Gaussian 09 GINC-KIMIK2077 CBGUSER 000185473 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 231.1223609999999 0 1 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-940.inp" -scrdir="/scratch/" chk=000185473.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185473 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 31 16 16 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 1 30.9737634 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 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 1.0078250 1 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 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 (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 1 1 1 1 2 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 4 6 7 5 18 19 9 10 20 13 14 8 21 22 11 12 23 24 25 26 27 28 29 30 31 32 33 34 35 15 36 16 37 17 38 17 39 40 1.6735 1.4954 1.8674 1.8467 1.4509 1.5359 1.1066 1.109 1.5337 1.5383 1.122 1.3933 1.3932 1.5424 1.1081 1.1085 1.5306 1.5337 1.1203 1.1019 1.0952 1.0942 1.0953 1.0943 1.0952 1.0954 1.0967 1.0964 1.096 1.0953 1.0958 1.4002 1.0929 1.4011 1.0951 1.3996 1.0879 1.3985 1.0882 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 3 3 4 1 1 1 1 5 5 18 4 4 4 9 9 10 1 1 13 2 2 2 8 8 21 7 7 7 11 11 12 5 5 5 24 24 25 5 5 5 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 6 4 6 6 7 5 18 19 18 19 19 9 10 20 10 20 20 13 14 14 8 21 22 21 22 22 11 12 23 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 113.7383 99.4984 104.4802 117.8506 114.6667 104.7115 115.4372 110.566 109.8232 109.2259 111.1647 110.5577 105.3664 111.8057 109.3171 109.9173 109.9898 108.5079 107.1913 120.3331 118.1595 121.5068 108.7565 101.6785 112.2344 111.8876 112.9053 108.8557 111.8015 109.1761 107.5906 110.6992 108.7074 108.7696 112.5012 111.833 111.3277 106.3314 107.0085 107.5169 111.1167 111.5925 111.5985 107.4864 107.2287 107.5943 111.4343 112.0251 111.9377 107.2703 106.6975 107.1687 111.0326 111.7632 111.6902 107.1641 107.0931 107.8559 119.1699 121.4938 119.3327 119.1455 121.4801 119.3722 119.927 120.0695 120.0034 119.9345 119.9814 120.0838 120.3126 119.8213 119.8659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3 4 6 2 2 2 3 3 3 6 6 6 2 2 3 3 4 4 1 1 1 1 1 1 18 18 18 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 1 1 14 14 1 1 13 13 2 2 2 21 21 21 22 22 22 7 7 7 12 12 12 23 23 23 7 7 7 11 11 11 23 23 23 6 6 36 36 6 6 37 37 13 13 38 38 14 14 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 7 7 5 18 19 5 18 19 5 18 19 13 14 13 14 13 14 8 21 22 9 10 20 9 10 20 9 10 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 36 15 36 16 37 16 37 11 12 23 11 12 23 11 12 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 40 -22.3611 -148.5904 103.4022 -176.1373 -53.1011 61.9886 60.4936 -176.4701 -61.3805 -68.3163 54.7199 169.8096 33.3005 -146.4073 158.4782 -21.2295 -70.8232 109.469 -101.464 140.3582 24.189 -71.0327 166.9344 49.5389 166.7137 44.6809 -72.7146 50.0544 -71.9784 170.6261 58.377 -61.2165 178.4848 -179.9771 60.4295 -59.8692 -63.0127 177.3938 57.0951 179.4744 -60.5739 59.8454 56.3563 176.308 -63.2727 -61.4268 58.5249 178.9442 179.7287 -0.964 -0.5735 178.7338 -179.5977 0.9363 0.6982 -178.7679 91.3628 -145.8063 -27.9255 -157.1186 -34.2876 83.5932 -33.8987 88.9323 -153.1869 167.1474 46.9579 -73.4541 45.1872 -75.0023 164.5857 -74.2259 165.5845 45.1726 178.6114 59.011 -61.9268 -57.9015 -177.5019 61.5603 61.4742 -58.1262 -179.064 0.0737 179.9509 -179.2488 0.6284 -0.3231 179.861 179.1544 -0.6615 0.2885 -179.8816 -179.5887 0.2412 -0.1626 -179.9924 179.6531 -0.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 240 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10645 LenP2D= 33408. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.00D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00248 0.00260 0.00287 0.00320 0.00330 0.00357 0.00450 0.00519 0.01061 0.01541 0.02088 0.02091 0.02097 0.02102 0.02106 0.02121 0.02138 0.02158 0.03526 0.03569 0.03640 0.04588 0.04686 0.04777 0.05002 0.05044 0.05389 0.05414 0.05469 0.05500 0.05530 0.05550 0.05575 0.05633 0.05691 0.06169 0.06377 0.08329 0.08873 0.10964 0.11829 0.12304 0.13875 0.14969 0.15340 0.15820 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16008 0.16026 0.16029 0.16043 0.16102 0.16130 0.16213 0.16423 0.16764 0.17074 0.17893 0.19425 0.21353 0.21975 0.22006 0.22060 0.23023 0.23654 0.24881 0.25518 0.27142 0.28322 0.28800 0.29150 0.29394 0.29919 0.30395 0.31389 0.31713 0.32717 0.32769 0.32972 0.33193 0.33598 0.34054 0.34133 0.34168 0.34192 0.34210 0.34220 0.34226 0.34247 0.34300 0.34335 0.34415 0.34481 0.34750 0.34929 0.35041 0.35197 0.36902 0.41634 0.42160 0.42300 0.45729 0.45790 0.46617 0.47551 0.62354 RFO step: Lambda=-1.80611603D-07. 1 2 3 0.00207268 0.00000299 0.00000000 0.00000144 0.00000014 0.00000014 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.33056 3.04069 3.54846 3.52091 2.81065 2.93052 2.09026 2.08954 2.92544 2.92583 2.09859 2.67377 2.67262 2.91130 2.08971 2.09672 2.91862 2.92689 2.09604 2.08723 2.09259 2.08886 2.08924 2.09014 2.09169 2.08956 2.09150 2.08653 2.08825 2.09101 2.09210 2.67020 2.07081 2.67100 2.07136 2.67465 2.07022 2.67289 2.07008 2.07089 2.00015 1.74247 1.81473 2.03972 1.96359 1.87800 2.06946 1.98870 1.84486 1.85633 1.94575 1.93856 1.88319 1.94489 1.91166 1.89331 1.93742 1.89419 1.88062 2.11621 2.05977 2.10720 1.94960 1.83409 1.90770 1.92969 1.93258 1.90741 1.95152 1.89903 1.87572 1.94271 1.89754 1.89537 1.94720 1.92404 1.92934 1.88042 1.89881 1.88214 1.92916 1.94914 1.93193 1.88578 1.87949 1.88606 1.93363 1.93260 1.94236 1.88721 1.88277 1.88321 1.93004 1.95024 1.93445 1.88308 1.87865 1.88486 2.08535 2.09826 2.09922 2.08583 2.08099 2.11622 2.09563 2.09227 2.09527 2.09544 2.09198 2.09576 2.09687 2.09267 2.09362 -0.08238 -2.27662 2.06812 -3.06286 -0.92033 1.07870 1.05340 -3.08726 -1.08824 -1.17458 0.96795 2.96697 0.70556 -2.43168 2.87978 -0.25746 -1.13204 2.01391 -1.95042 2.23973 0.19445 -1.24577 2.88680 0.83844 2.95107 0.80046 -1.24791 0.85020 -1.30040 2.93441 0.95036 -1.13819 3.06574 3.08620 0.99765 -1.08160 -1.13333 3.06131 0.98205 3.13300 -1.05015 1.05211 0.97799 3.07802 -1.10290 -1.09387 1.00616 3.10843 3.13683 -0.03316 -0.00923 3.10396 -3.13729 0.02228 0.00863 -3.11498 1.15665 -2.97362 -0.92442 -3.09065 -0.93773 1.11147 -0.97399 1.17893 -3.05505 3.13650 1.04263 -1.05196 1.00848 -1.08539 3.10321 -1.07856 3.11075 1.01616 3.11164 1.01370 -1.08953 -1.01336 -3.11131 1.06866 1.07497 -1.02298 -3.12620 0.00165 3.13667 -3.11153 0.02349 -0.00044 -3.13910 3.12280 -0.01586 0.00645 3.14028 -3.12856 0.00527 -0.00706 -3.14089 3.13159 -0.00224 -0.00003 -0.00018 -0.00001 0.00002 -0.00005 -0.00005 0.00001 0.00001 0.00000 0.00003 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00003 0.00009 -0.00003 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00003 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00011 -0.00003 -0.00004 -0.00002 -0.00005 0.00003 0.00005 -0.00008 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00004 0.00010 -0.00011 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00007 0.00002 0.00003 0.00007 0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00016 0.00020 0.00021 -0.00015 -0.00010 -0.00010 -0.00021 -0.00017 -0.00016 -0.00028 -0.00023 -0.00022 0.00006 0.00000 0.00011 0.00005 0.00008 0.00002 0.00029 0.00032 0.00029 -0.00003 -0.00002 -0.00003 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00007 -0.00011 -0.00008 -0.00006 -0.00019 -0.00017 -0.00015 -0.00006 -0.00003 -0.00001 0.00013 0.00012 0.00014 0.00020 0.00019 0.00020 0.00008 0.00007 0.00008 0.00007 -0.00005 0.00013 0.00001 -0.00006 -0.00002 -0.00012 -0.00008 -0.00041 -0.00032 -0.00034 -0.00044 -0.00034 -0.00036 -0.00049 -0.00039 -0.00041 -0.00140 -0.00146 -0.00142 -0.00138 -0.00144 -0.00139 -0.00139 -0.00145 -0.00140 0.00010 0.00009 0.00013 0.00016 0.00015 0.00019 0.00010 0.00009 0.00013 -0.00010 -0.00019 0.00003 -0.00006 0.00008 0.00000 0.00004 -0.00004 0.00006 0.00002 0.00015 0.00011 -0.00005 -0.00001 0.00003 0.00007 -0.00023 -0.00038 0.00004 0.00008 -0.00017 -0.00017 0.00002 0.00005 -0.00002 0.00010 -0.00005 0.00004 0.00006 -0.00009 -0.00005 0.00001 -0.00016 0.00042 -0.00009 0.00005 0.00004 0.00005 0.00003 0.00007 0.00006 0.00007 0.00001 0.00013 0.00004 0.00004 0.00002 0.00006 0.00002 0.00006 0.00000 0.00006 0.00002 0.00006 0.00003 0.00003 -0.00008 0.00011 0.00020 -0.00023 0.00008 -0.00002 -0.00005 0.00010 0.00010 -0.00017 0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00005 0.00009 0.00001 0.00003 0.00015 -0.00012 -0.00002 0.00073 -0.00014 -0.00026 -0.00009 -0.00048 0.00024 0.00047 -0.00069 0.00045 -0.00003 -0.00009 -0.00009 -0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00006 0.00006 0.00003 0.00000 0.00000 -0.00003 -0.00008 0.00011 0.00011 0.00008 -0.00016 -0.00007 0.00002 0.00009 -0.00031 -0.00004 0.00010 0.00015 0.00004 -0.00005 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00070 0.00095 0.00088 -0.00044 -0.00027 -0.00035 -0.00029 -0.00012 -0.00020 -0.00019 -0.00002 -0.00010 -0.00058 -0.00073 -0.00050 -0.00066 -0.00077 -0.00092 0.00190 0.00169 0.00160 0.00039 0.00033 0.00035 0.00017 0.00011 0.00013 0.00022 0.00016 0.00018 -0.00024 -0.00020 -0.00026 -0.00025 -0.00022 -0.00028 -0.00016 -0.00012 -0.00018 0.00023 0.00022 0.00025 0.00025 0.00024 0.00027 0.00017 0.00016 0.00018 -0.00014 -0.00019 0.00001 -0.00003 0.00016 0.00030 0.00001 0.00014 -0.00065 -0.00086 -0.00109 -0.00042 -0.00064 -0.00087 -0.00050 -0.00071 -0.00094 -0.00105 -0.00118 -0.00124 -0.00048 -0.00060 -0.00066 -0.00028 -0.00040 -0.00046 -0.00019 -0.00021 -0.00025 -0.00010 -0.00012 -0.00016 -0.00030 -0.00032 -0.00036 -0.00006 -0.00014 -0.00001 -0.00009 0.00001 0.00002 -0.00013 -0.00012 0.00008 0.00004 0.00016 0.00012 -0.00006 -0.00001 -0.00007 -0.00002 3.33033 3.04031 3.54850 3.52099 2.81049 2.93035 2.09028 2.08959 2.92542 2.92593 2.09854 2.67381 2.67268 2.91122 2.08966 2.09673 2.91846 2.92731 2.09594 2.08727 2.09263 2.08891 2.08927 2.09021 2.09175 2.08963 2.09151 2.08666 2.08830 2.09105 2.09212 2.67026 2.07083 2.67106 2.07136 2.67471 2.07025 2.67294 2.07011 2.07092 2.00006 1.74257 1.81493 2.03949 1.96367 1.87798 2.06940 1.98880 1.84496 1.85616 1.94578 1.93853 1.88315 1.94485 1.91163 1.89326 1.93751 1.89420 1.88065 2.11635 2.05965 2.10718 1.95034 1.83395 1.90745 1.92960 1.93210 1.90765 1.95198 1.89834 1.87617 1.94267 1.89745 1.89528 1.94719 1.92406 1.92933 1.88038 1.89881 1.88218 1.92909 1.94920 1.93197 1.88578 1.87950 1.88603 1.93355 1.93271 1.94247 1.88729 1.88261 1.88314 1.93005 1.95034 1.93415 1.88304 1.87875 1.88501 2.08540 2.09821 2.09923 2.08583 2.08099 2.11622 2.09560 2.09230 2.09527 2.09545 2.09198 2.09575 2.09687 2.09268 2.09362 -0.08168 -2.27567 2.06901 -3.06330 -0.92060 1.07835 1.05311 -3.08738 -1.08843 -1.17478 0.96792 2.96687 0.70498 -2.43241 2.87927 -0.25811 -1.13281 2.01299 -1.94852 2.24142 0.19606 -1.24538 2.88714 0.83878 2.95124 0.80057 -1.24778 0.85043 -1.30024 2.93459 0.95012 -1.13839 3.06547 3.08595 0.99744 -1.08188 -1.13348 3.06119 0.98187 3.13324 -1.04993 1.05236 0.97824 3.07826 -1.10263 -1.09370 1.00632 3.10861 3.13669 -0.03335 -0.00922 3.10393 -3.13713 0.02258 0.00864 -3.11483 1.15599 -2.97448 -0.92551 -3.09108 -0.93837 1.11060 -0.97449 1.17822 -3.05599 3.13544 1.04145 -1.05320 1.00800 -1.08599 3.10255 -1.07884 3.11035 1.01570 3.11145 1.01348 -1.08978 -1.01347 -3.11143 1.06849 1.07467 -1.02330 -3.12656 0.00159 3.13653 -3.11154 0.02340 -0.00043 -3.13908 3.12267 -0.01598 0.00654 3.14032 -3.12840 0.00539 -0.00712 -3.14090 3.13152 -0.00226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000176 0.000021 0.009293 0.002074 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.050499e-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 1 1 1 1 2 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 2 3 4 6 7 5 18 19 9 10 20 13 14 8 21 22 11 12 23 24 25 26 27 28 29 30 31 32 33 34 35 15 36 16 37 17 38 17 39 40 1.7625 1.6091 1.8778 1.8632 1.4873 1.5508 1.1061 1.1057 1.5481 1.5483 1.1105 1.4149 1.4143 1.5406 1.1058 1.1095 1.5445 1.5488 1.1092 1.1045 1.1074 1.1054 1.1056 1.1061 1.1069 1.1057 1.1068 1.1041 1.1051 1.1065 1.1071 1.413 1.0958 1.4134 1.0961 1.4154 1.0955 1.4144 1.0954 1.0959 -DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-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 A73 2 2 2 3 3 4 1 1 1 1 5 5 18 4 4 4 9 9 10 1 1 13 2 2 2 8 8 21 7 7 7 11 11 12 5 5 5 24 24 25 5 5 5 27 27 28 8 8 8 30 30 31 8 8 8 33 33 34 6 6 15 6 6 16 13 13 17 14 14 17 15 15 16 1 1 1 1 1 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 3 4 6 4 6 6 7 5 18 19 18 19 19 9 10 20 10 20 20 13 14 14 8 21 22 21 22 22 11 12 23 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 15 36 36 16 37 37 17 38 38 17 39 39 16 40 40 114.6 99.8359 103.9765 116.8673 112.5054 107.6017 118.5711 113.9441 105.703 106.36 111.4831 111.0712 107.8989 111.4338 109.5303 108.4787 111.0063 108.5293 107.7514 121.2498 118.0159 120.7338 111.7041 105.0857 109.3033 110.5632 110.7289 109.2866 