 0.00393 -3.13460 0.01526 -3.11948 3.09623 -0.03850 -0.00597 3.13555 -3.14038 0.00115 0.01429 -3.13088 -3.12410 0.01390 -0.00075 -3.14118 3.13768 -0.00275 -0.02310 3.11163 3.10559 -0.04286 0.00830 -3.12973 -3.12041 0.02475 2.62455 -1.57524 0.50884 -0.53029 1.55310 -2.64600 0.00901 -3.13251 -3.11456 0.02710 -0.00566 3.13477 3.11791 -0.02483 -2.63060 -0.51441 1.57026 0.52952 2.64572 -1.55280 -0.00001 -0.00006 0.00006 0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00007 -0.00003 0.00003 -0.00001 0.00002 0.00005 0.00006 0.00003 0.00002 0.00004 0.00000 0.00003 0.00000 0.00004 0.00003 0.00003 0.00003 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00007 0.00007 -0.00013 0.00006 0.00001 -0.00007 -0.00009 0.00006 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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-0.00001 -0.00006 0.00011 -0.00150 -0.00150 -0.00146 -0.00161 -0.00162 -0.00157 -0.00002 -0.00003 -0.00002 -0.00004 0.00002 -0.00010 0.00003 -0.00010 0.00142 0.00145 0.00147 0.00142 0.00144 0.00147 -0.00011 -0.00012 0.00012 -0.00013 0.00003 -0.00004 0.00027 0.00001 -0.00001 0.00010 0.00002 -0.00002 0.00015 0.00032 -0.00009 0.00003 -0.00002 0.00004 0.00008 0.00010 0.00005 0.00006 0.00009 0.00000 0.00006 0.00001 0.00008 0.00006 0.00008 0.00007 0.00004 0.00005 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00003 0.00001 0.00002 0.00025 -0.00016 -0.00010 0.00010 -0.00001 -0.00009 -0.00003 0.00027 0.00004 -0.00043 0.00010 0.00006 0.00011 0.00009 0.00019 -0.00022 -0.00018 0.00000 0.00026 0.00019 -0.00045 0.00034 0.00009 -0.00042 -0.00021 0.00009 0.00014 0.00011 -0.00011 0.00000 -0.00007 0.00000 0.00008 -0.00003 0.00006 -0.00002 -0.00008 0.00017 -0.00009 0.00003 0.00004 -0.00007 -0.00002 0.00001 0.00001 -0.00006 0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00007 -0.00005 -0.00001 0.00002 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00010 -0.00004 -0.00004 -0.00002 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00019 0.00057 0.00031 0.00001 0.00040 0.00014 0.00027 0.00066 0.00040 0.00056 0.00042 0.00059 0.00058 0.00045 0.00061 0.00052 0.00039 0.00055 0.00106 0.00107 0.00106 0.00107 0.00098 0.00098 0.00018 0.00043 0.00013 0.00038 0.00036 0.00062 -0.00026 0.00016 -0.00026 0.00016 0.00042 0.00020 0.00015 -0.00007 -0.00027 -0.00046 -0.00069 -0.00089 0.00013 -0.00024 0.00052 0.00016 -0.00023 -0.00016 -0.00001 0.00006 0.00019 0.00015 -0.00002 -0.00006 0.00042 0.00008 0.00061 0.00027 0.00006 0.00009 -0.00002 0.00002 -0.00007 -0.00022 0.00030 0.00015 0.00002 0.00012 0.00006 0.00016 0.00003 0.00038 -0.00013 0.00022 -0.00021 -0.00006 -0.00005 0.00009 -0.00147 -0.00147 -0.00142 -0.00163 -0.00163 -0.00158 -0.00006 -0.00009 -0.00007 -0.00011 0.00002 -0.00008 0.00003 -0.00007 0.00143 0.00144 0.00147 0.00142 0.00143 0.00146 2.40187 2.40649 2.92949 2.95391 2.08950 2.09101 2.90479 2.08089 2.09498 2.88431 2.08632 2.08717 2.82952 2.83548 2.68745 2.68996 2.68639 2.68865 2.66619 2.07074 2.66398 2.06911 2.65624 2.06982 2.65639 2.06956 2.68175 2.68794 2.86745 2.68265 2.68729 2.86651 2.07235 2.07221 2.07282 2.07243 2.08675 2.09338 2.08619 2.08620 2.08603 2.09316 1.97148 1.88517 1.91676 1.89977 1.91274 1.87521 1.95478 1.94121 1.88925 1.96101 1.84075 1.87058 1.93723 1.90780 1.90559 1.94612 1.88574 1.87999 2.07044 2.10447 2.10757 2.09090 2.09620 2.09493 2.14590 2.06307 2.07375 2.14854 2.06785 2.06676 2.09545 2.10597 2.08016 2.10404 2.10243 2.07669 2.10558 2.06200 2.11560 2.10797 2.05781 2.11740 2.06256 2.11119 2.10936 2.06140 2.11118 2.11046 2.11824 2.08158 2.08336 2.11417 2.08741 2.08160 2.11046 2.09062 2.08210 2.11200 2.08986 2.08133 1.94741 1.93400 1.94687 1.87094 1.88938 1.87181 1.94675 1.94805 1.93322 1.88952 1.87081 1.87207 1.35423 -0.85634 -2.90693 -0.74789 -2.95846 1.27413 -2.78796 1.28465 -0.76594 1.21201 -2.91741 -0.86493 -2.97741 -0.82364 1.22884 -0.93122 1.22255 -3.00816 0.95114 -2.23089 -3.13223 -0.03108 -1.10011 2.00104 -1.57009 1.51989 2.58147 -0.61172 0.51873 -2.67447 -2.79484 0.31356 0.38798 -2.78680 3.09653 -0.03472 0.00670 -3.12455 3.11509 0.03483 0.00688 -3.07338 -3.13148 0.00665 -0.02168 3.11645 -3.13188 0.00250 -0.00063 3.13375 3.13565 -0.00292 0.00391 -3.13467 0.01568 -3.11940 3.09685 -0.03823 -0.00591 3.13565 -3.14040 0.00117 0.01422 -3.13110 -3.12380 0.01406 -0.00073 -3.14107 3.13774 -0.00260 -0.02307 3.11201 3.10547 -0.04264 0.00809 -3.12979 -3.12046 0.02485 2.62308 -1.57671 0.50742 -0.53192 1.55147 -2.64758 0.00895 -3.13261 -3.11463 0.02700 -0.00565 3.13470 3.11794 -0.02490 -2.62918 -0.51297 1.57174 0.53094 2.64714 -1.55133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000021 0.008081 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.389684e-07 