Gaussian 09 GINC-KIMIK2024 CBGUSER 000099404 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 203.11226099999993 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29826.inp" -scrdir="/scratch/" chk=000099404.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000099404 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 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 1 1 30.9737634 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 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 1.0078250 1.0078250 1 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 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 R41 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 2 3 4 13 5 6 16 7 8 17 9 18 19 10 20 21 11 22 23 12 24 25 10 26 27 28 29 12 30 31 32 33 14 15 34 35 36 37 38 39 40 1.6222 1.8391 1.8388 1.4205 1.5359 1.5288 1.0969 1.5285 1.5355 1.0975 1.5292 1.094 1.0976 1.5199 1.0951 1.0976 1.5199 1.0974 1.0948 1.5297 1.0965 1.0954 1.5193 1.0967 1.094 1.0963 1.0936 1.5197 1.0937 1.0965 1.0941 1.0968 1.521 1.5212 1.0902 1.0958 1.0948 1.0962 1.0943 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 3 1 1 1 1 5 5 6 1 1 1 7 7 8 3 3 3 9 9 18 3 3 3 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 5 5 5 10 10 26 6 6 6 9 9 28 7 7 7 12 12 30 8 8 8 11 11 32 2 2 2 14 14 15 13 13 13 35 35 36 13 13 13 38 38 39 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 4 13 5 6 16 6 16 16 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 15 34 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 98.8032 99.113 99.4577 116.301 113.6504 112.9193 108.5708 105.2438 108.7695 107.4402 113.3968 113.654 109.1366 105.1454 107.8496 107.3212 106.2239 116.4548 108.958 109.6036 109.3542 106.1378 103.3497 112.2503 112.1291 111.8975 109.5811 107.6461 103.2219 112.0141 112.6452 109.738 111.2667 107.931 106.224 110.0543 114.5457 109.0368 109.041 107.8358 105.0428 109.5258 112.3019 109.7674 112.3457 107.8286 102.8609 110.3928 112.4403 110.3582 112.3674 108.3669 102.9272 112.4492 110.3854 112.3591 110.3287 108.3396 105.1873 112.2877 109.5725 112.2805 109.783 107.7101 109.2171 109.2219 111.6619 111.8794 109.6785 105.156 110.523 112.9167 111.3813 106.2722 107.9215 107.561 111.5351 110.3662 110.8322 108.6266 108.6727 106.6537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 2 2 2 15 15 15 34 34 34 2 2 2 14 14 14 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 5 6 16 5 6 16 7 8 17 7 8 17 14 15 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 6 28 29 6 28 29 6 28 29 8 32 33 8 32 33 8 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 179.9963 78.8541 -40.8485 78.9401 -162.0261 60.0036 179.7923 -61.1739 160.5976 -79.3824 40.3558 60.0033 -179.9767 -60.2385 60.0026 -177.3492 -61.4744 133.0041 10.6544 -109.2921 8.9491 -113.4006 126.6528 -105.9296 131.7207 11.7742 -155.8166 83.4378 -37.8901 -31.3 -152.0456 86.6264 84.4964 -36.2492 -157.5771 157.1208 39.139 -82.7649 32.3706 -85.6112 152.485 -81.9097 160.1085 38.2046 -135.1189 106.9862 -14.6932 -10.5306 -128.4255 109.895 104.1177 -13.7772 -135.4566 16.843 -100.9889 139.2376 143.4376 25.6058 -94.1677 -100.5972 141.5709 21.7974 41.7841 -75.9634 162.8891 162.7691 45.0215 -76.126 -77.9076 164.3449 43.1974 -41.9263 -163.0671 75.8194 77.6364 -43.5044 -164.6178 -162.981 75.8783 -45.2352 -15.3487 -137.75 102.6031 103.219 -19.1824 -138.8292 -139.2744 98.3243 -21.3226 -36.2741 81.4979 -157.4288 81.3938 -160.8342 -39.7609 -158.6404 -40.8684 80.2049 35.4419 157.8479 -82.3675 156.6441 -80.9499 38.8346 -82.3438 40.0622 159.8467 168.807 -72.306 48.8458 47.763 166.65 -72.1983 -68.5218 50.3652 171.517 179.0994 58.2518 -59.6744 -59.8594 179.293 61.3668 59.1356 -61.7121 -179.6382 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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= 10440 NPrTT= 50475 LenC2= 9792 LenP2D= 31138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.33D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00246 0.00310 0.00406 0.00527 0.00549 0.00638 0.00644 0.00731 0.01127 0.02131 0.02156 0.02168 0.02212 0.04120 0.04237 0.04273 0.04321 0.04404 0.04469 0.04506 0.04690 0.04750 0.04945 0.05094 0.05140 0.05184 0.05237 0.05547 0.05605 0.05633 0.05675 0.05708 0.05726 0.05742 0.05795 0.05877 0.05951 0.06205 0.06271 0.06824 0.06899 0.06969 0.07029 0.07216 0.07241 0.07310 0.07382 0.07726 0.08364 0.08774 0.08835 0.09548 0.09573 0.11219 0.11249 0.13669 0.13748 0.14056 0.15837 0.15861 0.15981 0.16018 0.16028 0.16313 0.17297 0.18728 0.19057 0.19621 0.19913 0.20213 0.20645 0.20681 0.22592 0.23715 0.27032 0.27200 0.27465 0.27579 0.28905 0.29074 0.29648 0.29840 0.29947 0.30256 0.30499 0.31717 0.33829 0.33969 0.33991 0.33993 0.34041 0.34051 0.34071 0.34081 0.34085 0.34100 0.34109 0.34173 0.34188 0.34207 0.34218 0.34250 0.34284 0.34332 0.34341 0.34353 0.34361 0.34393 0.34399 0.34635 0.35622 0.37428 0.43856 RFO step: Lambda=-4.47347841D-09. 1 2 0.00071748 0.00000036 0.00000023 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.42240 3.61926 3.61218 2.80973 2.95126 2.93194 2.09812 2.93874 2.95895 2.08987 2.96343 2.08621 2.08814 2.92502 2.08808 2.09304 2.92774 2.09750 2.08813 2.95774 2.08626 2.09219 2.94224 2.08981 2.08804 2.09335 2.08841 2.93341 2.08840 2.09303 2.08756 2.09100 2.90841 2.89997 2.10122 2.09071 2.08906 2.08887 2.08967 2.08522 2.08754 1.69762 1.69048 1.74188 2.04365 2.02822 1.96934 1.82497 1.82731 1.91962 1.89244 1.96611 1.95869 1.87249 1.83723 1.91585 1.91355 1.84716 1.91714 1.93888 1.92637 1.95139 1.88325 1.79564 1.96857 1.91658 1.98010 1.91618 1.88551 1.80309 1.93078 1.96620 1.90977 1.97417 1.87953 1.85427 1.92222 1.94383 1.95183 1.92949 1.86360 1.84808 1.91789 1.95925 1.91659 1.95249 1.86997 1.81079 1.91227 1.97206 1.92588 1.96669 1.87608 1.80562 1.97169 1.91261 1.96982 1.92451 1.87919 1.83704 1.96052 1.92139 1.96200 1.91231 1.87090 1.93892 1.83239 1.90197 1.97051 1.90486 1.91335 1.93149 1.93217 1.92316 1.88836 1.89320 1.89437 1.93133 1.92769 1.91977 1.89943 1.89541 1.88934 -2.37244 2.15062 -0.73043 1.38032 -2.84981 0.98504 3.09579 -1.13433 2.91988 -1.29335 0.80958 1.19845 -3.01478 -0.91185 1.29733 -2.85049 -0.80198 2.54208 0.46257 -1.61967 0.35711 -1.72240 2.47854 -1.67280 2.53087 0.44863 -2.88360 1.25963 -0.84431 -0.66198 -2.80193 1.37731 1.38664 -0.75331 -2.85725 2.71641 0.67421 -1.43050 0.57670 -1.46550 