Gaussian 09 GINC-KIMIK2020 CBGUSER 000240195 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.13849999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,6,5,8,4,3,2,9,1/E:(2,3)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s1s2;s4;s9;s8;s8;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10232.inp" -scrdir="/scratch/" chk=000240195.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240195 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 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 1 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 1.0078250 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 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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 37 4 5 9 15 5 6 8 16 7 10 17 18 19 7 20 21 22 23 12 13 24 11 25 26 27 28 14 29 30 31 32 33 34 35 36 38 39 40 1.4503 0.9779 1.549 1.5406 1.5476 1.1199 1.5424 1.5431 1.5542 1.1163 1.5435 1.5319 1.1219 1.1093 1.1064 1.5335 1.1066 1.1064 1.106 1.1071 1.5357 1.5355 1.1177 1.5363 1.1114 1.0959 1.0953 1.0953 1.5248 1.1078 1.1125 1.0956 1.0949 1.0955 1.0953 1.0954 1.0954 1.095 1.0986 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 9 5 5 5 6 6 8 2 2 2 7 7 10 2 2 2 3 3 18 3 3 3 7 7 20 4 4 4 6 6 22 3 3 3 12 12 13 1 1 1 2 2 11 4 4 4 26 26 27 9 9 9 14 14 29 8 8 8 31 31 32 8 8 8 34 34 35 11 11 11 38 38 39 1 2 2 2 2 2 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 37 5 9 15 9 15 15 6 8 16 8 16 16 7 10 17 10 17 17 3 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 12 13 24 13 24 24 2 11 25 11 25 25 26 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 110.7678 111.0341 112.5359 107.5898 110.1557 108.0331 107.2856 109.0234 111.1129 108.6194 111.1355 108.5711 108.3082 109.0667 113.1825 107.5538 111.4414 107.7947 107.5803 111.0589 109.3093 110.137 110.1343 109.8277 106.2591 111.6413 110.0542 109.8619 109.3349 109.769 106.0221 112.7912 109.6885 109.202 109.5457 109.5601 105.8143 111.3098 111.1918 108.3752 109.1849 108.3469 108.3399 109.1731 103.0623 106.9172 113.7979 111.1613 112.1544 111.6426 111.1927 111.5256 107.2487 107.6575 107.3461 112.095 110.5482 108.0478 110.1392 109.636 106.1761 111.1079 111.8288 111.6135 107.1817 107.2527 107.6135 111.7745 111.6153 111.1331 107.5383 107.2286 107.3116 112.0195 110.8925 111.1624 107.6609 107.6031 107.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 2 2 2 10 10 10 17 17 17 2 2 2 7 7 7 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 1 1 1 2 2 2 25 25 25 9 9 9 29 29 29 30 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 2 11 25 7 10 17 7 10 17 7 10 17 3 18 19 3 18 19 3 18 19 1 11 25 1 11 25 1 11 25 2 18 19 2 18 19 2 18 19 7 20 21 7 20 21 7 20 21 12 13 24 12 13 24 12 13 24 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 4 22 23 4 22 23 4 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 29 30 14 29 30 14 29 30 38 39 40 38 39 40 38 39 40 47.8741 169.1547 -72.4731 56.0721 -68.5911 172.7179 -179.9233 55.4134 -63.2776 -61.9521 173.3846 54.6936 -59.5029 178.7781 62.3892 175.1479 53.4289 -62.9601 58.2522 -63.4668 -179.8557 173.0825 58.5719 -69.2102 -62.4281 -176.9387 55.2792 54.932 -59.5786 172.6393 58.0695 179.3054 -64.0028 -179.1119 -57.876 58.8158 -60.0719 61.1641 177.8559 -55.8881 -177.4907 66.1322 -178.6932 59.7043 -56.6728 62.2836 -59.319 -175.6961 58.1886 -179.8358 -60.863 179.7814 -58.2431 60.7297 -61.0379 60.9377 179.9105 -54.582 -176.9785 67.4831 71.0953 -51.3013 -166.8397 -171.0742 66.5292 -49.0092 56.7063 176.4417 -63.7781 -66.6584 53.0771 172.8573 175.3819 -64.8826 54.8976 55.7378 178.2145 -66.1254 177.7554 -59.7679 55.8923 -66.3361 56.1406 171.8008 177.8007 -62.4813 58.1372 54.6691 174.3871 -64.9944 -63.1308 56.5872 177.2057 61.5545 -58.9309 -178.6873 -175.2437 64.2709 -55.4855 -57.4394 -177.9248 62.3188 90.9777 -145.7233 -29.9345 -150.9363 -27.6373 88.1516 -23.6676 99.6314 -144.5797 63.6388 -56.6698 -175.9391 -59.8901 179.8013 60.532 -176.371 63.3204 -55.9488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 9316 NPrTT= 45522 LenC2= 8743 LenP2D= 28865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00268 0.00295 0.00298 0.00325 0.00353 0.00416 0.00432 0.00468 0.00540 0.00828 0.01752 0.01951 0.03302 0.03386 0.03480 0.03557 0.03617 0.04132 0.04270 0.04473 0.04566 0.04717 0.04730 0.04761 0.04814 0.04842 0.04955 0.05055 0.05175 0.05311 0.05325 0.05341 0.05482 0.05543 0.05548 0.05553 0.05572 0.05633 0.05652 0.05923 0.07532 0.08002 0.08228 0.08396 0.08426 0.08601 0.09291 0.09805 0.12021 0.12897 0.14481 0.14874 0.15704 0.15906 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16013 0.16032 0.16051 0.16498 0.17432 0.17754 0.18031 0.18950 0.19623 0.21057 0.22759 0.24660 0.26220 0.27041 0.27669 0.27985 0.28288 0.28575 0.28847 0.28929 0.29111 0.29481 0.30343 0.30934 0.31391 0.31630 0.31790 0.31955 0.32323 0.32421 0.32764 0.32840 0.32916 0.32954 0.32999 0.33042 0.33279 0.33437 0.34028 0.34149 0.34153 0.34181 0.34193 0.34199 0.34203 0.34212 0.34294 0.34366 0.34480 0.34538 0.38389 0.51512 RFO step: Lambda=-2.13340259D-07. 1 2 3 0.00161843 0.00000161 0.00000000 0.00000095 0.00000010 0.00000010 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 A74 A75 A76 A77 A78 A79 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 2.80551 1.87014 2.95176 2.93741 2.94352 2.10278 2.93663 2.93159 2.95510 2.10663 2.93272 2.92944 2.09568 2.09211 2.10117 2.92029 2.08969 2.09798 2.09466 2.09801 2.92884 2.92876 2.10318 2.90826 2.10623 2.08782 2.09060 2.08896 2.91537 2.09066 2.09411 2.09005 2.08669 2.09354 2.08595 2.09344 2.08999 2.09221 2.08338 2.08923 1.90047 1.94258 1.98447 1.86572 1.94024 1.87054 1.85273 1.91724 1.95363 1.87762 1.95762 1.88017 1.87380 1.89963 1.99031 1.88241 1.94936 1.86597 1.87075 1.98897 1.89776 1.91635 1.88936 1.90217 1.86507 1.95676 1.92352 1.90475 1.89842 1.91960 1.85824 1.97423 1.91188 1.89773 1.91734 1.89628 1.86289 1.96245 1.95577 1.87131 1.90504 1.88330 1.88264 1.93142 1.82926 1.89757 1.99127 1.90416 1.90735 1.96044 1.92181 1.95156 1.87491 1.87733 1.87394 1.97147 1.90438 1.88442 1.91307 1.91761 1.86997 1.92836 1.96393 1.93254 1.87354 1.87821 1.88405 1.96227 1.93133 