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 1 2 3 3 3 3 4 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 18 19 20 20 20 21 21 21 6 7 4 5 22 23 6 24 25 7 26 27 8 9 10 12 11 13 16 28 17 29 18 30 19 31 16 18 20 17 19 21 32 33 34 35 36 37 38 39 40 41 1.2711 1.2735 1.5502 1.5632 1.1057 1.1065 1.537 1.1012 1.1086 1.5263 1.104 1.1045 1.4972 1.5003 1.4222 1.4235 1.4216 1.4228 1.4108 1.0957 1.4097 1.0949 1.4056 1.0953 1.4057 1.0952 1.4191 1.4224 1.5173 1.4196 1.422 1.5169 1.0966 1.0966 1.0969 1.0967 1.1042 1.1078 1.104 1.104 1.1039 1.1076 -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 = 0.0|-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 = 0.0001|-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 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 4 4 4 5 5 22 3 3 3 6 6 24 3 3 3 7 7 26 1 1 4 2 2 5 6 6 10 7 7 11 8 8 16 9 9 17 8 8 18 9 9 19 16 16 18 17 17 19 10 10 14 11 11 15 12 12 14 13 13 15 14 14 14 36 36 37 15 15 15 39 39 40 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 4 8 8 5 9 9 10 12 12 11 13 13 16 28 28 17 29 29 18 30 30 19 31 31 18 20 20 19 21 21 14 32 32 15 33 33 14 34 34 15 35 35 36 37 38 37 38 38 39 40 41 40 41 41 112.9429 108.0219 109.8282 108.8427 109.593 107.447 112.0026 111.2074 108.244 112.3823 105.4616 107.1729 110.9885 109.3036 109.1715 111.517 108.0553 107.7156 118.6123 120.5661 120.7806 119.7803 120.0981 120.0546 122.9634 118.2003 118.809 123.0958 118.4853 118.4162 120.0646 120.6632 119.1798 120.5545 120.4572 118.9871 120.6453 118.1343 121.2202 120.776 117.9015 121.3222 118.1776 120.9618 120.8565 118.1131 120.9608 120.9179 121.3645 119.2666 119.3678 121.1292 119.6028 119.268 120.9193 119.7862 119.2942 121.0091 119.7412 119.2497 111.579 110.8046 111.5494 107.1994 108.2543 107.2463 111.5399 111.6138 110.7646 108.2621 107.1923 107.2606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 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 5 5 5 22 22 22 23 23 23 4 4 4 22 22 22 23 23 23 3 3 24 24 25 25 3 3 26 26 27 27 1 1 4 4 2 2 5 5 6 6 12 12 6 6 10 10 7 7 13 13 7 7 11 11 8 8 28 28 9 9 29 29 8 8 30 30 9 9 31 31 18 18 20 20 16 16 20 20 16 16 16 18 18 18 19 19 21 21 17 17 21 21 17 17 17 19 19 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 16 16 16 16 18 18 18 18 20 20 20 20 20 20 17 17 17 17 19 19 19 19 21 21 21 21 21 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 1 8 1 8 1 8 2 9 2 9 2 9 10 12 10 12 11 13 11 13 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 14 32 14 32 15 33 15 33 14 34 14 34 15 35 15 35 10 32 10 32 12 34 12 34 36 37 38 36 37 38 11 33 11 33 13 35 13 35 39 40 41 39 40 77.5812 -49.0972 -166.5729 -42.8515 -169.5299 72.9944 -159.754 73.5676 -43.9081 69.4112 -167.1796 -49.5903 -170.6262 -47.217 70.3723 -53.3848 70.0245 -172.3862 54.4354 -127.8819 -179.5244 -1.8417 -63.0877 114.595 -89.9699 87.0584 147.9004 -35.0713 29.7005 -153.2712 -160.1179 17.9561 22.2448 -159.6812 177.3938 -2.0009 0.375 -179.0198 178.4968 2.0221 0.4339 -176.0408 -179.4279 0.3946 -1.272 178.5504 -179.4302 0.152 -0.035 179.5471 179.6488 -0.1761 0.2253 -179.5996 0.8741 -178.733 177.4011 -2.2061 -0.342 179.654 -179.9302 0.0658 0.819 -179.3864 -178.9979 0.7967 -0.043 -179.9766 179.7758 -0.1578 -1.3235 178.2832 177.9373 -2.4559 0.4755 -179.32 -178.7861 1.4183 150.3757 -90.2548 29.1543 -30.3833 88.9862 -151.6047 0.5163 -179.4797 -178.451 1.5529 -0.3246 179.6093 178.6432 -1.4229 -150.7224 -29.4734 89.9695 30.3392 151.5883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.20209999999986 AuxInfo=1/0/N:20,21,3,4,5,16,18,17,19,10,12,11,13,14,15,8,9,6,7,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.069315 0.000000 2.950448 3.176452 0.000000 2.376961 3.212859 1.532378 0.000000 3.770237 2.374716 1.534717 2.548052 0.000000 1.216020 4.024644 2.512413 1.518855 3.195550 0.000000 4.909615 1.218296 2.507946 3.117620 1.515698 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2.169807 10.357027 2.179187 8.949118 3.432105 10.964122 1.096671 11.342318 2.758994 7.637406 6.156550 6.572538 7.685179 6.185133 6.788185 7.046768 5.010210 10.991148 2.519082 8.598774 4.340380 12.060072 0.000000 6.892478 7.678114 8.552651 7.475811 8.364958 6.362388 8.567394 4.901618 10.009509 4.616348 11.104874 4.108584 10.438545 2.180406 12.776374 3.427672 12.421056 2.724050 11.827334 1.104247 14.256326 8.804466 9.500919 7.231567 8.058510 9.219408 7.436925 5.551961 11.030051 4.826578 9.758495 3.748497 13.272631 2.518195 12.270044 0.000000 7.083313 7.372117 8.464149 7.208155 8.410260 6.340042 8.385629 4.868803 9.745162 4.348841 10.931057 4.340243 10.005785 2.173363 12.395035 3.088454 12.177103 3.080554 11.353265 1.107762 13.834921 8.879282 9.281648 6.780584 7.666994 9.386018 7.635169 5.181551 10.981400 5.187963 