2.71297 -1.48145 2.75953 0.65482 -2.36211 1.80418 -0.26001 -0.21763 -2.33453 1.88447 1.84208 -0.27482 -2.33901 0.08163 -1.98721 2.21687 2.15504 0.08620 -1.99290 -2.03172 2.18262 0.10352 0.71141 -1.34509 2.84683 2.84360 0.78710 -1.30417 -1.32816 2.89852 0.80726 -0.71746 -2.85310 1.33488 1.33950 -0.79614 -2.89135 -2.84840 1.29915 -0.79607 -0.22397 -2.36434 1.83540 1.87384 -0.26654 -2.34998 -2.33532 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0.00026 -0.00043 -0.00047 -0.00045 -0.00047 -0.00052 -0.00049 -0.00049 -0.00054 -0.00052 -0.00008 -0.00011 -0.00007 -0.00008 -0.00010 -0.00007 -0.00007 -0.00009 -0.00006 0.00006 0.00010 0.00010 0.00010 0.00014 0.00014 0.00006 0.00010 0.00010 -0.00017 -0.00019 -0.00018 -0.00018 -0.00020 -0.00020 -0.00022 -0.00023 -0.00023 0.00032 0.00032 0.00032 0.00033 0.00034 0.00034 0.00034 0.00035 0.00035 0.00006 0.00006 0.00008 0.00002 0.00001 0.00004 0.00002 0.00002 0.00004 -0.00033 -0.00032 -0.00035 -0.00037 -0.00035 -0.00038 -0.00038 -0.00037 -0.00039 -0.00065 -0.00059 -0.00063 -0.00073 -0.00066 -0.00070 -0.00068 -0.00061 -0.00065 3.42235 3.61926 3.61223 2.80981 2.95123 2.93193 2.09812 2.93869 2.95895 2.08987 2.96345 2.08622 2.08814 2.92503 2.08808 2.09304 2.92776 2.09750 2.08814 2.95773 2.08627 2.09220 2.94227 2.08981 2.08804 2.09335 2.08841 2.93343 2.08840 2.09303 2.08756 2.09101 2.90838 2.89994 2.10123 2.09072 2.08906 2.08886 2.08968 2.08523 2.08754 1.69761 1.69043 1.74186 2.04354 2.02822 1.96932 1.82497 1.82728 1.91964 1.89245 1.96615 1.95868 1.87239 1.83728 1.91586 1.91355 1.84714 1.91712 1.93894 1.92635 1.95141 1.88323 1.79562 1.96858 1.91657 1.98010 1.91618 1.88552 1.80311 1.93081 1.96619 1.90976 1.97416 1.87951 1.85427 1.92223 1.94388 1.95180 1.92948 1.86358 1.84810 1.91788 1.95923 1.91662 1.95248 1.86997 1.81083 1.91225 1.97204 1.92589 1.96669 1.87607 1.80563 1.97166 1.91264 1.96980 1.92453 1.87919 1.83702 1.96050 1.92138 1.96203 1.91231 1.87091 1.93880 1.83245 1.90198 1.97057 1.90489 1.91332 1.93154 1.93215 1.92314 1.88835 1.89319 1.89438 1.93130 1.92763 1.91988 1.89942 1.89539 1.88935 -2.37262 2.15047 -0.73036 1.38035 -2.84977 0.98506 3.09577 -1.13435 2.91972 -1.29342 0.80945 1.19831 -3.01483 -0.91196 1.29845 -2.84933 -0.80082 2.54243 0.46296 -1.61929 0.35750 -1.72198 2.47896 -1.67242 2.53129 0.44905 -2.88377 1.25947 -0.84449 -0.66217 -2.80211 1.37710 1.38647 -0.75348 -2.85744 2.71630 0.67409 -1.43061 0.57653 -1.46568 2.71281 -1.48166 2.75932 0.65462 -2.36199 1.80433 -0.25988 -0.21743 -2.33430 1.88468 1.84232 -0.27455 -2.33876 0.08120 -1.98769 2.21642 2.15457 0.08568 -1.99340 -2.03221 2.18208 0.10301 0.71133 -1.34520 2.84676 2.84352 0.78700 -1.30424 -1.32823 2.89843 0.80720 -0.71739 -2.85300 1.33497 1.33960 -0.79600 -2.89122 -2.84834 1.29925 -0.79597 -0.22414 -2.36453 1.83522 1.87366 -0.26673 -2.35017 -2.33553 1.80726 -0.27618 -0.48966 1.55738 -2.62863 1.58006 -2.65608 -0.55891 -2.62918 -0.58214 1.51504 0.58187 2.72129 -1.48359 2.71872 -1.42506 0.65326 -1.46216 0.67725 2.75556 3.13452 -1.05501 1.04069 1.08135 -3.10818 -1.01248 -1.05112 1.04252 3.13822 3.12881 1.02441 -1.06007 -1.03970 3.13909 1.05460 1.08804 -1.01636 -3.10084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.004691 0.000718 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.754811e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 2 3 4 13 5 6 16 7 8 17 9 18 19 10 20 21 11 22 23 12 24 25 10 26 27 28 29 12 30 31 32 33 14 15 34 35 36 37 38 39 40 1.8111 1.9152 1.9115 1.4868 1.5617 1.5515 1.1103 1.5551 1.5658 1.1059 1.5682 1.104 1.105 1.5479 1.105 1.1076 1.5493 1.1099 1.105 1.5652 1.104 1.1071 1.557 1.1059 1.1049 1.1078 1.1051 1.5523 1.1051 1.1076 1.1047 1.1065 1.5391 1.5346 1.1119 1.1064 1.1055 1.1054 1.1058 1.1035 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 2 2 3 1 1 1 1 5 5 6 1 1 1 7 7 8 3 3 3 9 9 18 3 3 3 10 10 20 4 4 4 11 11 22 4 4 4 12 12 24 5 5 5 10 10 26 6 6 6 9 9 28 7 7 7 12 12 30 8 8 8 11 11 32 2 2 2 14 14 15 13 13 13 35 35 36 13 13 13 38 38 39 1 1 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 4 4 13 5 6 16 6 16 16 7 8 17 8 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 10 26 27 26 27 27 9 28 29 28 29 29 12 30 31 30 31 31 11 32 33 32 33 33 14 15 34 15 34 34 35 36 37 36 37 37 38 39 40 39 40 40 97.2667 96.8573 99.8021 117.0927 116.2082 112.8347 104.5628 104.6971 109.986 108.4288 112.6497 112.2245 107.2859 105.2656 109.7702 109.6381 105.8343 109.8439 111.0897 110.373 111.8066 107.902 102.8827 112.7905 109.8118 113.4516 109.7888 108.0318 103.3094 110.6257 112.6549 109.4217 113.1116 107.6892 106.2419 110.1352 111.3733 111.8315 110.5514 106.7762 105.8872 109.8871 112.2569 109.8127 111.8697 107.1413 103.7508 109.565 112.9907 110.3448 112.6832 107.4912 103.4545 112.9697 109.5845 112.8622 110.2662 107.6696 105.2545 112.3292 110.0875 112.4144 109.5675 107.1946 111.0919 104.9882 108.9748 112.9019 109.1406 109.6267 110.6662 110.7054 110.1892 108.1951 108.4723 108.5395 110.6573 110.4483 109.9946 108.8292 108.5989 108.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 3 4 2 2 2 4 4 4 2 2 2 3 3 3 1 1 1 1 1 1 6 6 6 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 8 8 8 17 17 17 1 1 1 7 7 7 17 17 17 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 7 7 7 30 30 30 31 31 31 2 2 2 15 15 15 34 34 34 2 2 2 14 14 14 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 2 2 3 3 3 3 3 3 4 4 4 4 4 4 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 13 13 5 6 16 5 6 16 7 8 17 7 8 17 14 15 34 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 10 26 27 10 26 27 10 26 27 9 28 29 9 28 29 9 28 29 12 30 31 12 30 31 12 30 31 11 32 33 11 32 33 11 32 33 6 28 29 6 28 29 6 28 29 8 32 33 8 32 33 8 32 33 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -135.9308 123.2217 -41.8507 79.0863 -163.2822 56.4389 177.3759 -64.9926 167.2968 -74.1034 46.3857 68.6662 -172.734 -52.2449 74.3313 -163.3213 -45.9499 145.6505 26.503 -92.8005 20.461 -98.6864 142.01 -95.8444 145.0081 25.7046 -165.2181 72.1717 -48.3756 -37.9287 -160.5388 78.9139 79.4489 -43.1613 -163.7086 155.6388 38.6293 -81.9617 33.0423 -83.9672 155.4418 -84.881 158.1095 37.5185 -135.3389 103.3717 -14.8976 -12.4692 -133.7586 107.9721 105.5432 -15.7462 -134.0155 4.6772 -113.8589 127.0175 123.4748 4.9387 -114.1848 -116.4089 125.055 5.9314 40.7609 -77.0679 163.1114 162.926 45.0973 -74.7234 -76.098 