111.8137 108.8062 107.4707 111.3088 108.7212 108.5967 111.5665 110.2392 110.5429 107.74 108.794 107.8385 110.5326 111.6777 110.6915 108.0472 107.6871 108.0631 110.7887 110.7297 111.289 108.129 107.8748 107.8997 110.5829 111.7408 110.8361 107.8928 107.6385 107.9946 119.482 120.2212 120.2767 119.5091 119.2321 121.2505 120.0708 119.878 120.0502 120.0597 119.8618 120.0783 120.1415 119.9013 119.9557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 4 6 2 2 2 3 3 3 6 6 6 2 2 3 3 4 4 1 1 1 1 1 1 18 18 18 19 19 19 4 4 4 10 10 10 20 20 20 4 4 4 9 9 9 20 20 20 1 1 14 14 1 1 13 13 2 2 2 21 21 21 22 22 22 7 7 7 12 12 12 23 23 23 7 7 7 11 11 11 23 23 23 6 6 36 36 6 6 37 37 13 13 38 38 14 14 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 7 7 5 18 19 5 18 19 5 18 19 13 14 13 14 13 14 8 21 22 9 10 20 9 10 20 9 10 20 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 15 36 15 36 16 37 16 37 11 12 23 11 12 23 11 12 23 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 17 38 17 38 17 39 17 39 16 40 16 40 15 40 15 -4.7199 -130.4404 118.4947 -175.4887 -52.7308 61.8047 60.3552 -176.8869 -62.3514 -67.2986 55.4593 169.9948 40.4255 -139.325 164.9992 -14.7513 -64.8611 115.3885 -111.7508 128.3269 11.1414 -71.3775 165.4017 48.0388 169.0836 45.8629 -71.5 48.7131 -74.5076 168.1295 54.4515 -65.2135 175.6537 176.8264 57.1614 -61.9714 -64.9348 175.4002 56.2674 179.5079 -60.1694 60.2817 56.0349 176.3576 -63.1913 -62.6739 57.6488 178.0999 179.7272 -1.8998 -0.5291 177.8439 -179.7537 1.2767 0.4945 -178.4752 66.2709 -170.3758 -52.9651 -177.0813 -53.7281 63.6826 -55.8056 67.5477 -175.0416 179.7081 59.7383 -60.2728 57.7815 -62.1883 177.8006 -61.7972 178.233 58.2219 178.2839 58.0805 -62.4252 -58.0614 -178.2649 61.2294 61.5912 -58.6123 -179.1179 0.0946 179.718 -178.2775 1.346 -0.0251 -179.857 178.9231 -0.9088 0.3697 179.9249 -179.2531 0.3021 -0.4047 -179.9597 179.4268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.1223609999999 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.673519 0.000000 1.495355 2.655479 0.000000 1.867351 2.705375 2.886533 0.000000 2.803765 4.089930 3.403992 1.535919 0.000000 1.846699 2.785048 2.819809 2.940880 3.410406 0.000000 2.644159 1.450888 2.945419 4.001632 5.299922 3.689032 0.000000 3.521371 2.433760 3.915169 5.047584 6.275604 3.839915 1.542390 0.000000 3.330510 4.735152 3.238387 2.541880 1.533658 4.265543 5.667937 6.790823 0.000000 4.171675 5.192242 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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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74221 1.22733 0.95407 1.02551 1.01470 0.33390 1.82996 1.83278 1.83265 0.16536 0.16420 0.16459 0.56716 0.61445 0.59049 0.31143 0.36155 0.08047 1.13231 0.85945 0.92629 0.96152 1.01283 1.28526 1.15090 0.26491 0.48843 0.44016 1.13249 0.85920 0.94667 1.02124 1.15836 1.21033 1.03383 0.46473 0.48225 0.34554 1.17424 0.81414 0.70894 0.76648 0.89841 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1.17441 0.81412 0.75783 0.52689 0.84038 0.86460 0.91008 0.17923 0.18030 -0.01761 0.50580 0.23889 0.50356 0.23181 0.51154 0.26667 0.51621 0.27111 0.50816 0.23956 0.50994 0.27543 0.50772 0.21815 0.51421 0.27995 0.51589 0.27491 0.51483 0.26373 0.51632 0.26760 0.51442 0.27313 0.51525 0.27377 0.51313 0.26741 0.51567 0.23790 0.51496 0.26617 0.51591 0.26487 0.51418 0.27159 0.51491 0.21415 0.51209 0.20748 0.51903 0.24221 0.51868 0.24226 0.51834 0.24621 1.7324 -1.4065 -2.2215 3.1488 -106.7160 -106.9774 -114.2816 -0.7853 3.0216 -2.2407 2.6090 2.3476 -4.9566 -0.7853 3.0216 -2.2407 90.2155 -84.8210 -6.5439 51.1940 -43.2515 10.2995 50.0139 -46.8594 -8.7873 4.6813 -3191.3034 -3005.7753 -725.2569 -416.7250 18.7977 -423.9250 -62.7680 16.7324 -73.5215 -1002.5350 -656.9130 -638.5631 -22.9512 9.2310 -129.3615 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 231.1223609999999 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762457 0.000000 1.609066 2.838383 0.000000 1.877765 2.786208 2.974230 0.000000 2.880015 4.221092 3.537989 1.550763 0.000000 1.863187 2.857261 2.890614 3.018846 3.556444 0.000000 2.797453 1.487334 3.149563 4.009241 5.396815 3.972029 0.000000 3.807414 2.506064 4.144903 5.249241 6.599834 4.394615 1.540594 0.000000 3.424675 4.893496 3.356656 2.560464 1.548079 4.401919 5.761269 7.053402 0.000000 4.234703 5.283240 5.039613 2.531284 1.548283 4.786390 6.531547 7.766429 2.551889 0.000000 3.771336 3.077445 3.922935 5.511152 6.636893 3.833028 2.554825 1.544468 7.053394 7.944415 0.000000 5.116365 3.842144 5.138844 6.508910 7.864279 5.869909 2.512126 1.548843 8.138613 9.036670 2.553993 0.000000 2.865061 3.221216 4.179786 3.583944 4.239169 1.414897 4.464990 4.667442 5.391419 5.138168 4.230187 6.212532 0.000000 2.819073 4.055151 3.171748 4.032354 4.150254 1.414290 4.923702 5.207017 4.686096 5.464901 4.291921 6.569949 2.459156 0.000000 4.175631 4.575194 5.321370 4.870646 5.274896 2.442621 5.715851 5.672272 6.427085 6.065217 4.990168 7.184237 1.413009 2.833141 0.000000 4.144800 5.194872 4.575013 5.209236 5.204735 2.442799 6.080098 6.122679 5.850508 6.344480 5.042266 7.494497 2.833629 1.413430 2.452419 0.000000 4.681281 5.406985 5.481459 5.553970 5.688091 2.818554 6.418273 6.328017 6.622717 6.608372 5.356249 7.773436 2.450316 2.449735 1.415364 1.414430 0.000000 2.423591 2.837513 3.831657 1.106117 2.210149 3.107104 4.231169 5.322293 3.522343 2.686045 5.659122 6.664388 3.204920 4.316940 4.457148 5.311729 5.367749 0.000000 2.432763 2.932886 3.205925 1.105738 2.204657 3.945615 3.884825 5.301245 2.738482 2.910370 5.811348 6.379103 4.529381 4.955611 5.872643 6.207053 6.593239 1.788281 0.000000 2.956132 4.455304 3.650309 2.174817 1.110528 3.021436 5.696699 6.712493 2.173132 2.163078 6.513423 8.068175 3.694390 3.392426 4.524546 4.283112 4.774179 2.609005 3.097158 0.000000 3.526992 2.071507 3.934691 4.317060 5.782868 4.856940 1.105827 2.189304 6.144821 6.743947 3.515383 2.705936 5.227128 5.910747 6.522515 7.080883 7.345467 4.462487 3.944980 6.247577 0.000000 2.754197 2.129382 2.506971 4.092704 5.298300 4.114495 1.109534 2.194203 5.368736 6.563454 2.783258 2.825228 4.915033 4.825979 6.152720 6.082187 6.654550 4.582881 3.911369 5.616860 1.806773 0.000000 4.197732 2.672409 4.877297 5.432724 6.851485 4.569087 2.151678 1.109176 7.515264 7.875137 2.171481 2.173684 4.500010 5.539379 5.435620 6.320666 6.277887 5.276290 5.536683 6.942518 2.517283 3.085443 0.000000 2.991400 4.549547 2.481941 2.787289 2.207607 4.042228 5.232510 6.454800 1.104513 3.522016 6.338587 