1.92896 1.88431 1.87532 1.87860 1.93844 1.92384 1.93859 1.88417 1.88093 1.89619 1.14055 -2.98834 -0.95047 0.95406 -1.23517 2.97250 -3.12173 0.97222 -1.10330 -1.08314 3.01081 0.93529 -0.95927 -3.06829 1.18002 3.09244 0.98342 -1.05146 1.07500 -1.03402 -3.06890 3.04492 0.98726 -1.15120 -1.02964 -3.08730 1.05742 0.99877 -1.05889 3.08583 0.91585 3.02955 -1.23119 3.10262 -1.06687 0.95558 -1.12612 0.98759 3.01003 -0.91083 -3.02814 1.22030 -3.09531 1.07056 -0.96418 1.12953 -0.98778 -3.02252 0.97357 3.12709 -1.09358 3.13790 -0.99177 1.07075 -1.08316 1.07036 3.13288 -0.98581 -3.13108 1.12235 1.22710 -0.91817 -2.94793 -3.01482 1.12310 -0.90666 0.99534 3.08409 -1.11734 -1.16735 0.92141 3.00316 3.07746 -1.11697 0.96478 0.98662 3.12886 -1.12236 3.11831 -1.02264 1.00932 -1.13602 1.00622 3.03819 3.07193 -1.11744 0.99276 0.89034 2.98416 -1.18883 -1.15117 0.94264 3.05284 1.10079 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-0.00061 -0.00056 -0.00040 -0.00042 -0.00038 -0.00033 -0.00035 -0.00030 -0.00073 -0.00062 -0.00068 -0.00059 -0.00048 -0.00054 -0.00054 -0.00043 -0.00049 0.00047 0.00040 0.00040 0.00033 0.00027 0.00027 0.00044 0.00038 0.00038 -0.00049 -0.00043 -0.00051 -0.00042 -0.00036 -0.00044 -0.00045 -0.00040 -0.00047 2.80547 1.87011 2.95166 2.93744 2.94359 2.10278 2.93670 2.93155 2.95508 2.10662 2.93276 2.92943 2.09567 2.09207 2.10117 2.92028 2.08970 2.09797 2.09465 2.09800 2.92889 2.92873 2.10318 2.90833 2.10624 2.08780 2.09059 2.08895 2.91541 2.09060 2.09413 2.09003 2.08665 2.09353 2.08596 2.09342 2.08997 2.09218 2.08335 2.08922 1.90053 1.94251 1.98465 1.86569 1.94028 1.87048 1.85265 1.91715 1.95403 1.87767 1.95731 1.88011 1.87381 1.89967 1.99034 1.88241 1.94926 1.86598 1.87077 1.98895 1.89766 1.91637 1.88946 1.90219 1.86505 1.95678 1.92349 1.90468 1.89848 1.91962 1.85823 1.97418 1.91194 1.89777 1.91730 1.89628 1.86290 1.96272 1.95548 1.87134 1.90503 1.88339 1.88254 1.93129 1.82918 1.89762 1.99141 1.90417 1.90736 1.96044 1.92177 1.95162 1.87489 1.87733 1.87394 1.97147 1.90434 1.88442 1.91304 1.91765 1.86999 1.92837 1.96398 1.93253 1.87349 1.87820 1.88406 1.96217 1.93132 1.92904 1.88428 1.87536 1.87862 1.93842 1.92385 1.93867 1.88413 1.88088 1.89621 1.14082 -2.98803 -0.95017 0.95414 -1.23502 2.97261 -3.12152 0.97251 -1.10305 -1.08294 3.01109 0.93553 -0.95942 -3.06849 1.17989 3.09207 0.98300 -1.05181 1.07473 -1.03434 -3.06914 3.04530 0.98773 -1.15084 -1.02919 -3.08675 1.05786 0.99913 -1.05843 3.08618 0.91602 3.02965 -1.23104 3.10261 -1.06694 0.95555 -1.12585 0.98778 3.01027 -0.91094 -3.02833 1.22018 -3.09565 1.07015 -0.96453 1.12941 -0.98798 -3.02266 0.97643 3.12992 -1.09100 3.14071 -0.98898 1.07328 -1.08060 1.07289 3.13515 -0.98581 -3.13103 1.12234 1.22709 -0.91813 -2.94795 -3.01485 1.12312 -0.90670 0.99636 3.08506 -1.11636 -1.16632 0.92237 3.00414 3.07851 -1.11597 0.96579 0.98664 3.12888 -1.12235 3.11834 -1.02260 1.00935 -1.13594 1.00630 3.03825 3.07134 -1.11805 0.99220 0.88994 2.98373 -1.18921 -1.15150 0.94229 3.05253 1.10006 -1.00836 -3.08769 -2.99751 1.17726 -0.90207 -0.95553 -3.06395 1.13991 1.05160 -3.09924 -1.07250 -3.11638 -0.98404 1.04270 -0.97955 1.15279 -3.10365 1.07958 -1.00782 -3.11052 -1.04788 -3.13528 1.04521 -3.09835 1.09743 -1.00526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000020 0.006471 0.001618 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.053301e-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 2 2 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 37 4 5 9 15 5 6 8 16 7 10 17 18 19 7 20 21 22 23 12 13 24 11 25 26 27 28 14 29 30 31 32 33 34 35 36 38 39 40 1.4846 0.9896 1.562 1.5544 1.5576 1.1127 1.554 1.5513 1.5638 1.1148 1.5519 1.5502 1.109 1.1071 1.1119 1.5454 1.1058 1.1102 1.1084 1.1102 1.5499 1.5498 1.113 1.539 1.1146 1.1048 1.1063 1.1054 1.5427 1.1063 1.1082 1.106 1.1042 1.1079 1.1038 1.1078 1.106 1.1071 1.1025 1.1056 -DE/DX = 0.0|-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 = 0.0001|-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 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 9 4 4 4 5 5 9 5 5 5 6 6 8 2 2 2 7 7 10 2 2 2 3 3 18 3 3 3 7 7 20 4 4 4 6 6 22 3 3 3 12 12 13 1 1 1 2 2 11 4 4 4 26 26 27 9 9 9 14 14 29 8 8 8 31 31 32 8 8 8 34 34 35 11 11 11 38 38 39 1 2 2 2 2 2 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 37 5 9 15 9 15 15 6 8 16 8 16 16 7 10 17 10 17 17 3 18 19 18 19 19 7 20 21 20 21 21 6 22 23 22 23 23 12 13 24 13 24 24 2 11 25 11 25 25 26 27 28 27 28 28 14 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 38 39 40 39 40 40 108.8889 111.3019 113.7017 106.8981 111.1677 107.174 106.1536 109.8497 111.9348 107.5795 112.1631 107.7261 107.3609 108.8406 114.0361 107.8544 111.6901 106.9122 107.1862 113.9597 108.7335 109.7989 108.2522 108.9861 106.8606 112.1141 110.2094 109.1343 108.7713 109.985 106.4692 113.1153 109.5428 108.732 109.8558 108.6487 106.7357 112.4398 112.0572 107.2182 109.151 107.9052 107.8676 110.6621 104.8091 108.7227 114.0916 109.1006 109.2832 112.3252 110.1116 111.816 107.4247 107.5631 107.3688 112.957 109.1129 107.9693 109.6109 109.8708 107.1413 110.4868 112.5246 110.7266 107.3457 107.6138 107.9483 112.4296 110.657 110.5212 107.9631 107.448 107.6361 111.0646 110.228 111.0728 107.955 107.7694 108.