Gaussian 09 GINC-KIMIK2067 CBGUSER 000287202 EM64L-G09RevD.01 15-Apr-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 200.14859999999993 0 1 AuxInfo=1/0/N:11,12,15,13,14,7,6,4,9,10,8,5,16,3,1,2/E:(1,2)/CRV:4.3,9.3,13.3,16.1/rA:36OO1CCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5301.inp" -scrdir="/scratch/" chk=000287202.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287202 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 36 16 4 5 11 12 6 7 17 6 9 18 19 20 8 21 22 9 10 23 13 14 16 24 25 26 27 28 29 30 15 31 15 32 33 34 35 1.3806 0.9927 1.2074 1.5781 1.5836 1.5193 1.5294 1.5589 1.5362 1.0933 1.5592 1.5068 1.093 1.0915 1.0943 1.5538 1.1063 1.1055 1.5245 1.5479 1.1235 1.3383 1.5398 1.511 1.1218 1.0962 1.0958 1.0965 1.0957 1.0958 1.0952 1.4993 1.0887 1.5359 1.1063 1.1099 1.1117 1.1101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 4 4 4 5 5 11 3 3 3 6 6 7 3 3 3 6 6 9 4 4 4 5 5 19 4 4 4 8 8 21 7 7 7 9 9 10 5 5 8 8 8 8 14 14 16 3 3 3 25 25 26 3 3 3 28 28 29 9 9 15 10 10 10 15 15 32 13 13 13 14 14 34 1 1 2 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 36 5 11 12 11 12 12 6 7 17 7 17 17 6 9 18 9 18 18 5 19 20 19 20 20 8 21 22 21 22 22 9 10 23 10 23 23 8 13 13 14 16 24 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 15 32 33 32 33 33 14 34 35 34 35 35 2 10 10 112.9877 84.9428 118.6068 112.4062 117.8278 112.3875 109.0297 88.1169 110.9709 116.4393 108.711 117.2635 112.8747 87.9105 108.216 116.899 108.8345 117.1716 114.653 86.4195 116.8934 114.4332 116.7864 114.0967 107.4005 111.0978 109.7575 109.7571 111.0132 109.2516 105.8236 113.0429 112.0919 107.6704 109.3588 106.3572 108.0246 114.1896 123.3804 122.4162 109.7438 109.691 109.252 109.3391 109.482 109.3186 113.0793 111.0626 110.9914 107.2097 106.4784 107.7393 111.0991 111.0094 112.6965 107.5071 107.1128 107.1568 123.8728 121.5591 114.5389 111.0308 110.3393 109.5278 109.9262 109.91 105.9822 114.0698 108.255 109.6624 109.6589 109.1507 105.7081 119.2574 109.4948 131.2478 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D126 D127 D128 D129 36 36 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 11 11 11 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 9 9 9 18 18 18 3 3 6 6 18 18 4 4 4 21 21 21 22 22 22 7 7 10 10 23 23 7 7 7 9 9 9 23 23 23 5 5 8 8 8 8 8 16 16 16 24 24 24 8 8 14 14 24 24 9 9 9 31 31 31 10 10 10 32 32 32 33 33 33 1 1 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 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 10 6 7 17 6 7 17 6 7 17 6 9 18 6 9 18 6 9 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 4 19 20 4 19 20 4 19 20 8 13 8 13 8 13 9 10 23 9 10 23 9 10 23 5 13 5 13 5 13 14 16 24 14 16 24 14 16 24 15 31 15 31 15 32 33 15 32 33 15 32 33 1 2 1 2 1 2 14 34 35 14 34 35 13 34 35 13 34 35 13 34 35 0.0537 -179.9274 26.2303 -83.1073 145.9343 145.2783 35.9406 -95.0177 -85.9235 164.7388 33.7805 -26.2279 82.9248 -145.8245 -146.0172 -36.8645 94.3862 85.9448 -164.9025 -33.6518 -53.647 66.9328 -173.2339 46.3935 166.9733 -73.1935 176.0091 -63.411 56.4222 166.0858 -74.3375 45.8707 72.2607 -168.1626 -47.9544 -60.281 59.2957 179.5039 -26.6169 -144.9481 88.2737 84.9097 -33.4214 -160.1997 -145.5784 96.0905 -30.6878 59.419 -63.7404 -179.6444 -35.8977 -159.057 85.0389 -167.7967 69.0439 -46.8601 26.521 144.9524 -88.6941 -82.0246 36.4068 162.7603 145.8715 -95.6971 30.6564 -62.7053 115.9716 31.4062 -149.9169 164.8332 -16.4898 -23.1848 -147.3386 93.99 99.2504 -24.9034 -143.5748 -144.4184 91.4277 -27.2437 25.7428 -152.9485 151.3795 -27.3117 -92.2019 89.1068 -179.4125 -59.2707 60.5423 54.4049 174.5467 -65.6403 -60.9506 59.1912 179.0042 -174.4104 3.5159 4.1599 -177.9138 -60.5627 177.301 61.003 179.0817 56.9454 -59.3526 59.3424 -62.7939 -179.0919 112.5744 -67.4036 -127.0376 52.9844 -7.1978 172.8241 -8.5373 113.8286 -131.2992 173.4052 -64.229 50.6432 36.5336 -85.06 159.5742 158.9098 37.3163 -78.0496 -84.8082 153.5983 38.2325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 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 36 36 36 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= 46756 LenC2= 8788 LenP2D= 29764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.99D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00327 0.00366 0.00479 0.00531 0.00673 0.00960 0.01483 0.01804 0.01900 0.02090 0.02633 0.02798 0.02908 0.03005 0.03048 0.03220 0.03443 0.03722 0.03893 0.04197 0.04296 0.04454 0.04583 0.04872 0.04997 0.05047 0.05160 0.05331 0.05416 0.05575 0.05642 0.05720 0.05915 0.05936 0.06170 0.06410 0.06649 0.07413 0.07962 0.08114 0.08269 0.08798 0.09086 0.09469 0.09956 0.10603 0.11084 0.12819 0.13063 0.15311 0.15974 0.15992 0.16009 0.16020 0.16092 0.16142 0.16394 0.16490 0.17181 0.19451 0.20864 0.21568 0.22136 0.22523 0.23619 0.24850 0.25119 0.26285 0.27205 0.27330 0.27669 0.28395 0.29103 0.29749 0.30568 0.30964 0.31257 0.31493 0.31684 0.32398 0.32553 0.32621 0.32839 0.33044 0.33096 0.33347 0.34096 0.34153 0.34170 0.34197 0.34273 0.34377 0.34452 0.34547 0.34831 0.34961 0.35082 0.48074 0.49097 0.55374 0.91101 RFO step: Lambda=-1.53353810D-08. 