166.0732 46.2525 -41.1073 -163.4705 76.4828 76.7475 -45.6156 -165.6624 -163.2013 74.4356 -45.6112 -12.8324 -135.4669 105.1607 107.3631 -15.2714 -134.6438 -133.8039 103.5616 -15.8108 -28.0735 89.2127 -150.6277 90.512 -152.2018 -32.0422 -150.6605 -33.3743 86.7853 33.3353 155.915 -85.008 155.77 -81.6502 37.4268 -83.7771 38.8027 157.8797 179.6141 -60.4295 59.6468 61.9779 -178.0656 -57.9894 -60.2031 59.7534 179.8296 179.305 58.7281 -60.7016 -59.5288 179.8943 60.4646 62.3789 -58.198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 203.11226099999993 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.622181 0.000000 1.839078 2.631884 0.000000 1.838755 2.637674 2.806163 0.000000 2.829702 2.906155 1.535853 3.212545 0.000000 2.812368 3.299024 1.528828 4.227237 2.435342 0.000000 2.819453 4.009493 3.203928 1.528473 3.733322 4.645232 0.000000 2.829194 3.326716 4.239480 1.535498 4.660715 5.549888 2.433180 0.000000 3.957587 3.796716 2.451452 4.693169 1.529186 2.376195 5.193428 6.113323 0.000000 4.045430 4.271126 2.391747 5.139830 2.419217 1.519901 5.447183 6.580365 1.519287 0.000000 4.053524 5.021175 4.668759 2.389389 4.993672 6.138079 1.519940 2.422332 6.500199 6.903138 0.000000 3.974102 4.765806 5.133136 2.451614 5.590504 6.520294 2.377652 1.529743 7.101315 7.500224 1.519708 0.000000 2.586747 1.420488 3.996201 3.238805 4.271853 4.616172 4.727231 3.259783 5.155085 5.650681 5.433198 4.784173 0.000000 3.009683 2.398653 4.570248 4.062522 5.238996 4.889084 5.379460 3.926955 5.998992 6.149283 6.137152 5.327806 1.521005 0.000000 3.914226 2.398864 4.976901 4.460119 4.873426 5.433867 5.981201 4.478383 5.493277 6.208484 6.611958 5.992785 1.521173 2.520287 0.000000 2.422905 3.572069 1.096948 2.958924 2.155530 2.132104 2.793346 4.417852 3.071768 2.804085 4.297381 4.999960 4.857353 5.360706 5.948810 0.000000 2.430786 2.671847 2.958430 1.097526 2.798895 4.409266 2.137566 2.136776 4.293501 5.048138 2.782258 3.041142 3.346967 4.493341 4.258206 3.243281 0.000000 2.859566 2.424057 2.247810 3.022366 1.093977 3.188109 3.894358 4.277534 2.158181 3.300064 4.952001 5.358578 3.630511 4.820865 4.036271 3.006343 2.361076 0.000000 3.462533 3.775028 2.158480 3.340292 1.097648 3.216515 3.477696 4.817748 2.157725 3.002621 4.625360 5.487377 5.071271 6.096688 5.714823 2.255486 2.831760 1.751896 0.000000 3.252396 4.060189 2.191902 4.704638 3.374347 1.095093 4.893826 5.962718 3.352335 2.179637 6.406334 6.794096 5.275731 5.292622 6.236261 2.361106 5.083795 4.189253 3.988459 0.000000 2.872668 2.923711 2.192322 4.513291 2.925143 1.097605 5.222356 5.665711 2.752502 2.152448 6.654833 6.816724 4.095159 4.238528 4.768999 3.042023 4.683934 3.367077 3.900318 1.769942 0.000000 2.889355 4.354040 3.330147 2.190404 4.239379 4.571051 1.097370 2.912260 5.579374 5.537164 2.154305 2.753339 5.058817 5.413826 6.443254 2.760939 3.050645 4.564985 4.091948 4.574231 5.176469 0.000000 3.259209 4.362345 3.004330 2.196198 3.281526 4.440123 1.094769 3.376673 4.667393 4.963156 2.171595 3.349441 5.302529 6.073037 6.432422 2.411266 2.383477 3.624832 2.757039 4.734154 5.177027 1.772703 0.000000 3.453972 3.460931 4.792356 2.171378 4.912487 6.100154 3.235245 1.096536 6.331928 7.011668 3.023975 2.153317 3.160012 4.090743 4.073562 5.111136 2.252176 4.302413 5.079834 6.656439 6.121326 3.901735 4.018645 0.000000 2.833087 3.324262 4.526319 2.225977 5.181124 5.639851 3.143487 1.095359 6.534339 6.842415 3.278273 2.152498 2.975475 3.237398 4.314701 4.782299 2.991404 4.829667 5.508121 5.951363 5.612745 3.294556 4.152379 1.771433 0.000000 4.182635 3.602830 3.037947 5.060557 2.159218 2.787357 5.822624 6.343733 1.096704 2.153607 7.078873 7.496957 4.826772 5.682411 4.898525 3.880355 4.611231 2.308553 2.987207 3.832562 2.722863 6.239999 5.436362 6.437607 6.678285 0.000000 4.904666 4.755735 3.330687 5.384983 2.192009 3.343800 5.731470 6.827546 1.093985 2.183772 6.950207 7.706310 6.086432 7.027444 6.328201 3.729105 4.855039 2.753291 2.340468 4.213901 3.809915 6.198066 5.042432 6.988463 7.362441 1.770376 0.000000 4.554786 5.054351 2.758963 5.437956 2.840314 2.161786 5.439993 6.937628 2.160809 1.096333 6.885635 7.666163 6.461970 6.962341 7.130635 2.736728 5.381196 3.872124 3.046549 2.439259 3.053497 5.469634 4.805079 7.449046 7.275729 3.047272 2.423643 0.000000 4.861802 4.906036 3.369628 6.111689 3.376674 2.185216 6.501175 7.501066 2.183777 1.093643 7.964220 8.495254 6.206411 6.591937 6.611387 3.842024 6.017639 4.119294 4.018816 2.657878 2.425107 6.549781 6.051548 7.900402 7.682685 2.408862 2.688405 1.775841 0.000000 4.875523 5.996917 5.367524 3.368159 5.791194 6.779239 2.185384 3.376913 7.252415 7.528210 1.093674 2.184071 6.434914 7.020023 7.665923 4.811809 3.824706 5.880372 5.325688 6.911413 7.386857 2.429348 2.647636 4.035289 4.087529 7.921913 7.652710 7.378311 8.600013 0.000000 4.552437 5.259901 4.995382 2.755044 4.982714 6.517252 2.161843 2.851073 6.480521 7.097477 1.096488 2.160923 5.681601 6.605298 6.671319 4.700301 2.707081 4.818227 4.489179 6.926162 7.033301 3.055270 2.430156 3.084942 3.872326 7.037397 6.800394 7.085244 8.165575 1.775687 0.000000 4.911997 5.486685 6.091620 3.323061 6.391244 7.503901 3.342372 2.192424 7.911176 8.433049 2.183439 1.094110 5.322480 5.936014 6.371501 6.004364 3.679702 6.035069 6.247101 7.836946 7.756833 3.811768 4.205717 2.327651 2.774877 8.254018 8.464654 8.620706 9.427248 2.692783 2.418701 0.000000 4.226830 5.216740 5.478854 3.052479 6.186830 6.748854 2.798352 2.160367 7.654740 7.858996 2.154238 1.096789 5.188312 5.430843 6.518138 5.264136 3.868072 6.070214 6.140867 6.858356 7.041358 2.735550 3.838333 2.973107 2.286779 8.074525 8.327344 7.993050 8.828180 2.404997 3.045652 1.769211 0.000000 2.862576 2.085592 4.406738 2.875566 4.629996 5.294674 4.359727 2.474457 5.731198 6.319249 4.783991 3.972423 1.090228 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0.61426 0.84878 0.90273 0.92528 0.05319 0.16072 0.22366 1.17426 0.81420 0.72641 0.60105 0.86544 0.92542 0.88694 0.09036 0.24982 0.12888 1.17427 0.81421 0.72823 0.58912 0.90475 0.91284 0.86112 0.18909 0.18996 0.06618 1.17426 0.81418 0.72657 0.60411 0.86492 0.89709 0.91637 0.09215 0.15856 0.19878 1.17426 0.81419 0.72577 0.60248 0.90194 0.85327 0.92264 0.15656 0.06824 0.23991 1.17436 0.81413 0.74744 0.48677 0.88036 0.78457 0.91220 0.09904 0.01226 0.03436 1.17420 0.81430 