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001|-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 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 37 37 37 5 5 5 9 9 9 15 15 15 4 4 4 9 9 9 15 15 15 4 4 4 5 5 5 15 15 15 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 5 6 6 6 16 16 16 2 2 2 10 10 10 17 17 17 2 2 2 7 7 7 17 17 17 3 3 3 20 20 20 21 21 21 3 3 3 13 13 13 24 24 24 3 3 3 12 12 12 24 24 24 1 1 1 2 2 2 25 25 25 9 9 9 29 29 29 30 30 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 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 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 2 11 25 7 10 17 7 10 17 7 10 17 3 18 19 3 18 19 3 18 19 1 11 25 1 11 25 1 11 25 2 18 19 2 18 19 2 18 19 7 20 21 7 20 21 7 20 21 12 13 24 12 13 24 12 13 24 6 22 23 6 22 23 6 22 23 26 27 28 26 27 28 26 27 28 4 22 23 4 22 23 4 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 14 29 30 14 29 30 14 29 30 38 39 40 38 39 40 38 39 65.3488 -171.2191 -54.4579 54.6638 -70.7702 170.3117 -178.862 55.704 -63.2142 -62.0595 172.5065 53.5883 -54.9619 -175.7999 67.6103 177.1836 56.3456 -60.2442 61.5928 -59.2451 -175.8349 174.4613 56.5658 -65.9591 -58.9941 -176.8895 60.5855 57.2256 -60.6699 176.8051 52.4744 173.5806 -70.5419 177.7668 -61.1271 54.7505 -64.5217 56.5845 172.462 -52.1869 -173.4999 69.9178 -177.3483 61.3387 -55.2436 64.7174 -56.5956 -173.1779 55.7814 179.169 -62.6573 179.7883 -56.8241 61.3496 -62.0607 61.3269 179.5006 -56.4825 -179.3974 64.306 70.3076 -52.6073 -168.9039 -172.7365 64.3487 -51.948 57.0287 176.7055 -64.019 -66.8841 52.7926 172.0681 176.3257 -63.9975 55.278 56.5294 179.2706 -64.3064 178.6657 -58.5931 57.83 -65.089 57.6521 174.0752 176.0088 -64.0245 56.881 51.0128 170.9795 -68.115 -65.9573 54.0093 174.9148 63.0704 -57.7393 -176.8725 -171.7109 67.4794 -51.6539 -54.7169 -175.5266 65.3402 60.2255 -177.5964 -61.4728 -178.5748 -56.3967 59.7268 -56.1497 66.0284 -177.8481 61.8834 -57.7193 -178.1901 -60.0151 -179.6177 59.9114 -177.4963 62.901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,5,8,4,3,2,9,1/E:(2,3)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s1s2;s4;s9;s8;s8;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.443858 0.000000 4.317598 2.541708 0.000000 3.829617 1.548994 3.012765 0.000000 2.942907 1.540615 1.542422 2.546753 0.000000 5.219253 2.954875 1.543075 2.562772 2.512316 0.000000 4.958995 2.518662 2.545234 1.543462 2.940443 1.533536 0.000000 5.275784 3.923175 1.554219 4.448543 2.553759 2.554642 3.922879 0.000000 1.450270 1.547561 3.905980 2.575231 2.532093 4.406631 3.917210 5.083699 0.000000 4.422530 2.571876 3.787995 1.531949 3.144792 3.162651 2.541226 4.929945 3.045828 0.000000 2.338924 2.583371 5.120046 3.090216 3.925384 5.391431 4.506050 6.446563 1.536285 3.616819 0.000000 5.073855 4.427354 2.551191 5.362519 3.010740 3.918978 5.096188 1.535657 5.307292 5.922933 6.722934 0.000000 6.651089 5.090967 2.549306 5.368440 3.916881 3.009681 4.436390 1.535548 6.411608 5.931451 7.666939 2.503191 0.000000 3.162576 3.869695 6.363889 4.213230 5.033607 6.581270 5.728376 7.583817 2.539171 4.253203 1.524789 7.821911 8.892114 0.000000 2.624942 1.119874 2.748424 2.168396 2.166979 3.294917 2.742809 4.185685 2.163094 3.508837 2.801467 4.551746 5.180057 4.276908 0.000000 4.397748 2.771793 1.116285 3.378149 2.173619 2.173556 2.796528 2.179836 4.168600 4.478908 5.211762 2.787055 2.783928 6.594251 2.505609 0.000000 4.090935 2.169425 3.974993 1.121933 3.495528 3.503762 2.167816 5.473858 2.822259 2.154964 2.733559 6.320767 6.323451 3.855211 2.432708 4.124176 0.000000 2.532154 2.175842 2.188052 3.504443 1.109307 3.484660 3.958225 2.784198 2.711288 4.122825 4.150033 2.624611 4.213028 5.207859 2.512949 2.518438 4.324292 0.000000 3.373765 2.184291 2.181916 2.813372 1.106363 2.782070 3.335864 2.785832 2.800583 2.825789 4.248880 3.352267 4.209992 5.092351 3.093498 3.094229 3.847982 1.772525 0.000000 6.196390 3.952090 2.185545 3.510464 3.481002 1.106564 2.167927 2.797621 5.451327 4.143173 6.374377 4.222461 2.638946 7.616144 4.098694 2.503434 4.316843 4.339783 3.800253 0.000000 5.555596 3.396123 2.182975 2.863197 2.801082 1.106425 2.173404 2.770234 4.644625 2.884775 5.705445 4.200724 3.323022 6.707025 4.015136 3.093862 3.889429 3.810102 2.614873 1.767629 0.000000 5.909966 3.484156 3.499449 2.180801 3.938589 2.170251 1.106042 4.719787 4.741986 2.718817 5.160303 6.020886 5.046810 6.250485 3.762612 3.804542 2.538194 4.998551 4.148588 2.496667 2.479831 0.000000 5.103074 2.808829 2.837493 2.175309 3.383401 2.171227 1.107101 4.264800 4.235169 3.481189 4.649166 5.291531 4.611724 6.016470 2.568383 2.632919 2.415290 4.230768 4.046708 2.472321 3.084445 1.765334 0.000000 5.544804 4.215382 2.181792 4.588193 2.787746 2.787472 4.199863 1.117742 5.227733 4.710204 6.649965 2.165219 2.165033 7.625164 4.732810 3.097053 5.688238 3.129682 2.557268 3.149598 2.539903 4.861834 4.785697 0.000000 2.068017 2.207286 4.226405 2.921073 2.758076 4.632828 4.307457 5.214872 1.111448 2.808689 2.209818 5.482821 6.622268 2.605239 3.101862 4.736220 3.331610 2.991712 2.568584 5.731038 4.605551 5.019124 4.858030 5.121382 0.000000 4.556445 2.820360 3.429454 2.187746 2.817138 2.913012 2.862453 4.289731 3.352568 1.095895 4.278678 5.300994 5.351843 4.875787 3.856922 4.327090 3.086912 3.783362 2.178506 3.911750 2.340638 3.129882 3.898738 3.876702 2.911405 0.000000 5.476982 3.523214 4.467184 2.181685 4.094656 3.497673 2.748595 5.570965 4.072046 1.095309 4.423053 6.720999 6.375320 4.971573 4.334362 5.137564 2.529398 5.128625 3.773159 4.294948 3.126060 2.464178 3.704529 5.309187 3.853747 1.764240 0.000000 4.155801 2.872883 4.575034 2.185804 3.622061 4.173583 3.499564 5.700425 2.752177 1.095257 3.102296 6.514470 6.834507 3.396184 3.835665 5.226157 2.468572 4.424873 3.242185 5.193454 3.905009 3.712152 4.318437 5.450690 2.308071 1.768823 1.764830 0.000000 3.251016 2.641750 5.100060 2.604526 4.142523 5.078759 3.946813 6.544764 2.186775 3.240663 1.107764 7.038083 7.622952 2.171461 2.792611 5.163724 1.909709 4.602793 4.494005 5.990861 5.430844 4.443411 4.046831 6.766848 2.826365 4.111835 3.843564 2.863625 0.000000 2.324462 3.050268 5.461822 3.794469 4.352100 5.907076 5.034449 6.784994 2.157934 4.583802 1.112452 6.891248 7.959527 2.168538 2.871296 5.340105 3.374757 4.376711 4.877184 6.817227 6.377026 5.773955 4.950276 7.139098 3.040279 5.216506 5.388937 4.178138 1.775197 0.000000 6.043772 5.487006 3.510561 6.364655 4.024673 4.730996 6.029487 2.184110 6.319619 6.811655 7.766669 1.095588 2.713270 8.808838 5.646415 3.779144 7.356875 3.633169 4.199524 4.899748 4.885028 6.886113 6.259138 2.529376 6.404807 6.091157 7.567741 7.413336 8.102931 7.948335 0.000000 4.331311 4.111144 2.838602 5.222126 2.693208 4.261264 5.276314 2.192569 4.701431 5.669739 6.169125 1.094874 3.472727 7.138940 4.360397 3.197009 6.164682 2.034012 2.911400 4.800876 4.440027 6.244705 5.556657 2.497238 4.780636 5.037482 6.575747 6.096316 6.628343 6.353725 1.762882 0.000000 5.088777 4.545355 2.801214 5.575715 3.355270 