1 2 3 0.00812476 0.00012240 0.00000002 0.00009201 0.00000088 0.00000087 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 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 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 D126 D127 D128 D129 2.65734 1.88290 2.36606 2.99906 3.02883 2.90647 2.92134 2.97136 2.92617 2.08757 2.97665 2.86544 2.08592 2.08310 2.08083 2.96483 2.09419 2.08999 2.90221 2.92432 2.09720 2.56982 2.95361 2.86597 2.09192 2.08327 2.09262 2.09223 2.09164 2.09238 2.08595 2.86915 2.07822 2.92215 2.08946 2.09203 2.10008 2.09529 1.90193 1.48243 2.08167 1.95753 2.06436 1.95431 1.89619 1.53091 1.93884 2.03700 1.90407 2.06506 1.94979 1.51966 1.90370 2.04088 1.91117 2.07697 1.96466 1.50718 2.05204 1.96848 2.05198 1.96311 1.89809 1.94425 1.91087 1.91846 1.92819 1.89599 1.86434 1.95373 1.97905 1.85695 1.93465 1.87588 1.85613 1.99021 2.15468 2.13770 1.91949 1.94327 1.92472 1.89815 1.89092 1.88611 1.97331 1.92968 1.92425 1.88664 1.86782 1.87862 1.92931 1.92409 1.97198 1.87817 1.87985 1.87709 2.16440 2.07867 2.03976 1.93440 1.92217 1.88916 1.92356 1.91585 1.87751 1.96707 1.90698 1.92027 1.91887 1.90354 1.84305 2.11872 1.94757 2.21628 -0.01682 3.08957 0.48055 -1.43239 2.58816 2.56984 0.65690 -1.60573 -1.46874 2.90150 0.63887 -0.47989 1.43357 -2.59581 -2.58553 -0.67208 1.58173 1.47267 -2.89706 -0.64325 -0.93077 1.18722 -3.02071 0.82778 2.94577 -1.26216 3.08004 -1.08515 0.99010 2.89365 -1.31517 0.78561 1.26125 -2.94757 -0.84679 -1.05092 1.02344 3.12422 -0.48871 -2.57150 1.48139 1.45811 -0.62468 -2.85498 -2.57103 1.62936 -0.60093 1.07355 -1.06436 -3.10716 -0.58563 -2.72353 1.51685 -2.90177 1.24352 -0.79929 0.48376 2.56661 -1.49160 -1.42229 0.66056 2.88554 2.56688 -1.63345 0.59152 -1.11828 1.98683 0.51765 -2.66043 2.86969 -0.30840 -0.46485 -2.66951 1.57953 1.66306 -0.54160 -2.57575 -2.58048 1.49804 -0.53611 0.50386 -2.60164 2.73247 -0.37303 -1.52910 1.64858 3.09233 -1.08561 1.00798 0.87761 2.98285 -1.20674 -1.15622 0.94902 3.04261 -3.07250 0.03970 0.02958 -3.14140 -1.08173 3.06827 1.02015 3.06923 0.93604 -1.11208 1.02313 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0.00026 -0.00012 0.00118 0.00041 0.00002 0.00138 0.00061 0.00022 -0.00039 -0.00035 -0.00012 -0.00009 -0.00031 -0.00019 0.00027 0.00160 0.00172 0.00218 -0.00035 -0.00022 0.00024 -0.03204 -0.03030 -0.03348 -0.03175 -0.03102 -0.02928 0.00112 0.00133 0.00114 0.00109 0.00130 0.00111 -0.00052 -0.00061 -0.00057 -0.00027 -0.00036 -0.00033 -0.00071 -0.00080 -0.00076 2.65719 1.88301 2.36617 2.99907 3.02883 2.90649 2.92136 2.97134 2.92623 2.08756 2.97667 2.86545 2.08591 2.08310 2.08082 2.96480 2.09411 2.09018 2.90213 2.92521 2.09723 2.56979 2.95316 2.86574 2.09169 2.08326 2.09261 2.09222 2.09163 2.09238 2.08594 2.86909 2.07823 2.92216 2.08958 2.09194 2.10008 2.09531 1.90176 1.48243 2.08167 1.95751 2.06436 1.95437 1.89617 1.53093 1.93867 2.03706 1.90412 2.06512 1.94976 1.51968 1.90387 2.04095 1.91105 2.07695 1.96457 1.50718 2.05210 1.96839 2.05197 1.96308 1.89813 1.94429 1.91092 1.91819 1.92817 1.89626 1.86427 1.95381 1.97882 1.85753 1.93457 1.87593 1.85576 1.99027 2.15480 2.13752 1.91881 1.94182 1.92425 1.89866 1.89244 1.88680 1.97329 1.92970 1.92422 1.88667 1.86783 1.87863 1.92927 1.92408 1.97202 1.87817 1.87986 1.87710 2.16438 2.07864 2.03981 1.93461 1.92244 1.88897 1.92321 1.91631 1.87709 1.96721 1.90689 1.92017 1.91901 1.90349 1.84298 2.11879 1.94866 2.21517 -0.01661 3.09137 0.48051 -1.43247 2.58821 2.56980 0.65682 -1.60568 -1.46884 2.90136 0.63886 -0.47984 1.43351 -2.59578 -2.58549 -0.67214 1.58176 1.47269 -2.89714 -0.64324 -0.93145 1.18657 -3.02137 0.82710 2.94511 -1.26283 3.07942 -1.08575 0.98949 2.89343 -1.31543 0.78538 1.26102 -2.94784 -0.84703 -1.05119 1.02314 3.12395 -0.48866 -2.57146 1.48139 1.45800 -0.62480 -2.85513 -2.57109 1.62930 -0.60103 1.07362 -1.06432 -3.10691 -0.58554 -2.72348 1.51711 -2.90177 1.24348 -0.79912 0.48372 2.56664 -1.49155 -1.42251 0.66042 2.88542 2.56693 -1.63333 0.59167 -1.11778 1.98756 0.51818 -2.65966 2.87001 -0.30783 -0.46463 -2.66906 1.58019 1.66335 -0.54108 -2.57501 -2.58014 1.49862 -0.53531 0.50332 -2.60242 2.73162 -0.37413 -1.53041 1.64703 3.09337 -1.08535 1.00786 0.87879 2.98326 -1.20672 -1.15484 0.94963 3.04283 -3.07289 0.03935 0.02946 -3.14149 -1.08204 3.06808 1.02042 3.07083 0.93776 -1.10990 1.02278 -1.11029 3.12524 2.57087 -0.60660 -1.59602 1.50969 0.45561 -2.72187 -0.20835 1.93057 -2.33693 2.96200 -1.18226 0.83342 0.72173 -1.41038 2.85970 2.85435 0.72224 -1.29086 -1.36440 2.78667 0.77357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.051501 0.008125 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -6.748061e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 36 16 4 5 11 12 6 7 17 6 9 18 19 20 8 21 22 9 10 23 13 14 16 24 25 26 27 28 29 30 15 31 15 32 33 34 35 1.4062 0.9964 1.2521 1.587 1.6028 1.538 1.5459 1.5724 1.5485 1.1047 1.5752 1.5163 1.1038 1.1023 1.1011 1.5689 1.1082 1.106 1.5358 1.5475 1.1098 1.3599 1.563 1.5166 1.107 1.1024 1.1074 1.1072 1.1069 1.1072 1.1038 1.5183 1.0997 1.5463 1.1057 1.1071 1.1113 1.1088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 4 4 4 5 5 11 3 3 3 6 6 7 3 3 3 6 6 9 4 4 4 5 5 19 4 4 4 8 8 21 7 7 7 9 9 10 5 5 8 8 8 8 14 14 16 3 3 3 25 25 26 3 3 3 28 28 29 9 9 15 10 10 10 15 15 32 13 13 13 14 14 34 1 1 2 1 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 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 36 5 11 12 11 12 12 6 7 17 7 17 17 6 9 18 9 18 18 5 19 20 19 20 20 8 21 22 21 22 22 9 10 23 10 23 23 8 13 13 14 16 24 16 24 24 25 26 27 26 27 27 28 29 30 29 30 30 15 31 31 15 32 33 32 33 33 14 34 35 34 35 35 2 10 10 108.9724 84.9368 119.2708 112.1584 118.279 111.9739 108.6437 87.7145 111.0872 116.7115 109.0952 118.3194 111.7148 87.0701 109.074 116.9338 109.5018 119.0014 112.5665 86.355 117.5732 112.7854 117.5695 112.4781 108.7524 111.3972 109.4846 109.9199 110.477 108.6325 106.819 111.9403 113.3912 106.3953 110.8475 107.4802 106.3482 114.0306 123.4538 122.4812 109.9788 111.3412 110.2781 108.7563 108.3416 108.0661 113.0625 110.5628 110.2511 108.0967 107.0181 107.6372 110.5416 110.2421 112.9862 107.6114 107.7074 107.5493 124.0109 119.0992 116.8698 110.833 110.1324 108.2407 110.2119 109.7699 107.5733 112.7046 109.2616 110.0232 109.9432 109.0646 105.5991 121.3939 111.5874 126.