9.236616 3.207719 13.086796 3.185667 11.695077 1.780427 0.000000 7.178475 6.702393 8.223664 7.198684 7.845076 6.379494 7.746260 4.900298 9.095529 4.112544 10.313007 4.609631 9.324067 2.179820 11.737509 2.718573 11.548995 3.433081 10.674188 1.103962 13.172447 8.677979 9.090506 6.719036 7.881335 8.738557 6.984476 4.795421 10.400277 5.569297 8.535612 2.507166 12.478542 3.756682 11.005286 1.789355 1.780735 0.000000 10.808397 6.908501 7.861668 8.664742 7.437183 10.066264 6.368519 10.737133 4.903084 10.176009 4.611648 12.158285 4.108710 12.518447 2.179270 11.139918 3.428195 12.966487 2.723591 13.613554 1.103954 8.647071 7.086474 8.216663 8.932349 7.312642 8.365577 9.103137 5.551006 12.681323 4.828654 10.909473 3.750159 14.053212 2.517478 14.515311 13.969681 13.356066 0.000000 10.438122 7.211006 7.463049 8.501330 7.137429 9.883478 6.387197 10.757749 4.904345 10.411455 4.111607 12.150861 4.611119 12.832135 2.180132 11.515859 2.720725 13.101622 3.433415 14.046722 1.103876 8.064802 6.620681 8.275871 8.719904 6.799354 8.145649 9.392926 4.797971 12.537819 5.572138 11.440390 2.511319 14.159565 3.756495 14.875891 14.472215 13.880613 1.789136 0.000000 10.877559 7.038024 7.928741 8.953586 7.262438 10.233865 6.346456 10.928677 4.874040 10.411637 4.346607 12.321970 4.339332 12.731594 2.172344 11.380724 3.085767 13.144307 3.079971 13.838128 1.107643 8.596937 7.268403 8.614878 9.365618 6.908870 8.139314 9.360406 5.168516 12.813867 5.185135 11.175995 3.196999 14.214494 3.184978 14.662293 14.323008 13.539312 1.780015 1.780733 0.000000 0.7470379 0.1140688 0.1014550 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= 235 235 235 236 236 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13861 NPrTT= 70626 LenC2= 11326 LenP2D= 35649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 234 234 234 234 234 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.885589771535 -885.028788069098 -0.143198297563 -885.172601154895 -0.143813085797 -884.331468421938 0.841132732956 -885.205978313780 -0.874509891842 -885.290335335830 -0.084357022050 -885.291677497716 -0.001342161885 -885.291805326529 -0.000127828813 -885.291824610846 -0.000019284317 -885.291844137239 -0.000019526393 -885.291843762444 0.000000374795 -885.291844505621 -0.000000743177 -885.291844557102 -0.000000051481 -885.291844585734 -0.000000028633 -885.291844586628 -0.000000000894 -885.291844586762 -0.000000000134 -885.291844586766 -0.000000000003 -885.291844586755 0.000000000011 -885.291844587 18 8.818392813331e+02 -5.088056927556e+03 1.807369274022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61450285e+00 -5.85288928e-02 -2.44824897e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.042395865 -0.041519502 0.048852590 0.017979687 0.057382753 -0.047457427 0.002427576 -0.017328555 0.002552129 -0.007198512 0.000292734 -0.015213948 -0.000320827 0.006003323 0.016942053 -0.034050675 0.036830035 -0.044007877 -0.017149843 -0.045284675 0.045390497 0.002288143 -0.006159037 0.001864998 0.005698889 0.003440741 -0.002167223 -0.016164696 -0.004954755 -0.007218024 0.006366254 -0.005855157 0.008312725 0.010336716 -0.005174470 0.005019191 0.000061337 0.010264851 -0.007291556 0.000228505 0.008182449 -0.000060795 -0.005703397 -0.004890611 -0.000979869 -0.002156397 0.002125791 -0.000213637 -0.000406948 -0.003205359 0.001611307 0.003002924 -0.001945870 0.001584420 0.000231783 0.003679281 -0.002438797 0.002650501 0.011843775 -0.002093358 -0.012057563 -0.005140601 -0.001447588 -0.000295169 0.002393001 -0.003358884 -0.000992943 0.000488751 0.000406344 0.003407253 -0.004187877 0.003660139 0.001515901 -0.000148781 0.003626821 -0.000394891 -0.001093798 -0.002530083 -0.001716212 -0.002176131 -0.004157708 0.002707367 0.002832658 0.001174628 0.001361504 -0.001475200 0.001280828 -0.000184133 -0.001957668 0.000492362 0.001741878 -0.000068076 0.000550671 -0.003161837 0.004006021 -0.001257453 -0.001944991 -0.004625284 0.001804973 0.005201448 0.002844643 0.000734342 -0.004117000 0.001584858 -0.002827550 0.003780650 0.000134700 0.002110958 0.001734685 0.001553011 -0.004333073 -0.003842322 0.001403374 -0.000302156 -0.000926991 0.002279634 -0.003017681 0.000959148 -0.003545944 0.001576311 -0.003292668 0.001170969 0.002826402 0.057382753 0.013770608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -885.306879377370 -885.306943754782 -0.000064377413 -885.306943038497 0.000000716285 -885.306944029805 -0.000000991308 -885.306944126474 -0.000000096669 -885.306944137210 -0.000000010736 -885.306944138044 -0.000000000834 -885.306944138061 -0.000000000017 -885.306944138042 0.000000000019 -885.306944138 9 8.807203762443e+02 -5.037596048805e+03 1.782851817314e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326632. IVT= 