0.72828 0.67452 0.93104 0.91664 0.88700 0.24997 0.20132 0.13587 1.17421 0.81426 0.72757 0.67563 0.92360 0.90087 0.90476 0.21770 0.17865 0.19079 0.51885 0.19412 0.51704 0.18181 0.51683 0.22415 0.52078 0.27599 0.51969 0.25306 0.51702 0.25919 0.51748 0.26639 0.52031 0.24420 0.52088 0.26371 0.52086 0.24566 0.51893 0.26220 0.52082 0.26027 0.51959 0.28207 0.52049 0.25281 0.52014 0.25231 0.51890 0.27723 0.52055 0.25742 0.51964 0.26579 0.53036 0.24826 0.51366 0.27823 0.51347 0.24670 0.51067 0.26059 0.51352 0.28260 0.51371 0.25954 0.51238 0.26621 0.9954 0.2397 -0.5573 1.1657 -100.7466 -97.1420 -103.4944 -1.9281 -1.2945 0.6566 -0.2856 3.3190 -3.0334 -1.9281 -1.2945 0.6566 -2.6857 0.4470 -19.9913 1.6489 0.1427 -2.9495 1.3042 5.9842 -3.1244 2.2333 -3080.9980 -2033.5120 -574.7570 20.0572 -10.4300 -16.9815 8.7504 -6.1174 10.5234 -850.0373 -597.1079 -440.9907 3.0662 -0.0181 3.2249 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 203.11226099999993 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.811053 0.000000 1.915228 2.797405 0.000000 1.911483 2.785738 2.927180 0.000000 2.957882 3.077715 1.561741 3.343676 0.000000 2.895106 3.441241 1.551518 4.365191 2.464903 0.000000 2.891644 4.214501 3.419941 1.555116 3.975997 4.878585 0.000000 2.893034 3.362230 4.370087 1.565807 4.780167 5.688207 2.480400 0.000000 4.189179 4.156343 2.496941 4.883541 1.568178 2.442474 5.419910 6.317091 0.000000 4.184713 4.523306 2.423617 5.305396 2.494006 1.547853 5.684217 6.754198 1.556965 0.000000 4.152344 5.200094 4.894213 2.434747 5.234799 6.384561 1.549292 2.477472 6.733559 7.157737 0.000000 4.075032 4.867510 5.347430 2.504480 5.789666 6.750759 2.434966 1.565169 7.342966 7.745943 1.552295 0.000000 2.818396 1.486845 4.053491 3.935167 4.479680 4.336218 5.365213 4.052896 5.357036 5.539114 6.229430 5.586682 0.000000 3.409126 2.495279 4.270710 4.990453 4.898580 3.992788 6.253845 5.328350 5.404091 5.227031 7.323817 6.797232 1.539063 0.000000 4.088073 2.397061 5.120865 4.790932 5.128930 5.438584 6.326711 4.726151 5.927073 6.401777 6.995226 6.275477 1.534599 2.561631 0.000000 2.443391 3.735414 1.110277 3.056275 2.203873 2.174637 3.002894 4.557052 3.049274 2.802846 4.531198 5.233934 4.983717 5.216342 6.114912 0.000000 2.476504 2.786085 2.970109 1.105910 2.830167 4.442797 2.192003 2.199709 4.393268 5.124320 2.881202 3.134268 4.105329 5.230448 4.679611 3.240588 0.000000 2.928933 2.426232 2.197348 3.236440 1.103976 3.038224 4.238697 4.447010 2.209826 3.268249 5.327818 5.638011 3.799183 4.417690 4.206791 3.050585 2.567340 0.000000 3.472428 3.802039 2.214042 3.271606 1.104997 3.360142 3.599495 4.737424 2.228814 3.231877 4.718119 5.506689 5.273649 5.864001 5.865499 2.383947 2.618492 1.785986 0.000000 3.235113 4.116015 2.226279 4.813260 3.444702 1.104963 5.123075 6.068406 3.435753 2.231170 6.659023 7.016407 4.829581 4.303023 6.096741 2.452185 5.104474 4.068044 4.213311 0.000000 2.981236 2.992752 2.190623 4.628080 2.856482 1.107590 5.432490 5.772526 2.805966 2.187106 6.866118 7.013858 3.618374 3.072088 4.643565 3.080791 4.672299 3.044851 3.907233 1.790354 0.000000 2.919274 4.531982 3.580753 2.206002 4.506187 4.846002 1.109948 2.931382 5.836227 5.807619 2.185385 2.801198 5.519720 6.224798 6.672402 3.032155 3.090594 4.865988 4.291938 4.848532 5.439319 0.000000 3.321128 4.606129 3.196956 2.227817 3.551976 4.653659 1.104991 3.442405 4.872549 5.185342 2.228290 3.427099 5.911235 6.694744 6.839463 2.577114 2.446344 4.036826 2.966395 4.951384 5.363498 1.788387 0.000000 3.489480 3.394776 4.862024 2.204701 4.971880 6.161040 3.320176 1.104003 6.490887 7.130104 3.145355 2.225702 4.008385 5.449027 4.314118 5.207794 2.334939 4.422197 4.928798 6.686789 6.120494 3.948566 4.134077 0.000000 2.813612 3.270494 4.591140 2.222856 5.242145 5.707773 3.150659 1.107141 6.699268 6.951242 3.323708 2.211820 3.589345 4.777396 4.414233 4.856396 3.019993 4.888688 5.395801 5.964897 5.670978 3.255367 4.168218 1.774872 0.000000 4.609974 4.137131 3.197208 5.399263 2.204995 2.942725 6.167841 6.701362 1.105880 2.194155 7.421093 7.872186 5.165456 5.146867 5.507818 3.961999 4.835170 2.330410 2.984095 3.988141 2.890460 6.623423 5.732574 6.731138 7.024872 0.000000 5.072841 5.123214 3.312851 5.495445 2.234431 3.385121 5.837820 6.968159 1.104946 2.219618 7.070701 7.855145 6.387693 6.501792 6.882369 3.595742 4.906084 2.933543 2.399510 4.267480 3.874809 6.327257 5.120323 7.121606 7.470780 1.778808 0.000000 4.642226 5.302307 2.792751 5.588377 2.988992 2.184344 5.663126 7.104077 2.202393 1.107755 7.141831 7.909347 6.395450 6.129878 7.344387 2.722713 5.467343 3.960602 3.415751 2.487181 3.090120 5.716319 5.021226 7.583706 7.361427 3.072666 2.427196 0.000000 5.029480 5.163963 3.416844 6.297401 3.437272 2.225629 6.754944 7.692277 2.229924 1.105137 8.233266 8.757512 5.988141 5.439258 6.771282 3.863168 6.108542 4.043466 4.231830 2.715121 2.489661 6.840480 6.286468 8.025770 7.813710 2.425638 2.776450 1.784475 0.000000 4.980995 6.196401 5.633148 3.427366 6.074676 7.073837 2.226645 3.442417 7.508664 7.821860 1.105131 2.227987 7.195744 8.215151 8.036392 5.096022 3.933007 6.289127 5.500016 7.225904 7.649427 2.482311 2.709629 4.165992 4.142717 8.278832 7.779744 7.674440 8.909177 0.000000 4.662753 5.446847 5.183229 2.798697 5.191667 6.727405 2.185732 2.920876 6.675946 7.320131 1.107585 2.197142 6.574299 7.757046 7.146246 4.885442 2.812730 5.218788 4.521434 7.148056 7.198078 3.089287 2.486107 3.241063 3.943857 7.323116 6.893307 7.321581 8.399580 1.786368 0.000000 5.016267 5.555065 6.283586 3.371097 6.555803 7.711360 3.401529 2.232466 8.123222 8.656622 2.222089 1.104690 6.195324 7.518086 6.667940 6.222747 3.767696 6.295289 6.213052 8.043733 7.920466 3.871237 4.288141 2.410815 2.872168 8.589964 8.592424 8.852709 9.664379 2.748030 2.454563 0.000000 4.351194 5.341210 5.755768 3.136311 6.440382 7.048986 2.880579 2.205395 7.953400 8.165453 2.187354 1.106512 5.891427 6.973107 6.732222 5.567581 3.979315 6.362212 6.240154 7.150861 7.321588 2.813218 3.932492 3.029284 2.351265 8.517898 8.520910 8.286099 9.156119 2.443521 3.081199 1.779721 0.000000 2.914398 2.126544 4.531071 3.843962 5.152834 4.959202 5.198859 3.605791 6.186607 6.289686 5.909586 5.054991 1.111918 2.174238 2.176615 5.305504 4.249005 4.550328 5.830832 5.288846 4.373009 5.239512 5.920727 3.658900 2.897249 6.121017 7.197718 7.044559 