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D125 D126 D127 D128 36 36 5 5 5 11 11 11 12 12 12 4 4 4 11 11 11 12 12 12 4 4 4 5 5 5 12 12 12 4 4 4 5 5 5 11 11 11 3 3 3 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 9 9 9 18 18 18 3 3 6 6 18 18 4 4 4 21 21 21 22 22 22 7 7 10 10 23 23 7 7 7 9 9 9 23 23 23 5 5 8 8 8 8 8 16 16 16 24 24 24 8 8 14 14 24 24 9 9 9 31 31 31 10 10 10 32 32 32 33 33 1 1 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 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 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 15 15 15 15 15 2 10 6 7 17 6 7 17 6 7 17 6 9 18 6 9 18 6 9 18 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 5 19 20 5 19 20 5 19 20 8 21 22 8 21 22 8 21 22 4 19 20 4 19 20 4 19 20 8 13 8 13 8 13 9 10 23 9 10 23 9 10 23 5 13 5 13 5 13 14 16 24 14 16 24 14 16 24 15 31 15 31 15 32 33 15 32 33 15 32 33 1 2 1 2 1 2 14 34 35 14 34 35 13 34 35 13 34 35 13 34 -0.9638 177.0194 27.5334 -82.07 148.2906 147.2412 37.6378 -92.0016 -84.1529 166.2438 36.6043 -27.4956 82.1375 -148.7291 -148.1402 -38.5071 90.6263 84.3779 -165.9891 -36.8557 -53.3292 68.0229 -173.0739 47.4282 168.7803 -72.3165 176.4731 -62.1748 56.7284 165.7939 -75.3539 45.0119 72.2643 -168.8835 -48.5177 -60.2136 58.6386 179.0045 -28.0008 -147.3361 84.8774 83.5438 -35.7915 -163.578 -147.3091 93.3556 -34.4309 61.5097 -60.9831 -178.0272 -33.5541 -156.0469 86.909 -166.2589 71.2483 -45.7958 27.7171 147.0558 -85.4624 -81.4913 37.8474 165.3292 147.0714 -93.5899 33.8919 -64.0725 113.8368 29.6591 -152.4316 164.4208 -17.6698 -26.6337 -152.9516 90.5004 95.2863 -31.0317 -147.5796 -147.8509 85.8312 -30.7168 28.8692 -149.063 156.5591 -21.3732 -87.611 94.4567 177.1776 -62.201 57.7529 50.2833 170.9048 -69.1413 -66.2468 54.3747 174.3286 -176.0413 2.2748 1.6951 -179.9888 -61.9785 175.7987 58.45 175.8542 53.6314 -63.7174 58.621 -63.6018 179.0494 149.1357 -33.0195 -89.527 88.3177 27.8815 -154.2737 -12.0016 110.5375 -133.9618 169.6479 -67.8131 47.6877 41.3815 -80.7743 163.8814 163.5579 41.4021 -73.9422 -78.1336 159.7106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:11,12,15,13,14,7,6,4,9,10,8,5,16,3,1,2/E:(1,2)/CRV:4.3,9.3,13.3,16.1/rA:36OO1CCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234531 0.000000 5.449173 5.991014 0.000000 4.883478 5.139629 1.578146 0.000000 5.686783 5.684058 1.583634 2.134908 0.000000 5.806603 5.532852 2.181528 1.558911 1.559241 0.000000 3.403284 3.658781 2.566316 1.536247 2.820749 2.515310 0.000000 3.389809 3.151648 3.029361 2.548129 2.545062 2.747955 1.553834 0.000000 4.657166 4.539079 2.504060 2.763136 1.506828 2.493746 2.567696 1.524535 0.000000 2.362531 2.479276 4.107337 3.847536 3.820454 4.275384 2.572887 1.547949 2.506967 0.000000 4.938389 5.968669 1.519283 2.663596 2.657522 3.564403 2.981926 3.320885 2.901002 3.835907 0.000000 6.875968 7.467374 1.529441 2.582592 2.586904 2.926662 3.914062 4.518338 3.861575 5.636067 2.482479 0.000000 5.153641 5.010013 3.532960 4.071372 2.506118 3.718101 3.784389 2.510523 1.338304 2.840356 3.580331 4.762884 0.000000 3.498746 3.046720 5.071927 5.013787 4.395146 5.056917 3.921989 2.525367 2.892287 1.539790 4.827828 6.557899 2.546589 0.000000 4.730185 4.517265 4.758382 5.126635 3.907459 4.953468 4.429488 2.992879 2.505087 2.535229 4.502819 6.098357 1.499263 1.535903 0.000000 1.380569 1.207402 5.148806 4.507962 5.010663 5.091452 2.996833 2.501126 3.838363 1.511038 4.922131 6.649569 4.302681 2.489014 3.858845 0.000000 5.364440 5.728910 2.285222 1.093282 3.116424 2.277480 2.204782 3.510541 3.856335 4.723704 3.280708 2.769124 5.161461 5.993430 6.194978 5.161356 0.000000 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5.202490 2.990959 2.752102 3.371832 2.718685 3.939428 3.889457 2.290278 3.876794 3.040187 2.313735 0.000000 2.360025 3.320322 3.906760 3.953858 3.959825 4.638902 2.820609 2.190807 2.793855 1.121779 3.235009 5.383675 3.030160 2.186661 2.775646 2.159431 4.780943 4.790054 4.768394 5.691802 2.470605 3.537168 3.107733 0.000000 4.019007 5.097784 2.194437 2.931732 2.873485 3.807320 2.670690 2.705016 2.520284 2.869743 1.096187 3.465213 3.067257 3.869082 3.697514 3.993674 3.694645 3.610300 4.419612 4.646049 2.283512 3.739708 3.819126 2.160773 0.000000 5.019633 6.334623 2.169249 2.996178 3.582269 4.201284 3.306113 4.012364 3.880840 4.421981 1.095800 2.762132 4.626719 5.586979 5.436546 5.270214 3.277744 4.240201 5.054962 4.745781 2.751386 4.249401 5.052950 3.721631 1.764427 0.000000 5.762867 6.799159 2.168856 3.591785 3.034766 4.221723 4.001591 4.087928 