Gaussian 09 GINC-KIMIK2021 CBGUSER 000214218 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 217.1543031999999 0 1 AuxInfo=1/0/N:8,16,17,6,7,14,15,10,4,5,9,12,13,11,1,3,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5582.inp" -scrdir="/scratch/" chk=000214218.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000214218 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 19 16 14 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 18.9984033 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 13 11 4 5 9 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 28 29 11 30 31 12 13 14 15 16 32 17 33 17 34 35 1.3339 1.2085 1.5013 1.5009 1.499 1.538 1.1111 1.1119 1.5378 1.1113 1.1115 1.5336 1.1047 1.1087 1.5337 1.1085 1.1047 1.1054 1.1063 1.538 1.1139 1.1111 1.5062 1.1145 1.1091 1.5042 1.3984 1.4024 1.3984 1.3973 1.0917 1.397 1.0891 1.4006 1.0893 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 3 10 10 28 9 9 9 11 11 30 2 2 10 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 12 12 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 110.9788 110.6176 110.9272 109.8283 112.7183 107.7441 109.8926 109.3862 107.1721 109.8876 107.8338 112.6631 109.5044 109.8715 106.9833 111.1378 109.6459 109.2678 110.5824 109.5727 106.5176 111.0333 109.3171 109.6963 109.5736 110.5811 106.5289 109.8534 110.1845 110.1896 110.1956 110.1867 106.1742 108.3715 109.8294 113.7937 108.879 109.9844 105.8839 111.909 109.3822 110.5371 109.9179 110.707 104.099 124.051 121.2694 114.645 122.7741 119.4105 117.7999 118.8576 118.1237 123.0184 120.3959 119.5307 120.0728 117.9478 121.1056 120.946 120.4054 119.7703 119.8232 120.4268 119.6717 119.9012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 9 9 30 30 31 31 2 2 10 10 11 11 14 14 11 11 13 13 1 1 12 12 12 12 32 32 13 13 33 33 14 14 34 34 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 18 19 6 18 19 7 20 21 7 20 21 10 28 29 10 28 29 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 30 31 11 30 31 11 30 31 2 12 2 12 2 12 13 14 13 14 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 35 59.741 -63.1535 178.8097 -176.6877 60.4179 -57.6189 -59.85 -179.1482 63.0221 176.7562 57.458 -60.3717 153.2586 34.4297 -84.0576 -83.1403 158.0308 39.5435 -57.4012 -179.9645 63.6386 67.1447 -55.4187 -171.8156 -175.4567 61.9799 -54.417 57.5237 -63.4827 -179.95 175.7945 54.7881 -61.6792 -66.9786 172.015 55.5477 55.1576 176.7448 -66.4219 177.1783 -61.2345 55.5988 -65.7029 55.8843 172.7176 -55.1698 -176.7504 66.4113 65.6854 -55.8951 -172.7334 -177.1822 61.2372 -55.6011 -168.089 -46.0334 68.0179 -48.661 73.3946 -172.5541 66.9426 -171.0017 -56.9505 1.5151 179.3926 -120.2333 57.6442 125.3129 -56.8097 -105.731 72.8085 76.3265 -105.134 -0.5384 179.2468 -179.1002 0.6851 -179.5254 0.1811 -0.9136 178.7929 179.6733 -0.0707 -0.1134 -179.8575 0.5945 -179.78 -179.1105 0.515 -0.2377 179.9638 179.5068 -0.2918 -0.0008 179.7973 -179.6261 0.172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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= 9591 NPrTT= 48616 LenC2= 8352 LenP2D= 27039. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.41D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00259 0.00483 0.00517 0.00546 0.00578 0.00744 0.01574 0.01728 0.02007 0.02095 0.02101 0.02109 0.02118 0.02125 0.02131 0.02193 0.02788 0.02913 0.03005 0.03883 0.04000 0.04253 0.04419 0.04482 0.04888 0.04992 0.05319 0.05453 0.05474 0.05813 0.06088 0.06640 0.07864 0.07962 0.07983 0.08476 0.08971 0.09097 0.09168 0.09184 0.09554 0.11958 0.12407 0.12889 0.13027 0.15103 0.15814 0.15847 0.16004 0.16027 0.16074 0.18941 0.20835 0.21722 0.22014 0.22557 0.23268 0.23945 0.24758 0.25302 0.26921 0.27446 0.28122 0.28425 0.28611 0.29089 0.30568 0.31480 0.31907 0.32040 0.32285 0.32369 0.32405 0.32456 0.32464 0.32583 0.32711 0.32752 0.32787 0.33010 0.33085 0.33172 0.33177 0.33453 0.33997 0.34660 0.34757 0.34926 0.34978 0.39137 0.41364 0.42037 0.44386 0.45790 0.47321 0.49480 0.54411 0.94914 RFO step: Lambda=-7.45334559D-08. 