4.237501 5.249269 2.190330 5.465742 6.380504 6.760351 1.095454 2.804250 7.970021 4.397621 2.582064 6.415502 2.858654 3.979961 4.444329 4.760888 6.231796 5.214222 3.093510 5.842840 5.912881 7.186894 6.969485 7.064176 6.760683 1.764155 1.767661 0.000000 7.122314 5.269262 2.828231 5.223998 4.253231 2.681514 4.104921 2.192138 6.666873 5.679802 7.840614 3.473327 1.095321 9.046833 5.431524 3.181665 6.159535 4.787713 4.438560 2.041584 2.871649 4.496685 4.369616 2.501822 6.833824 5.126996 5.943827 6.671159 7.658700 8.229115 3.717550 4.339559 3.828094 0.000000 6.752261 5.238391 2.805036 5.590459 4.238557 3.364760 4.578545 2.190178 6.610453 6.397017 7.761379 2.798186 1.095351 9.090801 5.089599 2.584423 6.427553 4.441860 4.771764 2.874636 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5.987764 3.500840 3.525363 2.188149 3.967951 2.186406 1.108446 4.765628 4.783512 2.750776 5.186320 6.085093 5.112807 6.632834 3.753306 3.825867 2.509748 4.997373 4.258298 2.496658 2.511443 0.000000 5.131505 2.786598 2.834294 2.178921 3.334738 2.172076 1.110217 4.286278 4.230408 3.508557 4.663100 5.327257 4.685738 6.202885 2.530223 2.637239 2.415305 4.124588 4.061740 2.473941 3.094500 1.780439 0.000000 5.600836 4.244682 2.171268 4.596196 2.814178 2.805773 4.217654 1.112956 5.260496 4.709865 6.682241 2.168276 2.167743 7.783256 4.787041 3.078763 5.686098 3.189006 2.547525 3.198068 2.544727 4.894941 4.787715 0.000000 2.123347 2.191967 4.273958 2.903668 2.807025 4.659167 4.303319 5.265956 1.114568 2.820117 2.177991 5.563402 6.690275 2.784576 3.079128 4.809355 3.309926 3.108404 2.593086 5.755226 4.636847 5.023471 4.823937 5.140015 0.000000 4.665041 2.878268 3.479573 2.219213 2.918902 2.954172 2.904466 4.325900 3.435136 1.104824 4.326761 5.359764 5.389178 5.347377 3.903601 4.393888 3.099493 3.916816 2.332175 3.948357 2.369409 3.182555 3.935973 3.876202 2.945700 0.000000 5.584134 3.558347 4.500728 2.192343 4.166253 3.509995 2.760029 5.601263 4.147372 1.106295 4.465787 6.779184 6.407457 5.557364 4.345006 5.187068 2.517222 5.215446 3.913423 4.294300 3.135197 2.479866 3.727669 5.311070 3.878825 1.782286 0.000000 4.272114 2.924237 4.642155 2.213308 3.716130 4.216428 3.533874 5.756289 2.841222 1.105430 3.146539 6.599821 6.900026 3.987065 3.868125 5.323066 2.484978 4.555829 3.365644 5.227879 3.937283 3.746386 4.352621 5.464796 2.335516 1.783167 1.782135 0.000000 3.369346 2.811772 5.346423 2.725303 4.265447 5.268365 4.170490 6.739441 2.169658 3.090241 1.106330 7.276325 7.903752 2.179387 3.133709 5.561144 2.149575 4.748241 4.486776 6.217519 5.502749 4.610290 4.395781 6.826362 2.540795 3.960666 3.702277 2.544309 0.000000 2.614415 2.820559 5.303041 3.439699 4.229988 5.615450 4.631750 6.693833 2.156098 4.341854 1.108157 6.936505 7.849963 2.184094 2.571307 5.206681 2.954512 4.355433 4.784094 6.489433 6.117535 5.330035 4.488759 7.025200 3.080902 5.050275 5.091430 4.027693 1.781754 0.000000 6.168254 5.587905 3.545519 6.438690 4.083822 4.775205 6.088022 2.196645 6.424047 6.877034 7.890509 1.106008 2.699675 8.867882 5.786805 3.801838 7.431553 3.716773 4.181710 4.953374 4.912865 6.946957 6.294949 2.548607 6.508461 6.151461 7.624613 7.504000 8.330747 8.026406 0.000000 4.448950 4.225570 2.905491 5.317866 2.765578 4.335535 5.361307 2.220956 4.809020 5.757624 6.298448 1.104228 3.505785 7.167299 4.513649 3.269092 6.265141 2.154770 2.865783 4.882395 4.496596 6.335313 5.613010 2.500369 4.886983 5.117752 6.662596 6.205860 6.835791 6.494877 1.780671 0.000000 5.177720 4.622405 2.823470 5.639950 3.356185 4.272206 5.296949 2.201091 5.537898 6.442404 6.867409 1.107856 2.844399 7.934974 4.521275 2.600686 6.486148 2.822651 3.915253 4.488361 4.783137 6.280721 5.234883 3.098141 5.913156 5.972339 7.241273 7.055796 7.378539 6.795498 1.786657 1.789028 0.000000 7.270640 5.391715 2.889072 5.322185 4.329379 2.759664 4.214166 2.219441 6.785766 5.738419 7.975804 3.505547 1.103839 9.319394 5.594731 3.239349 6.253928 4.842145 4.500125 2.163919 2.890366 4.599850 4.500529 2.502417 6.912095 5.167772 5.984933 6.743701 7.945366 8.091717 3.703862 4.382953 3.884203 0.000000 6.882621 5.330524 2.821592 5.654008 4.264940 3.377057 4.623820 2.200128 6.705864 6.441193 7.882987 2.837875 1.107803 9.224543 5.227290 2.589011 6.492130 4.432694 4.777487 2.891087 3.949024 5.276247 4.535849 3.097411 7.060823 6.006198 6.875229 7.363898 8.048134 7.795439 3.108328 3.881698 2.709866 1.788838 0.000000 7.500111 6.117294 3.542007 6.442673 4.773723 4.084043 5.573960 2.197023 7.340557 6.866852 8.686655 2.705105 1.105975 9.907726 6.289624 3.795814 7.429400 4.916214 4.907361 3.747483 4.195721 6.153642 5.789499 2.544260 7.448307 6.171138 7.307720 7.753014 8.857102 8.791867 2.406976 3.704706 3.125406 1.781500 1.786842 0.000000 0.989634 2.721528 4.082959 4.192773 2.652116 5.156355 5.171961 4.783070 2.033400 4.696637 3.267545 4.431218 6.250155 3.749682 3.032026 4.293359 4.685297 2.018919 2.900889 6.117663 5.419331 6.171596 5.354124 4.969108 2.349338 4.604285 5.793599 4.550453 4.142677 3.553904 5.360052 3.600644 4.526987 6.827418 6.432992 6.872963 0.000000 3.348238 4.299264 6.750513 4.729995 5.312463 7.011114 6.271927 7.846876 2.855172 4.584955 2.198557 8.041770 9.249402 1.107149 4.807881 7.109919 4.529623 5.456559 5.209272 8.075748 7.034675 6.806602 6.630482 7.756196 2.616312 5.070737 5.353568 3.648829 2.534287 3.110476 8.996889 7.292183 8.264420 9.450049 9.529857 10.039419 4.012721 0.000000 2.535314 4.276193 6.683480 5.157109 5.246670 7.250080 6.570596 7.770141 2.807854 5.488319 2.184416 7.693187 9.169131 1.102477 4.437624 6.806143 4.954589 5.075678 5.427846 8.263173 7.498389 7.301049 6.678245 7.893005 3.104282 5.935244 6.381119 4.785716 3.095247 2.542992 8.672218 6.927702 7.707944 9.542276 9.285225 9.944999 3.348377 1.787116 0.000000 3.880901 4.789611 7.384736 5.177313 6.078759 7.611444 6.620514 8.660452 3.528327 5.433933 2.197472 8.849807 9.959263 1.105575 4.923333 7.501816 4.639000 6.182389 6.267614 8.587328 7.852483 7.130650 6.715573 8.764484 3.809814 6.147623 6.087572 4.635327 2.532933 2.522973 9.881495 8.201485 8.868396 10.164740 10.058203 10.839759 4.783969 1.787511 1.793617 