Gaussian 09 GINC-KIMIK2079 CBGUSER 000276047 EM64L-G09RevD.01 19-Mar-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 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,9,8,12,11,6,7,13,4,3,5,10,2,1/E:(1,2)/CRV:3.3,4.3,13.3,14.1/rA:35OO1CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s12;s13;s13;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30821.inp" -scrdir="/scratch/" chk=000276047.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 000276047 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 16 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 10 5 6 8 16 6 7 9 17 7 10 18 19 20 21 22 9 23 24 12 25 26 13 27 28 14 15 29 30 31 32 33 34 35 1.3766 1.4628 1.2089 1.5748 1.5634 1.5317 1.0921 1.5649 1.5629 1.5325 1.092 1.5597 1.5093 1.113 1.0949 1.0989 1.1026 1.0984 1.3462 1.0701 1.0703 1.5235 1.1042 1.1034 1.5423 1.1081 1.1106 1.5329 1.5335 1.1217 1.0963 1.0948 1.0954 1.0952 1.0957 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 19 4 4 4 5 5 21 3 3 9 4 4 8 1 1 2 1 1 1 12 12 25 11 11 11 13 13 27 12 12 12 14 14 15 13 13 13 30 30 31 13 13 13 33 33 34 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 6 8 16 8 16 16 7 9 17 9 17 17 7 10 18 10 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 23 23 8 24 24 2 5 5 12 25 26 25 26 26 13 27 28 27 28 28 14 15 29 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 118.4809 100.8073 105.0876 114.8321 100.1791 117.2469 116.4193 100.7043 100.0316 116.7918 106.0927 114.7519 116.2988 103.0557 110.3331 110.4645 111.6792 111.4244 109.7337 93.1313 113.7442 113.8401 113.8643 113.9385 107.9635 103.1645 110.6339 112.0674 111.957 111.6241 107.4495 107.5487 122.2891 130.1573 107.6112 122.4277 129.9539 121.8125 108.2198 129.9671 109.1204 101.0848 108.7106 113.3947 112.7533 111.0424 113.3659 109.3476 109.0425 109.7001 109.4758 105.6156 111.673 111.7166 106.6838 110.8734 107.8362 107.8129 111.3976 112.1273 111.1659 107.2749 107.492 107.1336 111.4771 111.0664 112.052 107.4891 107.4221 107.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 10 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 6 6 16 16 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 3 3 3 10 10 10 18 18 18 3 3 7 7 18 18 3 3 23 23 1 1 1 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 15 15 15 29 29 29 12 12 12 14 14 14 29 29 29 1 1 1 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 4 4 4 4 4 4 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 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 5 12 25 26 7 10 18 7 10 18 7 10 18 4 19 20 4 19 20 4 19 20 9 23 9 23 9 23 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 24 8 24 8 24 4 21 22 4 21 22 4 21 22 1 2 1 2 1 2 4 24 4 24 13 27 28 13 27 28 13 27 28 14 15 29 14 15 29 14 15 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -1.4062 178.8575 -79.4808 160.7731 43.859 35.5614 -83.8018 154.6893 -68.1955 172.4413 50.9325 162.5683 43.2051 -78.3038 -57.0626 -174.8836 60.8706 50.6058 -67.2152 168.539 177.5426 59.7216 -64.5242 70.4496 -108.8199 -33.7743 146.9562 -161.2624 19.4682 58.0261 175.7465 -59.8248 -50.6319 67.0884 -168.4829 -177.0282 -59.3078 65.1209 -37.5634 82.3306 -157.7752 66.2665 -173.8395 -53.9453 -163.8833 -43.9893 75.9049 33.9851 -146.898 -70.3357 108.7811 160.7134 -20.1698 1.2137 -117.7664 121.7289 119.6403 0.6602 -119.8445 -117.2458 123.7741 3.2694 -105.2633 75.0291 140.7479 -38.9597 16.6782 -163.0294 -0.161 -179.1885 179.031 0.0035 -169.2165 -46.4723 68.5522 -57.3962 65.3481 -179.6275 69.8817 -167.3741 -52.3496 -59.9514 64.8672 -177.5442 177.4994 -57.6819 59.9066 62.0387 -173.1427 -55.5541 -50.8441 69.3963 -170.7051 -176.1312 -55.8908 64.0078 66.0534 -173.7062 -53.8077 53.798 173.6415 -66.6347 179.0606 -61.0959 58.6279 -63.1098 56.7337 176.4575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7673 LenP2D= 25174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.83D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00152 0.00257 0.00328 0.00333 0.00438 0.00497 0.00874 0.01009 0.01570 0.01639 0.02019 0.02081 0.02457 0.03079 0.03281 0.03426 0.03999 0.04063 0.04222 0.04492 0.04630 0.04713 0.04817 0.04849 0.04946 0.05169 0.05205 0.05305 0.05384 0.05423 0.05434 0.05511 0.05518 0.05586 0.05842 0.06589 0.06769 0.07733 0.07894 0.08569 0.09445 0.10984 0.11509 0.11551 0.12328 0.12961 0.13687 0.13945 0.15737 0.15924 0.15990 0.16000 0.16006 0.16011 0.16056 0.16948 0.17333 0.17414 0.21204 0.22131 0.22302 0.22668 0.23040 0.24457 0.25102 0.25295 0.25615 0.26645 0.26989 0.28804 0.29130 0.29173 0.29906 0.30458 0.31224 0.31582 0.32393 0.32636 0.32853 0.33266 0.33380 0.33434 0.33839 0.33887 0.34110 0.34178 0.34205 0.34241 0.34246 0.34287 0.34539 0.34567 0.34677 0.36745 0.37204 0.38066 0.49378 0.49570 0.88411 RFO step: Lambda=-1.50418149D-07. 