1 2 3 0.00081892 0.00000149 0.00000000 0.00000037 0.00000005 0.00000005 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 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 2.67277 2.39473 2.81056 2.80839 2.80608 2.91339 2.12326 2.09046 2.91560 2.08792 2.12457 2.92087 2.09236 2.09245 2.91998 2.09222 2.09234 2.09112 2.09759 2.90703 2.08765 2.11549 2.87722 2.09521 2.09206 2.86029 2.67601 2.69354 2.65541 2.65765 2.06948 2.66660 2.06683 2.67759 2.06838 2.06922 1.93718 1.94056 1.97024 1.94289 1.93796 1.88737 1.90104 1.92181 1.87147 1.94292 1.90098 1.93192 1.90930 1.90597 1.87126 1.93201 1.90861 1.89789 1.93293 1.91189 1.87941 1.93557 1.89582 1.90804 1.91138 1.93242 1.87940 1.91807 1.93049 1.90803 1.93011 1.90913 1.86717 1.95370 1.88749 1.95796 1.89424 1.91318 1.85331 1.97057 1.90729 1.95499 1.90675 1.89130 1.82708 2.11432 2.07219 2.09667 2.20764 2.04889 2.02666 2.10159 2.02597 2.15562 2.12698 2.03437 2.12184 2.07180 2.08391 2.12748 2.09266 2.09460 2.09592 2.09264 2.08787 2.10268 1.02811 -1.09312 3.14138 -3.04643 1.11553 -0.93315 -1.02283 -3.12950 1.10051 3.06820 0.96152 -1.09165 2.87991 0.79407 -1.24398 -1.21294 2.98440 0.94635 -0.99209 -3.12635 1.10901 1.15050 -0.98375 -3.03158 -3.08509 1.06384 -0.98399 0.98439 -1.11694 3.11994 3.08617 0.98485 -1.06147 -1.15398 3.02788 0.98157 0.94166 3.07772 -1.15385 3.06164 -1.08549 0.96613 -1.15107 0.98499 3.03660 -0.93859 -3.07487 1.15626 1.15348 -0.98281 -3.03487 -3.05989 1.08701 -0.96505 -2.95675 -0.83095 1.18554 -0.87488 1.25092 -3.01578 1.14219 -3.01519 -0.99870 0.03509 -3.10736 -2.09101 1.04972 2.21115 -0.93131 3.11282 -0.02867 -0.02793 3.11377 -0.00354 3.14001 3.13794 -0.00169 -3.13963 0.00206 0.00205 -3.13943 -3.13943 0.00076 0.00028 3.14047 -0.00104 3.14076 3.14044 -0.00095 0.00084 3.14157 -3.13931 0.00141 -0.00047 -3.14119 3.14092 0.00020 -0.00007 -0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00001 -0.00003 0.00004 0.00002 0.00000 0.00003 -0.00004 0.00000 -0.00006 0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00003 -0.00004 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 0.00004 0.00000 -0.00009 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00004 -0.00004 0.00007 0.00004 0.00010 -0.00011 0.00001 0.00000 0.00009 0.00004 -0.00008 0.00001 -0.00008 0.00002 0.00006 0.00000 -0.00001 0.00000 0.00008 -0.00009 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00004 0.00003 0.00004 0.00000 -0.00004 -0.00002 -0.00001 -0.00006 0.00014 -0.00009 -0.00007 0.00001 0.00007 0.00008 -0.00028 0.00018 -0.00041 0.00033 0.00008 0.00009 -0.00002 -0.00007 0.00015 -0.00013 -0.00002 0.00013 -0.00007 -0.00006 0.00004 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0.00003 -0.00001 0.00001 -0.00002 -0.00006 0.00005 0.00001 -0.00003 0.00010 0.00006 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 0.00003 0.00007 0.00005 0.00006 0.00009 0.00007 0.00007 0.00011 0.00008 0.00062 0.00055 0.00069 0.00059 0.00052 0.00066 0.00056 0.00049 0.00063 0.00067 0.00117 0.00077 0.00127 0.00066 0.00116 -0.00076 -0.00077 -0.00126 -0.00126 -0.00020 0.00024 -0.00019 0.00025 -0.00007 0.00009 -0.00007 0.00008 0.00024 0.00015 -0.00018 -0.00027 -0.00016 -0.00007 -0.00032 -0.00024 -0.00007 0.00009 0.00003 0.00019 0.00023 0.00007 0.00014 -0.00002 -0.00022 -0.00011 0.00007 0.00004 -0.00007 -0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00011 0.00006 0.00011 -0.00015 0.00013 0.00002 0.00007 0.00010 -0.00012 0.00001 -0.00015 0.00003 0.00008 0.00000 -0.00001 -0.00003 0.00009 -0.00018 -0.00004 -0.00007 -0.00002 0.00003 0.00004 0.00005 