3.325702 4.496204 1.096458 2.704249 3.662181 5.234450 4.609080 5.724773 4.222808 3.310972 5.090590 4.743389 3.766964 5.090050 5.111006 3.821030 1.756617 1.770638 0.000000 7.497805 8.137572 2.178576 3.527979 2.943256 3.670392 4.734856 5.094269 4.166838 6.097858 2.739489 1.095677 4.799522 6.847285 6.157315 7.260209 3.843695 2.780728 4.735472 3.568216 4.907989 5.644314 5.821884 5.757934 3.742546 3.134721 2.501225 0.000000 7.008126 7.834655 2.177514 2.956174 3.535576 3.688225 4.222060 5.099704 4.673279 6.110115 2.730195 1.095759 5.618260 7.189408 6.855809 6.981252 2.792836 3.855126 4.754028 3.593634 4.228640 4.964702 5.844555 5.747419 3.768027 2.555041 3.033780 1.767352 0.000000 7.471996 7.803248 2.197993 2.759955 2.777081 2.676376 4.254472 4.864175 4.224414 6.164963 3.460564 1.095167 5.194900 7.040557 6.603574 7.117813 2.802960 2.837775 3.721762 2.195534 4.692805 4.905683 5.342607 6.084860 4.347634 3.771319 3.730938 1.762406 1.762973 0.000000 6.194313 6.091426 3.847552 4.660869 2.757836 4.137461 4.655778 3.511496 2.121652 3.911362 3.932222 4.809897 1.088685 3.514520 2.188330 5.386426 5.725185 2.527568 4.365926 4.816916 5.081094 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2.817896 4.314397 5.148742 4.077643 1.788852 0.000000 6.502141 6.845262 2.184078 3.622921 3.060430 4.248738 4.054412 4.199416 3.393599 4.738467 1.107160 2.718379 3.709837 5.434813 4.720807 6.011893 4.251593 3.303287 5.155571 4.705197 3.781175 5.138236 5.188555 4.168317 1.776396 1.787458 0.000000 8.248617 7.963889 2.194481 3.550179 2.960781 3.663560 4.770605 5.155997 4.208654 6.254138 2.753669 1.106850 4.842661 6.956401 6.241962 7.449440 3.887213 2.800355 4.740369 3.485977 4.926730 5.679423 5.826193 6.027121 3.764462 3.134198 2.499702 0.000000 7.919897 7.617122 2.190950 2.975920 3.565566 3.688760 4.261854 5.168659 4.722923 6.272694 2.736220 1.107241 5.669301 7.317057 6.945904 7.195421 2.821915 3.901472 4.765556 3.520927 4.266678 4.995878 5.847933 6.006507 3.779196 2.535263 3.038456 1.786813 0.000000 8.227468 7.489246 2.222844 2.777518 2.807193 2.656769 4.285245 4.907110 4.267260 6.273357 3.494577 1.103835 5.255016 7.113429 6.689205 7.248686 2.847178 2.903769 3.697441 2.094676 4.722096 4.935008 5.314223 6.294743 4.389831 3.787365 3.755652 1.785159 1.783674 0.000000 6.270236 6.114771 3.827832 4.661428 2.747857 4.169532 4.647023 3.533721 2.124469 3.958813 3.908236 4.798200 1.099748 3.546006 2.241423 5.436596 5.738702 2.477408 4.446592 4.839006 5.006214 5.564685 4.017365 4.056716 3.629055 5.010349 3.690091 4.589707 5.730055 5.219922 0.000000 2.939886 3.570730 6.097749 6.010649 5.464669 6.142409 4.795066 3.509502 3.952566 2.203434 5.756039 7.606908 3.485434 1.105693 2.189782 2.698651 6.944211 6.028465 5.890033 7.216156 4.828266 5.177970 3.758459 2.542571 4.740640 6.478797 6.141175 7.876938 8.196308 8.123147 4.394904 0.000000 3.704840 3.112914 5.578370 5.284486 4.604840 5.037468 4.237121 2.750531 3.178927 2.179839 5.701972 7.033164 2.954857 1.107054 2.185129 2.752629 6.252008 5.136931 4.561431 6.065428 4.678841 4.504519 2.530002 3.084928 4.875756 6.538891 6.165747 7.382874 7.756085 7.325344 3.900083 1.785294 0.000000 4.610700 5.290561 5.107240 5.655114 4.505332 5.714992 4.923831 3.688624 3.193747 2.982046 4.547025 6.423763 2.157185 2.190542 1.111315 4.282955 6.688599 4.755384 5.829372 6.656558 4.887452 5.731245 4.329066 2.773199 3.685635 5.431894 4.520817 6.380961 7.090888 7.075446 2.638058 2.421972 3.083441 0.000000 5.314975 5.359454 5.706570 6.067931 4.635220 5.686105 5.415374 3.913012 3.324824 3.499521 5.591810 6.978234 2.165046 2.177294 1.108779 4.668539 7.158218 4.717526 5.541401 6.578412 5.715406 6.073952 4.122459 3.827717 4.863570 6.592824 5.607621 6.956940 7.817295 7.396676 2.531336 2.611464 2.415468 1.768361 0.000000 0.996385 2.385782 6.957024 6.239663 6.943972 6.976050 4.693379 4.446147 5.768661 3.281178 6.601733 8.440068 6.114555 4.009596 5.408678 1.970085 6.700814 7.897880 6.684956 8.030940 4.384158 4.451939 4.620661 3.430724 5.642938 6.799974 7.415319 9.078747 8.639776 8.937849 7.189857 3.677434 4.325905 5.552851 6.136358 0.000000 0.9000791 0.3791920 0.3273341 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= 197 197 198 198 198 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 46756 LenC2= 8757 LenP2D= 29559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.77D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.587712411576 -694.640134490177 -0.052422078601 -694.899709904712 -0.259575414535 -694.744305294918 0.155404609794 -694.971038554545 -0.226733259628 -694.981493515960 -0.010454961415 -694.982238337859 -0.000744821899 -694.982350852935 -0.000112515076 -694.982351683439 -0.000000830504 -694.982081568812 0.000270114627 -694.982082332360 -0.000000763548 -694.982082263427 0.000000068934 -694.982082365737 -0.000000102310 -694.982082376152 -0.000000010415 -694.982082376577 -0.000000000425 -694.982082376665 -0.000000000088 -694.982082376685 -0.000000000020 -694.982082377 17 6.921330092617e+02 -3.997386850923e+03 1.421012488357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.14869364e-01 9.37407969e-02 -4.71625929e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004730488 -0.008902749 -0.030699921 0.032392008 -0.007230934 0.063274540 -0.000809859 -0.002445307 0.000737087 -0.001454321 -0.002240702 0.000963109 -0.000419425 0.001214993 0.003525946 -0.001245761 -0.001737190 0.003519897 -0.001080196 -0.006765065 -0.001558106 0.005158093 0.000295573 0.005625841 -0.012239174 -0.009559957 0.006019021 0.001074001 0.002854523 0.000934537 0.004861413 0.000936226 -0.003657020 -0.002185410 -0.000573410 0.003583281 0.006923125 0.013993640 -0.002532160 0.006696147 0.004032410 0.004349882 0.007657515 0.008680098 -0.002747647 -0.026856055 0.009185104 -0.047646835 -0.001401397 -0.007306130 -0.001765051 -0.001297491 0.007782555 -0.000703937 0.005208487 -0.000366806 0.005685779 -0.005799411 -0.000607248 -0.001148222 0.000112008 0.001177586 -0.000741087 0.000393851 -0.000682586 0.001333912 0.000159523 -0.000364832 -0.008369678 0.004063996 -0.003052385 0.010017617 0.003194800 0.000708734 -0.000138288 -0.002296109 -0.005735149 -0.004460421 -0.003661851 0.005331994 -0.002558468 -0.002266824 0.006286607 -0.003026985 -0.000909452 -0.005485419 -0.004857095 -0.002414521 -0.001353001 0.005850502 -0.008053711 0.002330056 0.000011454 0.000175885 0.000146484 -0.000588691 -0.001595286 -0.002065891 -0.001721478 0.000478382 0.001169572 0.000162880 0.000464941 0.000262787 -0.001392891 0.001702566 0.000085820 0.004718695 0.063274540 0.010086671 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -694.991355613164 -694.992284323650 -0.000928710486 -694.992286646716 -0.000002323066 -694.992283971321 0.000002675395 -694.992290827077 -0.000006855756 -694.992050269555 0.000240557521 -694.992050976060 -0.000000706504 -694.992050918364 0.000000057696 -694.992050998823 -0.000000080459 -694.992051005166 -0.000000006343 -694.992051005979 -0.000000000814 -694.992051006046 -0.000000000066 -694.992051006048 -0.000000000003 -694.992051006 13 6.914296876802e+02 -3.965343620943e+03 1.405449687196e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 402653184 MDV= 200497113 LenX= 200497113 LenY= 200456672 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.809911 -18.766045 -10.034097 -9.920189 -9.906399 -9.905371 -9.903962 -9.899533 -9.898117 -9.897829 -9.896287 -9.888509 -9.886856 -9.886275 -9.878779 -9.874775 -1.014752 -0.934334 -0.797733 -0.757629 -0.698257 -0.687346 -0.658182 -0.646609 -0.608479 -0.593201 -0.555270 -0.546601 -0.529982 -0.517896 -0.471012 -0.454972 -0.434250 -0.419234 -0.417630 -0.408818 -0.401335 -0.394397 -0.392288 -0.377998 -0.365124 -0.353658 -0.346621 -0.344581 -0.338748 -0.331021 -0.323843 -0.319641 -0.315183 -0.313675 -0.296061 -0.292292 -0.283082 -0.274588 -0.270161 -0.255811 -0.247761 -0.237576 -0.230941 -0.192239 -0.052079 -0.007590 0.037914 0.079037 0.081989 0.084695 0.095210 0.096884 0.107965 0.113369 0.121310 0.130417 0.133292 0.133648 0.136380 0.141494 0.146903 0.152037 0.159727 0.162633 0.166913 0.169764 0.177577 0.181701 0.191038 0.203491 0.207168 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13239 0.85934 0.95592 0.88942 1.09647 1.18040 1.16307 0.32753 0.41178 0.39975 1.13254 0.85915 0.97676 0.85239 1.19000 1.09185 1.09413 0.41407 0.33993 0.28631 1.17445 0.81397 0.72603 0.49138 0.85671 0.83467 0.84825 -0.08186 0.01212 -0.05290 1.17439 0.81404 0.72179 0.62117 0.86383 0.89272 0.83218 0.04576 0.21015 0.05423 1.17436 0.81394 0.71962 0.69614 0.87820 0.88969 0.83830 0.11399 0.24162 0.09654 1.17432 0.81414 0.72404 0.64795 0.92768 0.83644 0.87885 0.28258 0.10542 0.15750 1.17429 0.81413 0.71957 0.66668 0.86461 0.87659 0.91774 0.07471 0.16140 0.20524 1.17429 0.81396 0.71633 0.64484 0.86000 0.86557 0.90515 0.05840 0.05128 0.15450 1.17443 0.81385 0.75284 0.37395 0.88199 0.91227 0.76996 -0.21343 -0.21732 0.16381 1.17428 0.81398 0.72413 0.60715 0.86277 0.85305 0.92527 0.04577 0.03834 0.14619 1.17424 0.81423 0.72354 0.72124 0.92166 0.91285 0.87778 0.23772 0.24007 0.16476 1.17425 0.81424 0.72412 0.71780 0.86831 0.91623 0.92169 0.14657 0.24111 0.24582 1.17437 0.81407 0.73720 0.62068 0.88677 0.92827 0.79115 0.15127 0.14150 0.26602 1.17430 0.81418 0.72294 0.65284 0.89744 0.83182 0.92321 0.17150 0.07094 0.21848 1.17427 0.81422 0.72327 0.64591 0.86520 0.89030 0.91577 0.06874 0.14868 0.18729 1.17471 0.81376 0.80974 0.27396 0.80770 0.81840 0.78516 0.14118 0.16292 0.08090 0.51988 0.24113 0.51889 0.23200 0.51757 0.25004 0.51615 0.25800 0.51533 0.27838 0.51433 0.25181 0.51118 0.23260 0.51129 0.23239 0.51430 0.25309 0.50990 0.27716 0.50943 0.27809 0.51056 0.27825 0.51012 0.27685 0.51410 0.25994 0.51610 0.26268 0.51425 0.25892 0.51283 0.25941 0.51075 0.27451 0.51156 0.27160 0.47373 0.15155 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.416074 -0.237113 0.377179 -0.230250 -0.462415 -0.548924 -0.474960 -0.244309 0.587650 -0.190930 -0.788088 -0.770139 -0.511289 -0.477638 -0.433635 0.131576 0.238992 0.249108 0.232394 0.225844 0.206286 0.233865 0.256220 0.256325 0.232614 0.212936 0.212479 0.211192 0.213028 0.225965 0.221217 0.226826 0.227767 0.214737 0.216842 0.374724 0.00000 -1.32684029e-01 3.01932292e-01 -4.76909056e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3372 0.7674 -1.2122 1.4738 -91.3402 -94.4705 -100.9404 1.2275 -4.1145 3.0479 4.2435 1.1132 -5.3566 1.2275 -4.1145 3.0479 58.4426 6.8090 16.6927 15.1585 -9.3340 -10.7299 -1.5334 1.5681 -6.9097 14.3095 -2906.9729 -1116.2868 -618.3925 -131.1265 -80.4109 -41.2152 30.1372 14.6005 8.3498 -650.6043 -648.0222 -299.4201 