6.815894 6.815442 6.376168 5.640963 5.209568 0.000000 4.380828 3.455740 5.361916 5.893075 5.996789 5.024782 7.169755 6.021919 6.464903 6.249100 8.152681 7.474052 2.189664 1.106359 2.842399 6.279309 6.179063 5.471649 6.956982 5.235936 4.078336 7.088705 7.689510 6.091850 5.340714 6.138967 7.562511 7.157360 6.368274 9.029544 8.620393 8.134150 7.570000 2.521354 0.000000 3.037498 2.766594 3.876077 4.824050 4.821363 3.483880 5.887254 5.283226 5.323683 4.875698 7.063984 6.632305 2.189503 1.105484 3.517947 4.683844 5.235383 4.576363 5.767480 3.542826 2.716690 5.686768 6.314444 5.623368 4.686302 5.261744 6.419705 5.655687 5.131291 7.859289 7.615018 7.467377 6.686450 2.518568 1.791629 0.000000 3.833651 2.752500 4.216113 5.413035 4.605330 3.707414 6.674229 5.958993 4.828499 4.697278 7.825281 7.454054 2.182855 1.105380 2.803379 5.246653 5.466621 4.118407 5.650257 4.173508 2.645592 6.737531 6.956809 6.008556 5.564949 4.404880 5.914554 5.697722 4.752939 8.747579 8.154625 8.174401 7.736678 3.095354 1.794678 1.794724 0.000000 4.954335 3.382014 6.083262 5.732326 6.186104 6.267617 7.250914 5.497347 6.909504 7.281934 7.867454 7.009169 2.185200 2.821622 1.105803 7.071881 5.711387 5.287500 6.954578 6.832721 5.391526 7.515859 7.831554 5.082202 5.030790 6.435625 7.889887 8.248179 7.560131 8.882321 8.071712 7.350942 7.367282 2.538567 2.653661 3.839723 3.155125 0.000000 4.235367 2.627064 5.363984 4.476078 5.236749 5.958065 6.026688 4.197484 6.223593 6.875858 6.479098 5.690520 2.180777 3.515138 1.103453 6.279811 4.274098 4.251449 5.794645 6.664114 5.304864 6.497194 6.585956 3.577174 4.028033 5.877180 7.089307 7.753498 7.367372 7.543197 6.530190 5.936065 6.247337 2.507014 3.844974 4.351346 3.813518 1.796676 0.000000 4.432340 2.637570 5.059852 5.194308 4.820816 5.233639 6.710477 5.390240 5.389115 5.973607 7.480056 6.944575 2.175918 2.818334 1.104679 6.124598 4.897357 3.853678 5.616072 6.014022 4.381212 7.129678 7.063226 4.956279 5.229492 4.804923 6.308090 6.982526 6.237993 8.543940 7.530466 7.358249 7.490767 3.093863 3.213333 3.817223 2.607992 1.795084 1.789260 0.000000 0.5696486 0.3866949 0.2649068 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= 201 201 202 203 203 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 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= 10440 NPrTT= 50475 LenC2= 9685 LenP2D= 30422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.64D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 201 201 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -925.432161769917 -925.539942978671 -0.107781208754 -925.909247810208 -0.369304831537 -925.911251744307 -0.002003934098 -925.922565631261 -0.011313886954 -925.922963544317 -0.000397913057 -925.922986661156 -0.000023116839 -925.922987868440 -0.000001207284 -925.923267574235 -0.000279705795 -925.923268288223 -0.000000713987 -925.923268282109 0.000000006114 -925.923268340672 -0.000000058564 -925.923268342739 -0.000000002067 -925.923268342906 -0.000000000166 -925.923268342892 0.000000000014 -925.923268342893 -0.000000000001 -925.923268343 16 9.232345495601e+02 -4.670745055076e+03 1.571893820247e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.91628087e-01 9.42926255e-02 -2.19274844e-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 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 1 1 0.024000252 0.058147219 0.077282204 -0.038246058 -0.044461160 -0.058593401 -0.005928868 -0.000161062 -0.004661125 0.005384375 0.007762861 -0.009308167 0.001339538 0.013849989 -0.016585798 -0.004097379 -0.001114879 0.012573390 -0.005169215 0.009234546 -0.001770386 0.010331398 -0.008258963 -0.004548699 -0.007672460 -0.002269689 -0.010364500 -0.010962072 0.000310095 0.002714365 0.006182495 0.009562020 0.000361374 0.014035463 0.000312366 0.003373069 0.004709954 -0.034222628 -0.000422150 0.008667990 -0.012249701 0.009528288 -0.010264827 0.002106055 -0.003897278 0.006043025 0.002885069 0.003285554 -0.005786411 -0.000634859 -0.005424183 0.005622117 -0.006716454 0.002597534 0.002919395 0.005507722 -0.003289855 0.001256970 0.000217138 0.007113867 0.001015506 -0.006459466 -0.000554268 -0.000633785 -0.000028427 0.007763922 -0.006366344 0.003479048 -0.000723201 -0.000347296 -0.005929605 -0.003646062 -0.003178555 -0.005226910 0.004549873 -0.002818682 -0.005588553 -0.001777666 -0.003628281 0.002923203 -0.005964032 -0.000980788 0.007173271 0.001870635 -0.007607708 -0.000566839 0.002063648 0.003749596 0.006920051 0.000876642 -0.000498567 0.002013969 -0.006735610 0.006845747 -0.001303190 -0.002222824 0.003459358 0.001405255 0.005634341 0.010652719 0.007636267 -0.000737077 0.002402633 -0.007127275 -0.001036582 0.001483164 0.005408251 0.003341799 -0.005904444 -0.000281087 -0.000155345 0.004709880 -0.004205730 0.000658436 0.000938016 0.002810747 -0.005948560 -0.005657852 -0.002858664 0.002777829 0.077282204 0.013447449 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -925.963120283937 -925.963130083139 -0.000009799202 -925.963130081558 0.000000001581 -925.963130098015 -0.000000016456 -925.963130099728 -0.000000001713 -925.963130100101 -0.000000000373 -925.963130100102 -0.000000000001 -925.963130100128 -0.000000000026 -925.963130100 8 9.216726311360e+02 -4.578812319775e+03 1.527037069289e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953194. IVT= 150918 IEndB= 150918 NGot= 939524096 MDV= 703135463 LenX= 703135463 LenY= 703091758 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.350160 -18.743920 -9.942651 -9.895169 -9.893545 -9.891498 -9.887758 -9.885966 -9.885835 -9.883919 -9.882992 -9.881350 -9.879123 -9.877599 -9.876615 -6.325338 -4.545032 -4.540827 -4.535629 -0.887965 -0.751773 -0.744494 -0.690451 -0.648700 -0.632768 -0.627990 -0.623468 -0.612848 -0.544960 -0.508564 -0.504145 -0.498180 -0.491240 -0.468390 -0.426113 -0.422521 -0.415468 -0.409732 -0.389623 -0.381992 -0.369663 -0.362737 -0.359260 -0.356224 -0.335812 -0.333022 -0.315470 -0.311352 -0.302913 -0.299110 -0.292316 -0.290868 -0.288874 -0.286319 -0.284820 -0.279044 -0.277226 -0.270298 -0.267120 -0.255375 -0.247047 -0.200526 -0.187556 -0.010114 0.029267 0.066167 0.081018 0.090406 0.100005 0.104405 0.105904 0.109763 0.112498 0.115763 0.120995 0.128482 0.136407 0.137167 0.143135 0.150120 0.155219 0.158538 0.163390 0.170969 0.173983 0.175495 0.180348 0.182638 0.187081 0.192464 