0.00002 -0.00003 -0.00014 0.00005 0.00007 0.00003 0.00001 0.00005 -0.00003 -0.00008 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00004 -0.00004 -0.00002 0.00006 0.00000 0.00000 -0.00005 -0.00004 0.00002 -0.00005 0.00018 -0.00009 -0.00019 0.00010 0.00006 0.00009 -0.00036 0.00022 -0.00043 0.00024 0.00023 0.00013 0.00000 -0.00013 0.00007 -0.00009 0.00002 0.00025 -0.00009 -0.00016 0.00007 -0.00019 0.00012 0.00015 -0.00017 0.00002 -0.00005 0.00007 -0.00002 -0.00003 0.00002 0.00001 0.00007 0.00010 0.00009 -0.00013 -0.00010 -0.00011 -0.00006 -0.00012 -0.00006 -0.00001 -0.00007 -0.00001 -0.00002 0.00013 0.00000 -0.00013 0.00001 -0.00012 -0.00002 0.00004 -0.00001 -0.00011 -0.00005 -0.00010 0.00000 0.00006 0.00001 -0.00005 -0.00010 -0.00009 -0.00004 -0.00009 -0.00008 0.00007 0.00002 0.00002 -0.00005 -0.00007 -0.00004 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 0.00010 0.00010 0.00012 0.00013 0.00013 0.00015 0.00010 0.00010 0.00012 0.00164 0.00090 0.00108 0.00170 0.00096 0.00115 0.00173 0.00098 0.00117 0.00117 0.00124 0.00188 0.00194 0.00170 0.00177 -0.00152 -0.00171 -0.00158 -0.00177 -0.00012 0.00010 0.00007 0.00029 0.00002 0.00021 -0.00015 0.00004 0.00001 -0.00003 -0.00021 -0.00024 -0.00006 -0.00004 -0.00026 -0.00023 -0.00003 0.00012 0.00001 0.00016 0.00016 0.00000 0.00013 -0.00002 2.67255 2.39462 2.81063 2.80843 2.80601 2.91338 2.12327 2.09044 2.91556 2.08789 2.12461 2.92084 2.09235 2.09244 2.92000 2.09224 2.09234 2.09111 2.09760 2.90706 2.08761 2.11560 2.87728 2.09532 2.09191 2.86042 2.67603 2.69361 2.65551 2.65753 2.06950 2.66645 2.06687 2.67767 2.06837 2.06921 1.93714 1.94065 1.97006 1.94285 1.93789 1.88736 1.90107 1.92185 1.87152 1.94294 1.90095 1.93178 1.90935 1.90603 1.87129 1.93203 1.90866 1.89787 1.93285 1.91191 1.87944 1.93556 1.89582 1.90807 1.91142 1.93237 1.87938 1.91814 1.93049 1.90804 1.93006 1.90909 1.86719 1.95365 1.88766 1.95787 1.89405 1.91328 1.85337 1.97066 1.90693 1.95521 1.90632 1.89154 1.82731 2.11445 2.07219 2.09654 2.20771 2.04880 2.02668 2.10184 2.02588 2.15546 2.12705 2.03418 2.12196 2.07195 2.08374 2.12750 2.09262 2.09467 2.09590 2.09261 2.08789 2.10269 1.02818 -1.09302 3.14147 -3.04656 1.11543 -0.93327 -1.02289 -3.12962 1.10046 3.06819 0.96145 -1.09165 2.87990 0.79420 -1.24398 -1.21308 2.98441 0.94623 -0.99211 -3.12630 1.10900 1.15039 -0.98380 -3.03168 -3.08509 1.06390 -0.98398 0.98434 -1.11704 3.11984 3.08613 0.98476 -1.06155 -1.15391 3.02790 0.98159 0.94161 3.07765 -1.15389 3.06161 -1.08554 0.96610 -1.15111 0.98493 3.03657 -0.93848 -3.07478 1.15638 1.15361 -0.98269 -3.03471 -3.05979 1.08711 -0.96492 -2.95511 -0.83006 1.18662 -0.87318 1.25188 -3.01463 1.14392 -3.01421 -0.99754 0.03627 -3.10613 -2.08914 1.05165 2.21285 -0.92954 3.11130 -0.03038 -0.02951 3.11200 -0.00367 3.14011 3.13801 -0.00139 -3.13961 0.00227 0.00190 -3.13940 -3.13942 0.00073 0.00007 3.14023 -0.00111 3.14072 3.14018 -0.00118 0.00082 -3.14149 -3.13930 0.00157 -0.00031 -3.14118 3.14105 0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000014 0.007657 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.200845e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 14 14 15 15 16 16 17 13 11 4 5 9 6 18 19 7 20 21 8 22 23 8 24 25 26 27 10 28 29 11 30 31 12 13 14 15 16 32 17 33 17 34 35 1.4144 1.2672 1.4873 1.4861 1.4849 1.5417 1.1236 1.1062 1.5429 1.1049 1.1243 1.5457 1.1072 1.1073 1.5452 1.1072 1.1072 1.1066 1.11 1.5383 1.1047 1.1195 1.5226 1.1087 1.1071 1.5136 1.4161 1.4254 1.4052 1.4064 1.0951 1.4111 1.0937 1.4169 1.0945 1.095 -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 = -0.0001|-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 4 4 5 3 3 3 6 6 18 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 8 8 24 6 6 6 7 7 26 3 3 3 10 10 28 9 9 9 11 11 30 2 2 10 11 11 13 1 1 12 