209132 IEndB= 209132 NGot= 939524096 MDV= 447103965 LenX= 447103965 LenY= 447041024 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.754575 -18.741941 -9.990483 -9.978383 -9.935262 -9.924703 -9.924370 -9.921637 -9.918313 -9.917015 -9.916636 -9.910292 -9.907512 -9.905665 -9.905123 -9.904546 -9.904159 -9.903796 -9.902482 -9.898095 -9.894577 -0.947511 -0.936029 -0.793873 -0.779245 -0.734102 -0.717999 -0.706335 -0.688746 -0.674310 -0.662564 -0.638798 -0.626073 -0.574175 -0.561026 -0.550646 -0.545448 -0.530831 -0.503424 -0.485001 -0.454801 -0.439004 -0.431001 -0.420312 -0.414900 -0.411000 -0.404068 -0.395117 -0.386968 -0.386128 -0.385211 -0.375636 -0.373522 -0.371037 -0.364026 -0.356312 -0.348045 -0.343824 -0.339858 -0.335074 -0.323363 -0.317646 -0.312269 -0.310687 -0.304998 -0.303963 -0.298745 -0.290365 -0.285053 -0.240972 -0.231304 -0.226308 -0.218346 -0.203564 -0.192444 -0.098802 -0.084692 -0.051443 -0.036884 -0.011650 -0.000888 0.073319 0.085609 0.091917 0.094338 0.097909 0.102508 0.106801 0.109776 0.115363 0.124912 0.129031 0.136137 0.142119 0.146096 0.147711 0.153013 0.155760 0.156621 0.158678 0.164565 0.166647 0.169407 0.176787 0.179380 0.185342 0.190102 0.197415 0.201066 0.208614 0.219437 0.226766 0.233871 0.236419 0.245155 0.246666 0.249515 0.253014 0.262265 0.265789 0.274251 0.277994 0.288654 0.290629 0.297604 0.303858 0.313767 0.318086 0.324262 0.330386 0.332620 0.342284 0.346726 0.353173 0.354722 0.359512 0.362646 0.370252 0.373660 0.377750 0.381037 0.384816 0.390798 0.391856 0.398289 0.402006 0.408488 0.410696 0.412418 0.420844 0.423607 0.428884 0.438552 0.443961 0.452317 0.462386 0.466157 0.470741 0.481881 0.488246 0.502366 0.508526 0.511281 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13254 0.85916 0.97499 0.86579 1.13552 1.22252 1.00744 0.35316 0.36751 0.31116 1.13252 0.85917 0.97181 0.87273 1.27382 1.02784 1.06757 0.43618 0.25964 0.34785 1.17432 0.81424 0.72501 0.64260 0.88456 0.87313 0.88804 0.13619 0.15424 0.13972 1.17424 0.81412 0.72291 0.66689 0.87543 0.91863 0.89109 0.10846 0.18907 0.15946 1.17425 0.81413 0.72273 0.67944 0.88679 0.90978 0.88758 0.14839 0.16222 0.14167 1.17466 0.81377 0.79051 0.39170 0.83027 0.88558 0.73039 0.10121 0.06755 0.12244 1.17467 0.81373 0.79278 0.37657 0.89183 0.79430 0.75939 0.05730 0.08480 0.12360 1.17436 0.81388 0.75300 0.46431 0.91021 0.89278 0.80316 -0.19919 -0.11164 0.18478 1.17437 0.81388 0.75287 0.46959 0.88483 0.87836 0.84252 -0.04591 -0.11997 0.04120 1.17441 0.81390 0.75494 0.58731 0.95261 0.90921 0.74133 0.17665 0.05991 0.21090 1.17440 0.81396 0.75363 0.56867 0.90729 0.87393 0.82386 0.11539 0.10859 0.20683 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0.51587 0.25177 0.51543 0.24896 0.50960 0.26351 0.50590 0.25559 0.50977 0.26162 0.50929 0.26110 0.50959 0.26133 0.50540 0.25286 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.229799 -0.249124 -0.432039 -0.520317 -0.526984 0.091916 0.131042 0.314341 0.308254 -0.381176 -0.346552 -0.358011 -0.350473 0.444931 0.442652 -0.408764 -0.402375 -0.383787 -0.383144 -0.806215 -0.803244 0.258967 0.225257 0.252902 0.235648 0.216838 0.252213 0.292205 0.236542 0.270097 0.275930 0.235298 0.234557 0.232362 0.235612 0.226889 0.238511 0.228612 0.229610 0.229077 0.241740 0.00000 -1.51386222e+00 -1.15224525e-01 -3.55522644e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8479 -0.2929 -0.9036 3.9634 -105.2792 -110.3670 -125.0814 22.0816 -3.8133 -3.4335 8.2967 3.2088 -11.5055 22.0816 -3.8133 -3.4335 -99.4193 -33.2494 -18.9904 16.5271 -11.3652 -42.0544 -9.9829 -27.3437 -13.6360 13.7340 -8639.9726 -3431.7935 -505.2947 -1461.9381 124.2940 -1798.7336 167.9124 10.0517 256.8144 -1942.9294 -1764.5699 -708.1034 80.6394 -82.0484 -711.9654 0 -885.3069441 9.522E-9 3.095E-5 6.1683925,2.385681,-8.5540735,16.4171542,-2.8350693,-2.5527248 C01 [X(C19H20O2)] -1.5138622 -0.1152245 -0.3555226 @ -0.000004199 0.000005327 -0.000006215 -0.000032681 -0.000043925 0.000031620 -0.000055750 0.000033691 0.000048243 -0.000024719 -0.000038711 -0.000090376 -0.000002300 -0.000072217 0.000016197 0.000077345 -0.000012476 0.000043413 0.000100615 0.000150236 -0.000073223 -0.000045243 0.000063268 0.000028087 -0.000048647 -0.000082891 0.000039480 0.000006776 -0.000062340 0.000007367 0.000024829 0.000020659 -0.000009199 0.000029023 -0.000054595 -0.000033735 0.000021259 0.000019076 -0.000000971 0.000006122 0.000016370 0.000004392 -0.000019394 -0.000004339 -0.000002078 -0.000015550 0.000033563 0.000032817 0.000003733 -0.000014635 -0.000007056 0.000015272 0.000014101 -0.000023338 -0.000021183 0.000012003 0.000010493 0.000000382 0.000018516 -0.000014754 -0.000003108 -0.000018223 0.000005402 0.000007993 -0.000022072 -0.000010615 0.000023053 