62.4216 -28.4110 6.3143 0 -694.992051 6.622E-9 9.659E-6 3.1549251,0.8276128,-3.9825379,0.912595,-3.0590227,2.2660171 C01 [X(C14H20O2)] -0.132684 0.3019323 -0.4769091 @ -0.000003377 -0.000018280 0.000002295 0.000003769 -0.000018423 0.000014152 0.000001698 0.000004501 0.000009324 -0.000015661 0.000008972 0.000005713 -0.000008040 -0.000000185 -0.000015417 0.000006183 0.000006051 0.000011195 -0.000000184 -0.000007295 0.000002791 -0.000003379 -0.000005891 -0.000008752 0.000009305 0.000008912 0.000004548 0.000026718 -0.000021510 -0.000022963 -0.000002569 -0.000005461 -0.000005690 -0.000005208 0.000006505 0.000000738 0.000012197 0.000000890 -0.000003941 0.000009580 0.000022529 -0.000005464 -0.000006456 -0.000006896 -0.000012202 -0.000002579 0.000033573 0.000020828 0.000001135 0.000003557 0.000010818 0.000006727 0.000008940 -0.000006514 -0.000002679 0.000012829 0.000004438 -0.000000958 0.000015217 -0.000000168 -0.000004674 -0.000004227 0.000016406 -0.000002038 0.000004755 0.000008556 -0.000000954 0.000004300 0.000002084 -0.000012002 -0.000003111 0.000001384 0.000000361 -0.000004478 0.000001809 -0.000000226 -0.000009367 0.000005838 -0.000000969 -0.000008991 -0.000005283 0.000001713 0.000002827 -0.000000875 -0.000002297 0.000001321 0.000004408 -0.000000282 0.000007696 0.000001874 0.000000989 -0.000000858 -0.000020835 -0.000009979 -0.000015698 -0.000004558 0.000002034 0.000001735 -0.000004057 0.000008516 -0.000002742 -0.000011481 0.000004361 -0.000002244 -0.000009549 -0.000010774 -0.000019453 0.000008549 200.14859999999993 AuxInfo=1/0/N:11,12,15,13,14,7,6,4,9,10,8,5,16,3,1,2/E:(1,2)/CRV:4.3,9.3,13.3,16.1/rA:36OO1CCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000287202 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:11,12,15,13,14,7,6,4,9,10,8,5,16,3,1,2/E:(1,2)/CRV:4.3,9.3,13.3,16.1/rA:36OO1CCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6206.inp" -scrdir="/scratch/" chk=000287202-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287202 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000056 0.019443 0.006291 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.708983e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1173.4721879305 200 464 200 60 60 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 36 36 36 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 0 200.14859999999993 AuxInfo=1/0/N:11,12,15,13,14,7,6,4,9,10,8,5,16,3,1,2/E:(1,2)/CRV:4.3,9.3,13.3,16.1/rA:36OO1CCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319353 0.000000 6.170386 5.790508 0.000000 5.611567 4.799651 1.587036 0.000000 6.146945 5.446335 1.602790 2.153748 0.000000 6.341779 5.162685 2.189071 1.572378 1.575177 0.000000 4.083738 3.357137 2.585488 1.548462 2.830305 2.542266 0.000000 3.710528 2.947234 3.083664 2.575249 2.560177 2.769203 1.568922 0.000000 4.928135 4.404048 2.540985 2.787056 1.516325 2.524907 2.573078 1.535782 0.000000 2.418015 2.480413 4.235184 3.911009 3.872462 4.308361 2.604611 1.547486 2.538684 0.000000 5.741018 5.961565 1.538037 2.696508 2.696350 3.604931 3.034003 3.434759 2.973587 4.063748 0.000000 7.676108 7.238949 1.545908 2.599848 2.610182 2.915667 3.948839 4.577823 3.906490 5.780370 2.505111 0.000000 5.211310 5.026006 3.571248 4.108971 2.534166 3.777975 3.799112 2.539893 1.359889 2.872618 3.632261 4.814183 0.000000 3.209702 3.284805 5.168301 5.070633 4.415274 5.078487 3.971184 2.547633 2.903461 1.562985 5.016928 6.663380 2.551228 0.000000 4.517713 4.701568 4.830377 5.183634 3.953937 5.024085 4.460876 3.034355 2.542497 2.559922 4.606724 6.185869 1.518290 1.546337 0.000000 1.406203 1.252066 5.312424 4.611939 5.075346 5.133912 3.095565 2.530414 3.880773 1.516606 5.200146 6.829438 4.339364 2.503479 3.879963 0.000000 6.175957 5.330751 2.305459 1.104693 3.158351 2.311003 2.209946 3.535325 3.890909 4.779524 3.302563 2.804700 5.209022 6.051813 6.255374 5.258992 0.000000 7.068828 6.397018 2.321662 3.158976 1.103824 2.320685 3.933105 3.513098 2.191414 4.716106 3.293824 2.820455 2.712245 4.985311 4.227751 6.008478 4.066308 0.000000 6.140263 4.628949 3.186860 2.300457 2.302949 1.102329 2.735003 2.671482 2.740124 4.180444 4.474815 4.017943 3.927717 4.827604 4.987068 4.818421 2.967575 2.978620 0.000000 7.417221 6.182506 2.646529 2.241856 2.240523 1.101127 3.506921 3.869745 3.486246 5.406329 4.179392 2.753941 4.639002 6.141001 5.980855 6.214181 2.590876 2.596956 1.791100 0.000000 3.735333 3.640235 2.824703 2.184169 3.472460 3.471818 1.108196 2.214972 3.127739 2.679170 2.714949 4.163596 4.165868 4.178464 4.664046 3.106195 2.620977 4.537825 3.813257 4.367722 0.000000 4.058529 2.891864 3.547220 2.188120 3.703919 3.012355 1.105974 2.189399 3.447644 3.055113 4.093181 4.763791 4.663056 4.425692 5.184518 3.021676 2.468592 4.791519 2.895327 3.886235 1.777793 0.000000 4.049661 2.639637 3.822112 3.037634 3.016542 2.815614 2.162427 1.109790 2.148065 2.143163 4.438190 5.197564 3.063042 2.786095 3.470245 2.682121 3.905128 3.875803 2.278623 3.864837 3.038028 2.304550 0.000000 2.456831 3.291331 4.114375 4.062796 4.084748 4.730437 2.842385 2.192618 2.866332 1.106998 3.548691 5.629902 3.079253 2.181124 2.769345 2.137015 4.878379 4.906776 4.836816 5.789267 2.497804 3.482220 3.073513 0.000000 4.742121 5.182699 2.215697 2.967807 2.921092 3.868705 2.722701 2.841148 2.606430 3.127449 