12 12 16 13 13 17 14 14 17 15 15 16 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 5 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 8 24 25 24 25 25 7 26 27 26 27 27 10 28 29 28 29 29 11 30 31 30 31 31 10 12 12 13 14 14 12 15 15 16 32 32 17 33 33 17 34 34 16 35 35 110.9921 111.1862 112.8865 111.3197 111.0372 108.1384 108.9216 110.1114 107.2274 111.3213 108.9181 110.6908 109.3946 109.2038 107.2155 110.6963 109.3554 108.7413 110.749 109.5435 107.6823 110.8999 108.6224 109.3225 109.5137 110.7193 107.6817 109.8974 110.6092 109.3223 110.5873 109.385 106.981 111.9387 108.145 112.183 108.532 109.6172 106.1868 112.9051 109.2798 112.0125 109.2485 108.3632 104.6841 121.1419 118.7276 120.1304 126.4882 117.3926 116.1191 120.4123 116.0795 123.5082 121.8669 116.5608 121.5723 118.7056 119.399 121.8954 119.9008 120.0117 120.0875 119.8994 119.6261 120.4745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 3 3 3 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 3 3 3 28 28 28 29 29 29 9 9 30 30 31 31 2 2 10 10 11 11 14 14 11 11 13 13 1 1 12 12 12 12 32 32 13 13 33 33 14 14 34 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 18 19 6 18 19 7 20 21 7 20 21 10 28 29 10 28 29 8 22 23 8 22 23 8 22 23 8 24 25 8 24 25 8 24 25 7 26 27 7 26 27 7 26 27 6 26 27 6 26 27 6 26 27 11 30 31 11 30 31 11 30 31 2 12 2 12 2 12 13 14 13 14 1 15 1 15 16 32 16 32 17 33 17 33 17 34 17 34 16 35 16 35 15 35 15 58.9064 -62.6312 179.988 -174.5474 63.9151 -53.4657 -58.6037 -179.3073 63.0548 175.7948 55.0911 -62.5467 165.0068 45.4966 -71.2749 -69.4964 170.9934 54.2219 -56.8427 -179.1264 63.5418 65.9188 -56.365 -173.6968 -176.7628 60.9534 -56.3783 56.4012 -63.9958 178.7592 176.8246 56.4275 -60.8175 -66.118 173.485 56.2399 53.9533 176.3405 -66.1106 175.419 -62.1938 55.3551 -65.9517 56.4356 173.9845 -53.777 -176.1772 66.2488 66.0893 -56.3109 -173.885 -175.3188 62.281 -55.293 -169.4095 -47.6102 67.9262 -50.127 71.6723 -172.7913 65.4429 -172.7578 -57.2214 2.0107 -178.0388 -119.8063 60.1442 126.6896 -53.3599 178.3514 -1.6424 -1.6003 178.4059 -0.2031 179.9095 179.7908 -0.0965 -179.8878 0.1182 0.1177 -179.8763 -179.876 0.0437 0.0158 179.9356 -0.0598 179.9521 179.9339 -0.0542 0.0484 -180.0014 -179.8693 0.081 -0.0269 -179.9767 179.9612 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 217.1543031999999 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2.631123 1.513603 0.000000 1.414369 3.721598 5.520808 6.896415 5.764886 7.926461 6.934572 8.133906 4.646087 3.125248 2.616383 1.416086 0.000000 3.723305 2.782971 6.351784 7.463942 6.907325 8.775452 8.294643 9.238065 5.058657 3.908174 2.511545 1.425362 2.411253 0.000000 2.392155 4.880282 6.907929 8.293857 7.085864 9.289375 8.196005 9.455154 6.049419 4.530335 3.907049 2.485329 1.405181 2.821398 0.000000 4.205646 4.189057 7.594293 8.775235 8.052541 10.031636 9.388378 10.431566 6.371446 5.103382 3.827104 2.475105 2.792330 1.406366 2.447897 0.000000 3.688607 5.062244 7.835800 9.143302 8.131557 10.263015 9.346366 10.530441 6.792627 5.356666 4.376314 2.865271 2.422914 2.443819 1.411102 1.416919 0.000000 6.833689 5.196570 2.161991 1.123582 2.749195 2.182363 3.353205 2.824893 2.762517 4.243877 5.265433 6.714161 7.363003 7.736239 8.765954 9.083329 9.542974 0.000000 6.510846 4.825220 2.111905 1.106226 3.396513 2.184816 3.927349 3.501648 2.626420 3.971093 4.902776 6.321085 6.986107 7.316460 8.371115 8.649625 9.118748 1.795105 0.000000 3.944248 4.929364 2.119925 3.402044 1.104878 3.927154 2.175627 3.497226 2.681927 2.689792 4.123838 4.974856 4.933333 6.326165 6.190394 7.360365 7.303579 3.752389 4.216917 0.000000 5.495990 5.234550 2.157146 2.747482 1.124276 3.360781 2.187593 2.835636 2.776120 3.560979 4.821395 5.965487 6.253169 7.164458 7.566880 8.343139 8.521106 2.567053 3.743179 1.794448 