0.000000 1.0906626 0.3629479 0.2941883 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= 189 189 190 190 190 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 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= 9316 NPrTT= 45522 LenC2= 8716 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 190 190 190 190 190 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -584.955649936307 -585.076052202941 -0.120402266634 -585.380798744007 -0.304746541066 -585.383334917617 -0.002536173610 -585.386873983712 -0.003539066095 -585.386981615046 -0.000107631334 -585.386991335758 -0.000009720712 -585.387079770939 -0.000088435181 -585.387079917934 -0.000000146994 -585.387079984636 -0.000000066702 -585.387080011635 -0.000000026999 -585.387080012919 -0.000000001284 -585.387080012983 -0.000000000064 -585.387080013004 -0.000000000021 -585.387080013 14 5.826392866868e+02 -3.369480456119e+03 1.196674987860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.64029874e-01 -4.70903599e-01 -2.12928186e-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 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 1 -0.010199930 0.021002459 0.008524781 -0.005632142 -0.001324768 -0.002020152 0.004300588 0.002280866 -0.007730514 -0.003651649 -0.005353847 0.009510530 -0.000201229 -0.000193601 0.006241672 0.003203725 -0.002300046 0.003767078 -0.001641358 -0.006983500 0.003025487 0.000804462 0.000449515 0.001751218 0.000867533 -0.002767048 0.009981861 -0.001352173 0.000435637 -0.002750649 -0.000818163 -0.006208098 0.003428508 -0.000063287 0.002195771 -0.004423163 0.002502978 -0.002802953 -0.003941970 -0.006554456 0.003150071 0.000423472 -0.001259232 0.000271297 -0.004784499 0.000157630 0.000084124 -0.002013271 0.007310745 0.001099046 -0.004105916 0.002612323 -0.001420975 0.000773757 0.000751823 -0.000193257 -0.002061734 -0.001633083 -0.000502907 0.000513803 0.000399956 0.001192105 -0.002309958 -0.000674882 -0.001927588 -0.000563108 0.000681376 0.001809651 0.001766496 -0.000849245 -0.000048027 0.003541926 -0.000101791 -0.007570365 -0.000496483 0.002979531 0.001901516 -0.004410422 0.000427367 -0.006874647 0.000225690 -0.005520393 0.001614765 -0.002543367 -0.001809766 0.001218824 -0.001827128 0.003431707 -0.000944444 -0.004110329 0.005746116 0.002389722 -0.002906560 -0.003764977 0.003984259 -0.002844826 -0.000163177 0.000239427 0.007936774 0.001732228 -0.005127791 -0.001295923 -0.000922527 0.001612347 0.007788768 0.005323864 0.003449202 -0.003095611 0.008124675 0.004448729 -0.004646398 0.001197297 -0.004471987 -0.005875795 0.000336749 0.004325694 -0.000975530 -0.006079213 -0.002139180 0.002531482 0.021002459 0.004250547 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -585.396554145376 -585.396579596976 -0.000025451600 -585.396579321113 0.000000275863 -585.396579765070 -0.000000443957 -585.396579769927 -0.000000004857 -585.396579770985 -0.000000001058 -585.396579771014 -0.000000000029 -585.396579771020 -0.000000000006 -585.396579771 8 5.821277483460e+02 -3.345192274417e+03 1.184913301073e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378614. IVT= 131526 IEndB= 131526 NGot= 939524096 MDV= 767739915 LenX= 767739915 LenY= 767702610 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= 18528 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 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 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-0.17868 -0.54879 -0.53577 0.07154 0.14324 0.01593 -0.46982 0.24435 0.25658 0.40808 -0.82781 0.25718 0.60442 0.06499 0.62006 0.27720 -0.19786 -0.19108 -0.01015 0.03949 -0.03040 -0.08752 -0.39838 -0.43050 0.36740 -0.37269 -0.78713 0.03150 0.39877 0.23588 0.21102 0.61520 0.46284 0.26722 0.27298 -0.30110 0.01751 0.20370 0.68325 -0.11625 0.04901 -1.06748 -0.03220 0.11263 -0.58616 -0.19138 -0.02056 0.00024 0.01709 -0.19357 0.04014 0.03501 0.96130 -0.45553 -0.94862 -0.70069 -1.06079 -0.15909 1.37775 -0.43312 0.00222 -0.35858 0.49701 0.06884 0.54174 -0.08850 0.82447 -0.32541 -0.12703 -0.33202 0.01741 0.10227 -0.41821 0.03420 -0.24384 0.04520 0.05139 -0.11130 -0.05582 0.01676 -0.03991 -0.00655 -0.07271 0.03062 0.02215 -0.03517 0.08002 -0.00279 -0.00438 -0.01679 0.01554 0.00851 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13237 0.85945 0.94408 0.92752 1.18397 0.99300 1.25511 0.41480 0.27956 0.47124 1.17434 0.81399 0.71948 0.59417 0.85446 0.85897 0.89844 -0.00647 -0.00885 0.11168 1.17436 0.81406 0.72195 0.57502 0.85367 0.85864 0.88908 -0.00829 -0.00744 0.10068 1.17434 0.81412 0.71830 0.61390 0.88729 0.85934 0.86116 0.07196 0.06214 0.01388 1.17428 0.81408 0.71663 0.67263 0.86509 0.89918 0.89473 0.10064 0.22228 0.21458 1.17428 0.81419 0.72021 0.64904 0.88860 0.86635 0.90559 0.14646 0.10139 0.21379 1.17431 0.81415 0.72009 0.65981 0.85494 0.90055 0.89705 0.06036 0.18109 0.20064 1.17437 0.81411 0.72347 0.56465 0.85334 0.85151 0.89284 0.03024 0.00477 0.13129 1.17449 0.81398 0.73773 0.60557 0.90586 0.69950 0.91814 0.05210 0.01549 0.18255 1.17424 0.81431 0.72188 0.71199 0.91758 0.91268 0.87723 0.25002 0.24387 0.15512 1.17428 0.81420 0.72590 0.61264 0.85429 0.90490 0.90594 0.04622 0.16276 0.18762 1.17426 0.81430 0.72411 0.70363 0.91799 0.86961 0.91343 0.23386 0.14759 0.24097 1.17426 0.81429 0.72403 0.70400 0.87843 0.91606 0.90689 0.17035 0.23035 0.22288 1.17425 0.81435 0.72389 0.69106 0.87605 0.92477 0.90333 0.16598 0.23106 0.20626 0.51330 0.27667 0.51475 0.29354 0.51980 0.26908 0.51841 0.29034 0.51317 0.28300 0.51713 0.27235 0.51425 0.28510 0.51452 0.29116 0.51421 0.28542 0.51612 0.28905 0.51742 0.29635 0.51326 0.26429 0.51104 0.27375 0.51275 0.26741 0.51583 0.27995 0.51172 0.27640 0.51108 0.27852 0.51451 0.26338 0.50984 0.28120 0.51391 0.25932 0.51009 0.28273 0.51125 0.27971 0.49156 0.17781 0.51130 0.29179 0.50828 0.23865 0.51166 0.27947 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 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 H -0.461092 -0.010214 0.028275 -0.076435 -0.574119 -0.479908 -0.462981 -0.040582 -0.105416 -0.778922 -0.388754 -0.739748 -0.741533 -0.710992 0.210038 0.191712 0.211119 0.191241 0.203824 0.210521 0.200650 0.194319 0.200369 