0.193914 0.204441 0.206245 0.211552 0.220719 0.222893 0.228502 0.231893 0.234333 0.240328 0.250146 0.260120 0.264128 0.269950 0.274379 0.282675 0.289919 0.295965 0.299539 0.301073 0.305683 0.312228 0.321992 0.330968 0.334095 0.349377 0.357963 0.363815 0.376770 0.387977 0.390479 0.398173 0.400176 0.402460 0.418563 0.423242 0.434011 0.435767 0.442729 0.443665 0.463893 0.465455 0.470451 0.478541 0.497297 0.504969 0.510356 0.528744 0.544310 0.549111 0.574187 0.598236 0.627845 0.647608 0.679697 0.702418 0.770106 0.806550 0.855130 0.875951 0.897070 0.912115 0.921148 0.938696 0.954400 0.961602 0.968227 0.983564 0.988152 1.004207 1.020213 1.029555 1.038869 1.048856 1.070386 1.077219 1.083005 1.094110 1.100637 1.111667 1.119992 1.135178 1.146101 1.156739 1.164175 1.181862 1.187159 1.210855 1.230057 1.243660 1.265286 1.271734 1.284266 1.346774 1.394109 1.444077 1.483873 1.484985 1.644537 4.718477 4.849592 4.889746 6.507136 22.479519 22.489674 22.506715 22.615534 22.616973 22.626871 22.633762 22.639695 22.642358 22.678779 22.692424 22.697832 22.702395 41.519110 166.907414 106.130875 29.119299 15.961987 15.957795 15.957495 15.958038 15.958260 15.959065 15.957791 15.957613 15.958335 15.958653 15.958205 15.956419 15.956387 15.600649 14.662495 14.667241 14.675861 2.502186 1.308836 1.307125 1.538512 1.484161 1.399543 1.397852 1.442252 1.359517 1.695639 1.323079 1.364620 1.332112 1.349756 1.352550 0.901986 1.036458 1.066421 1.043219 1.081245 1.202752 1.111903 0.972511 1.058854 0.985518 1.237908 1.052476 1.418473 1.364889 1.221503 1.231728 1.288574 1.324642 1.270084 1.279504 1.254849 1.192618 1.232340 1.196097 1.179413 1.555701 1.663705 2.105612 1.835126 2.043423 1.397114 1.825626 1.118153 0.946902 1.214811 1.111894 1.164191 1.133653 1.161231 1.262886 1.217724 1.135347 1.293261 1.129229 1.122456 1.320797 1.260479 1.290380 1.204096 1.180028 1.145239 1.196959 1.121112 1.280403 1.335513 1.011991 1.151250 1.339803 1.167132 1.265144 1.279205 1.371293 1.318149 1.333929 1.393268 1.376748 1.295205 1.282200 1.257189 1.428494 1.400312 1.341785 1.243231 1.384435 1.351706 1.398892 1.358624 1.463093 1.396687 1.132759 1.406821 1.610680 1.561713 1.761182 1.247927 2.333183 1.610290 1.760617 1.682985 1.566429 1.701583 1.759252 2.594642 2.193998 1.984873 2.487342 2.311020 2.536234 2.586608 2.405655 1.955697 2.400349 2.187611 2.197136 2.050964 1.929621 2.047648 2.041958 2.166056 1.878907 2.148594 2.173380 2.180946 2.426426 2.767241 2.897128 2.901925 3.078232 2.944041 2.907816 3.005882 3.090003 3.077125 3.078623 2.951100 2.923704 2.955433 2.938902 2.882446 2.977087 2.806259 2.619062 2.577689 2.608149 2.614668 2.632178 2.597145 2.912842 2.754277 2.788521 2.708547 2.658338 2.639686 2.699860 2.763902 2.803867 2.742632 2.769299 2.896532 2.842322 2.881836 2.917800 2.847166 2.897884 4.989752 11.481205 11.477081 11.475632 25.557075 57.414923 57.419037 57.417875 57.411153 57.410475 57.407237 57.404098 57.378377 57.399270 57.370449 57.373568 57.373210 57.375509 105.849019 431.613066 9.216726311360D+02 PT5131.600S 2017-06-28T09:33:19.000+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 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 H H 0.823165 -0.564370 -0.550074 -0.526585 -0.395912 -0.430752 -0.432322 -0.440552 -0.462778 -0.429760 -0.446999 -0.459271 0.054490 -0.713156 -0.708033 0.287027 0.301155 0.259014 0.203232 0.227246 0.223788 0.216135 0.235488 0.215411 0.233477 0.218861 0.218915 0.198337 0.226702 0.227551 0.203869 0.222026 0.214572 0.221386 0.208111 0.239830 0.228744 0.203884 0.226748 0.221402 0.00000 -9.89150 -9.88776 -9.88597 -9.88584 -9.88392 -9.88299 -9.88135 -9.87912 -9.87760 -9.87662 -6.32534 -4.54503 -4.54083 -4.53563 -0.88796 -0.75177 -0.74449 -0.69045 -0.64870 -0.63277 -0.62799 -0.62347 -0.61285 -0.54496 -0.50856 -0.50414 -0.49818 -0.49124 -0.46839 -0.42611 -0.42252 -0.41547 -0.40973 -0.38962 -0.38199 -0.36966 -0.36274 -0.35926 -0.35622 -0.33581 -0.33302 -0.31547 -0.31135 -0.30291 -0.29911 -0.29232 -0.29087 -0.28887 -0.28632 -0.28482 -0.27904 -0.27723 -0.27030 -0.26712 -0.25537 -0.24705 -0.20053 -0.18756 -0.01011 0.02927 0.06617 0.08102 0.09041 0.10000 0.10440 0.10590 0.10976 0.11250 0.11576 0.12099 0.12848 0.13641 0.13717 0.14314 0.15012 0.15522 0.15854 0.16339 0.17097 0.17398 0.17549 0.18035 0.18264 0.18708 0.19246 0.19391 0.20444 0.20625 0.21155 0.22072 0.22289 0.22850 0.23189 0.23433 0.24033 0.25015 0.26012 0.26413 0.26995 0.27438 0.28267 0.28992 0.29597 0.29954 0.30107 0.30568 0.31223 0.32199 0.33097 0.33409 0.34938 0.35796 0.36381 0.37677 0.38798 0.39048 0.39817 0.40018 0.40246 0.41856 0.42324 0.43401 0.43577 0.44273 0.44366 0.46389 0.46545 0.47045 0.47854 0.49730 0.50497 0.51036 0.52874 0.54431 0.54911 0.57419 0.59824 0.62784 0.64761 0.67970 0.70242 0.77011 0.80655 0.85513 0.87595 0.89707 0.91211 0.92115 0.93870 0.95440 0.96160 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0.000003735 0.000005160 0.000000892 0.000003588 -0.000008642 -0.000003996 203.11226099999993 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000099404 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H25OP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 203.11226099999993 0 1 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30846.inp" -scrdir="/scratch/" chk=000099404-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 000099404 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 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 1 1 30.9737634 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 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 1.0078250 1.0078250 1 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 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| 0.000229 0.000065 0.096020 0.027339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.654942e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1204.1394531388 208 472 208 63 63 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 0 203.11226099999993 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.811053 0.000000 1.915228 2.797405 0.000000 1.911483 2.785738 2.927180 0.000000 2.957883 3.077715 1.561741 3.343676 0.000000 2.895106 3.441241 1.551518 4.365191 2.464903 0.000000 2.891644 4.214501 3.419941 1.555116 3.975997 4.878586 0.000000 2.893035 3.362231 4.370088 1.565807 4.780168 5.688208 2.480401 