0.000000 8.148631 7.190237 3.450345 2.175845 3.928145 1.107231 3.500385 2.197188 4.621037 5.904597 7.110349 8.470524 8.912474 9.600422 10.288519 10.896452 11.209023 2.481443 2.521174 4.970886 4.171160 0.000000 6.908090 6.690238 2.769358 2.167915 3.344672 1.107275 2.815561 2.181781 4.103374 5.042341 6.357354 7.551728 7.792593 8.778455 9.110138 9.976230 10.126116 3.092001 2.482108 4.156963 4.047738 1.787957 0.000000 5.554745 6.733168 2.771568 3.345572 2.167301 2.816144 1.107157 2.180897 4.122160 4.476253 5.996097 6.886948 6.732397 8.277076 7.938320 9.300155 9.152259 4.044045 4.162095 2.469859 3.094721 3.839336 2.649146 0.000000 6.213641 7.251337 3.449800 3.923795 2.176434 3.500174 1.107217 2.196386 4.644298 5.094768 6.569409 7.476276 7.351258 8.832993 8.539558 9.859402 9.730272 4.160660 4.969339 2.509325 2.485962 4.357614 3.839345 1.787844 0.000000 7.911384 8.195062 3.950449 3.504957 3.507687 2.194913 2.194221 1.106572 5.400198 6.298983 7.755601 8.895544 8.975046 10.207059 10.258733 11.365742 11.390778 3.840382 4.350477 4.342472 3.851121 2.561492 2.506435 2.504366 2.560853 0.000000 7.680565 7.333441 3.384982 2.827430 2.833636 2.180947 2.181346 1.109998 4.605608 5.708321 7.053525 8.304822 8.576657 9.526315 9.913083 10.754890 10.930626 2.653832 3.839077 3.839075 2.668540 2.500021 3.094144 3.093932 2.499718 1.781587 0.000000 4.874461 2.587449 2.108829 2.566007 3.407217 4.004079 4.608237 4.878800 1.104739 2.160375 2.709458 4.175338 5.037003 5.088576 6.409970 6.446278 7.014438 2.935771 2.254553 3.719812 3.718607 4.638110 4.195973 4.803605 5.519543 5.878846 5.156285 0.000000 4.853139 2.839577 2.171048 2.837809 2.732683 4.268493 4.196717 4.638440 1.119470 2.185417 2.851945 4.269785 5.069050 5.217640 6.437425 6.551885 7.076978 2.687113 3.137543 2.990299 2.560342 4.952972 4.783937 4.719019 4.844993 5.733959 4.615097 1.778534 0.000000 2.504763 3.141626 2.663928 3.981260 3.335100 4.929924 4.411023 5.360743 2.173041 1.108740 2.158824 2.907962 3.078626 4.240561 4.424492 5.304731 5.380921 4.663001 4.057311 2.903334 4.090903 5.900099 4.746630 4.180650 5.144049 6.203000 5.927554 2.567200 3.097809 0.000000 2.433893 3.166431 2.859797 4.278931 2.866712 5.309848 4.218123 5.349051 2.206516 1.107069 2.146121 2.845827 2.995864 4.179507 4.334128 5.228306 5.292319 4.610466 4.678366 2.152101 3.259971 6.296731 5.438420 4.325214 4.661315 6.282182 5.655462 3.097417 2.533435 1.754194 0.000000 4.598741 2.374266 6.430044 7.377470 7.111840 8.781012 8.554469 9.350849 5.026999 4.155056 2.636725 2.151022 3.392766 1.095123 3.916150 2.188588 3.447663 7.552391 7.136082 6.676063 7.270501 9.513500 8.858074 8.625350 9.150364 10.362515 9.565089 4.894659 5.065946 4.623980 4.580978 0.000000 2.583441 5.843833 7.375155 8.808724 7.414028 9.671039 8.380745 9.725322 6.691258 5.153194 4.778371 3.459999 2.163245 3.914679 1.093721 3.452084 2.195075 9.335730 8.958082 6.442954 7.958618 10.711648 9.430768 8.036790 8.638509 10.449508 10.236104 7.134171 7.132227 4.917196 4.826306 5.009117 0.000000 5.300129 4.818077 8.517164 9.630206 9.024922 10.938280 10.395037 11.390270 7.228904 6.053975 4.683118 3.461591 3.886859 2.171576 3.440084 1.094538 2.181890 9.888632 9.444681 8.372395 9.261504 11.760954 10.905657 10.336899 10.878779 12.346712 11.677626 7.218185 7.340830 6.299676 6.226090 2.527250 4.362404 0.000000 4.562405 6.129646 8.895608 10.218979 9.147772 11.311235 10.324957 11.548443 7.879736 6.429663 5.471102 3.960247 3.416728 3.438702 2.172057 2.186401 1.094982 10.628702 10.197407 8.281192 9.543170 12.269949 11.146217 10.096787 10.667422 12.385045 11.961888 8.104223 8.160244 6.411672 6.319713 4.360605 2.530390 2.520962 0.000000 1.2453872 0.1786467 0.1604461 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= 203 203 203 203 203 