1.102421 3.494576 3.125311 4.089999 3.808865 4.292628 3.712090 3.632813 4.529615 4.661869 2.266082 3.784632 3.933371 2.488681 0.000000 6.010190 6.364021 2.188203 3.036958 3.626933 4.242491 3.387921 4.153399 3.968525 4.695420 1.107364 2.768555 4.696219 5.823425 5.565997 5.621383 3.294187 4.267026 5.136901 4.718227 2.817896 4.314398 5.148742 4.077643 1.788852 0.000000 6.502141 6.845262 2.184078 3.622921 3.060430 4.248739 4.054412 4.199416 3.393599 4.738467 1.107160 2.718378 3.709838 5.434813 4.720807 6.011893 4.251593 3.303287 5.155571 4.705198 3.781176 5.138237 5.188555 4.168317 1.776397 1.787457 0.000000 8.248617 7.963889 2.194481 3.550180 2.960781 3.663560 4.770605 5.155998 4.208654 6.254137 2.753669 1.106851 4.842662 6.956401 6.241962 7.449440 3.887213 2.800355 4.740370 3.485978 4.926730 5.679423 5.826193 6.027121 3.764462 3.134198 2.499701 0.000000 7.919897 7.617123 2.190950 2.975920 3.565567 3.688760 4.261854 5.168660 4.722924 6.272694 2.736220 1.107241 5.669302 7.317057 6.945904 7.195422 2.821915 3.901472 4.765556 3.520928 4.266679 4.995879 5.847934 6.006507 3.779196 2.535263 3.038456 1.786814 0.000000 8.227468 7.489247 2.222845 2.777518 2.807193 2.656770 4.285245 4.907111 4.267260 6.273357 3.494578 1.103835 5.255017 7.113429 6.689205 7.248686 2.847178 2.903769 3.697441 2.094676 4.722096 4.935009 5.314223 6.294743 4.389832 3.787366 3.755652 1.785160 1.783675 0.000000 6.270236 6.114772 3.827831 4.661429 2.747858 4.169533 4.647023 3.533722 2.124469 3.958814 3.908236 4.798200 1.099748 3.546006 2.241423 5.436596 5.738702 2.477409 4.446593 4.839007 5.006215 5.564686 4.017366 4.056716 3.629056 5.010349 3.690091 4.589707 5.730056 5.219923 0.000000 2.939886 3.570729 6.097749 6.010650 5.464669 6.142410 4.795066 3.509502 3.952566 2.203435 5.756039 7.606907 3.485433 1.105694 2.189783 2.698652 6.944212 6.028465 5.890033 7.216156 4.828267 5.177970 3.758460 2.542571 4.740640 6.478798 6.141175 7.876938 8.196309 8.123147 4.394904 0.000000 3.704840 3.112913 5.578370 5.284486 4.604839 5.037468 4.237121 2.750530 3.178927 2.179839 5.701971 7.033164 2.954857 1.107053 2.185129 2.752628 6.252008 5.136931 4.561431 6.065427 4.678841 4.504519 2.530003 3.084928 4.875755 6.538891 6.165747 7.382874 7.756085 7.325344 3.900083 1.785294 0.000000 4.610699 5.290560 5.107240 5.655114 4.505332 5.714993 4.923831 3.688624 3.193746 2.982046 4.547025 6.423763 2.157185 2.190542 1.111315 4.282954 6.688599 4.755384 5.829372 6.656559 4.887452 5.731245 4.329066 2.773198 3.685635 5.431895 4.520818 6.380961 7.090889 7.075447 2.638059 2.421972 3.083441 0.000000 5.314975 5.359454 5.706570 6.067931 4.635220 5.686105 5.415374 3.913012 3.324823 3.499521 5.591810 6.978233 2.165045 2.177293 1.108779 4.668539 7.158219 4.717526 5.541401 6.578412 5.715406 6.073952 4.122460 3.827717 4.863570 6.592824 5.607621 6.956940 7.817295 7.396676 2.531336 2.611464 2.415469 1.768361 0.000000 0.996385 2.385781 6.957023 6.239663 6.943971 6.976050 4.693379 4.446147 5.768661 3.281178 6.601732 8.440067 6.114555 4.009597 5.408679 1.970085 6.700814 7.897881 6.684956 8.030939 4.384158 4.451939 4.620661 3.430724 5.642937 6.799974 7.415319 9.078747 8.639776 8.937849 7.189858 3.677434 4.325905 5.552851 6.136358 0.000000 C14H20O2 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 0 200.14859999999993 AuxInfo=1/0/N:11,12,15,13,14,7,6,4,9,10,8,5,16,3,1,2/E:(1,2)/CRV:4.3,9.3,13.3,16.1/rA:36OO1CCCCCCC3CCCC3CCC3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s4;s7;s5s8;s8;s3;s3;s9;s10;s13s14;s1s2s10;s4;s5;s6;s6;s7;s7;s8;s10;s11;s11;s11;s12;s12;s12;s13;s14;s14;s15;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9000790 0.3791921 0.3273341 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= 46756 LenC2= 8757 LenP2D= 29559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.77D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 198 198 198 199 199 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.610016275163 -694.624485669100 -0.014469393937 -694.866406270117 -0.241920601017 -693.789530495497 1.076875774620 -694.872647341018 -1.083116845521 -694.990677767182 -0.118030426165 -694.991811097400 -0.001133330218 -694.992239552263 -0.000428454863 -694.992272249511 -0.000032697247 -694.992277023592 -0.000004774082 -694.992003195433 0.000273828160 -694.992003804339 -0.000000608906 -694.992003588174 0.000000216165 -694.992003900203 -0.000000312029 -694.992003928085 -0.000000027882 -694.992003928554 -0.000000000469 -694.992003928709 -0.000000000155 -694.992003928709 -0.000000000001 -694.992003929 18 6.914299189532e+02 -3.965343903414e+03 1.405449792602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 402653184 MDV= 200496777 LenX= 200496777 LenY= 200456336 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= 20100 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085729. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 1.96D+02 7.69D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 4.28D+01 2.27D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 1.32D-01 3.53D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 4.85D-05 4.91D-04. 53 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 4.75D-09 5.24D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 3.66D-13 1.02D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 4.15D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.377 -4.833 151.693 -2.717 4.212 125.559 237.707 -9.987 273.744 -8.508 21.915 237.