1 2 3 0.00243719 0.00000303 0.00000000 0.00000185 0.00000022 0.00000022 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 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 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 2.64578 2.82847 2.37300 3.03705 2.94714 2.89533 2.07881 2.95088 2.98735 2.89924 2.07910 2.95988 2.86932 2.08115 2.08395 2.08593 2.08604 2.08331 2.58094 2.06607 2.06672 2.90350 2.08091 2.08549 2.94226 2.09359 2.09196 2.92722 2.92753 2.09815 2.08928 2.09057 2.08956 2.09070 2.08955 2.09082 2.03356 1.75143 1.83353 1.98300 1.76050 2.06230 2.03452 1.74484 1.75573 2.04744 1.86008 1.98756 2.03161 1.78593 1.92431 1.90836 1.97702 1.97804 1.88782 1.63506 1.95990 1.98118 1.96747 1.97576 1.92930 1.80475 1.91957 1.95789 1.92381 1.95530 1.90116 1.87147 2.17582 2.23066 1.87337 2.18151 2.22332 2.14508 1.92473 2.21297 1.92285 1.80667 1.89035 1.96125 1.94754 1.92902 1.99517 1.89268 1.88978 1.90563 1.90071 1.87638 1.96076 1.96367 1.84578 1.93889 1.87422 1.87360 1.94164 1.94676 1.93196 1.88031 1.88639 1.87402 1.94418 1.93143 1.94695 1.88263 1.88415 1.87153 -0.03696 3.07604 -1.50041 2.68224 0.63418 0.61357 -1.49447 2.71534 -1.20745 2.96770 0.89432 2.83221 0.72418 -1.34920 -1.00909 -3.04085 1.03807 0.87050 -1.16126 2.91766 3.10927 1.07751 -1.12675 1.23791 -1.80113 -0.57637 2.66778 -2.83304 0.41111 1.03330 3.05869 -1.01837 -0.87122 1.15417 -2.92289 -3.09271 -1.06732 1.13881 -0.66968 1.38457 -2.77981 1.15083 -3.07811 -0.95930 -2.86817 -0.81392 1.30488 0.58342 -2.65870 -1.22921 1.81185 2.81532 -0.42679 0.03401 -2.01727 2.14590 2.10518 0.05390 -2.06612 -2.01868 2.21323 0.09321 -1.60582 1.50579 2.68801 -0.48356 0.48005 -2.69152 -0.00512 -3.04305 3.02969 -0.00824 -3.08092 -0.95059 1.08040 -1.07622 1.05411 3.08510 1.10179 -3.05106 -1.02008 -1.09681 1.10686 -3.13617 3.06315 -1.01637 1.02378 1.01904 -3.06048 -1.02033 -0.89900 1.20100 -2.99670 -3.11599 -1.01600 1.06949 1.12329 -3.05990 -0.97441 0.90837 3.00266 -1.19840 3.12377 -1.06512 1.01700 -1.11514 0.97915 3.06128 0.00006 -0.00003 -0.00002 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00003 0.00000 0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 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0.00002 0.00002 0.00004 0.00008 2.64593 2.82837 2.37299 3.03687 2.94717 2.89541 2.07880 2.95085 2.98746 2.89921 2.07910 2.95974 2.86937 2.08116 2.08394 2.08592 2.08604 2.08331 2.58092 2.06607 2.06670 2.90351 2.08091 2.08548 2.94222 2.09357 2.09197 2.92720 2.92752 2.09818 2.08927 2.09056 2.08956 2.09069 2.08957 2.09083 2.03348 1.75138 1.83347 1.98303 1.76059 2.06231 2.03450 1.74509 1.75544 2.04745 1.86017 1.98763 2.03150 1.78594 1.92428 1.90829 1.97695 1.97822 1.88780 1.63505 1.95993 1.98122 1.96747 1.97566 1.92933 1.80482 1.91956 1.95803 1.92354 1.95538 1.90115 1.87152 2.17581 2.23070 1.87330 2.18145 2.22335 2.14500 1.92468 2.21309 1.92289 1.80671 1.89049 1.96117 1.94747 1.92896 1.99508 1.89276 1.88978 1.90559 1.90068 1.87646 1.96073 1.96355 1.84590 1.93880 1.87424 1.87372 1.94162 1.94678 1.93191 1.88032 1.88644 1.87402 1.94417 1.93142 1.94690 1.88267 1.88414 1.87159 -0.03685 3.07604 -1.50079 2.68190 0.63382 0.61440 -1.49354 2.71635 -1.20669 2.96856 0.89526 2.83303 0.72509 -1.34820 -1.00929 -3.04106 1.03776 0.87024 -1.16152 2.91729 3.10907 1.07730 -1.12706 1.23906 -1.80084 -0.57518 2.66811 -2.83192 0.41138 1.03279 3.05822 -1.01888 -0.87181 1.15362 -2.92349 -3.09293 -1.06750 1.13858 -0.66871 1.38526 -2.77905 1.15159 -3.07762 -0.95874 -2.86742 -0.81346 1.30542 0.58480 -2.65839 -1.22802 1.81197 2.81643 -0.42677 0.03292 -2.01826 2.14505 2.10402 0.05284 -2.06703 -2.01978 2.21223 0.09235 -1.60190 1.50960 2.69199 -0.47970 0.48387 -2.68782 -0.00670 -3.04351 3.02900 -0.00781 -3.08163 -0.95134 1.07978 -1.07690 1.05339 3.08452 1.10092 -3.05197 -1.02084 -1.09787 1.10555 -3.13732 3.06206 -1.01770 1.02261 1.01789 -3.06187 -1.02156 -0.89908 1.20093 -2.99680 -3.11581 -1.01581 1.06966 1.12335 -3.05983 -0.97436 0.90855 3.00286 -1.19817 3.12373 -1.06514 1.01702 -1.11512 0.97919 3.06135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000014 0.009972 0.002437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.939162e-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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 10 11 10 5 6 8 16 6 7 9 17 7 10 18 19 20 21 22 9 23 24 12 25 26 13 27 28 14 15 29 30 31 32 33 34 35 1.4001 1.4968 1.2557 1.6071 1.5596 1.5321 1.1001 1.5615 1.5808 1.5342 1.1002 1.5663 1.5184 1.1013 1.1028 1.1038 1.1039 1.1024 1.3658 1.0933 1.0937 1.5365 1.1012 1.1036 1.557 1.1079 1.107 1.549 1.5492 1.1103 1.1056 1.1063 1.1057 1.1064 1.1057 1.1064 -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 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 10 5 5 5 6 6 8 6 6 6 7 7 9 3 3 3 7 7 10 3 3 3 4 4 19 4 4 4 5 5 21 3 3 9 4 4 8 1 1 2 1 1 1 12 12 25 11 11 11 13 13 27 12 12 12 14 14 15 13 13 13 30 30 31 13 13 13 33 33 34 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 