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 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= 9591 NPrTT= 48616 LenC2= 8297 LenP2D= 26844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.32D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -772.757503682421 -772.870134663477 -0.112630981057 -772.997521115748 -0.127386452271 -772.188541862151 0.808979253598 -772.991564993994 -0.803023131843 -773.082070342048 -0.090505348054 -773.082933871175 -0.000863529127 -773.083038962740 -0.000105091565 -773.083070921131 -0.000031958391 -773.083457449070 -0.000386527939 -773.083457749586 -0.000000300515 -773.083457975056 -0.000000225470 -773.083458263376 -0.000000288320 -773.083458302586 -0.000000039211 -773.083458303607 -0.000000001021 -773.083458303803 -0.000000000195 -773.083458303797 0.000000000005 -773.083458304 17 7.698308792902e+02 -4.126537942667e+03 1.422481870647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.36417917e-02 6.79083133e-01 7.34597149e-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 9 8 7 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 -0.031190849 -0.051328142 0.017210110 -0.000177594 -0.026469454 -0.072296769 -0.004034462 -0.013896652 -0.011560348 0.004647542 0.010408136 0.004304946 0.006940143 0.011910736 0.003719797 -0.002397728 0.003988095 -0.004675049 0.001307469 -0.001307923 0.006633928 -0.005303458 0.001497449 0.002775323 -0.001358921 0.012142415 0.002912176 -0.010357469 -0.000502928 0.001231639 0.002167306 0.021290509 0.068013158 0.002157466 0.001322604 -0.002369347 0.023373268 0.037427726 -0.008417818 -0.001380821 0.004937976 -0.006555905 0.001295804 -0.002114393 0.002427637 0.006210859 0.009809370 -0.003061267 0.009921531 0.004077530 0.004617754 -0.001057070 -0.005530915 -0.000432977 -0.000153623 -0.002619876 0.002200782 -0.002340886 -0.000276201 -0.001744574 -0.001576408 -0.003616536 -0.004412244 -0.001283593 -0.000507185 -0.001918903 0.001512622 -0.001384068 0.000175424 0.000804662 -0.000344875 -0.001773816 -0.000364650 -0.002177387 0.001000247 -0.000801545 0.000631826 0.000683004 0.000475900 -0.002268905 -0.001360124 -0.001722569 -0.000391502 0.005857229 -0.002213121 -0.002336727 0.000539318 0.000719458 -0.002810991 -0.002895756 0.003839650 -0.000871817 -0.001109528 -0.001221033 0.000982327 -0.002057579 -0.000786521 -0.003535278 0.001990648 0.001793009 0.003212506 -0.001084485 0.002555633 0.000652551 0.001433371 0.072296769 0.013324764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -773.102994700676 -773.103025381581 -0.000030680905 -773.103298088008 -0.000272706427 -773.103296479986 0.000001608022 -773.103298711344 -0.000002231358 -773.103298717946 -0.000000006602 -773.103298750077 -0.000000032131 -773.103298751274 -0.000000001197 -773.103298751547 -0.000000000273 -773.103298751598 -0.000000000051 -773.103298751572 0.000000000026 -773.103298752 11 7.691911032236e+02 -4.112470121418e+03 1.415953510319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886349. IVT= 148400 IEndB= 148400 NGot= 939524096 MDV= 712072516 LenX= 712072516 LenY= 712029639 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13099 0.86132 1.02536 0.92131 1.23231 1.38948 1.29448 0.40162 0.50654 0.43534 1.13254 0.85915 0.97601 0.87006 1.34869 0.95855 1.05752 0.45300 0.35526 0.21146 1.15943 0.83083 0.83115 0.76877 0.89852 1.09831 1.00561 0.06135 0.24713 0.17083 1.17435 0.81419 0.73175 0.62394 0.83174 0.92794 0.86303 0.05711 0.21112 0.12977 1.17434 0.81421 0.73080 0.63068 0.91563 0.83361 0.87823 0.11651 0.12643 0.12665 1.17429 0.81422 0.72364 0.62472 0.88108 0.88919 0.88883 0.10996 0.15505 0.13224 1.17429 0.81423 0.72366 0.62524 0.85562 0.92035 0.88327 0.05684 0.19072 0.15616 1.17431 0.81428 0.72429 0.61282 0.88415 0.88442 0.88450 0.15464 0.13314 0.13109 1.17432 0.81416 0.72996 