0.194836 0.186227 0.222456 0.215218 0.219830 0.204221 0.211874 0.210399 0.222116 0.208963 0.226772 0.207183 0.209047 0.330623 0.196914 0.253071 0.208878 0.00000 5.82667379e-01 -4.14390117e-01 -3.28013366e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4810 -1.0533 -0.8337 1.9995 -95.5002 -91.9810 -89.9614 5.3749 1.2583 -2.6664 -3.0193 0.4999 2.5194 5.3749 1.2583 -2.6664 10.5127 -1.0014 7.6440 9.5540 -14.9923 -0.4159 0.0224 1.3107 -4.4804 4.5211 -3954.0383 -1194.5742 -324.2838 42.8058 -36.1986 -9.6847 -16.6188 -6.8590 -5.1836 -889.4740 -697.9020 -264.6516 -12.1545 4.7131 -4.6447 0 -585.3965798 3.985E-9 1.782E-5 -2.2447804,0.3716501,1.8731303,3.9960711,0.9355148,-1.9823897 C01 [X(C13H26O1)] 0.5826674 -0.4143901 -0.3280134 @ 0.000026365 0.000045939 -0.000004782 -0.000028301 0.000025044 -0.000020511 0.000025154 0.000019736 -0.000005674 0.000011160 0.000036337 0.000008639 -0.000034593 -0.000023298 0.000016904 0.000013908 0.000012386 -0.000007121 0.000000233 -0.000030355 0.000006806 -0.000024030 -0.000005318 0.000005508 0.000016675 -0.000077448 -0.000022547 0.000013576 -0.000010287 -0.000013646 -0.000028240 -0.000017965 0.000031109 0.000034130 0.000042707 -0.000006943 0.000005470 0.000020947 0.000005399 -0.000044627 0.000015592 -0.000014540 0.000002289 -0.000009131 -0.000004547 -0.000009631 0.000001112 0.000001150 0.000009920 -0.000004504 0.000001249 -0.000036364 -0.000033839 -0.000003717 0.000002209 0.000004788 0.000002931 0.000022585 0.000014788 0.000002873 0.000005253 0.000011090 0.000012184 0.000012942 0.000010756 0.000008096 0.000006282 0.000001772 0.000002712 0.000013284 0.000008165 0.000004235 -0.000002192 -0.000001567 0.000003175 0.000000499 -0.000012685 0.000008856 0.000007993 0.000002792 0.000006154 0.000018491 -0.000008699 -0.000003792 0.000002121 0.000014304 -0.000007720 0.000001991 -0.000006933 -0.000008128 -0.000016347 0.000010152 0.000009545 0.000029691 -0.000000602 0.000002529 -0.000008002 0.000005103 -0.000008707 -0.000021450 0.000003025 0.000007979 -0.000004613 0.000010556 -0.000012222 -0.000007285 0.000000560 0.000015028 -0.000015573 -0.000007868 0.000005533 0.000000003 -0.000015766 0.000015954 -0.000002252 -0.000034264 -0.000015723 0.000001275 -0.000017123 -0.000024230 172.13849999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,5,8,4,3,2,9,1/E:(2,3)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s1s2;s4;s9;s8;s8;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000240195 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C13H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.13849999999996 0 1 AuxInfo=1/0/N:14,12,13,10,11,7,6,5,8,4,3,2,9,1/E:(2,3)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s1s2;s4;s9;s8;s8;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22858.inp" -scrdir="/scratch/" chk=000240195-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 000240195 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 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 1 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 1.0078250 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 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| 0.000101 0.000023 0.016147 0.004841 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.072404e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 992.7546544992 192 440 192 56 56 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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,5,8,4,3,2,9,1/E:(2,3)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s1s2;s4;s9;s8;s8;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.502454 0.000000 4.415545 2.606336 0.000000 3.907817 1.562003 3.056163 0.000000 2.990095 1.554413 1.553998 2.572965 0.000000 5.308912 2.996127 1.551329 2.584496 2.541397 0.000000 5.030938 2.532588 2.568989 1.551926 2.949542 1.545351 0.000000 5.365535 3.988636 1.563770 4.492850 2.583760 2.585019 3.962841 0.000000 1.484609 1.557645 3.974704 2.611927 2.567306 4.462984 3.951303 5.149800 0.000000 4.523442 2.610649 3.833097 1.550192 3.218430 3.190053 2.567073 4.966740 3.116555 0.000000 2.395937 2.598418 5.200732 3.118061 3.960906 5.444539 4.537673 6.524216 1.538983 3.655856 0.000000 5.175906 4.517169 2.588003 5.433244 3.048369 3.967789 5.156463 1.549874 5.392717 5.986210 6.831566 0.000000 6.774814 5.188082 2.582174 5.440306 3.964150 3.054053 4.506287 1.549832 6.506986 5.978564 7.780722 2.525889 0.000000 2.899027 3.973393 6.520374 4.545147 5.135522 6.855309 6.025009 7.715876 2.569172 4.764829 1.542745 7.858479 9.070627 0.000000 2.679891 1.112744 2.833878 2.165292 2.162372 3.336731 2.742515 4.281886 2.151485 3.530095 2.805757 4.682918 5.318658 4.238014 0.000000 4.526123 2.865049 1.114779 3.449436 2.168891 2.168510 2.826997 2.174499 4.265225 4.547523 5.338496 2.818888 2.805579 6.710614 2.639783 0.000000 4.178011 2.175294 4.012001 1.108984 3.508560 3.506291 2.153987 5.512252 2.860604 2.156126 2.778491 6.393490 6.392324 4.219700 2.422038 4.199958 0.000000 2.587976 2.178819 2.172155 3.521096 1.107099 3.489473 3.934750 2.812719 2.762996 4.216661 4.195036 2.668178 4.240633 5.200171 2.469936 2.451587 4.325492 0.000000 3.360074 2.196213 2.185294 2.880087 1.111893 2.859770 3.408145 2.774637 2.813096 2.947644 4.268919 3.307197 4.229674 5.266589 3.090152 3.086043 3.898776 1.782147 0.000000 6.283256 3.988687 2.194238 3.524749 3.504862 1.105814 2.170422 2.845951 5.502224 4.163072 6.421857 4.283310 2.708266 7.873538 4.138068 2.481229 4.308940 4.330809 3.876286 0.000000 5.647107 3.437083 2.183632 2.879708 2.855089 1.110203 2.189380 2.782334 4.706320 2.902439 5.753152 4.232296 3.330037 7.053507 4.053051 3.085905 3.885118 3.862954 2.727059 1.775237 0.000000 5.987764 3.500841 3.525363 2.188149 3.967952 2.186407 1.108446 4.765628 4.783513 2.750776 5.186320 6.085093 5.112808 6.632834 3.753307 3.825868 2.509748 4.997373 4.258299 2.496658 2.511443 0.000000 5.131505 2.786597 2.834294 2.178920 3.334738 2.172076 1.110217 4.286278 4.230407 3.508556 4.663100 5.327257 4.685739 6.202884 2.530223 2.637240 2.415305 4.124588 4.061740 2.473942 3.094500 1.780439 0.000000 5.600836 4.244683 2.171269 