0.000006973 0.000007334 0.000024796 0.000038620 0.000003680 -0.000004266 0.000005825 0.000005319 -0.000001587 0.000008179 0.000008479 -0.000022024 0.000007562 -0.000002468 -0.000047127 -0.000040103 -0.000033212 0.000008520 -0.000009757 0.000013171 0.000006332 0.000011574 0.000004624 -0.000004147 0.000001393 -0.000001108 -0.000001519 0.000000209 -0.000009070 0.000001357 -0.000004882 0.000008459 0.000003276 0.000003635 0.000003671 -0.000001357 0.000000659 -0.000002808 -0.000005956 0.000009432 0.000004143 0.000012554 0.000005945 0.000000654 -0.000003223 -0.000001155 -0.000011802 -0.000001153 -0.000011382 -0.000002260 -0.000003252 -0.000001100 0.000011620 -0.000004851 0.000007987 -0.000004377 260.20209999999986 AuxInfo=1/0/N:20,21,3,4,5,16,18,17,19,10,12,11,13,14,15,8,9,6,7,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000219386 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:20,21,3,4,5,16,18,17,19,10,12,11,13,14,15,8,9,6,7,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5200.inp" -scrdir="/scratch/" chk=000219386-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 000219386 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000054 0.111741 0.026951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.430491e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1488.7169097918 250 584 250 75 75 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 41 41 41 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 0 260.20209999999986 AuxInfo=1/0/N:20,21,3,4,5,16,18,17,19,10,12,11,13,14,15,8,9,6,7,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.157852 0.000000 2.979744 3.277424 0.000000 2.418505 3.315035 1.550156 0.000000 3.824649 2.425312 1.563207 2.595344 0.000000 1.271076 4.095360 2.559425 1.537009 3.271531 0.000000 4.970093 1.273523 2.546021 3.162971 1.526260 4.119491 0.000000 2.406855 4.189610 3.782614 2.638084 4.073262 1.497241 4.619478 0.000000 6.206041 2.406053 3.416672 4.264237 2.621831 5.434275 1.500300 6.056810 0.000000 3.686367 3.410879 4.177617 3.098352 4.102952 2.565447 4.189987 1.422185 5.615357 0.000000 6.557941 3.708422 3.630110 4.828340 3.043729 6.019213 2.569245 6.889667 1.421589 6.678312 0.000000 2.844435 5.554578 5.003326 3.894237 5.330208 2.506433 5.993543 1.423451 7.448019 2.449473 8.238494 0.000000 7.340661 2.821726 4.648734 5.221860 3.908346 6.429525 2.512210 6.854740 1.422752 6.171332 2.443381 8.262047 0.000000 5.094009 5.695396 6.478298 5.344326 6.385679 4.358221 6.558095 2.862051 7.998075 2.467463 9.082573 2.460347 8.470750 0.000000 8.826355 5.098431 5.871718 6.815911 5.326542 8.139436 4.365707 8.858337 2.866260 8.391909 2.464029 10.263389 2.461224 10.771238 0.000000 4.843480 4.358045 5.573889 4.498983 5.360152 3.847163 5.314830 2.454277 6.709198 1.410842 7.866809 2.815070 7.096320 1.419082 9.434466 0.000000 7.897396 4.864438 4.937792 6.098608 4.453357 7.366802 3.853746 8.245636 2.458790 7.980753 1.409692 9.610936 2.815513 10.394776 1.419559 9.136901 0.000000 4.241862 6.176945 6.213992 5.074849 6.348384 3.808215 6.823768 2.457952 8.298608 2.825616 9.223675 1.405576 8.966907 1.422365 11.124815 2.437861 10.584937 0.000000 8.555128 4.227145 5.725624 6.412969 5.080103 7.703124 3.814204 8.214315 2.459018 7.560280 2.818830 9.628629 1.405666 9.863167 1.422030 8.481543 2.437161 10.359770 0.000000 6.580726 6.857875 7.957056 6.827908 7.769665 5.875247 7.824918 4.379106 9.228407 3.858186 10.383700 3.851532 9.569612 1.517348 11.943418 2.555714 11.663759 2.557211 10.944094 0.000000 10.272316 6.582917 7.299651 8.258827 6.811544 9.614983 5.882262 10.359680 4.382916 9.885053 3.855296 11.767357 3.852097 12.257855 1.516867 10.907583 2.555690 12.630645 2.557276 13.406370 0.000000 2.561291 4.262823 1.105701 2.164745 2.186930 2.651558 3.486295 4.037167 4.306891 4.728631 4.268907 5.042152 5.621996 6.825024 6.625296 6.102730 5.539586 6.348403 6.634896 8.327554 8.002882 0.000000 3.889154 3.611448 1.106536 2.188852 2.197301 3.486331 2.738688 4.713628 3.126184 5.009080 3.109054 5.963223 4.299048 7.381234 5.195851 6.402819 4.257130 7.168734 5.188229 8.844922 6.548676 1.783441 0.000000 3.336664 2.598552 2.202382 1.101151 2.780917 2.205419 2.791902 2.735945 3.902139 2.670025 4.745116 4.111555 4.615281 5.054794 6.467118 4.006066 5.963489 5.074266 5.860107 6.458438 7.917191 3.086908 2.633063 0.000000 2.695775 4.228178 2.169804 1.108620 3.523119 2.121311 4.035778 3.270176 4.919897 3.870309 5.343131 4.339658 5.815982 5.945068 7.211571 5.208866 6.495540 5.559151 6.888596 7.412911 8.577653 2.565361 2.403633 1.778326 0.000000 4.429237 3.282184 2.191687 3.526674 1.104019 4.127844 2.187323 5.016825 2.784645 5.129708 2.735520 6.180259 4.171053 7.320198 5.142932 6.346885 4.084621 7.223452 5.152883 8.687860 