0.63803 0.80636 0.94864 0.87723 0.01954 0.23849 0.10054 1.17423 0.81409 0.72468 0.65443 0.85907 0.92606 0.90902 0.07526 0.23851 0.14061 1.17466 0.81372 0.79021 0.37553 0.93019 0.65885 0.85875 0.03530 0.17118 0.04995 1.17433 0.81385 0.74911 0.48859 0.91680 0.80424 0.89455 -0.03739 0.25656 -0.16996 1.17455 0.81375 0.77966 0.37235 0.78860 0.82758 0.86038 -0.00977 0.19112 -0.00750 1.17442 0.81399 0.75748 0.55333 0.90917 0.72382 0.96529 0.01107 0.21274 0.18774 1.17434 0.81409 0.75098 0.54390 0.89938 0.78308 0.95087 0.02501 0.25130 0.16974 1.17439 0.81415 0.75303 0.53690 0.93571 0.76053 0.91679 0.09848 0.24224 0.00880 1.17445 0.81412 0.76026 0.52461 0.93721 0.73562 0.91952 0.11535 0.23417 -0.02209 0.51030 0.32256 0.51730 0.26889 0.51975 0.27164 0.50965 0.32393 0.51395 0.29505 0.51221 0.28360 0.51214 0.28285 0.51400 0.29533 0.51567 0.27168 0.51309 0.29837 0.51351 0.25423 0.51033 0.29887 0.50112 0.23576 0.50732 0.24587 0.50751 0.20558 0.50881 0.23226 0.51441 0.24727 0.51432 0.24573 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 F O N 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 -0.198746 -0.222252 -0.071929 -0.364958 -0.347094 -0.393226 -0.400382 -0.397634 -0.347274 -0.515957 0.141659 0.109332 0.209278 -0.309046 -0.362690 -0.241007 -0.193210 0.167147 0.213815 0.208610 0.166421 0.190998 0.204192 0.205009 0.190660 0.212654 0.188537 0.232260 0.190796 0.263119 0.246815 0.286903 0.258927 0.238314 0.239957 0.00000 7.20009911e-01 -2.36642026e-01 6.34779326e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8301 -0.6015 1.6134 2.5128 -78.3836 -103.0817 -105.1100 2.8402 4.8094 -0.1616 17.1415 -7.5566 -9.5849 2.8402 4.8094 -0.1616 179.1723 -85.6842 16.8790 16.7677 -17.1755 6.5872 37.4878 -27.9355 -3.3231 4.2624 -6902.4942 -329.3854 -1002.1858 -94.2305 -15.1028 -174.9993 54.0228 -38.2157 63.7193 -1388.9120 -1329.3541 -215.5376 15.6943 -27.6027 -50.0081 0 -773.1032988 3.032E-9 3.066E-5 12.7442908,-5.6181597,-7.1261312,2.1115895,3.5756697,-0.1201459 C01 [X(C14H18F1N1O1)] 0.7200099 -0.236642 0.6347793 @ 0.000074138 -0.000003322 -0.000017280 0.000023217 0.000002816 0.000037705 0.000027342 0.000007158 -0.000023859 -0.000022761 0.000025027 -0.000002535 0.000002529 -0.000000639 0.000039186 -0.000005148 0.000002374 0.000000131 0.000012810 -0.000010397 0.000005805 -0.000010823 0.000006135 -0.000012080 -0.000024393 0.000038139 0.000031689 -0.000017025 -0.000084518 0.000051057 -0.000039801 0.000033095 -0.000072051 0.000055419 0.000020653 -0.000010025 -0.000141453 -0.000012561 0.000051265 0.000065640 -0.000015567 0.000024131 0.000097748 0.000009349 -0.000065243 -0.000046485 0.000004490 -0.000060020 -0.000039267 0.000008475 0.000074903 0.000002779 -0.000014165 -0.000001700 -0.000000852 -0.000008783 0.000008484 -0.000005563 0.000003577 -0.000010556 0.000001902 -0.000009514 -0.000021400 -0.000003492 -0.000012230 0.000008171 0.000003484 -0.000005850 0.000002051 0.000003280 -0.000002049 0.000004150 -0.000002862 -0.000001677 -0.000002614 0.000008816 -0.000000623 0.000002658 0.000006216 -0.000006905 -0.000000008 0.000021283 -0.000004456 0.000007656 -0.000016131 -0.000029487 -0.000009566 -0.000003855 0.000032857 -0.000021222 0.000008568 0.000015984 -0.000027547 -0.000021509 0.000006838 -0.000003036 -0.000013080 0.000004472 0.000011212 0.000002139 0.000000887 0.000003803 -0.000002809 0.000000415 -0.000003316 217.1543031999999 AuxInfo=1/0/N:8,16,17,6,7,14,15,10,4,5,9,12,13,11,1,3,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000214218 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H18FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.1543031999999 0 1 AuxInfo=1/0/N:8,16,17,6,7,14,15,10,4,5,9,12,13,11,1,3,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30829.inp" -scrdir="/scratch/" chk=000214218-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000214218 