4.596197 2.814179 2.805772 4.217654 1.112957 5.260496 4.709864 6.682241 2.168276 2.167743 7.783256 4.787042 3.078763 5.686098 3.189006 2.547526 3.198068 2.544726 4.894941 4.787715 0.000000 2.123347 2.191967 4.273958 2.903669 2.807025 4.659168 4.303319 5.265956 1.114568 2.820118 2.177991 5.563402 6.690275 2.784575 3.079128 4.809355 3.309926 3.108404 2.593085 5.755226 4.636847 5.023471 4.823937 5.140016 0.000000 4.665041 2.878269 3.479573 2.219214 2.918902 2.954172 2.904466 4.325900 3.435136 1.104824 4.326761 5.359764 5.389178 5.347376 3.903601 4.393888 3.099493 3.916816 2.332175 3.948357 2.369409 3.182555 3.935972 3.876202 2.945700 0.000000 5.584134 3.558347 4.500727 2.192343 4.166253 3.509995 2.760029 5.601263 4.147372 1.106296 4.465787 6.779184 6.407458 5.557364 4.345005 5.187068 2.517223 5.215447 3.913424 4.294299 3.135197 2.479866 3.727669 5.311070 3.878826 1.782286 0.000000 4.272114 2.924237 4.642155 2.213309 3.716131 4.216428 3.533875 5.756290 2.841222 1.105430 3.146539 6.599821 6.900027 3.987064 3.868125 5.323067 2.484978 4.555830 3.365645 5.227879 3.937284 3.746387 4.352621 5.464796 2.335517 1.783167 1.782136 0.000000 3.369345 2.811772 5.346423 2.725303 4.265447 5.268366 4.170490 6.739441 2.169658 3.090241 1.106330 7.276324 7.903753 2.179386 3.133708 5.561145 2.149575 4.748241 4.486775 6.217519 5.502749 4.610290 4.395781 6.826363 2.540795 3.960667 3.702277 2.544309 0.000000 2.614414 2.820558 5.303040 3.439698 4.229988 5.615450 4.631750 6.693833 2.156097 4.341853 1.108157 6.936505 7.849963 2.184094 2.571306 5.206681 2.954511 4.355433 4.784093 6.489433 6.117535 5.330034 4.488758 7.025200 3.080901 5.050275 5.091429 4.027693 1.781753 0.000000 6.168254 5.587906 3.545520 6.438690 4.083822 4.775204 6.088022 2.196645 6.424048 6.877034 7.890509 1.106008 2.699674 8.867882 5.786805 3.801837 7.431553 3.716773 4.181711 4.953374 4.912865 6.946958 6.294950 2.548608 6.508462 6.151461 7.624614 7.504001 8.330747 8.026406 0.000000 4.448950 4.225570 2.905492 5.317866 2.765578 4.335535 5.361307 2.220957 4.809020 5.757623 6.298448 1.104229 3.505785 7.167299 4.513649 3.269093 6.265141 2.154770 2.865783 4.882395 4.496595 6.335314 5.613010 2.500370 4.886983 5.117752 6.662595 6.205861 6.835791 6.494876 1.780672 0.000000 5.177720 4.622405 2.823471 5.639950 3.356185 4.272205 5.296949 2.201091 5.537898 6.442404 6.867410 1.107856 2.844399 7.934974 4.521275 2.600685 6.486148 2.822651 3.915253 4.488361 4.783137 6.280721 5.234883 3.098141 5.913157 5.972339 7.241273 7.055797 7.378539 6.795498 1.786657 1.789029 0.000000 7.270639 5.391715 2.889073 5.322185 4.329379 2.759663 4.214166 2.219441 6.785766 5.738419 7.975805 3.505547 1.103839 9.319393 5.594731 3.239349 6.253928 4.842144 4.500126 2.163919 2.890366 4.599850 4.500530 2.502416 6.912095 5.167773 5.984933 6.743702 7.945366 8.091717 3.703862 4.382953 3.884202 0.000000 6.882620 5.330524 2.821592 5.654007 4.264939 3.377056 4.623820 2.200128 6.705864 6.441193 7.882987 2.837874 1.107803 9.224543 5.227290 2.589010 6.492130 4.432693 4.777487 2.891087 3.949024 5.276247 4.535849 3.097411 7.060823 6.006198 6.875229 7.363898 8.048134 7.795439 3.108327 3.881698 2.709865 1.788838 0.000000 7.500110 6.117294 3.542007 6.442673 4.773723 4.084042 5.573959 2.197023 7.340557 6.866851 8.686654 2.705105 1.105974 9.907725 6.289624 3.795814 7.429400 4.916214 4.907361 3.747482 4.195720 6.153642 5.789499 2.544259 7.448306 6.171137 7.307719 7.753014 8.857101 8.791866 2.406976 3.704706 3.125406 1.781499 1.786843 0.000000 0.989634 2.721527 4.082958 4.192772 2.652115 5.156355 5.171961 4.783069 2.033400 4.696636 3.267545 4.431218 6.250154 3.749682 3.032026 4.293359 4.685296 2.018919 2.900888 6.117663 5.419330 6.171596 5.354123 4.969108 2.349337 4.604285 5.793599 4.550453 4.142676 3.553904 5.360052 3.600643 4.526987 6.827417 6.432990 6.872962 0.000000 3.348239 4.299264 6.750513 4.729995 5.312463 7.011114 6.271927 7.846876 2.855172 4.584955 2.198557 8.041770 9.249402 1.107148 4.807880 7.109920 4.529622 5.456559 5.209272 8.075748 7.034675 6.806602 6.630481 7.756197 2.616312 5.070737 5.353568 3.648828 2.534287 3.110476 8.996889 7.292182 8.264420 9.450049 9.529856 10.039418 4.012721 0.000000 2.535314 4.276192 6.683480 5.157109 5.246670 7.250080 6.570596 7.770141 2.807854 5.488319 2.184415 7.693187 9.169131 1.102477 4.437623 6.806143 4.954588 5.075678 5.427845 8.263173 7.498388 7.301049 6.678244 7.893005 3.104281 5.935244 6.381119 4.785716 3.095246 2.542992 8.672218 6.927701 7.707944 9.542276 9.285224 9.944998 3.348377 1.787116 0.000000 3.880901 4.789611 7.384735 5.177313 6.078759 7.611444 6.620514 8.660453 3.528327 5.433934 2.197472 8.849807 9.959263 1.105575 4.923332 7.501816 4.638999 6.182389 6.267614 8.587328 7.852483 7.130650 6.715572 8.764484 3.809814 6.147623 6.087572 4.635327 2.532933 2.522974 9.881496 8.201484 8.868396 10.164740 10.058203 10.839759 4.783970 1.787510 1.793617 0.000000 C13H26O 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 0 172.13849999999996 AuxInfo=1/0/N:14,12,13,10,11,7,6,5,8,4,3,2,9,1/E:(2,3)/rA:40OCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2s3;s3;s4s6;s3;s1s2;s4;s9;s8;s8;s11;s2;s3;s4;s5;s5;s6;s6;s7;s7;s8;s9;s10;s10;s10;s11;s11;s12;s12;s12;s13;s13;s13;s1;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0906627 0.3629479 0.2941883 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= 9316 NPrTT= 45522 LenC2= 8716 LenP2D= 28666. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.24D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -584.982872313319 -585.096740733422 -0.113868420102 -585.388194896468 -0.291454163047 -585.391590493938 -0.003395597470 -585.396127984468 -0.004537490529 -585.396245125206 -0.000117140739 -585.396255599040 -0.000010473833 -585.396571341624 -0.000315742584 -585.396571602209 -0.000000260585 -585.396571649415 -0.000000047206 -585.396571693402 -0.000000043987 -585.396571694101 -0.000000000699 -585.396571694156 -0.000000000055 -585.396571694150 0.000000000007 -585.396571694 14 5.821278016937e+02 -3.345192337783e+03 1.184913309896e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378942. IVT= 131854 IEndB= 131854 NGot= 939524096 MDV= 767739587 LenX= 767739587 LenY= 767702282 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= 18528 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= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175258596. 