0.000000 4.189179 4.156343 2.496941 4.883542 1.568178 2.442475 5.419910 6.317092 0.000000 4.184713 4.523306 2.423618 5.305397 2.494007 1.547853 5.684218 6.754199 1.556965 0.000000 4.152344 5.200094 4.894212 2.434746 5.234799 6.384561 1.549291 2.477472 6.733559 7.157737 0.000000 4.075032 4.867511 5.347430 2.504480 5.789667 6.750760 2.434967 1.565169 7.342966 7.745943 1.552296 0.000000 2.818395 1.486846 4.053492 3.935168 4.479681 4.336218 5.365214 4.052897 5.357036 5.539114 6.229430 5.586682 0.000000 3.409125 2.495279 4.270710 4.990453 4.898580 3.992788 6.253845 5.328350 5.404091 5.227031 7.323816 6.797231 1.539062 0.000000 4.088072 2.397060 5.120865 4.790932 5.128930 5.438584 6.326711 4.726151 5.927073 6.401777 6.995225 6.275477 1.534599 2.561631 0.000000 2.443391 3.735414 1.110276 3.056275 2.203873 2.174637 3.002895 4.557052 3.049274 2.802846 4.531198 5.233935 4.983716 5.216342 6.114912 0.000000 2.476504 2.786085 2.970109 1.105911 2.830168 4.442797 2.192004 2.199710 4.393268 5.124321 2.881202 3.134268 4.105328 5.230447 4.679611 3.240588 0.000000 2.928933 2.426232 2.197347 3.236440 1.103976 3.038224 4.238697 4.447010 2.209826 3.268249 5.327817 5.638011 3.799183 4.417690 4.206791 3.050584 2.567340 0.000000 3.472428 3.802039 2.214042 3.271606 1.104997 3.360142 3.599495 4.737425 2.228814 3.231878 4.718119 5.506690 5.273649 5.864001 5.865499 2.383947 2.618492 1.785986 0.000000 3.235112 4.116015 2.226279 4.813260 3.444702 1.104962 5.123075 6.068407 3.435753 2.231170 6.659023 7.016407 4.829581 4.303023 6.096740 2.452186 5.104475 4.068044 4.213311 0.000000 2.981235 2.992752 2.190624 4.628080 2.856483 1.107590 5.432490 5.772526 2.805966 2.187106 6.866118 7.013858 3.618374 3.072087 4.643564 3.080790 4.672299 3.044850 3.907233 1.790354 0.000000 2.919275 4.531983 3.580754 2.206002 4.506188 4.846003 1.109948 2.931382 5.836228 5.807619 2.185384 2.801198 5.519720 6.224798 6.672402 3.032156 3.090594 4.865988 4.291939 4.848533 5.439319 0.000000 3.321128 4.606129 3.196956 2.227816 3.551976 4.653659 1.104990 3.442405 4.872550 5.185343 2.228289 3.427099 5.911235 6.694743 6.839463 2.577114 2.446344 4.036826 2.966396 4.951385 5.363498 1.788387 0.000000 3.489480 3.394776 4.862023 2.204701 4.971880 6.161040 3.320176 1.104003 6.490887 7.130104 3.145355 2.225702 4.008384 5.449026 4.314117 5.207794 2.334938 4.422197 4.928798 6.686788 6.120493 3.948565 4.134077 0.000000 2.813612 3.270494 4.591141 2.222856 5.242146 5.707774 3.150659 1.107141 6.699268 6.951243 3.323708 2.211820 3.589346 4.777395 4.414233 4.856397 3.019993 4.888689 5.395801 5.964897 5.670978 3.255367 4.168218 1.774872 0.000000 4.609974 4.137131 3.197208 5.399264 2.204995 2.942725 6.167842 6.701363 1.105880 2.194155 7.421093 7.872187 5.165456 5.146866 5.507818 3.961999 4.835170 2.330410 2.984096 3.988140 2.890459 6.623423 5.732575 6.731138 7.024873 0.000000 5.072841 5.123214 3.312851 5.495445 2.234430 3.385121 5.837820 6.968160 1.104946 2.219619 7.070701 7.855146 6.387693 6.501792 6.882369 3.595742 4.906085 2.933543 2.399511 4.267480 3.874809 6.327258 5.120324 7.121606 7.470781 1.778808 0.000000 4.642226 5.302307 2.792751 5.588377 2.988992 2.184344 5.663126 7.104077 2.202393 1.107755 7.141831 7.909348 6.395450 6.129878 7.344387 2.722713 5.467344 3.960602 3.415751 2.487182 3.090120 5.716319 5.021226 7.583706 7.361428 3.072666 2.427196 0.000000 5.029479 5.163963 3.416844 6.297401 3.437271 2.225629 6.754944 7.692277 2.229923 1.105136 8.233265 8.757512 5.988141 5.439257 6.771282 3.863168 6.108542 4.043465 4.231830 2.715121 2.489661 6.840480 6.286468 8.025770 7.813710 2.425637 2.776450 1.784475 0.000000 4.980996 6.196401 5.633148 3.427366 6.074676 7.073837 2.226645 3.442417 7.508665 7.821860 1.105131 2.227987 7.195744 8.215150 8.036391 5.096023 3.933008 6.289126 5.500017 7.225905 7.649427 2.482311 2.709629 4.165992 4.142716 8.278832 7.779745 7.674440 8.909177 0.000000 4.662753 5.446847 5.183229 2.798697 5.191667 6.727405 2.185732 2.920876 6.675946 7.320132 1.107585 2.197142 6.574299 7.757045 7.146245 4.885442 2.812731 5.218788 4.521434 7.148056 7.198078 3.089287 2.486107 3.241063 3.943857 7.323117 6.893308 7.321582 8.399580 1.786368 0.000000 5.016267 5.555066 6.283586 3.371097 6.555804 7.711360 3.401529 2.232466 8.123223 8.656623 2.222090 1.104690 6.195324 7.518085 6.667940 6.222748 3.767696 6.295289 6.213052 8.043733 7.920466 3.871237 4.288141 2.410816 2.872168 8.589965 8.592425 8.852709 9.664379 2.748030 2.454563 0.000000 4.351194 5.341210 5.755768 3.136311 6.440382 7.048986 2.880579 2.205394 7.953401 8.165453 2.187354 1.106512 5.891427 6.973107 6.732221 5.567582 3.979316 6.362212 6.240155 7.150862 7.321588 2.813218 3.932492 3.029284 2.351264 8.517899 8.520911 8.286100 9.156119 2.443521 3.081199 1.779721 0.000000 2.914397 2.126543 4.531071 3.843962 5.152835 4.959202 5.198859 3.605791 6.186607 6.289686 5.909585 5.054990 1.111918 2.174238 2.176614 5.305503 4.249004 4.550328 5.830832 5.288846 4.373009 5.239512 5.920727 3.658899 2.897249 6.121017 7.197718 7.044559 6.815894 6.815442 6.376168 5.640962 5.209568 0.000000 4.380828 3.455741 5.361917 5.893075 5.996790 5.024782 7.169755 6.021920 6.464903 6.249100 8.152681 7.474052 2.189664 1.106359 2.842399 6.279309 6.179063 5.471649 6.956983 5.235936 4.078336 7.088705 7.689510 6.091850 5.340714 6.138967 7.562511 7.157361 6.368274 9.029544 8.620393 8.134150 7.570000 2.521354 0.000000 3.037497 2.766595 3.876078 4.824050 4.821364 3.483879 5.887255 5.283227 5.323683 4.875698 7.063984 6.632305 2.189503 1.105484 3.517947 4.683844 5.235383 4.576363 5.767481 3.542826 2.716690 5.686768 6.314444 5.623368 4.686302 5.261744 6.419705 5.655687 5.131290 7.859289 7.615018 7.467377 6.686450 2.518568 1.791629 0.000000 3.833651 2.752500 4.216113 5.413035 4.605331 3.707414 6.674229 5.958993 4.828499 4.697278 7.825281 7.454054 2.182854 1.105380 2.803378 5.246653 5.466621 4.118407 5.650257 4.173508 2.645592 6.737531 6.956810 6.008556 5.564949 4.404879 5.914554 5.697722 4.752939 8.747579 8.154625 8.174401 7.736678 3.095354 1.794678 1.794725 0.000000 4.954335 3.382014 6.083262 5.732327 6.186104 6.267617 7.250914 5.497347 6.909504 7.281934 7.867454 7.009169 2.185200 2.821622 1.105803 7.071881 5.711386 5.287500 6.954578 6.832720 5.391525 7.515859 7.831554 5.082201 5.030791 6.435624 7.889886 8.248178 7.560130 8.882320 8.071712 