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 6 8 16 8 16 16 7 9 17 9 17 17 7 10 18 10 18 18 4 19 20 19 20 20 5 21 22 21 22 22 9 23 23 8 24 24 2 5 5 12 25 26 25 26 26 13 27 28 27 28 28 14 15 29 15 29 29 30 31 32 31 32 32 33 34 35 34 35 35 116.5144 100.3498 105.0535 113.6173 100.8695 118.1613 116.5695 99.9719 100.5958 117.3097 106.5748 113.8786 116.4028 102.3265 110.2547 109.3408 113.275 113.3336 108.1643 93.682 112.2937 113.5131 112.7275 113.2029 110.5409 103.4044 109.9832 112.1787 110.2259 112.0307 108.9285 107.2274 124.6653 127.8074 107.3361 124.9915 127.3871 122.9039 110.2792 126.7939 110.1711 103.5143 108.3093 112.3712 111.5858 110.5247 114.3146 108.4426 108.2764 109.1844 108.9026 107.5085 112.3434 112.5102 105.7555 111.0899 107.3848 107.3493 111.2475 111.5412 110.6932 107.7341 108.0824 107.3734 111.3934 110.663 111.5522 107.867 107.9536 107.2307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 10 6 6 6 8 8 8 16 16 16 5 5 5 8 8 8 16 16 16 5 5 6 6 16 16 7 7 7 9 9 9 17 17 17 6 6 6 9 9 9 17 17 17 6 6 7 7 17 17 3 3 3 10 10 10 18 18 18 3 3 7 7 18 18 3 3 23 23 1 1 1 25 25 25 26 26 26 11 11 11 27 27 27 28 28 28 12 12 12 15 15 15 29 29 29 12 12 12 14 14 14 29 29 1 1 1 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 4 4 4 4 4 4 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 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 10 10 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 5 12 25 26 7 10 18 7 10 18 7 10 18 4 19 20 4 19 20 4 19 20 9 23 9 23 9 23 3 19 20 3 19 20 3 19 20 5 21 22 5 21 22 5 21 22 8 24 8 24 8 24 4 21 22 4 21 22 4 21 22 1 2 1 2 1 2 4 24 4 24 13 27 28 13 27 28 13 27 28 14 15 29 14 15 29 14 15 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 -2.1179 176.2439 -85.967 153.6809 36.3356 35.1548 -85.6266 155.5777 -69.182 170.0366 51.2409 162.2739 41.4925 -77.3032 -57.8167 -174.2278 59.4769 49.8757 -66.5354 167.1694 178.1481 61.737 -64.5583 70.9269 -103.1969 -33.0236 152.8526 -162.3213 23.5549 59.2035 175.2498 -58.3483 -49.9171 66.1291 -167.469 -177.199 -61.1528 65.2491 -38.3697 79.3298 -159.2715 65.9378 -176.3627 -54.9641 -164.3338 -46.6344 74.7643 33.4275 -152.3322 -70.4287 103.8116 161.3061 -24.4535 1.9486 -115.581 122.9507 120.6179 3.0883 -118.38 -115.6619 126.8085 5.3403 -92.0069 86.2755 154.0115 -27.706 27.5049 -154.2127 -0.2933 -174.3541 173.5885 -0.4723 -176.5238 -54.4647 61.9022 -61.6629 60.3961 176.7631 63.1279 -174.8131 -58.4461 -62.8423 63.4184 -179.6895 175.5053 -58.2339 58.6582 58.3866 -175.3526 -58.4605 -51.5088 68.8121 -171.6984 -178.5333 -58.2124 61.2771 64.3599 -175.3192 -55.8297 52.0457 172.0399 -68.6632 178.9787 -61.0271 58.2698 -63.8928 56.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:14,15,9,8,12,11,6,7,13,4,3,5,10,2,1/E:(1,2)/CRV:3.3,4.3,13.3,14.1/rA:35OO1CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s12;s13;s13;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260746 0.000000 3.330383 3.218394 0.000000 4.706075 3.846585 2.271678 0.000000 2.339276 2.466468 1.574759 2.446579 0.000000 4.281551 3.253971 1.563414 1.564918 2.418142 0.000000 3.615996 3.010297 2.454047 1.562888 1.559736 2.408351 0.000000 4.469866 4.614233 1.531717 2.325766 2.466116 2.374200 2.869815 0.000000 5.151815 4.891356 2.324157 1.532540 2.857256 2.373432 2.473692 1.346157 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3.216558 1.101299 3.377651 2.243348 2.638150 3.193946 2.135630 3.913140 4.772411 6.273115 6.872132 6.850876 2.730549 4.222579 0.000000 5.148505 4.320192 2.225582 2.232742 3.447935 1.102779 3.424736 2.687183 2.686801 4.149123 6.181842 6.064159 7.442811 7.896148 8.629939 2.698139 2.691226 4.302305 0.000000 4.052018 2.648151 2.241486 2.239428 2.671440 1.103824 2.636157 3.390759 3.388559 2.837861 4.905216 4.945776 6.260614 6.467966 7.515512 2.732696 2.722231 3.749932 1.813497 0.000000 3.890721 2.499658 3.192395 2.215931 2.206214 2.795867 1.103886 3.896127 3.467411 2.573897 4.902845 5.677570 6.989663 6.984032 7.987098 4.057964 2.536070 3.005792 3.826250 2.583432 0.000000 4.293306 3.827964 3.263588 2.242814 2.228024 3.389020 1.102442 3.280975 2.721846 3.316673 5.596397 6.525780 7.955172 8.181926 8.732954 4.259257 2.734904 2.417914 4.326603 3.726489 1.795406 0.000000 4.835622 5.517011 2.334172 3.408964 3.235225 3.405672 3.847265 1.093319 2.211653 4.529223 6.238141 6.494136 8.029988 8.911353 8.682616 2.675092 4.351998 3.057568 3.571077 4.393452 4.882943 4.070784 0.000000 6.148366 5.946117 3.405280 2.339721 3.832982 3.404390 3.251293 2.208022 1.093660 5.301233 7.585390 8.065277 9.606725 10.141594 10.452480 4.350174 2.681824 3.974174 3.568906 4.392368 4.201278 3.158277 2.700070 0.000000 2.055041 3.750494 5.267609 6.806931 4.429471 6.222754 5.696072 6.406847 7.226794 3.283416 1.101170 2.204813 2.901919 3.574607 2.875583 4.868330 7.707519 4.292258 7.078506 5.894085 5.676962 6.133374 6.665493 8.161808 