7.472362 5.230437 4.164805 6.273902 5.420830 6.352736 3.849744 2.978666 2.563127 5.735580 4.687348 7.042255 0.000000 3.926260 5.130397 3.815829 2.853930 2.192907 5.198108 5.870045 7.284630 1.107350 2.778662 7.491877 8.246510 6.131297 5.631477 7.270108 6.855792 7.584746 3.802044 2.590799 3.096149 6.067112 5.464100 7.752580 1.786481 0.000000 4.360438 5.919251 4.211992 3.521101 2.195306 5.054016 6.812120 8.054108 1.105379 2.821250 7.937181 9.156945 6.028193 5.112723 6.904011 6.124099 6.943767 4.374965 3.789668 2.491710 7.236695 6.387513 8.521566 1.796797 1.788302 0.000000 5.053794 6.266721 5.679299 3.501256 2.195504 5.448285 7.495018 8.716760 2.773747 1.105576 8.784922 9.990735 5.856306 5.903856 6.632310 6.675105 7.005038 3.734592 3.895146 2.521743 7.759234 7.441481 8.870265 3.811307 3.074559 2.589770 0.000000 4.460873 5.306647 5.541488 2.797319 2.210356 4.728773 6.672991 7.791591 3.524048 1.106055 7.981182 9.138591 4.768846 5.532477 5.594469 6.257241 6.281719 2.497680 3.328664 2.506122 6.876458 6.875892 7.748854 4.386729 3.817350 3.819694 1.789783 0.000000 4.616075 5.444679 5.349705 2.783643 2.198504 5.491811 6.576105 7.921159 2.834184 1.106875 8.289984 9.081394 5.855503 6.278359 6.902272 7.264289 7.539091 2.970565 2.728501 3.093402 6.615526 6.606042 8.034645 3.830416 2.607916 3.228195 1.786352 1.791014 0.000000 4.821202 4.069835 4.984183 6.545030 7.660351 4.638833 3.516889 2.195525 8.118656 8.947409 1.105747 2.794467 4.848174 4.981771 5.373291 5.493454 5.677947 6.612458 6.877304 7.468873 4.360811 3.803980 2.530470 7.396570 8.586384 8.975846 9.782402 8.920884 9.324757 0.000000 3.806313 3.483021 3.493683 5.636195 6.625293 4.046592 2.813984 2.195551 6.803304 8.037496 1.106776 2.829340 4.759216 4.244255 5.535473 5.100591 5.687653 5.987628 5.887897 6.513764 3.813780 2.585871 3.098881 5.962253 7.241170 7.643496 8.807737 8.217172 8.377621 1.791432 0.000000 3.201904 2.772262 3.640788 4.921176 5.957789 2.858891 2.825640 2.200642 6.526129 7.238413 1.104144 3.521140 3.176641 3.360415 3.894475 4.045205 4.280136 4.988944 5.406951 5.709087 3.849512 3.134818 2.513941 5.887246 7.078672 7.356316 8.046083 7.201583 7.693239 1.786419 1.787535 0.000000 5.941378 4.677882 5.997737 7.410610 8.753641 6.438705 3.483856 2.196247 9.085669 9.936901 2.794396 1.105055 6.661371 7.056775 7.470487 7.823920 8.016404 7.496043 7.365888 8.868541 3.729929 3.835065 2.527748 8.397682 9.257750 10.080289 10.886493 9.976763 10.039302 2.579081 3.172998 3.804254 0.000000 5.547043 4.097445 5.669133 6.693743 8.126013 6.489084 2.761676 2.211992 8.417107 9.177514 3.526098 1.106513 6.757249 7.332026 7.814207 8.314846 8.533691 6.795309 6.411952 8.455511 2.488943 3.197606 2.526529 7.841486 8.393400 9.479041 10.177639 9.267631 9.098255 3.811018 3.851105 4.383007 1.787979 0.000000 5.195059 4.207474 4.870761 6.660769 7.908312 6.078758 2.783954 2.200999 7.973523 9.168915 2.824405 1.107092 6.648028 6.613558 7.642194 7.612201 8.081305 6.990121 6.482150 8.130934 3.064875 2.643500 3.102285 7.207681 8.060075 8.958702 10.065174 9.396797 9.202832 3.161350 2.649199 3.846241 1.785554 1.790783 0.000000 3.003602 2.858011 4.514353 3.420802 4.347997 2.182567 4.181055 4.446392 5.614652 5.058501 4.363368 5.981064 1.095824 3.450650 2.181460 3.929121 3.444870 2.779919 4.233300 4.036738 4.756955 4.829338 4.086377 5.564624 6.197580 6.355615 5.910008 4.576926 5.628836 4.992706 5.039620 3.432379 6.463777 6.368227 6.545300 0.000000 2.907539 4.334729 2.677719 4.192481 4.173103 2.171588 4.999106 5.397977 4.331899 5.612837 4.468123 6.617718 3.444259 1.096117 3.928938 2.192427 3.451064 4.728699 4.987033 3.518337 5.996040 4.656007 5.924548 3.619058 5.271004 4.708148 5.975003 5.887461 6.364518 5.223124 4.146169 3.728815 7.165935 7.401528 6.478442 4.344542 0.000000 5.041844 5.193013 6.299518 5.563910 6.024184 3.436391 6.341085 6.195628 7.290944 6.622406 5.626219 7.688628 2.176925 3.928627 1.095515 3.444746 2.180896 4.969025 6.532840 5.319714 7.054671 6.911450 5.775874 7.226742 8.087343 7.769860 7.205957 5.996429 7.431029 5.887951 6.306344 4.574375 7.896098 8.253814 8.264776 2.511334 5.024367 0.000000 4.995925 6.140441 5.155465 6.082278 5.913027 3.436218 6.916307 6.915369 6.370071 7.069115 5.709459 8.198296 3.929057 2.177070 3.445029 1.095442 2.180298 6.283483 7.058687 4.950473 7.952613 6.800138 7.199280 5.874709 7.416031 6.505410 7.273282 7.061133 8.017697 6.083323 5.619800 4.802114 8.483024 9.081030 8.216703 5.024480 2.527583 4.349655 0.000000 5.777095 6.458747 6.539951 6.602034 6.656475 3.914420 7.440636 7.238043 7.594322 7.485666 6.198210 8.649157 3.442137 3.442081 2.179586 2.179330 1.095865 6.367957 7.655695 5.691928 8.369472 7.694557 7.134590 7.347743 8.583934 7.831141 7.803996 7.099267 8.455926 6.379054 6.545822 5.152796 8.798457 9.436610 8.978744 4.349263 4.358799 2.510254 2.510647 0.000000 0.4479259 0.3118308 0.2193173 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= 217 217 218 218 218 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 57041 LenC2= 10530 LenP2D= 32771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1037.36060342604 -1037.33380008334 0.026803342698 -1037.68701859288 -0.353218509537 -1036.17993675357 1.507081839306 -1037.82170737546 -1.641770621890 -1037.93345349601 -0.111746120545 -1037.93825246986 -0.004798973851 -1037.93917918196 -0.000926712101 -1037.93937556203 -0.000196380066 -1037.93938601516 -0.000010453131 -1037.93930209918 0.000083915977 -1037.93930044807 0.000001651115 -1037.93930289096 -0.000002442894 -1037.93930288390 0.000000007056 -1037.93930293905 -0.000000055148 -1037.93930294078 -0.000000001728 -1037.93930294090 -0.000000000124 -1037.93930294094 -0.000000000032 -1037.93930294095 -0.000000000015 -1037.93930294 19 1.034280579630e+03 -5.303587333512e+03 1.796190989503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.81596407e-01 -5.53376251e-01 -8.73997188e-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 15 8 8 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 1 0.054674019 0.000082643 -0.094352651 -0.008550608 0.004742140 -0.017584078 -0.025499068 0.015424341 0.109861449 -0.001809483 0.004810945 -0.001980731 0.010666748 0.001133041 -0.001097988 -0.010551042 0.011531977 0.005565086 -0.019958441 -0.004618251 -0.014475379 -0.005492733 0.000136492 -0.002565153 -0.002941569 -0.004529256 0.009718975 0.002592354 -0.001301827 -0.000182200 0.006005696 -0.003559315 0.002624366 -0.002011774 -0.003880104 -0.002215125 -0.001055429 -0.001920816 -0.014100423 0.007249189 -0.001358094 