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= 18528 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= 7.62D-15 1.00D-09 XBig12= 1.21D+02 1.78D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 7.62D-15 1.00D-09 XBig12= 7.02D+00 2.52D-01. 120 vectors produced by pass 2 Test12= 7.62D-15 1.00D-09 XBig12= 1.61D-02 8.12D-03. 120 vectors produced by pass 3 Test12= 7.62D-15 1.00D-09 XBig12= 2.10D-06 9.60D-05. 43 vectors produced by pass 4 Test12= 7.62D-15 1.00D-09 XBig12= 8.51D-11 1.54D-06. 3 vectors produced by pass 5 Test12= 7.62D-15 1.00D-09 XBig12= 4.95D-15 6.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 526 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.176 -1.684 139.841 -0.421 -0.622 116.950 222.347 -1.174 221.784 2.353 1.956 212.524 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2596.100S Fri Feb 2 01:34:18 2018 -18.74636 -9.93799 -9.89843 -9.89675 -9.89489 -9.89298 -9.88750 -9.88540 -9.88341 -9.88329 -9.87969 -9.87876 -9.87765 -9.86863 -0.91277 -0.75982 -0.72231 -0.69517 -0.66735 -0.66321 -0.61479 -0.60816 -0.58704 -0.54465 -0.53172 -0.51160 -0.49074 -0.47247 -0.45328 -0.43017 -0.40120 -0.39028 -0.38681 -0.37818 -0.37173 -0.36662 -0.36048 -0.35182 -0.34524 -0.33766 -0.33344 -0.32760 -0.31736 -0.30191 -0.29885 -0.29574 -0.28945 -0.28773 -0.28321 -0.28064 -0.27362 -0.26475 -0.26127 -0.24906 -0.24343 -0.20506 0.04281 0.07697 0.08280 0.08908 0.09712 0.09990 0.10685 0.11499 0.11631 0.12451 0.13007 0.13201 0.13472 0.14429 0.14867 0.15163 0.16117 0.16268 0.16545 0.17162 0.17364 0.17807 0.18062 0.18495 0.18658 0.19859 0.20053 0.20202 0.20660 0.21354 0.21814 0.22383 0.23130 0.23576 0.23795 0.24044 0.25111 0.26459 0.27100 0.28608 0.28899 0.29345 0.29846 0.30427 0.31343 0.32299 0.33242 0.33938 0.34936 0.35534 0.36558 0.37027 0.37456 0.38546 0.39621 0.40262 0.40937 0.42054 0.43415 0.44356 0.45762 0.47197 0.47434 0.48221 0.49575 0.49964 0.51468 0.52157 0.52869 0.54380 0.55700 0.58047 0.59143 0.61134 0.64694 0.68661 0.70941 0.74394 0.75165 0.80227 0.81727 0.85639 0.86009 0.88862 0.90818 0.91766 0.94377 0.94998 0.97538 0.99776 1.00482 1.01501 1.03778 1.04322 1.05667 1.06243 1.08803 1.09489 1.10004 1.10315 1.11412 1.12404 1.13092 1.14277 1.14651 1.14881 1.17083 1.19685 1.19961 1.23117 1.23985 1.26368 1.27376 1.29130 1.32174 1.34976 1.37183 1.40133 1.48852 1.53877 1.58286 1.72235 22.45043 22.54858 22.56530 22.61744 22.62440 22.64642 22.65085 22.66980 22.68350 22.68918 22.69702 22.71905 22.74086 41.53582 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 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 H -0.461096 -0.010125 0.028259 -0.076408 -0.574124 -0.479939 -0.462990 -0.040570 -0.105439 -0.778949 -0.388744 -0.739746 -0.741537 -0.710989 0.210021 0.191716 0.211111 0.191240 0.203818 0.210528 0.200659 0.194321 0.200366 0.194833 0.186222 0.222455 0.215224 0.219832 0.204217 0.211870 0.210398 0.222114 0.208964 0.226773 0.207184 0.209047 0.330624 0.196911 0.253070 0.208877 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 O C C C C C C C C C C C C C -0.130472 0.199896 0.219975 0.134704 -0.179067 -0.068752 -0.068302 0.154263 0.080782 -0.121438 0.027343 -0.098269 -0.098533 -0.052130 0.00000 5.79718059e-01 4.19258025e-01 3.27100821e-01 1.67175931e+02 -1.68421536e+00 1.39841471e+02 -4.21383552e-01 -6.22340978e-01 1.16950353e+02 -12.2313 -9.9398 -0.0007 -0.0006 -0.0005 7.8071 44.4001 47.8322 67.7689 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 44.1790 47.6676 67.3215 76.7721 99.4213 125.1373 176.9220 193.4391 195.8379 206.6045 222.3851 232.7189 243.0703 265.7289 283.9246 296.1045 322.4583 353.1492 368.8237 398.2721 419.5108 439.4834 454.7171 487.3080 500.9664 540.9864 627.8244 761.1934 772.2064 799.5204 827.1243 860.0194 876.1852 914.8710 916.8099 928.5680 934.7192 940.4852 955.6642 975.7662 998.1426 1014.6762 1034.3016 1058.9739 1062.6265 1077.2417 1093.4361 1100.1794 1106.4117 1124.7970 1152.0285 1158.5521 1171.0009 1177.5007 1219.0076 1222.3646 1229.5567 1244.7089 1269.8073 1282.4653 1291.3982 1305.5308 1309.6591 1313.1057 1324.0369 1329.4233 1330.9424 1337.4819 1349.2927 1357.8554 1362.1231 1374.1709 1379.0322 1388.1337 1395.6936 1396.3999 1451.9846 1457.4234 1460.7999 1468.3445 1469.9018 1470.5941 1477.6281 1483.0703 1485.6871 1487.1798 1489.2322 1495.1288 2921.1797 2925.4376 2942.6877 2948.1046 2956.3158 2958.0593 2966.3821 2969.0422 2972.5514 2975.9879 2977.7998 2981.0036 2987.1516 3018.4264 3020.1796 3036.8356 3041.5425 3057.3235 3064.7787 3064.8433 3067.0258 3072.3211 3073.6294 3080.3643 3100.9897 3574.1777 2.6910 2.8619 2.2065 2.8229 2.9719 2.4355 1.7782 1.4887 1.3514 1.2102 1.4852 1.7418 1.7888 1.9900 1.4372 2.5641 2.7371 1.8979 2.6970 2.2649 2.6453 2.5082 2.6231 2.3361 3.0247 2.4210 2.2411 1.4975 2.2289 2.1036 1.9036 2.5689 1.9446 1.2887 1.7759 2.2545 1.7861 1.6972 1.4359 1.7003 1.6860 1.7630 2.7016 1.7576 1.6764 1.9051 1.8308 2.0351 1.7534 1.7318 2.2427 2.0853 1.7650 2.0273 1.4431 1.3773 1.3520 1.3317 1.2624 1.1555 1.2981 1.2301 1.3406 1.4703 1.3777 1.4135 1.4947 1.3895 1.3766 1.4350 1.4226 1.5147 1.2217 1.2877 1.2147 1.2081 1.0793 1.0803 1.0781 1.0539 1.0825 1.0509 1.0451 1.0557 1.0554 1.0539 1.0546 1.0468 1.0798 1.0814 1.0723 1.0815 1.0728 1.0661 1.0641 1.0367 1.0371 1.0475 1.0386 1.0644 1.0664 1.0962 1.0986 1.0984 1.0988 1.0989 1.0984 1.0983 1.0993 1.0989 1.0986 1.0978 1.0992 1.0657 0.0031 0.0038 0.0059 0.0098 0.0173 0.0225 0.0328 0.0328 0.0305 0.0304 0.0433 0.0556 0.0623 0.0828 0.0683 0.1325 0.1677 0.1395 0.2162 0.2117 0.2743 0.2854 0.3196 0.3268 0.4472 0.4175 0.5205 0.5112 0.7831 0.7923 0.7673 1.1195 0.8796 0.6355 0.8795 1.1453 0.9195 0.8845 0.7726 0.9538 0.9897 1.0695 1.7028 1.1613 1.1153 1.3025 1.2896 1.4513 1.2647 1.2909 1.7537 1.6491 1.4259 1.6561 1.2635 1.2125 1.2042 1.2156 1.1993 1.1197 1.2755 1.2353 1.3548 1.4937 1.4230 1.4719 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