0.000000 2.120385 2.430467 4.990000 6.104882 4.046211 5.514776 4.982746 6.323570 6.887153 2.577969 1.103592 2.196876 2.902540 2.864128 3.598641 4.790663 6.836899 4.313465 6.423636 4.919906 4.644232 5.568147 6.861915 7.867379 1.811808 0.000000 2.671481 4.004048 4.580717 6.560608 4.556505 5.484405 5.985650 5.837780 6.878910 3.585123 2.159891 1.107879 2.187516 3.526499 2.808417 3.748319 7.502289 4.707244 6.018381 5.198938 6.101014 6.721514 6.030710 7.911696 2.530222 3.092483 0.000000 2.728831 2.835761 4.289928 5.860326 4.206431 4.705266 5.334896 5.771978 6.548383 2.974802 2.157083 1.107015 2.183211 2.801580 3.525129 3.679923 6.637295 4.738758 5.274741 4.105490 5.178589 6.227571 6.268354 7.632762 3.095459 2.504291 1.786287 0.000000 4.630192 5.143039 6.559973 8.285298 6.529810 7.067277 7.745508 7.963603 8.876291 5.278290 3.507168 2.143761 1.110291 2.158690 2.158361 5.767046 9.070683 6.882844 7.506995 6.481247 7.576081 8.585261 8.284625 9.954380 3.880321 3.873536 2.452168 2.446095 0.000000 4.581188 4.035235 6.567130 7.685810 6.184999 6.660660 6.994821 8.085529 8.657465 4.725982 3.414532 2.783540 2.205240 1.105600 3.523433 6.130445 8.254652 6.761574 7.262525 5.788197 6.480803 7.842373 8.692646 9.725486 4.113272 3.000243 3.788863 2.551492 2.538602 0.000000 4.330668 4.337049 7.033367 8.187567 6.314961 7.390012 7.196765 8.465923 9.068475 4.806973 2.915884 2.923914 2.209461 1.106283 2.809723 6.652881 8.831895 6.650410 8.159053 6.621595 6.714425 7.855238 8.990663 10.091213 3.202111 2.374349 3.927624 3.278497 3.095976 1.786429 0.000000 5.600041 5.580339 7.987311 9.295858 7.560345 8.275501 8.510355 9.467633 10.159782 6.084145 4.187956 3.535690 2.198324 1.105748 2.821017 7.436544 9.932507 7.965876 8.876487 7.473698 8.053001 9.280689 9.952705 11.226003 4.480536 3.919730 4.358339 3.773889 2.474101 1.789953 1.782435 0.000000 4.519740 6.007791 7.053332 8.988821 6.789246 8.008775 8.208377 8.223256 9.288057 5.691556 3.436534 2.793559 2.207794 3.525306 1.106351 6.250327 9.927843 6.732537 8.581386 7.662785 8.238800 8.810710 8.292911 10.281760 3.039209 4.147323 2.565805 3.794390 2.537585 4.383334 3.828321 3.840753 0.000000 5.565409 6.557033 8.229847 9.970172 7.861752 8.962368 9.134439 9.535704 10.485894 6.557998 4.193873 3.537709 2.198081 2.818572 1.105744 7.494029 10.810508 7.946655 9.555888 8.424296 8.962488 9.784246 9.742737 11.516669 3.925944 4.499432 3.782817 4.355023 2.474964 3.839224 3.168579 2.633821 1.788112 0.000000 4.286392 5.528658 7.304112 8.938791 6.669468 8.144438 7.918821 8.540006 9.428242 5.389478 2.925464 2.926075 2.209844 2.810442 1.106416 6.714999 9.800234 6.627299 8.885861 7.669036 7.773557 8.439391 8.758182 10.409807 2.375261 3.238668 3.282285 3.927694 3.096001 3.825656 2.611893 3.172902 1.789639 1.780905 0.000000 1.6374768 0.2399699 0.2333849 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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7665 LenP2D= 25116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.93D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.557549745764 -656.591636553944 -0.034086808179 -656.817456928378 -0.225820374435 -655.924644375734 0.892812552645 -656.816560889538 -0.891916513805 -656.919431407112 -0.102870517573 -656.921155672338 -0.001724265227 -656.921278224896 -0.000122552558 -656.921296131515 -0.000017906619 -656.921432252524 -0.000136121008 -656.921431509620 0.000000742903 -656.921432571557 -0.000001061936 -656.921432600867 -0.000000029311 -656.921432617062 -0.000000016195 -656.921432618814 -0.000000001752 -656.921432618883 -0.000000000069 -656.921432618857 0.000000000026 -656.921432619 17 6.542132713416e+02 -3.563522115194e+03 1.235765920599e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.29658874e-01 3.29467915e-01 2.98414951e-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 8 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 -0.001794598 0.020446692 0.008672109 0.004435407 -0.062796609 -0.032793132 -0.009110002 -0.005773239 0.000679022 0.000429803 -0.004125883 0.006733535 -0.000985162 0.007480704 -0.004494312 0.003250443 0.001612258 -0.004576358 -0.002656163 -0.000040899 -0.005729121 0.013182069 -0.007742875 0.005321573 -0.003397000 -0.011442985 -0.011517016 -0.009508025 0.054087317 0.024079658 0.002355111 0.005548316 -0.000547139 -0.000337623 -0.008929201 0.004658682 0.000800435 -0.006449756 0.007930771 0.001009588 -0.004530927 -0.001208983 0.002655465 0.000362649 0.002874766 0.004025788 0.000077569 0.003676290 -0.003788338 -0.001652801 -0.003540324 0.002526680 -0.008864063 -0.000791690 -0.004742630 0.000717177 0.005039758 0.003275565 0.000244334 -0.003916186 0.001926173 -0.001948239 0.000660628 -0.001469025 0.002831006 -0.000515340 -0.002563977 0.012171548 0.011584513 -0.013725058 0.010043890 0.001073508 0.004729417 -0.004392373 -0.001495727 0.002071328 -0.001016134 -0.000083449 