0.013664957 -0.000078464 -0.002746697 -0.007810474 0.004148282 -0.002180102 0.007568003 0.007437057 -0.008796790 -0.001684770 -0.000430015 -0.005930831 0.002229208 -0.000867318 -0.002439198 0.003901265 -0.005424366 0.004209116 -0.001384966 -0.003810266 -0.005301301 0.003388750 0.002073622 -0.000812425 -0.000778960 -0.004816736 0.003535096 0.005582005 -0.001523259 -0.002364171 -0.000141560 -0.003639531 0.006537954 -0.003667285 0.007573606 0.002207949 0.001509818 0.005692639 0.001756319 0.003537972 0.001632630 -0.003887348 -0.006907885 -0.005353720 0.005625128 -0.000773346 -0.001874127 -0.006876333 -0.001668785 -0.003125440 0.002730962 0.004817884 0.004678807 0.001254127 0.000455735 -0.000040925 -0.006485061 -0.000616821 -0.002947576 0.004259411 -0.005051002 -0.003172567 0.002096462 0.006467827 -0.002389797 0.002232384 0.000248205 -0.002815989 0.002101087 -0.000609373 0.000274630 -0.002273475 -0.004706507 0.002782795 -0.001743386 0.003784119 0.002698169 -0.003402794 -0.000570161 0.109861449 0.015329662 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1037.96496665312 -1037.96523418367 -0.000267530542 -1037.96523217702 0.000002006646 -1037.96523513147 -0.000002954452 -1037.96533608264 -0.000100951165 -1037.96533563969 0.000000442950 -1037.96533643213 -0.000000792447 -1037.96533654391 -0.000000111776 -1037.96533658661 -0.000000042701 -1037.96533658787 -0.000000001259 -1037.96533658793 -0.000000000059 -1037.96533658799 -0.000000000060 -1037.96533659 12 1.033174951561e+03 -5.223630413229e+03 1.756981482621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 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 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 -76.449191 -18.766436 -18.719538 -9.935658 -9.927688 -9.923957 -9.921787 -9.920972 -9.920424 -9.919643 -9.913895 -9.912453 -9.896852 -9.886329 -9.880167 -9.873472 -9.869535 -6.422468 -4.640213 -4.638006 -4.636566 -0.920429 -0.853056 -0.789569 -0.737220 -0.717551 -0.695639 -0.688570 -0.647178 -0.611365 -0.606593 -0.603214 -0.565935 -0.558384 -0.521171 -0.504574 -0.494665 -0.469222 -0.434217 -0.421153 -0.415192 -0.411040 -0.399849 -0.397268 -0.386683 -0.384719 -0.383651 -0.377116 -0.356326 -0.348341 -0.339806 -0.334721 -0.332107 -0.324867 -0.320749 -0.315890 -0.309047 -0.299038 -0.298548 -0.292226 -0.286558 -0.285206 -0.283443 -0.264740 -0.243149 -0.240416 -0.222321 -0.221043 -0.206655 -0.064708 -0.051646 0.001134 0.024674 0.052501 0.072211 0.082712 0.089362 0.096748 0.109380 0.111671 0.116887 0.121270 0.121656 0.124846 0.127146 0.129990 0.133862 0.136171 0.143278 0.153118 0.157630 0.159106 0.160733 0.171473 0.172130 0.180790 0.185382 0.189790 0.192525 0.197040 0.201605 0.208958 0.213803 0.216642 0.220912 0.228727 0.232261 0.244125 0.255298 0.260565 0.265731 0.270067 0.276805 0.283658 0.293350 0.294811 0.299692 0.315073 0.317328 0.325654 0.334233 0.339336 0.341579 0.346009 0.349016 0.356415 0.361143 0.363591 0.376613 0.383293 0.388359 0.392296 0.398372 0.402460 0.412343 0.414477 0.424650 0.437758 0.439812 0.448396 0.454849 0.463573 0.481694 0.493352 0.501798 0.505751 0.514995 0.546804 0.577635 0.586708 0.597143 0.612079 0.624909 0.632486 0.662699 0.668875 0.708699 0.739472 0.763072 0.779037 0.801877 0.812111 0.831663 0.840861 0.873773 0.891772 0.898343 0.923586 0.940062 0.957596 0.967476 0.970855 0.982585 0.996737 1.008698 1.021867 1.027322 1.052188 1.061795 1.065397 1.072497 1.078743 1.086952 1.113827 1.129740 1.140714 1.144279 1.149622 1.158564 1.176156 1.198190 1.202463 1.238517 1.254315 1.259621 1.286772 1.316272 1.333911 1.358898 1.371243 1.486885 1.566362 1.707089 4.784447 4.825658 4.844208 6.428361 22.305561 22.479977 22.502293 22.534164 22.542016 22.607996 22.620031 22.634241 22.643868 22.644563 22.662255 22.668538 22.677818 22.763346 41.505419 41.552833 166.823078 106.132163 29.118321 29.119433 15.959461 15.953853 15.955048 15.956143 15.955946 15.955005 15.955987 15.960379 15.954903 15.959434 15.957080 15.957344 15.956864 15.956911 15.603485 14.666628 14.668313 14.672981 2.520792 2.749959 1.516795 1.390248 1.423597 1.644289 1.617821 1.561049 1.349794 1.366916 1.550919 1.624518 1.474995 1.591592 1.300669 1.321388 1.243677 1.402949 1.168853 1.364898 1.153140 1.240227 1.187838 1.185095 1.053625 1.227088 1.146860 1.164586 1.475111 1.002435 1.165023 1.044847 1.107424 1.389131 1.370825 1.525851 1.392583 1.362137 1.289992 1.256485 1.291937 1.460279 1.700549 1.230547 1.150107 2.135749 2.203928 2.112677 1.507958 1.382011 2.857231 2.133721 1.818647 1.812806 1.399565 1.324348 1.283920 1.249182 1.223889 1.231452 1.190001 1.325630 1.073067 1.275876 1.301121 1.212527 1.235924 1.242227 1.193633 1.206020 1.302006 1.033311 1.087521 1.255126 1.298969 1.353916 0.952410 1.035778 1.173316 1.064555 1.149525 1.115865 1.270047 1.298478 1.491249 1.428930 1.331563 1.381402 1.304883 1.304928 1.358197 1.408492 1.426930 1.525731 1.384138 1.487968 1.572886 1.494255 1.535691 1.454301 1.320851 1.374424 1.479980 1.594894 1.561968 1.896873 1.659122 1.610810 1.781655 1.470513 1.648278 1.916198 1.705572 1.875388 1.943653 2.241621 2.296423 2.317583 2.154700 2.363969 1.813540 2.184134 2.290797 2.043471 2.065325 2.127944 2.104799 1.898610 2.362261 2.368865 3.057964 2.066027 2.150053 2.327119 2.237608 2.771962 2.636721 2.494341 2.705473 2.473811 2.617131 2.508320 2.714833 2.990741 3.059093 2.915964 2.968102 2.979202 3.060506 2.934869 3.017997 2.979664 2.956750 3.043660 2.988661 3.057514 2.674667 2.686645 2.639514 2.788785 2.995434 2.825691 2.645152 2.597641 2.707062 2.597474 2.742270 2.640930 2.723021 2.699609 2.682084 2.691889 2.706996 2.648194 2.700069 2.754878 2.755436 2.985167 2.848670 2.935285 4.838311 5.131110 11.493499 11.526320 11.479755 25.563958 57.406949 57.411387 57.413752 57.408043 57.406261 57.398573 57.398180 57.394546 57.397443 57.396067 57.383606 57.383857 57.375475 57.382003 105.848458 105.844493 431.627707 1.033174951561D+03 PT5210.200S 2017-10-10T16:48:53.000+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 P O O 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 H 1.187175 -0.522071 -0.654656 -0.714762 -0.013374 -0.157476 -0.348311 -0.003369 -0.710209 -0.708316 -0.714900 -0.730974 -0.278704 -0.311696 -0.225890 -0.216530 -0.230223 0.255307 0.264635 0.221787 0.212680 0.252275 0.214628 0.274138 0.205839 0.209200 0.221446 0.216072 0.212455 0.210980 0.219461 0.246434 0.218870 0.219216 0.214232 0.270942 0.280424 0.238756 0.239064 0.235446 0.00000 -9.92396 -9.92179 -9.92097 -9.92042 -9.91964 -9.91390 -9.91245 -9.89685 -9.88633 -9.88017 -9.87347 -9.86953 -6.42247 -4.64021 -4.63801 -4.63657 -0.92043 -0.85306 -0.78957 -0.73722 -0.71755 -0.69564 -0.68857 -0.64718 -0.61137 -0.60659 -0.60321 -0.56594 -0.55838 -0.52117 -0.50457 -0.49466 -0.46922 -0.43422 -0.42115 -0.41519 -0.41104 -0.39985 -0.39727 -0.38668 -0.38472 -0.38365 -0.37712 -0.35633 -0.34834 -0.33981 -0.33472 -0.33211 -0.32487 -0.32075 -0.31589 -0.30905 -0.29904 -0.29855 -0.29223 -0.28656 -0.28521 -0.28344 -0.26474 -0.24315 -0.24042 -0.22232 -0.22104 -0.20665 -0.06471 -0.05165 0.00113 0.02467 0.05250 0.07221 0.08271 0.08936 0.09675 0.10938 0.11167 0.11689 0.12127 0.12166 0.12485 0.12715 0.12999 0.13386 0.13617 0.14328 0.15312 0.15763 0.15911 0.16073 0.17147 0.17213 0.18079 0.18538 0.18979 0.19252 0.19704 0.20160 0.20896 0.21380 0.21664 0.22091 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 0.74226 1.22726 0.95507 1.02501 1.01615 0.41520 1.82863 1.83189 1.82999 0.16579 0.16459 0.16465 0.54550 0.59650 0.57182 0.33956 0.35200 0.10522 1.13242 0.85941 0.93330 0.96277 0.97283 1.29663 1.12758 0.27238 0.51388 0.45504 1.13269 0.85909 0.95854 1.02410 1.14859 1.21724 0.95093 0.48730 0.51030 0.36589 1.17428 0.81413 0.71153 0.77431 0.90439 0.87301 0.90264 0.15699 0.19316 0.20495 1.17436 0.81420 0.72441 0.54079 0.85542 0.88176 0.86213 0.07230 0.07773 0.01047 1.17438 0.81400 0.73540 0.60798 0.83817 0.84461 0.92347 0.12732 0.13315 -0.04417 1.17447 0.81414 0.74600 0.62691 0.70420 0.91746 0.94347 0.04454 0.11321 0.19553 1.17435 0.81419 0.72993 0.52192 0.85197 0.85039 0.90624 0.01752 0.03311 0.14183 1.17425 0.81433 0.72348 0.70141 0.91907 0.91029 0.87771 0.20658 0.20929 0.15420 1.17428 0.81430 0.72596 0.69432 0.90923 0.89258 0.89538 0.20771 0.18846 0.18929 1.17425 0.81432 0.72403 0.70180 0.90984 0.89557 0.90018 0.19651 0.18532 0.19154 1.17426 0.81435 0.72444 0.69386 0.86791 0.91818 0.91450 0.13843 0.23328 0.21751 1.17440 0.81405 0.75484 0.54111 0.83684 0.83943 0.92893 0.13400 0.10631 0.14346 1.17442 0.81403 0.75589 0.55075 0.82130 0.83492 0.94532 0.10037 0.10699 0.19596 1.17442 0.81414 0.75646 0.52102 0.82764 0.84047 0.93387 0.11555 0.12138 0.11242 1.17442 0.81415 0.75662 0.52103 0.83316 0.83920 0.92947 0.15309 0.11736 0.06988 1.17444 0.81416 0.75806 0.53602 0.83692 0.84939 0.90945 0.18946 0.18761 -0.02989 0.50620 0.24031 0.50457 0.22804 0.51522 0.26507 0.51665 0.27591 0.50814 0.25898 0.51499 0.27849 0.50582 0.22455 0.50971 0.29166 0.51141 0.28218 0.51032 0.27025 0.51144 0.27586 0.50977 0.28087 0.51127 0.28234 0.50868 0.27782 0.51109 0.24801 0.51058 0.27070 0.51113 0.27819 0.50936 0.27947 0.51381 0.22499 0.50967 0.20448 0.51522 0.25088 0.51500 0.25001 0.51527 0.25206 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 P O O 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 H 1.122890 -0.526252 -0.654694 -0.709399 -0.013564 -0.154303 -0.279925 -0.041451 -0.690599 -0.691512 -0.693374 -0.696718 -0.273367 -0.299935 -0.217373 -0.208380 -0.225622 0.253491 0.267383 0.219705 0.207444 0.232887 0.206518 0.269624 0.198624 0.206410 0.219433 0.212702 0.209362 0.206393 0.213497 0.240894 0.218723 0.210681 0.211173 0.261205 0.285853 0.233908 0.234996 0.232673 0.00000 7.25564134e-01 -3.26436882e-01 -9.66080776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8442 -0.8297 -2.4555 3.1811 -104.4483 -105.7761 -114.8231 -2.1459 2.8609 -2.9842 3.9008 2.5731 -6.4739 -2.1459 2.8609 -2.9842 67.0494 -67.4912 -6.3396 46.1860 -42.0249 3.8291 47.5978 -42.1320 -6.0050 4.9275 -3597.3400 -3078.4387 -726.5844 -382.5725 44.2401 -382.0924 -40.4429 16.3757 -52.7840 -1046.0619 -723.3949 -648.4077 -11.5451 15.1934 -125.7331 0 -1037.9653366 7.069E-9 3.362E-5 2.9001816,1.9130275,-4.8132092,-1.5954539,2.1270245,-2.2187056 C01 [X(C14H23O2P1)] 0.7255641 -0.3264369 -0.9660808 @ -0.000088240 0.000008239 0.000142631 -0.000029519 0.000040586 0.000070868 0.000046740 -0.000010661 -0.000170515 0.000056589 0.000000144 0.000027196 -0.000013553 -0.000016475 0.000003855 -0.000010529 0.000018385 -0.000017949 -0.000020857 0.000003186 -0.000069319 0.000167587 0.000001702 0.000017329 -0.000007767 -0.000011246 -0.000019900 -0.000001916 -0.000001047 -0.000015332 -0.000060558 0.000021133 -0.000013920 -0.000098040 0.000036332 0.000022632 0.000006836 -0.000000190 0.000006652 0.000000149 0.000016451 0.000031275 0.000008324 -0.000007723 -0.000023964 0.000005648 -0.000003264 0.000015723 0.000011771 -0.000011752 0.000001243 -0.000001686 -0.000000955 -0.000010329 -0.000013560 0.000002384 -0.000001527 -0.000018965 0.000007316 -0.000006726 0.000004968 -0.000015220 -0.000004920 0.000022163 -0.000024280 0.000007903 -0.000011275 -0.000024677 0.000038066 -0.000008527 -0.000005286 0.000004896 -0.000011210 0.000011492 -0.000010131 0.000014974 0.000004410 -0.000001319 0.000006836 0.000000087 -0.000000866 0.000005055 -0.000008374 -0.000029454 -0.000011999 0.000015116 -0.000016188 -0.000003408 -0.000021143 0.000000839 0.000007988 0.000008130 0.000013617 0.000032239 -0.000008864 -0.000003364 -0.000003244 -0.000014477 -0.000002946 -0.000014150 0.000001336 -0.000008342 0.000024294 0.000004305 0.000014732 -0.000003910 -0.000001611 -0.000003639 -0.000003466 0.000005783 -0.000001615 -0.000000643 -0.000011890 -0.000002671 0.000006123 -0.000000484 0.000011182 0.000008741 -0.000006901 0.000004296 231.1223609999999 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000185473 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H23O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.1223609999999 0 1 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1747.inp" -scrdir="/scratch/" chk=000185473-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000185473 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 31 16 16 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 1 30.9737634 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 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 1.0078250 1 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 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 (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| 0.000393 0.000080 0.109185 0.027240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.917350e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1395.5085877757 224 512 224 69 69 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 40 40 40 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 0 231.1223609999999 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762457 0.000000 1.609066 