7.350942 7.367282 2.538567 2.653662 3.839724 3.155125 0.000000 4.235366 2.627064 5.363984 4.476078 5.236750 5.958065 6.026688 4.197484 6.223593 6.875858 6.479098 5.690520 2.180778 3.515138 1.103453 6.279810 4.274097 4.251449 5.794645 6.664113 5.304863 6.497194 6.585956 3.577174 4.028033 5.877180 7.089307 7.753498 7.367372 7.543196 6.530190 5.936065 6.247336 2.507014 3.844974 4.351346 3.813517 1.796675 0.000000 4.432340 2.637570 5.059853 5.194309 4.820816 5.233639 6.710477 5.390241 5.389115 5.973607 7.480056 6.944576 2.175919 2.818334 1.104680 6.124598 4.897357 3.853678 5.616072 6.014022 4.381212 7.129678 7.063227 4.956279 5.229493 4.804923 6.308090 6.982526 6.237993 8.543940 7.530466 7.358249 7.490767 3.093864 3.213333 3.817224 2.607992 1.795083 1.789260 0.000000 C13H25OP 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 0 203.11226099999993 AuxInfo=1/0/N:14,15,9,10,11,12,5,6,7,8,13,3,4,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)/rA:40POCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s3;s3;s4;s4;s5;s6s9;s7;s8s11;s2;s13;s13;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5696486 0.3866949 0.2649068 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= 10440 NPrTT= 50475 LenC2= 9685 LenP2D= 30422. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.64D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 201 201 201 202 202 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -925.491850656211 -925.535968361204 -0.044117704993 -925.902077846325 -0.366109485120 -925.903193424260 -0.001115577935 -925.961806080255 -0.058612655995 -925.963008302568 -0.001202222313 -925.963099124707 -0.000090822139 -925.963111620637 -0.000012495930 -925.963059194819 0.000052425818 -925.963059340566 -0.000000145748 -925.963059434386 -0.000000093819 -925.963059524001 -0.000000089615 -925.963059539949 -0.000000015948 -925.963059540359 -0.000000000410 -925.963059540384 -0.000000000025 -925.963059540382 0.000000000001 -925.963059540 16 9.216728725600e+02 -4.578812310363e+03 1.527036925123e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953546. IVT= 151270 IEndB= 151270 NGot= 939524096 MDV= 703135111 LenX= 703135111 LenY= 703091406 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= 21736 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240813837. 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= 21736 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= 9.14D-15 1.00D-09 XBig12= 1.77D+02 5.11D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.14D-15 1.00D-09 XBig12= 1.76D+01 5.74D-01. 120 vectors produced by pass 2 Test12= 9.14D-15 1.00D-09 XBig12= 2.75D-02 2.83D-02. 120 vectors produced by pass 3 Test12= 9.14D-15 1.00D-09 XBig12= 4.42D-06 2.05D-04. 53 vectors produced by pass 4 Test12= 9.14D-15 1.00D-09 XBig12= 2.65D-10 1.17D-06. 3 vectors produced by pass 5 Test12= 9.14D-15 1.00D-09 XBig12= 1.44D-14 2.85D-08. InvSVY: IOpt=1 It= 1 EMax= 2.97D-15 Solved reduced A of dimension 536 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.477 -0.368 174.003 2.039 0.892 134.514 273.754 -4.637 276.989 -0.635 5.241 240.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2803.600S 2017-06-28T09:45:15.000+02:00 -76.35018 -18.74389 -9.94264 -9.89517 -9.89354 -9.89149 -9.88775 -9.88596 -9.88583 -9.88392 -9.88300 -9.88136 -9.87913 -9.87759 -9.87662 -6.32535 -4.54505 -4.54084 -4.53564 -0.88795 -0.75176 -0.74449 -0.69045 -0.64870 -0.63277 -0.62799 -0.62347 -0.61284 -0.54496 -0.50856 -0.50414 -0.49818 -0.49124 -0.46839 -0.42610 -0.42252 -0.41547 -0.40972 -0.38963 -0.38199 -0.36966 -0.36274 -0.35926 -0.35623 -0.33581 -0.33302 -0.31547 -0.31135 -0.30291 -0.29911 -0.29232 -0.29087 -0.28887 -0.28632 -0.28483 -0.27905 -0.27723 -0.27030 -0.26712 -0.25538 -0.24705 -0.20052 -0.18757 -0.01012 0.02929 0.06617 0.08103 0.09042 0.10000 0.10440 0.10591 0.10976 0.11250 0.11576 0.12099 0.12848 0.13641 0.13717 0.14313 0.15012 0.15521 0.15854 0.16340 0.17097 0.17398 0.17549 0.18035 0.18265 0.18708 0.19247 0.19391 0.20444 0.20626 0.21155 0.22072 0.22289 0.22850 0.23189 0.23433 0.24033 0.25014 0.26013 0.26412 0.26994 0.27437 0.28268 0.28992 0.29598 0.29953 0.30108 0.30569 0.31222 0.32198 0.33097 0.33410 0.34937 0.35797 0.36383 0.37678 0.38798 0.39048 0.39817 0.40017 0.40245 0.41857 0.42325 0.43402 0.43577 0.44274 0.44367 0.46388 0.46545 0.47043 0.47853 0.49730 0.50498 0.51035 0.52873 0.54432 0.54916 0.57420 0.59824 0.62785 0.64761 0.67971 0.70242 0.77013 0.80657 0.85513 0.87596 0.89708 0.91212 0.92116 0.93870 0.95440 0.96160 0.96823 0.98358 0.98815 1.00421 1.02021 1.02955 1.03887 1.04887 1.07039 1.07722 1.08300 1.09411 1.10065 1.11166 1.11999 1.13518 1.14611 1.15673 1.16418 1.18187 1.18716 1.21085 1.23006 1.24365 1.26528 1.27173 1.28426 1.34677 1.39410 1.44409 1.48387 1.48498 1.64456 4.71844 4.84956 4.88970 6.50711 22.47952 22.48968 22.50671 22.61554 22.61698 22.62687 22.63376 22.63970 22.64236 22.67879 22.69242 22.69782 22.70240 41.51914 166.90740 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 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 H H 0.704389 -0.532039 -0.513446 -0.486392 -0.404421 -0.409977 -0.411854 -0.415383 -0.437256 -0.425508 -0.431032 -0.424503 0.050270 -0.676805 -0.679807 0.254987 0.295671 0.264526 0.203989 0.224215 0.221272 0.205095 0.227939 0.222946 0.215530 0.213689 0.209446 0.198341 0.215596 0.218601 0.202154 0.215177 0.209563 0.182991 0.203833 0.229285 0.213034 0.196952 0.228899 0.220031 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 P O C C C C C C C C C C C C C 0.704389 -0.532039 -0.258459 -0.190721 0.064094 0.035510 0.021180 0.023093 -0.014121 -0.011571 -0.010278 0.000237 0.233261 -0.030652 -0.033924 0.00000 1.62908959e-01 -6.36274973e-02 -6.13350447e-02 1.89476742e+02 -3.67792268e-01 1.74003140e+02 2.03924480e+00 8.92364899e-01 1.34513617e+02 -19.3023 -6.1354 0.0004 0.0006 0.0011 4.9721 13.8818 26.7355 33.8697 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 -16.8109 25.6593 32.8751 38.7319 52.4415 66.7206 83.8805 107.4791 131.9345 194.7317 203.8642 214.0261 217.7928 232.8628 256.0176 262.7590 318.4609 340.1299 400.3957 425.7192 439.6287 468.3268 516.3297 583.9929 588.6678 632.3402 714.5961 722.5489 787.5407 799.4680 821.5197 848.4922 851.2081 889.8983 892.4924 902.0242 908.1997 915.5334 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