0.001127708 0.003280135 -0.000737824 0.001451403 0.002066530 -0.001896229 -0.001158108 0.004599248 -0.004680137 -0.003743947 -0.005195924 -0.001346570 -0.000482790 0.005846219 -0.004721347 0.006684639 -0.001713941 0.000609991 -0.002370060 0.002507202 0.006416407 0.006441417 -0.001775612 0.000234344 -0.000545935 0.004468667 -0.005654672 0.062796609 0.010470324 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.931830484345 -656.931844915981 -0.000014431636 -656.931844801638 0.000000114343 -656.931845005540 -0.000000203903 -656.931845039315 -0.000000033775 -656.931845048211 -0.000000008896 -656.931845048762 -0.000000000551 -656.931845048766 -0.000000000004 -656.931845048752 0.000000000014 -656.931845049 9 6.535404923123e+02 -3.543894519913e+03 1.226370149676e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 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 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 -18.798498 -18.754059 -10.019940 -9.946666 -9.915273 -9.913699 -9.907345 -9.905122 -9.896950 -9.896458 -9.894770 -9.893446 -9.888956 -9.883941 -9.880799 -0.998433 -0.921678 -0.803498 -0.736325 -0.695145 -0.665173 -0.648924 -0.628356 -0.613542 -0.591948 -0.544437 -0.503152 -0.499639 -0.483551 -0.464279 -0.460478 -0.439305 -0.429326 -0.416490 -0.398226 -0.396112 -0.388157 -0.374732 -0.363746 -0.350057 -0.346430 -0.337168 -0.332694 -0.318843 -0.312136 -0.307333 -0.302919 -0.297012 -0.295338 -0.288538 -0.285021 -0.281492 -0.280100 -0.271498 -0.245001 -0.223098 -0.206753 -0.045193 -0.020846 0.047205 0.082462 0.096051 0.099693 0.104381 0.108494 0.113486 0.120809 0.121796 0.127959 0.131948 0.136278 0.139359 0.142187 0.143634 0.152817 0.155230 0.165473 0.173590 0.175720 0.183033 0.189948 0.192085 0.193441 0.202847 0.207598 0.212907 0.213773 0.217892 0.225486 0.228906 0.249729 0.256806 0.272457 0.280793 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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 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 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 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 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 1.13242 0.85925 0.95183 0.90179 0.98177 1.20248 1.22541 0.17215 0.39860 0.43558 1.13252 0.85916 0.97434 0.85489 1.29744 1.04528 1.03686 0.43303 0.28434 0.32868 1.17441 0.81405 0.72908 0.62400 0.88950 0.83906 0.86159 0.15233 0.03722 0.13892 1.17439 0.81414 0.72830 0.60180 0.87546 0.85530 0.87042 0.10073 0.09499 0.08792 1.17434 0.81398 0.72508 0.62753 0.84449 0.92234 0.85079 0.04006 0.18126 0.05368 1.17436 0.81413 0.72796 0.64652 0.87559 0.88068 0.88452 0.19107 0.11334 0.21666 1.17433 0.81419 0.72359 0.65505 0.85186 0.90639 0.88623 0.12885 0.19621 0.16271 1.17447 0.81409 0.75465 0.51396 0.86252 0.83406 0.87819 0.02107 0.20556 0.16187 1.17449 0.81411 0.75629 0.51685 0.91594 0.81543 0.83705 0.14464 0.17847 0.07089 1.17468 0.81382 0.80814 0.26335 0.88319 0.78756 0.75238 0.05510 0.10485 0.14235 1.17442 0.81414 0.74735 0.63017 0.68134 0.94215 0.95559 0.05670 0.17421 0.15227 1.17430 0.81421 0.72648 0.62378 0.87917 0.89398 0.88829 0.10474 0.14528 0.14763 1.17436 0.81420 0.72390 0.55780 0.84246 0.87449 0.88039 0.03618 0.06147 0.06569 1.17426 0.81435 0.72467 0.69682 0.91776 0.90860 0.87572 0.22587 0.21964 0.14817 1.17427 0.81435 0.72481 0.69476 0.89899 0.88710 0.91453 0.19848 0.17250 0.23310 0.51783 0.22665 0.51835 0.24062 0.51428 0.21198 0.51410 0.23952 0.51330 0.23594 0.51118 0.22626 0.51589 0.26223 0.51346 0.24677 0.51376 0.24778 0.51752 0.24802 0.51171 0.24734 0.51287 0.27839 0.51268 0.25621 0.51719 0.27763 0.51054 0.26514 0.51160 0.28106 0.51110 0.27750 0.51110 0.27340 0.51093 0.27253 0.51190 0.27867 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 O 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 -0.261291 -0.246519 -0.260158 -0.203460 -0.233547 -0.524818 -0.499405 -0.220437 -0.224147 0.214578 -0.328333 -0.397880 -0.030947 -0.705857 -0.712883 0.255520 0.241034 0.273737 0.246384 0.250766 0.262556 0.221888 0.239772 0.238462 0.234458 0.240948 0.208746 0.231107 0.205188 0.224327 0.207341 0.211404 0.215503 0.216532 0.209431 0.00000 2.55302693e-01 2.88476730e-01 4.15486279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6489 0.7332 1.0561 1.4401 -81.2776 -92.3189 -93.3448 -1.4136 2.5759 -1.9458 7.7028 -3.3385 -4.3644 -1.4136 2.5759 -1.9458 -38.6955 -47.5295 29.9095 -18.8421 -9.5412 -2.8694 -16.7976 -7.6121 9.3912 -6.6620 -5447.5183 -525.3166 -577.1564 82.2979 49.1107 146.9455 -30.0573 3.2361 -26.0300 -1011.1948 -1041.7681 -177.4167 -5.8239 -7.1551 46.0678 0 -656.931845 4.999E-9 2.981E-5 5.7268633,-2.4820676,-3.2447957,-1.0509828,1.9151118,-1.4466892 C01 [X(C13H20O2)] 0.2553027 0.2884767 0.4154863 @ 0.000086674 0.000026411 0.000044123 0.000021886 0.000023824 0.000008722 0.000020923 -0.000000770 -0.000040965 0.000011378 -0.000008941 -0.000027413 0.000068023 -0.000012883 0.000045535 0.000004707 -0.000030143 0.000051443 -0.000053514 0.000059007 -0.000053953 0.000005483 0.000098724 -0.000045076 -0.000030213 -0.000095860 0.000049559 -0.000126808 -0.000043132 -0.000047208 -0.000038445 0.000002944 -0.000034834 0.000017836 0.000018687 0.000026817 -0.000010601 -0.000011368 0.000018665 0.000000855 0.000005693 -0.000014209 -0.000012399 0.000014877 -0.000009453 -0.000016374 -0.000027941 0.000002090 0.000005100 0.000008184 -0.000001589 -0.000015283 -0.000008833 0.000000170 0.000002044 0.000012503 -0.000011126 -0.000014093 0.000018329 -0.000010542 0.000024367 -0.000008521 0.000015744 0.000023758 -0.000004680 -0.000000218 -0.000010820 -0.000004276 -0.000030594 0.000025217 -0.000017401 0.000002697 -0.000005478 -0.000002626 0.000004811 0.000013014 -0.000002589 0.000012696 0.000012964 -0.000007290 -0.000005776 -0.000004765 0.000001292 -0.000018192 0.000007912 -0.000020132 0.000016799 0.000004931 0.000013669 0.000009933 0.000004917 -0.000009241 0.000016369 -0.000006134 0.000013077 0.000012799 -0.000002988 -0.000003500 -0.000010899 -0.000002387 -0.000001263 0.000007074 -0.000011685 0.000004168 0.000016003 188.13789999999995 AuxInfo=1/0/N:14,15,9,8,12,11,6,7,13,4,3,5,10,2,1/E:(1,2)/CRV:3.3,4.3,13.3,14.1/rA:35OO1CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s12;s13;s13;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000276047 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:14,15,9,8,12,11,6,7,13,4,3,5,10,2,1/E:(1,2)/CRV:3.3,4.3,13.3,14.1/rA:35OO1CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s12;s13;s13;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31437.inp" -scrdir="/scratch/" chk=000276047-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 000276047 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 16 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 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 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 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 (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| 0.000464 0.000111 0.068878 0.029348 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.136564e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1007.0520459596 190 440 190 57 57 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 35 35 35 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,9,8,12,11,6,7,13,4,3,5,10,2,1/E:(1,2)/CRV:3.3,4.3,13.3,14.1/rA:35OO1CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s12;s13;s13;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333941 0.000000 3.269634 3.328479 0.000000 4.771546 3.892817 2.276711 0.000000 2.395691 2.483210 1.607139 2.469891 0.000000 4.244481 3.353208 1.559560 1.561540 2.432227 0.000000 3.750985 2.977941 2.472037 1.580838 1.566300 2.406738 0.000000 4.434357 4.697861 1.532142 2.338352 2.491869 2.383457 2.897297 0.000000 5.189088 4.952391 2.335012 1.534210 2.885959 2.381860 2.497317 1.365774 0.000000 1.400087 1.255740 2.564754 3.593037 1.518377 3.141982 2.576481 3.843760 4.311143 0.000000 1.496761 2.765512 4.551659 6.026579 3.789576 5.335222 5.006355 5.839266 6.593794 2.464058 0.000000 2.487371 3.349550 4.743681 6.458968 4.480731 5.428895 5.758569 6.131504 7.009512 3.229000 1.536464 0.000000 3.901601 4.537248 6.276220 7.921376 5.989152 6.854708 7.193476 7.680349 8.544760 4.647057 2.599016 1.556974 0.000000 4.525715 4.503752 6.929830 8.226389 6.458425 7.246173 7.415507 8.406035 9.081150 4.979035 3.146717 2.580180 1.549016 0.000000 4.484813 5.638008 7.199169 8.959251 6.798645 7.998685 8.103977 8.479664 9.433360 5.532259 3.155759 2.582830 1.549179 2.554680 0.000000 3.065857 3.526186 1.100058 3.337378 2.282454 2.293848 3.459851 2.250628 3.318724 2.741732 4.176462 4.085558 5.592577 6.423684 6.487179 0.000000 5.709651 4.504974 3.333276 1.100214 3.463258 2.285900 2.262218 3.318395 2.250661 4.438760 6.884892 7.314787 8.719270 8.884989 9.828610 4.354637 0.000000 2.426958 3.291377 2.228928 3.216558 1.101299 3.377652 2.243348 2.638150 3.193946 2.135630 3.913141 4.772411 6.273115 6.872132 6.850876 2.730549 4.222579 0.000000 5.148505 4.320192 2.225582 2.232743 3.447935 1.102779 3.424737 2.687183 2.686801 4.149123 6.181842 6.064159 7.442811 7.896148 8.629939 2.698140 2.691227 4.302306 0.000000 4.052017 2.648152 2.241485 2.239428 2.671440 1.103824 2.636157 3.390759 3.388559 2.837861 4.905216 4.945776 6.260614 6.467966 7.515512 2.732696 2.722231 3.749933 1.813498 0.000000 3.890720 2.499659 3.192394 2.215930 2.206213 2.795867 1.103886 3.896126 3.467411 2.573897 4.902845 5.677570 6.989663 6.984032 7.987097 4.057964 2.536070 3.005791 3.826251 2.583432 0.000000 4.293306 3.827964 3.263588 2.242814 2.228024 3.389020 1.102441 3.280974 2.721846 3.316673 5.596397 6.525781 7.955171 8.181926 8.732954 4.259257 2.734904 2.417914 4.326604 3.726489 