6.554086 2.433521 2.591664 3.838387 4.341940 0.000000 3.465027 2.561946 2.190323 2.756310 1.104495 2.903894 2.143436 3.428088 3.476946 3.464777 4.051127 4.580009 4.627225 5.554508 6.260582 4.623655 5.453364 5.511733 5.890154 6.912164 7.756128 2.581125 3.099535 2.939502 3.814732 1.783498 0.000000 4.036091 2.360473 3.692158 2.793425 3.456907 2.813457 3.245214 2.193790 4.614844 1.095733 5.758117 3.449959 5.091752 3.449877 7.349810 2.167608 7.015283 3.920204 6.478691 4.722689 8.833830 4.447332 4.399006 2.090310 3.660409 4.520890 3.004699 0.000000 5.980329 4.074475 3.154026 4.563704 2.691169 5.634349 2.813286 6.652117 2.190355 6.655042 1.094893 7.926536 3.443882 9.023756 3.445656 7.912796 2.163790 9.005570 3.913547 10.388660 4.718653 3.547334 2.702742 4.729652 5.061491 2.109487 3.709772 5.853311 0.000000 2.502824 6.286197 5.168472 4.160949 5.680707 2.670982 6.549517 2.167084 7.966443 3.432844 8.605567 1.095301 8.896909 3.458959 10.746628 3.910054 9.981095 2.184328 10.230400 4.739836 12.238891 4.983924 6.119371 4.623613 4.444225 6.426723 4.983580 4.345493 8.170813 0.000000 7.382294 2.453147 4.958427 5.237628 4.194797 6.345995 2.673893 6.540401 2.163763 5.669397 3.426559 7.923262 1.095160 7.847325 3.460084 6.440742 3.910464 8.484571 2.185365 8.844217 4.740894 5.997865 4.765151 4.451789 5.880467 4.666601 4.715483 4.575508 4.339172 8.662775 0.000000 5.804267 4.309955 6.134133 5.146883 5.745206 4.730875 5.424918 3.443429 6.715459 2.169294 7.980046 3.911496 6.896590 2.177794 9.315822 1.096637 9.172592 3.433663 8.246969 2.759634 10.747260 6.785006 6.880128 4.472569 5.888924 6.723093 5.067277 2.481458 8.163175 5.006310 6.114932 0.000000 8.359829 5.835120 5.449882 6.729505 5.086101 7.970439 4.738009 8.966363 3.448555 8.826343 2.171838 10.294368 3.912054 11.243603 2.177071 10.031228 1.096557 11.339260 3.432519 12.553651 2.757741 5.879018 4.714156 6.734419 7.047321 4.546938 6.102786 7.907727 2.481978 10.573445 5.006960 10.130785 0.000000 4.897866 7.262907 7.149472 6.026281 7.328124 4.676372 7.881566 3.449441 9.362335 3.922490 10.250669 2.170379 10.056449 2.180140 12.196646 3.432988 11.623077 1.096876 11.449749 2.759208 13.704793 7.179809 8.116991 6.105046 6.432362 8.155022 6.465545 5.016984 9.983657 2.518271 9.579081 4.341896 12.350390 0.000000 9.443865 4.872410 6.684348 7.232896 6.043210 8.519420 4.681594 8.916534 3.449494 8.141886 3.915497 10.325285 2.169807 10.357027 2.179187 8.949118 3.432106 10.964122 1.096672 11.342318 2.758994 7.637406 6.156551 6.572539 7.685179 6.185134 6.788185 7.046768 5.010210 10.991148 2.519082 8.598775 4.340381 12.060072 0.000000 6.892478 7.678113 8.552650 7.475810 8.364958 6.362388 8.567394 4.901617 10.009508 4.616348 11.104874 4.108584 10.438546 2.180405 12.776373 3.427672 12.421055 2.724049 11.827334 1.104247 14.256326 8.804466 9.500919 7.231566 8.058510 9.219408 7.436925 5.551961 11.030051 4.826578 9.758495 3.748497 13.272631 2.518194 12.270044 0.000000 7.083313 7.372117 8.464149 7.208155 8.410261 6.340043 8.385629 4.868802 9.745162 4.348842 10.931057 4.340243 10.005785 2.173363 12.395034 3.088454 12.177102 3.080554 11.353265 1.107762 13.834921 8.879282 9.281648 6.780583 7.666993 9.386019 7.635169 5.181552 10.981399 5.187963 9.236616 3.207719 13.086795 3.185667 11.695077 1.780427 0.000000 7.178475 6.702392 8.223664 7.198684 7.845077 6.379494 7.746260 4.900298 9.095528 4.112544 10.313006 4.609631 9.324067 2.179820 11.737508 2.718573 11.548994 3.433081 10.674188 1.103962 13.172447 8.677979 9.090506 6.719036 7.881335 8.738557 6.984476 4.795421 10.400276 5.569297 8.535612 2.507166 12.478542 3.756682 11.005286 1.789356 1.780735 0.000000 10.808396 6.908502 7.861668 8.664742 7.437183 10.066264 6.368519 10.737133 4.903085 10.176009 4.611648 12.158285 4.108710 12.518447 2.179271 11.139918 3.428195 12.966488 2.723591 13.613555 1.103954 8.647071 7.086474 8.216664 8.932349 7.312643 8.365577 9.103137 5.551006 12.681323 4.828654 10.909473 3.750159 14.053212 2.517478 14.515312 13.969681 13.356066 0.000000 10.438122 7.211007 7.463049 8.501330 7.137430 9.883478 6.387198 10.757749 4.904346 10.411455 4.111608 12.150861 4.611119 12.832135 2.180133 11.515859 2.720726 13.101623 3.433415 14.046722 1.103876 8.064802 6.620681 8.275872 8.719904 6.799354 8.145649 9.392926 4.797972 12.537819 5.572138 11.440390 2.511319 14.159565 3.756495 14.875891 14.472215 13.880613 1.789136 0.000000 10.877559 7.038024 7.928741 8.953586 7.262439 10.233865 6.346456 10.928678 4.874041 10.411637 4.346608 12.321969 4.339332 12.731595 2.172345 11.380724 3.085768 13.144308 3.079971 13.838128 1.107644 8.596937 7.268404 8.614879 9.365619 6.908871 8.139314 9.360406 5.168517 12.813867 5.185136 11.175996 3.196999 14.214494 3.184979 14.662293 14.323008 