2.838383 0.000000 1.877766 2.786208 2.974230 0.000000 2.880014 4.221092 3.537989 1.550764 0.000000 1.863187 2.857261 2.890614 3.018846 3.556444 0.000000 2.797452 1.487333 3.149562 4.009241 5.396815 3.972028 0.000000 3.807414 2.506064 4.144904 5.249241 6.599834 4.394615 1.540594 0.000000 3.424675 4.893496 3.356656 2.560464 1.548079 4.401920 5.761268 7.053402 0.000000 4.234703 5.283240 5.039613 2.531284 1.548283 4.786389 6.531547 7.766429 2.551889 0.000000 3.771336 3.077445 3.922936 5.511152 6.636894 3.833028 2.554825 1.544469 7.053395 7.944415 0.000000 5.116365 3.842144 5.138844 6.508910 7.864279 5.869909 2.512126 1.548843 8.138613 9.036670 2.553993 0.000000 2.865062 3.221216 4.179786 3.583944 4.239168 1.414896 4.464990 4.667443 5.391419 5.138168 4.230187 6.212532 0.000000 2.819074 4.055151 3.171749 4.032355 4.150254 1.414291 4.923702 5.207018 4.686097 5.464901 4.291922 6.569949 2.459156 0.000000 4.175631 4.575195 5.321371 4.870647 5.274897 2.442621 5.715851 5.672272 6.427086 6.065217 4.990168 7.184237 1.413009 2.833142 0.000000 4.144800 5.194872 4.575014 5.209237 5.204734 2.442799 6.080098 6.122680 5.850509 6.344480 5.042267 7.494498 2.833629 1.413430 2.452420 0.000000 4.681282 5.406986 5.481460 5.553970 5.688091 2.818555 6.418273 6.328018 6.622718 6.608372 5.356250 7.773436 2.450316 2.449735 1.415365 1.414430 0.000000 2.423592 2.837514 3.831657 1.106117 2.210149 3.107104 4.231169 5.322293 3.522344 2.686045 5.659123 6.664389 3.204919 4.316940 4.457147 5.311729 5.367749 0.000000 2.432763 2.932886 3.205925 1.105738 2.204658 3.945615 3.884825 5.301245 2.738482 2.910370 5.811348 6.379104 4.529381 4.955612 5.872643 6.207054 6.593239 1.788281 0.000000 2.956132 4.455304 3.650309 2.174816 1.110528 3.021436 5.696699 6.712493 2.173132 2.163078 6.513424 8.068175 3.694390 3.392426 4.524547 4.283112 4.774179 2.609005 3.097157 0.000000 3.526992 2.071507 3.934691 4.317060 5.782869 4.856939 1.105827 2.189303 6.144821 6.743947 3.515383 2.705937 5.227128 5.910748 6.522515 7.080883 7.345468 4.462487 3.944980 6.247577 0.000000 2.754196 2.129381 2.506971 4.092704 5.298300 4.114494 1.109533 2.194203 5.368736 6.563454 2.783258 2.825228 4.915032 4.825979 6.152719 6.082187 6.654550 4.582882 3.911369 5.616859 1.806773 0.000000 4.197732 2.672409 4.877297 5.432724 6.851485 4.569086 2.151679 1.109176 7.515264 7.875136 2.171481 2.173685 4.500010 5.539379 5.435619 6.320667 6.277887 5.276289 5.536683 6.942518 2.517283 3.085442 0.000000 2.991400 4.549547 2.481940 2.787289 2.207607 4.042229 5.232510 6.454801 1.104513 3.522017 6.338588 7.472363 5.230437 4.164805 6.273902 5.420830 6.352736 3.849745 2.978666 2.563127 5.735580 4.687348 7.042255 0.000000 3.926260 5.130398 3.815829 2.853930 2.192907 5.198109 5.870045 7.284631 1.107350 2.778662 7.491878 8.246511 6.131297 5.631477 7.270109 6.855792 7.584746 3.802045 2.590799 3.096149 6.067112 5.464101 7.752580 1.786482 0.000000 4.360438 5.919251 4.211992 3.521101 2.195306 5.054017 6.812120 8.054108 1.105379 2.821250 7.937182 9.156946 6.028193 5.112724 6.904012 6.124099 6.943767 4.374965 3.789667 2.491710 7.236695 6.387513 8.521566 1.796797 1.788301 0.000000 5.053794 6.266721 5.679299 3.501256 2.195504 5.448286 7.495018 8.716760 2.773748 1.105576 8.784923 9.990736 5.856306 5.903856 6.632311 6.675106 7.005039 3.734592 3.895147 2.521744 7.759235 7.441482 8.870265 3.811308 3.074559 2.589770 0.000000 4.460873 5.306648 5.541488 2.797319 2.210356 4.728774 6.672991 7.791592 3.524048 1.106055 7.981182 9.138592 4.768846 5.532477 5.594469 6.257241 6.281719 2.497680 3.328665 2.506121 6.876458 6.875892 7.748854 4.386729 3.817351 3.819693 1.789782 0.000000 4.616075 5.444680 5.349705 2.783642 2.198504 5.491812 6.576105 7.921159 2.834184 1.106875 8.289985 9.081394 5.855503 6.278360 6.902273 7.264290 7.539092 2.970565 2.728501 3.093402 6.615526 6.606042 8.034645 3.830417 2.607916 3.228195 1.786353 1.791014 0.000000 4.821202 4.069835 4.984183 6.545030 7.660351 4.638833 3.516889 2.195525 8.118656 8.947408 1.105747 2.794466 4.848174 4.981772 5.373291 5.493455 5.677947 6.612458 6.877304 7.468872 4.360810 3.803980 2.530470 7.396570 8.586385 8.975846 9.782403 8.920884 9.324757 0.000000 3.806312 3.483021 3.493683 5.636195 6.625292 4.046591 2.813983 2.195551 6.803304 8.037495 1.106777 2.829340 4.759216 4.244255 5.535472 5.100591 5.687652 5.987627 5.887897 6.513763 3.813780 2.585871 3.098881 5.962253 7.241170 7.643496 8.807737 8.217172 8.377621 1.791432 0.000000 3.201905 2.772262 3.640789 4.921177 5.957789 2.858891 2.825640 2.200642 6.526130 7.238413 1.104144 3.521140 3.176642 3.360416 3.894475 4.045205 4.280137 4.988945 5.406952 5.709087 3.849512 3.134818 2.513941 5.887246 7.078673 7.356317 8.046083 7.201584 7.693240 1.786419 1.787535 0.000000 5.941378 4.677881 5.997737 7.410610 8.753640 6.438704 3.483856 2.196247 9.085669 9.936900 2.794396 1.105054 6.661371 7.056775 7.470486 7.823920 8.016404 7.496043 7.365887 8.868540 3.729928 3.835064 2.527748 8.397682 9.257750 10.080289 10.886493 9.976762 10.039302 2.579081 3.172998 3.804254 0.000000 5.547043 4.097444 5.669132 6.693742 8.126012 6.489083 2.761676 2.211991 8.417107 9.177513 3.526098 1.106513 6.757249 7.332026 7.814206 8.314846 8.533691 6.795309 6.411951 8.455510 2.488943 3.197605 2.526529 7.841486 8.393400 9.479041 10.177639 9.267631 9.098254 3.811018 3.851105 4.383007 1.787979 0.000000 5.195059 4.207474 4.870761 6.660769 7.908312 6.078757 2.783955 2.200999 7.973523 9.168914 2.824405 1.107092 6.648028 6.613558 7.642194 7.612201 8.081305 6.990121 6.482151 8.130933 3.064875 2.643500 3.102285 7.207681 8.060075 8.958702 10.065174 9.396798 9.202832 3.161349 2.649199 3.846241 1.785554 1.790783 0.000000 3.003602 2.858011 4.514353 3.420802 4.347996 2.182566 4.181055 4.446392 5.614653 5.058500 4.363368 5.981064 1.095824 3.450650 2.181460 3.929121 3.444871 2.779919 4.233300 4.036737 4.756955 4.829337 4.086376 5.564624 6.197580 6.355615 5.910008 4.576926 5.628836 4.992705 5.039619 3.432379 6.463777 6.368227 6.545300 0.000000 2.907539 4.334729 2.677720 4.192482 4.173103 2.171588 4.999105 5.397978 4.331899 5.612837 4.468123 6.617718 3.444259 1.096117 3.928938 2.192427 3.451064 4.728699 4.987033 3.518337 5.996040 4.656006 5.924548 3.619057 5.271004 4.708148 5.975003 5.887461 6.364518 5.223124 4.146169 3.728816 7.165935 7.401527 6.478442 4.344542 0.000000 5.041844 5.193013 6.299518 5.563910 6.024184 3.436391 6.341085 6.195629 7.290945 6.622405 5.626219 7.688628 2.176926 3.928628 1.095514 3.444746 2.180897 4.969025 6.532840 