1.795406 0.000000 4.835622 5.517012 2.334172 3.408964 3.235225 3.405673 3.847265 1.093319 2.211653 4.529223 6.238141 6.494136 8.029987 8.911353 8.682615 2.675091 4.351998 3.057568 3.571078 4.393452 4.882943 4.070784 0.000000 6.148366 5.946117 3.405280 2.339721 3.832982 3.404391 3.251292 2.208022 1.093659 5.301233 7.585389 8.065277 9.606724 10.141593 10.452479 4.350174 2.681824 3.974173 3.568907 4.392368 4.201278 3.158276 2.700070 0.000000 2.055040 3.750494 5.267608 6.806930 4.429471 6.222753 5.696072 6.406847 7.226794 3.283416 1.101170 2.204812 2.901919 3.574606 2.875583 4.868330 7.707518 4.292257 7.078506 5.894084 5.676961 6.133374 6.665493 8.161807 0.000000 2.120385 2.430466 4.990000 6.104882 4.046211 5.514776 4.982746 6.323570 6.887153 2.577969 1.103593 2.196876 2.902539 2.864128 3.598641 4.790663 6.836899 4.313465 6.423636 4.919906 4.644232 5.568147 6.861915 7.867379 1.811807 0.000000 2.671481 4.004048 4.580716 6.560608 4.556505 5.484405 5.985651 5.837779 6.878910 3.585123 2.159891 1.107880 2.187517 3.526500 2.808417 3.748319 7.502289 4.707244 6.018381 5.198938 6.101013 6.721514 6.030709 7.911696 2.530222 3.092484 0.000000 2.728831 2.835761 4.289928 5.860326 4.206431 4.705266 5.334896 5.771978 6.548383 2.974802 2.157082 1.107015 2.183210 2.801580 3.525128 3.679923 6.637296 4.738759 5.274742 4.105490 5.178589 6.227572 6.268354 7.632762 3.095459 2.504291 1.786287 0.000000 4.630192 5.143039 6.559973 8.285298 6.529810 7.067276 7.745509 7.963603 8.876291 5.278290 3.507168 2.143761 1.110291 2.158691 2.158361 5.767046 9.070683 6.882844 7.506995 6.481247 7.576081 8.585261 8.284625 9.954380 3.880321 3.873536 2.452168 2.446095 0.000000 4.581188 4.035235 6.567130 7.685810 6.184998 6.660659 6.994821 8.085529 8.657465 4.725982 3.414532 2.783540 2.205239 1.105601 3.523433 6.130445 8.254652 6.761574 7.262524 5.788197 6.480803 7.842373 8.692646 9.725486 4.113272 3.000243 3.788863 2.551492 2.538602 0.000000 4.330668 4.337049 7.033367 8.187567 6.314961 7.390011 7.196765 8.465923 9.068475 4.806973 2.915884 2.923914 2.209461 1.106283 2.809722 6.652882 8.831895 6.650411 8.159053 6.621595 6.714425 7.855238 8.990663 10.091213 3.202111 2.374349 3.927625 3.278497 3.095977 1.786430 0.000000 5.600040 5.580338 7.987310 9.295857 7.560344 8.275500 8.510355 9.467632 10.159782 6.084144 4.187955 3.535689 2.198323 1.105748 2.821015 7.436544 9.932507 7.965876 8.876487 7.473698 8.053000 9.280689 9.952704 11.226002 4.480536 3.919730 4.358339 3.773888 2.474101 1.789953 1.782434 0.000000 4.519740 6.007791 7.053332 8.988821 6.789245 8.008775 8.208377 8.223255 9.288057 5.691556 3.436534 2.793558 2.207794 3.525305 1.106351 6.250327 9.927843 6.732538 8.581386 7.662785 8.238800 8.810710 8.292911 10.281760 3.039209 4.147323 2.565805 3.794389 2.537584 4.383333 3.828320 3.840752 0.000000 5.565409 6.557033 8.229847 9.970172 7.861751 8.962368 9.134439 9.535704 10.485895 6.557998 4.193873 3.537709 2.198082 2.818572 1.105744 7.494030 10.810509 7.946655 9.555889 8.424296 8.962488 9.784246 9.742737 11.516668 3.925944 4.499432 3.782817 4.355023 2.474964 3.839224 3.168579 2.633821 1.788111 0.000000 4.286391 5.528657 7.304111 8.938790 6.669468 8.144438 7.918821 8.540005 9.428241 5.389477 2.925464 2.926074 2.209844 2.810441 1.106415 6.714999 9.800233 6.627299 8.885861 7.669035 7.773556 8.439390 8.758181 10.409807 2.375261 3.238668 3.282285 3.927693 3.096001 3.825655 2.611892 3.172901 1.789639 1.780905 0.000000 C13H20O2 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 0 188.13789999999995 AuxInfo=1/0/N:14,15,9,8,12,11,6,7,13,4,3,5,10,2,1/E:(1,2)/CRV:3.3,4.3,13.3,14.1/rA:35OO1CCCCCC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3s4;s4s5;s3;s4s8;s1s2s5;s1;s11;s12;s13;s13;s3;s4;s5;s6;s6;s7;s7;s8;s9;s11;s11;s12;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6374770 0.2399699 0.2333849 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= 8515 NPrTT= 42570 LenC2= 7665 LenP2D= 25116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.93D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -656.576506553431 -656.564893002756 0.011613550675 -656.783592964583 -0.218699961827 -656.022234928321 0.761358036262 -656.860415830770 -0.838180902449 -656.929122995698 -0.068707164928 -656.931465485903 -0.002342490205 -656.931637712421 -0.000172226518 -656.931654679825 -0.000016967404 -656.931738475222 -0.000083795396 -656.931737506951 0.000000968271 -656.931738949667 -0.000001442716 -656.931738930325 0.000000019342 -656.931738982072 -0.000000051747 -656.931738984060 -0.000000001988 -656.931738984109 -0.000000000049 -656.931738984117 -0.000000000008 -656.931738984 17 6.535408089125e+02 -3.543895048953e+03 1.226370455097e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123663. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.58D-15 1.00D-09 XBig12= 1.73D+02 5.11D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.58D-15 1.00D-09 XBig12= 9.55D+01 3.26D+00. 