13.539312 1.780015 1.780733 0.000000 C19H20O2 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 0 260.20209999999986 AuxInfo=1/0/N:20,21,3,4,5,16,18,17,19,10,12,11,13,14,15,8,9,6,7,1,2/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1/rA:41O1O1CCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s5;s6;s7;s8;s9;s8;s9;;;s10s14;s11s15;s12s14;s13s15;s14;s15;s3;s3;s4;s4;s5;s5;s10;s11;s12;s13;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7470379 0.1140688 0.1014550 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= 13861 NPrTT= 70626 LenC2= 11326 LenP2D= 35649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 7.65D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 235 235 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -884.912143674779 -885.043219574173 -0.131075899394 -885.136179504118 -0.092959929945 -884.485156283489 0.651023220629 -885.253436523422 -0.768280239933 -885.306050389064 -0.052613865642 -885.306687663608 -0.000637274545 -885.306742962769 -0.000055299161 -885.306774122436 -0.000031159667 -885.306778419092 -0.000004296657 -885.306882591544 -0.000104172452 -885.306882565577 0.000000025967 -885.306882783744 -0.000000218167 -885.306882852657 -0.000000068913 -885.306882880510 -0.000000027853 -885.306882881270 -0.000000000760 -885.306882881336 -0.000000000066 -885.306882881347 -0.000000000011 -885.306882881 18 8.807207121899e+02 -5.037596773313e+03 1.782852268450e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327048. IVT= 209548 IEndB= 209548 NGot= 939524096 MDV= 447103549 LenX= 447103549 LenY= 447040608 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= 31375 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500129709. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 6.20D+02 1.55D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 1.84D+02 2.31D+00. 123 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 6.01D-01 7.44D-02. 123 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.41D-04 9.06D-04. 79 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 2.19D-08 9.19D-06. 3 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.53D-12 8.69D-08. 2 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 8.14D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 576 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.119 -18.484 220.167 -16.389 -10.540 114.902 525.262 -49.923 480.964 -34.185 -41.226 190.940 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3380.500S 2017-11-28T03:09:59.000+01:00 -18.75457 -18.74194 -9.99048 -9.97838 -9.93526 -9.92471 -9.92437 -9.92162 -9.91832 -9.91702 -9.91664 -9.91028 -9.90751 -9.90566 -9.90512 -9.90453 -9.90415 -9.90378 -9.90247 -9.89809 -9.89457 -0.94751 -0.93603 -0.79387 -0.77923 -0.73410 -0.71800 -0.70633 -0.68875 -0.67430 -0.66256 -0.63880 -0.62607 -0.57418 -0.56103 -0.55065 -0.54544 -0.53083 -0.50342 -0.48499 -0.45480 -0.43900 -0.43100 -0.42031 -0.41490 -0.41099 -0.40406 -0.39511 -0.38697 -0.38613 -0.38521 -0.37563 -0.37352 -0.37103 -0.36402 -0.35631 -0.34805 -0.34382 -0.33986 -0.33507 -0.32336 -0.31764 -0.31227 -0.31068 -0.30500 -0.30396 -0.29874 -0.29036 -0.28505 -0.24097 -0.23130 -0.22631 -0.21834 -0.20356 -0.19244 -0.09880 -0.08469 -0.05144 -0.03687 -0.01164 -0.00088 0.07332 0.08561 0.09192 0.09436 0.09791 0.10251 0.10681 0.10979 0.11536 0.12491 0.12904 0.13615 0.14212 0.14610 0.14771 0.15302 0.15576 0.15663 0.15869 0.16457 0.16665 0.16942 0.17679 0.17938 0.18536 0.19011 0.19743 0.20108 0.20862 0.21945 0.22678 0.23388 0.23642 0.24517 0.24668 0.24953 0.25302 0.26227 0.26580 0.27426 0.27801 0.28862 0.29063 0.29768 0.30388 0.31378 0.31810 0.32425 0.33040 0.33264 0.34229 0.34674 0.35316 0.35474 0.35951 0.36267 0.37023 0.37365 0.37777 0.38106 0.38484 0.39081 0.39190 0.39828 0.40203 0.40849 0.41071 0.41243 0.42084 0.42362 0.42895 0.43855 0.44396 0.45231 0.46240 0.46617 0.47074 0.48187 0.48824 0.50241 0.50852 0.51130 0.52324 0.52549 0.54362 0.55799 0.56186 0.58548 0.61237 0.61961 0.62992 0.63246 0.65192 0.66020 0.66727 0.68839 0.69632 0.71487 0.73443 0.75453 0.76332 0.77195 0.78903 0.80493 0.81414 0.83740 0.84343 0.87669 0.88560 0.89134 0.91163 0.91700 0.92515 0.94661 0.96284 0.97605 0.99788 0.99948 1.00351 1.01858 1.02537 1.03464 1.04865 1.06993 1.07556 1.07658 1.08290 1.10971 1.12064 1.12708 1.15594 1.16217 1.17965 1.20639 1.21053 1.22553 1.25679 1.26501 1.27687 1.31893 1.33237 1.37412 1.38836 1.41870 1.46129 1.50221 1.68987 1.73285 22.29881 22.31868 22.49116 22.50444 22.56063 22.56382 22.57371 22.57947 22.59799 22.62960 22.64012 22.65254 22.65811 22.67627 22.68434 22.70510 22.72293 22.77455 22.79369 41.55705 41.56408 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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.229841 -0.249126 -0.432124 -0.520370 -0.526760 0.092051 0.131036 0.314435 0.308213 -0.381169 -0.346548 -0.358210 -0.350405 0.445082 0.442616 -0.408866 -0.402296 -0.383748 -0.383222 -0.806283 -0.803225 0.258980 0.225265 0.252905 0.235656 0.216714 0.252192 0.292189 0.236515 0.270171 0.275921 0.235345 0.234553 0.232295 0.235623 0.226884 0.238507 0.228617 0.229614 0.229076 0.241741 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 O O C C C C C C C C C C C C C C C C C C C -0.229841 -0.249126 0.052121 -0.031809 -0.057855 0.092051 0.131036 0.314435 0.308213 -0.088980 -0.110033 -0.088039 -0.074484 0.445082 0.442616 -0.173521 -0.167743 -0.151454 -0.147599 -0.112275 -0.102795 0.00000 -1.39321593e+00 -6.82914053e-01 1.56136464e-01 3.22118788e+02 -1.84843687e+01 2.20166610e+02 -1.63892128e+01 -1.05397901e+01 1.14901979e+02 -28.0625 -3.8481 -1.4498 -0.0008 -0.0004 0.0007 5.6943 12.7220 21.7318 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.9965 12.4210 21.6077 25.6935 35.4466 45.4683 55.4895 84.4352 94.6207 102.1760 124.7618 200.0236 204.9264 246.8541 262.0616 303.5260 314.4898 337.2022 341.5750 344.6205 386.2469 404.4736 408.2369 453.3977 461.2169 477.8975 480.4838 543.5986 557.4829 623.8206 633.7172 634.4996 650.3897 682.4798 712.0270 737.1592 747.0697 794.3609 800.1846 826.5003 830.2666 852.1185 860.6916 863.3291 870.1599 939.4698 965.8086 978.2699 984.7960 989.8823 994.0634 995.4358 1000.4869 1009.3711 1012.6367 1031.6229 1046.7913 1046.9600 1052.1077 1070.5219 1123.1022 1127.0418 1144.9039 1159.0956 1192.5830 1200.4419 1225.4192 1226.3413 1234.5740 1256.0051 1278.1160 1298.7740 1306.6638 1316.7490 1340.9380 1343.1187 1371.6065 1371.8452 1395.1909 1397.3708 1410.8503 1411.8396 1457.6687 1464.5181 1467.9405 1468.1258 1471.8728 1473.2564 1473.6015 1503.5199 1505.2193 1547.8253 1553.2375 1583.0925 1585.9919 1618.9532 1619.7621 2974.9951 2976.9191 2990.6805 3001.8224 3014.9044 3056.4916 3056.8712 3059.0618 3077.3280 3086.7660 3087.5527 3090.0554 3122.7796 3125.1977 3126.1149 3128.0579 3144.8151 3154.5537 3156.5661 3159.7572 1.0160 4.9623 1.7819 1.6657 4.6372 3.7264 4.2334 5.5982 4.4074 4.3545 6.4194 3.9490 4.0484 3.7331 3.9877 2.9437 4.0508 3.9450 3.2841 2.9647 2.3873 2.8233 2.8196 3.8610 3.2819 2.9061 3.0174 3.9024 3.4567 4.1356 6.8255 6.3085 4.2201 2.9748 3.5785 2.6363 2.9513 4.5024 4.5011 1.6143 1.5990 1.8065 1.4177 1.2448 2.2883 2.3059 1.3828 1.9958 1.3487 1.4085 1.6158 1.5215 1.3888 2.9783 2.5954 2.3910 1.5921 1.6009 2.5311 3.2335 1.3111 1.3217 1.2765 1.2085 1.1213 1.1641 2.9639 2.8658 1.4679 2.1995 2.2966 1.4650 1.3075 1.3058 1.4701 1.5328 4.7156 4.5126 1.2233 1.2207 3.7170 3.3227 1.1314 1.0948 1.1050 1.1075 1.0563 1.1044 1.1056 2.4217 2.4275 6.8118 6.8056 6.6110 6.8122 6.2755 6.3896 1.0390 1.0391 1.0622 1.0634 1.0606 1.1017 1.0943 1.0942 1.1031 1.0949 1.1000 1.1001 1.0888 1.0887 1.0885 1.0889 1.0966 1.0944 1.0956 1.0959 0.0005 0.0005 0.0005 0.0006 0.0034 0.0045 0.0077 0.0235 0.0232 0.0268 0.0589 0.0931 0.1002 0.1340 0.1614 0.1598 0.2361 0.2643 0.2258 0.2075 0.2098 0.2721 0.2769 0.4676 0.4113 0.3910 0.4104 0.6794 0.6330 0.9482 1.6150 1.4964 1.0518 0.8164 1.0689 0.8441 0.9705 1.6739 1.6980 0.6497 0.6494 0.7728 0.6188 0.5467 1.0208 1.1991 0.7599 1.1253 0.7706 0.8131 0.9407 0.8883 0.8191 1.7878 1.5680 1.4992 1.0279 1.0339 1.6507 2.1833 0.9744 0.9891 0.9858 0.9566 0.9396 0.9884 2.6223 2.5394 1.3182 2.0443 2.2104 1.4560 1.3153 1.3339 1.5574 1.6292 5.2269 5.0036 1.4030 1.4044 4.3592 3.9022 1.4164 1.3835 1.4029 1.4065 1.3483 1.4123 1.4145 3.2255 3.2405 9.6152 9.6737 9.7619 10.0957 9.6910 9.8771 5.4177 5.4257 5.5977 5.6457 5.6799 6.0642 6.0246 6.0326 6.1549 6.1467 6.1781 6.1889 6.2556 6.2647 6.2671 6.2775 6.3897 6.4166 6.4316 6.4466 0.5959 2.7085 0.1343 0.8144 1.8955 0.1653 1.4381 3.8923 0.2741 0.2281 3.0273 5.3380 8.5166 3.3178 1.8020 3.1621 1.5808 0.1660 3.3431 2.6105 0.5854 0.1101 1.3932 8.3390 2.5612 2.6047 24.6075 24.9788 9.9705 1.2596 0.7196 0.3233 0.8401 12.4276 2.1169 18.1761 2.3047 3.5046 0.9356 40.5368 42.1641 20.9253 17.3776 1.0404 3.6631 73.3697 1.6646 5.0250 10.3731 1.4253 8.6357 1.7527 2.4856 6.1981 1.3875 5.0442 31.5887 15.8647 0.5119 24.1174 12.1031 11.8281 32.9021 11.6403 39.0442 34.7063 6.7091 5.1046 95.0755 91.9226 166.6630 88.4282 12.2883 3.0696 53.5929 4.9614 17.8558 6.5275 13.1437 14.6469 12.4044 16.7843 13.3166 17.4362 10.7431 23.8957 12.8060 6.2891 29.2342 3.0639 2.4688 167.6860 138.3994 29.3364 94.2385 68.8217 41.4305 30.5954 25.3284 21.5897 26.1355 12.8490 10.4320 22.6216 20.6012 33.0022 11.1067 18.8604 15.7358 24.1958 10.6299 11.3808 18.5499 18.3767 19.2876 14.2942 2.8011 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 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