5.319714 7.054672 6.911450 5.775874 7.226742 8.087343 7.769860 7.205957 5.996430 7.431030 5.887952 6.306344 4.574376 7.896098 8.253814 8.264776 2.511335 5.024367 0.000000 4.995925 6.140441 5.155465 6.082278 5.913027 3.436218 6.916306 6.915369 6.370071 7.069114 5.709460 8.198295 3.929056 2.177069 3.445029 1.095441 2.180297 6.283483 7.058687 4.950473 7.952613 6.800138 7.199280 5.874709 7.416031 6.505410 7.273282 7.061133 8.017697 6.083324 5.619800 4.802114 8.483023 9.081029 8.216702 5.024479 2.527583 4.349655 0.000000 5.777095 6.458747 6.539952 6.602035 6.656475 3.914420 7.440636 7.238044 7.594323 7.485666 6.198211 8.649157 3.442138 3.442081 2.179587 2.179330 1.095866 6.367958 7.655696 5.691928 8.369472 7.694557 7.134591 7.347743 8.583935 7.831141 7.803997 7.099268 8.455927 6.379055 6.545822 5.152796 8.798457 9.436610 8.978744 4.349264 4.358799 2.510255 2.510647 0.000000 C14H23O2P 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 0 231.1223609999999 AuxInfo=1/0/N:11,12,9,10,17,15,16,13,14,7,4,8,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,14.3,15.1,17.4/rA:40P4OO1CCC3CCCCCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s4;s1;s2;s7;s5;s5;s8;s8;s6;s6;s13;s14;s15s16;s4;s4;s5;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4479258 0.3118308 0.2193173 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= 11628 NPrTT= 57041 LenC2= 10530 LenP2D= 32771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 1.10D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 216 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1037.39254212820 -1037.16073331148 0.231808816722 -1037.55556391288 -0.394830601406 -1036.68226972053 0.873294192347 -1037.93766660836 -1.255396887824 -1037.95851188178 -0.020845273418 -1037.96506462156 -0.006552739782 -1037.96533797229 -0.000273350728 -1037.96541467943 -0.000076707140 -1037.96541928884 -0.000004609410 -1037.96539554026 0.000023748576 -1037.96539597044 -0.000000430184 -1037.96539581145 0.000000158991 -1037.96539622198 -0.000000410528 -1037.96539626232 -0.000000040338 -1037.96539626480 -0.000000002481 -1037.96539626504 -0.000000000240 -1037.96539626506 -0.000000000020 -1037.96539626507 -0.000000000009 -1037.96539627 19 1.033174520054e+03 -5.223629468509e+03 1.756980964414e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239477. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.07D-14 1.00D-09 XBig12= 2.75D+02 8.27D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.07D-14 1.00D-09 XBig12= 7.71D+01 1.45D+00. 120 vectors produced by pass 2 Test12= 1.07D-14 1.00D-09 XBig12= 2.05D-01 6.37D-02. 120 vectors produced by pass 3 Test12= 1.07D-14 1.00D-09 XBig12= 5.96D-05 8.12D-04. 60 vectors produced by pass 4 Test12= 1.07D-14 1.00D-09 XBig12= 4.28D-09 6.06D-06. 5 vectors produced by pass 5 Test12= 1.07D-14 1.00D-09 XBig12= 3.36D-13 5.20D-08. 2 vectors produced by pass 6 Test12= 1.07D-14 1.00D-09 XBig12= 3.15D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 547 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 175.245 -7.272 198.901 -3.731 -0.196 160.601 235.432 -20.969 335.160 -14.076 -8.286 347.196 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3515.700S 2017-10-10T17:05:25.000+02:00 -76.44921 -18.76646 -18.71954 -9.93566 -9.92769 -9.92396 -9.92180 -9.92098 -9.92042 -9.91965 -9.91390 -9.91246 -9.89686 -9.88633 -9.88017 -9.87348 -9.86954 -6.42248 -4.64022 -4.63802 -4.63658 -0.92044 -0.85306 -0.78957 -0.73722 -0.71755 -0.69564 -0.68857 -0.64718 -0.61137 -0.60660 -0.60321 -0.56594 -0.55838 -0.52117 -0.50458 -0.49467 -0.46923 -0.43422 -0.42116 -0.41519 -0.41104 -0.39985 -0.39727 -0.38668 -0.38472 -0.38366 -0.37712 -0.35633 -0.34834 -0.33981 -0.33472 -0.33211 -0.32487 -0.32075 -0.31589 -0.30905 -0.29904 -0.29855 -0.29223 -0.28656 -0.28521 -0.28344 -0.26475 -0.24315 -0.24041 -0.22233 -0.22105 -0.20665 -0.06472 -0.05165 0.00112 0.02463 0.05249 0.07220 0.08271 0.08934 0.09674 0.10937 0.11166 0.11688 0.12127 0.12166 0.12485 0.12714 0.12999 0.13386 0.13617 0.14327 0.15312 0.15762 0.15910 0.16072 0.17147 0.17213 0.18079 0.18538 0.18979 0.19252 0.19703 0.20160 0.20895 0.21380 0.21664 0.22091 0.22873 0.23226 0.24413 0.25530 0.26056 0.26573 0.27007 0.27680 0.28365 0.29334 0.29479 0.29969 0.31507 0.31732 0.32566 0.33423 0.33933 0.34158 0.34601 0.34901 0.35640 0.36113 0.36357 0.37659 0.38329 0.38837 0.39222 0.39837 0.40244 0.41231 0.41445 0.42464 0.43775 0.43979 0.44839 0.45484 0.46357 0.48169 0.49335 0.50178 0.50571 0.51495 0.54682 0.57764 0.58670 0.59713 0.61208 0.62486 0.63249 0.66267 0.66881 0.70870 0.73943 0.76303 0.77902 0.80190 0.81210 0.83160 0.84085 0.87375 0.89177 0.89834 0.92358 0.94006 0.95758 0.96745 0.97084 0.98257 0.99673 1.00867 1.02186 1.02731 1.05219 1.06179 1.06540 1.07250 1.07874 1.08695 1.11382 1.12974 1.14071 1.14428 1.14962 1.15857 1.17617 1.19819 1.20247 1.23851 1.25432 1.25962 1.28678 1.31627 1.33389 1.35889 1.37124 1.48688 1.56635 1.70707 4.78443 4.82565 4.84420 6.42834 22.30556 22.47997 22.50229 22.53416 22.54201 22.60800 22.62002 22.63424 22.64386 22.64456 22.66225 22.66853 22.67781 22.76334 41.50540 41.55283 166.82306 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 P O O 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 H 1.122080 -0.526102 -0.654605 -0.709320 -0.013470 -0.153994 -0.279917 -0.041627 -0.690612 -0.691473 -0.693462 -0.696600 -0.273459 -0.299822 -0.217375 -0.208374 -0.225615 0.253538 0.267411 0.219683 0.207464 0.232885 0.206547 0.269616 0.198620 0.206415 0.219420 0.212681 0.209353 0.206439 0.213529 0.240927 0.218714 0.210663 0.211167 0.261243 0.285869 0.233907 0.234998 0.232659 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 P O O C C C C C C C C C C C C C C 1.122080 -0.526102 -0.654605 -0.188372 0.206214 -0.153994 0.160432 0.164920 -0.015961 -0.050019 -0.032568 -0.056057 -0.012216 -0.013953 0.016532 0.026624 0.007044 0.00000 -3.99069449e-01 7.28551134e-01 -9.36194729e-01 1.75245119e+02 -7.27210024e+00 1.98900675e+02 -3.73132367e+00 -1.95754009e-01 1.60600669e+02 -6.8458 -4.5029 0.0008 0.0011 0.0020 5.9026 21.7567 27.3650 31.1380 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.0411 26.4778 31.1068 37.0239 43.2690 47.5225 94.3686 115.7065 134.6017 180.6235 191.8417 198.9292 209.3179 220.6350 223.7705 231.4235 243.0222 257.1837 282.2805 321.1483 344.4597 375.0127 396.9227 398.9767 410.2104 430.8745 448.0063 455.4794 510.2195 610.8873 645.0919 680.4733 704.3802 724.9950 764.9820 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