105 vectors produced by pass 2 Test12= 7.58D-15 1.00D-09 XBig12= 1.92D-01 3.64D-02. 105 vectors produced by pass 3 Test12= 7.58D-15 1.00D-09 XBig12= 6.97D-05 6.43D-04. 50 vectors produced by pass 4 Test12= 7.58D-15 1.00D-09 XBig12= 4.01D-09 5.17D-06. 3 vectors produced by pass 5 Test12= 7.58D-15 1.00D-09 XBig12= 2.17D-13 5.91D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.00D-09 XBig12= 1.99D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 475 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.026 2.359 129.039 1.549 0.705 112.213 250.735 13.518 246.990 0.524 8.344 189.789 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1843.900S 2018-03-19T17:33:52.000+01:00 -18.79850 -18.75406 -10.01995 -9.94667 -9.91527 -9.91369 -9.90735 -9.90511 -9.89692 -9.89643 -9.89478 -9.89345 -9.88896 -9.88393 -9.88080 -0.99844 -0.92168 -0.80347 -0.73633 -0.69514 -0.66517 -0.64892 -0.62835 -0.61354 -0.59195 -0.54444 -0.50315 -0.49964 -0.48355 -0.46426 -0.46047 -0.43930 -0.42932 -0.41649 -0.39822 -0.39612 -0.38816 -0.37473 -0.36374 -0.35005 -0.34643 -0.33717 -0.33269 -0.31884 -0.31213 -0.30733 -0.30292 -0.29701 -0.29534 -0.28854 -0.28502 -0.28149 -0.28010 -0.27150 -0.24500 -0.22310 -0.20673 -0.04520 -0.02084 0.04719 0.08245 0.09605 0.09969 0.10438 0.10848 0.11349 0.12082 0.12180 0.12796 0.13195 0.13629 0.13937 0.14219 0.14364 0.15282 0.15523 0.16548 0.17359 0.17572 0.18304 0.18995 0.19209 0.19345 0.20285 0.20760 0.21291 0.21377 0.21789 0.22549 0.22890 0.24973 0.25680 0.27245 0.28080 0.28452 0.28755 0.29554 0.29940 0.30278 0.31368 0.31459 0.32413 0.32962 0.33798 0.34400 0.34986 0.35275 0.35751 0.37945 0.38177 0.40524 0.41479 0.41907 0.42524 0.42784 0.43467 0.44375 0.45254 0.45596 0.47094 0.47485 0.47746 0.49281 0.50016 0.51457 0.52510 0.53959 0.55771 0.57247 0.59430 0.60593 0.62582 0.65607 0.66221 0.70639 0.75341 0.78431 0.81658 0.83944 0.84900 0.88820 0.90265 0.92243 0.93502 0.94407 0.95232 0.97325 0.99535 1.01245 1.02807 1.03648 1.04424 1.06025 1.06382 1.08798 1.10209 1.11873 1.12875 1.15707 1.17262 1.18885 1.19754 1.21091 1.22389 1.24355 1.25088 1.28815 1.29200 1.31416 1.35365 1.36288 1.41822 1.50955 1.71424 1.76137 22.38308 22.47738 22.48619 22.55862 22.57359 22.60449 22.62766 22.64152 22.64531 22.66373 22.67293 22.67808 22.70615 41.52860 41.56235 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 O 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 -0.261238 -0.246493 -0.260053 -0.203209 -0.233496 -0.525081 -0.499520 -0.220583 -0.224041 0.214481 -0.328384 -0.397747 -0.031219 -0.705831 -0.712620 0.255527 0.241008 0.273745 0.246412 0.250774 0.262583 0.221891 0.239798 0.238384 0.234475 0.240961 0.208697 0.231091 0.205258 0.224353 0.207361 0.211401 0.215458 0.216480 0.209378 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 O O C C C C C C C C C C C C C -0.261238 -0.246493 -0.004527 0.037799 0.040250 -0.027895 -0.015046 0.019215 0.014344 0.214481 0.147051 0.042040 0.174039 -0.062716 -0.071304 0.00000 -2.39651901e-01 -5.11088999e-01 -4.91949716e-02 1.78025747e+02 2.35932667e+00 1.29038527e+02 1.54910045e+00 7.05253659e-01 1.12212917e+02 -23.9946 -7.8837 -0.0003 0.0005 0.0005 4.0344 20.1888 30.4808 36.8831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.6103 29.9059 35.6946 63.0614 95.7738 108.5262 157.0876 201.0737 220.5385 237.4083 259.0346 286.1762 313.4690 348.7994 362.4791 366.5100 428.0226 475.1219 489.7433 556.1106 630.6387 671.8336 692.5806 718.7183 772.9603 776.4992 789.0126 792.8718 821.9328 857.4899 864.8687 901.3492 910.1292 915.6385 919.3277 930.6671 950.2326 953.6340 962.2833 981.8278 997.2273 999.0556 1012.9759 1019.7898 1032.3041 1089.0545 1105.6781 1117.6892 1134.4769 1140.5740 1153.3990 1161.9754 1181.1663 1192.7890 1230.9938 1235.5803 1252.3214 1263.7186 1272.0179 1280.0852 1284.4567 1297.1185 1322.3088 1332.3067 1334.6922 1343.8973 1377.1565 1381.3285 1399.5550 1452.1422 1460.2224 1465.8975 1471.0293 1474.8691 1479.7536 1485.0095 1492.3676 1578.7958 1625.3701 2965.3363 2971.9436 2976.3641 2988.6235 3021.2346 3023.3667 3034.6302 3042.7834 3064.0482 3066.0438 3068.4885 3072.4124 3075.4165 3083.0929 3091.3240 3091.8149 3100.4283 3113.1864 3153.6323 3186.9655 3.5860 3.2766 4.1006 5.4364 2.7115 2.5667 4.0546 3.3744 1.1344 1.0384 3.0824 4.9746 4.2339 2.2304 2.2720 2.3483 3.7572 1.8333 2.8055 2.8401 3.8900 3.9237 4.9111 1.6552 3.3906 2.1271 2.6544 2.5021 2.7560 2.6047 4.1095 2.3681 2.2741 1.2071 2.2020 1.6380 2.5367 1.3548 2.0340 2.1231 1.8031 2.0002 1.9219 1.7818 1.9808 1.2570 1.4243 1.8380 1.9203 1.3040 1.5593 2.0119 1.3190 1.9395 1.3272 1.1994 1.5319 1.3379 1.6530 1.4640 1.4095 1.1666 1.7162 1.4874 1.4647 1.3972 1.3433 1.2243 1.2133 1.0951 1.0869 1.0450 1.0891 1.1091 1.0548 1.0505 1.0532 5.6796 8.5039 1.0797 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