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2549.400S 2018-04-15T16:24:50.000+02:00 -18.80991 -18.76605 -10.03409 -9.92018 -9.90640 -9.90536 -9.90396 -9.89953 -9.89812 -9.89783 -9.89628 -9.88851 -9.88686 -9.88627 -9.87878 -9.87477 -1.01475 -0.93434 -0.79773 -0.75762 -0.69826 -0.68735 -0.65818 -0.64661 -0.60848 -0.59320 -0.55527 -0.54660 -0.52998 -0.51790 -0.47101 -0.45497 -0.43425 -0.41923 -0.41763 -0.40882 -0.40133 -0.39440 -0.39229 -0.37800 -0.36512 -0.35366 -0.34662 -0.34458 -0.33875 -0.33102 -0.32384 -0.31964 -0.31518 -0.31367 -0.29606 -0.29229 -0.28308 -0.27459 -0.27016 -0.25581 -0.24776 -0.23758 -0.23094 -0.19224 -0.05208 -0.00759 0.03791 0.07904 0.08199 0.08470 0.09522 0.09689 0.10796 0.11337 0.12131 0.13042 0.13329 0.13365 0.13638 0.14149 0.14690 0.15204 0.15972 0.16263 0.16692 0.16977 0.17758 0.18170 0.19104 0.20349 0.20717 0.21456 0.21825 0.22040 0.22509 0.23277 0.23700 0.23972 0.25042 0.26510 0.27236 0.28441 0.28962 0.29107 0.29644 0.30567 0.30959 0.31432 0.32427 0.33788 0.34733 0.35179 0.36437 0.36842 0.37449 0.38686 0.39074 0.39421 0.41280 0.41766 0.42809 0.43417 0.44118 0.45144 0.45937 0.47172 0.47720 0.48464 0.49497 0.50963 0.51614 0.52117 0.54376 0.54997 0.56090 0.57219 0.58487 0.59364 0.60451 0.61545 0.63686 0.64919 0.67262 0.68930 0.73704 0.74331 0.76674 0.77077 0.79554 0.81892 0.83152 0.87284 0.88088 0.88530 0.92094 0.94250 0.94618 0.97176 0.97409 1.00695 1.02278 1.03235 1.04043 1.05358 1.06634 1.07770 1.10583 1.11735 1.13345 1.14332 1.15128 1.16745 1.18568 1.19661 1.20718 1.21829 1.26571 1.28775 1.31500 1.33173 1.37188 1.37635 1.40398 1.47110 1.50136 1.57339 1.63564 1.74161 22.38291 22.48256 22.54829 22.59195 22.60148 22.62603 22.64828 22.66366 22.68050 22.68240 22.70592 22.72920 22.73752 22.77482 41.46488 41.54729 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.416075 -0.237116 0.377389 -0.230218 -0.462484 -0.548899 -0.475023 -0.244307 0.587619 -0.190721 -0.788168 -0.770218 -0.511335 -0.477614 -0.433629 0.131490 0.238968 0.249117 0.232394 0.225832 0.206299 0.233870 0.256221 0.256271 0.232619 0.212937 0.212484 0.211203 0.213032 0.225972 0.221248 0.226817 0.227736 0.214726 0.216839 0.374726 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.041349 -0.237116 0.377389 0.008750 -0.213367 -0.090673 -0.034854 0.011914 0.587619 0.065550 -0.130128 -0.120011 -0.290087 -0.023061 -0.002065 0.131490 0.00000 1.27319301e-01 3.19932095e-01 4.66464106e-01 1.66376818e+02 -4.83264363e+00 1.51693030e+02 -2.71717327e+00 4.21249181e+00 1.25558974e+02 -17.7454 -12.0110 -0.0008 -0.0005 -0.0004 4.6845 18.6305 52.7905 95.2274 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6092 52.5852 95.2014 118.4421 142.8943 163.0665 192.5631 212.4790 229.4544 272.1607 277.0858 301.9882 336.5006 358.8466 376.3715 391.6273 401.6090 448.9131 472.0802 510.9295 553.0149 585.6992 599.9972 611.1382 632.5335 670.4767 706.9180 761.8717 797.9571 808.1932 829.2422 860.7638 863.8646 885.5942 904.1834 928.5161 941.3913 948.0008 956.3744 976.2949 991.1026 1011.1050 1017.6532 1035.0058 1043.5283 1050.6176 1080.0001 1090.8410 1112.6515 1123.7750 1140.3596 1154.9112 1172.0122 1191.4160 1200.9373 1213.1194 1221.5507 1226.0922 1242.5430 1251.9779 1264.0567 1273.3202 1288.8354 1296.9135 1311.7248 1316.2261 1329.8428 1338.8916 1355.1305 1366.2591 1378.3250 1394.3977 1458.9319 1460.2963 1464.6090 1471.5835 1477.0769 1480.8727 1494.5484 1498.5093 1654.6505 1686.6360 2950.0057 2962.3958 2967.5991 2971.6469 2982.6257 2987.7030 3004.7745 3011.7887 3020.9046 3027.6857 3039.5429 3044.6956 3050.4791 3056.8798 3057.7959 3075.7825 3087.0055 3091.4439 3102.4731 3503.3396 9.4979 3.9192 3.1177 5.2549 2.7439 1.1999 2.2284 1.1411 3.0010 2.2891 3.7096 2.8381 3.0728 3.4323 2.6161 2.7082 2.3055 2.6137 3.7797 2.9798 3.3313 4.0364 1.4901 2.8737 3.0460 2.5200 3.9909 2.4368 1.8038 2.6333 2.3444 1.6514 2.3175 2.5934 2.4120 2.3288 1.4815 2.4458 1.7470 1.7769 1.5063 1.9278 2.1806 1.5475 2.2550 2.0874 1.5824 1.6550 1.6711 2.3957 1.5156 1.6551 1.5125 1.6385 1.5732 1.6892 1.6873 1.8151 1.3898 1.5732 1.6581 1.7747 1.5563 1.4524 1.8277 1.4097 1.4296 1.5054 1.6170 1.7756 1.2281 1.2010 1.0607 1.0740 1.0598 1.0889 1.0728 1.0619 1.0690 1.0728 8.3282 7.9323 1.0641 1.0814 1.0368 1.0375 1.0616 1.0692 1.0880 1.0820 1.0829 1.0796 1.0844 1.0926 1.0989 1.0978 1.1034 1.0985 1.0959 1.0906 1.1048 1.0638 0.0019 0.0064 0.0166 0.0434 0.0330 0.0188 0.0487 0.0304 0.0931 0.0999 0.1678 0.1525 0.2050 0.2604 0.2183 0.2447 0.2191 0.3103 0.4963 0.4583 0.6003 0.8158 0.3160 0.6324 0.7180 0.6674 1.1750 0.8334 0.6767 1.0134 0.9498 0.7209 1.0190 1.1984 1.1618 1.1829 0.7736 1.2951 0.9415 0.9979 0.8717 1.1612 1.3305 0.9767 1.4468 1.3575 1.0875 1.1603 1.2189 1.7826 1.1612 1.3007 1.2241 1.3703 1.3368 1.4647 1.4834 1.6077 1.2642 1.4528 1.5610 1.6953 1.5231 1.4393 1.8529 1.4389 1.4895 1.5900 1.7496 1.9529 1.3746 1.3758 1.3302 1.3494 1.3394 1.3894 1.3791 1.3720 1.4068 1.4194 13.4342 13.2951 5.4560 5.5913 5.3798 5.3978 5.5643 5.6234 5.7877 5.7826 5.8226 5.8308 5.9026 5.9675 6.0246 6.0443 6.0787 6.1227 6.1533 6.1407 6.2652 7.6926 1.6140 0.2203 0.5409 1.0958 0.7447 0.1787 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