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 19 16 14 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 18.9984033 15.9949146 14.0030740 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 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000560 0.000112 0.103158 0.029110 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.766415e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1154.2222140788 206 480 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 217.1543031999999 AuxInfo=1/0/N:8,16,17,6,7,14,15,10,4,5,9,12,13,11,1,3,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.291006 0.000000 4.820684 4.257026 0.000000 6.274284 5.057660 1.487285 0.000000 4.867697 5.104604 1.486135 2.450357 0.000000 7.100268 6.511815 2.501230 1.541700 2.930354 0.000000 5.854754 6.551586 2.501285 2.927537 1.542867 2.530287 0.000000 7.156950 7.157136 2.954473 2.539731 2.543420 1.545659 1.545190 0.000000 4.298242 2.796818 1.484914 2.452199 2.475891 3.823349 3.840263 4.362000 0.000000 2.800493 2.433048 2.505662 3.811485 3.082071 4.981259 4.432200 5.340193 1.538336 0.000000 3.032146 1.267235 3.856813 4.964328 4.523037 6.282256 5.930880 6.765017 2.551051 1.522558 0.000000 2.456322 2.395981 5.128514 6.356850 5.608408 7.578636 6.945097 7.958322 3.966132 2.631123 1.513604 0.000000 1.414370 3.721599 5.520808 6.896415 5.764886 7.926461 6.934571 8.133906 4.646087 3.125248 2.616383 1.416086 0.000000 3.723306 2.782972 6.351785 7.463943 6.907325 8.775452 8.294643 9.238065 5.058657 3.908174 2.511545 1.425362 2.411254 0.000000 2.392156 4.880282 6.907929 8.293857 7.085864 9.289374 8.196004 9.455154 6.049418 4.530334 3.907049 2.485328 1.405181 2.821398 0.000000 4.205646 4.189058 7.594293 8.775236 8.052541 10.031636 9.388378 10.431567 6.371446 5.103382 3.827105 2.475105 2.792330 1.406366 2.447897 0.000000 3.688608 5.062244 7.835800 9.143302 8.131557 10.263015 9.346365 10.530441 6.792627 5.356666 4.376314 2.865270 2.422914 2.443819 1.411102 1.416918 0.000000 6.833689 5.196570 2.161991 1.123582 2.749195 2.182363 3.353205 2.824893 2.762517 4.243878 5.265433 6.714161 7.363003 7.736239 8.765954 9.083330 9.542974 0.000000 6.510845 4.825220 2.111904 1.106226 3.396513 2.184815 3.927349 3.501648 2.626420 3.971093 4.902776 6.321086 6.986106 7.316460 8.371114 8.649625 9.118747 1.795105 0.000000 3.944248 4.929364 2.119925 3.402044 1.104878 3.927154 2.175626 3.497226 2.681928 2.689793 4.123838 4.974857 4.933333 6.326166 6.190395 7.360365 7.303579 3.752389 4.216917 0.000000 5.495990 5.234550 2.157146 2.747482 1.124275 3.360780 2.187593 2.835636 2.776121 3.560979 4.821394 5.965487 6.253169 7.164458 7.566880 8.343139 8.521106 2.567053 3.743178 1.794448 0.000000 8.148630 7.190237 3.450344 2.175845 3.928145 1.107230 3.500385 2.197187 4.621036 5.904597 7.110348 8.470524 8.912473 9.600422 10.288518 10.896452 11.209022 2.481442 2.521174 4.970885 4.171159 0.000000 6.908090 6.690237 2.769358 2.167915 3.344672 1.107275 2.815561 2.181781 4.103374 5.042341 6.357354 7.551728 7.792592 8.778455 9.110138 9.976230 10.126116 3.092001 2.482108 4.156962 4.047737 1.787956 0.000000 5.554744 6.733167 2.771568 3.345572 2.167301 2.816144 1.107157 2.180897 4.122160 4.476253 5.996096 6.886948 6.732396 8.277076 7.938319 9.300154 9.152258 4.044045 4.162095 2.469859 3.094721 3.839336 2.649146 0.000000 6.213640 7.251337 3.449801 3.923795 2.176434 3.500175 1.107217 2.196386 4.644298 5.094768 6.569409 7.476276 7.351258 8.832993 8.539557 9.859402 9.730272 4.160660 4.969339 2.509325 2.485963 4.357614 3.839345 1.787844 0.000000 7.911383 8.195061 3.950449 3.504957 3.507687 2.194913 2.194221 1.106572 5.400198 6.298983 7.755600 8.895544 8.975045 10.207059 10.258732 11.365742 11.390777 3.840382 4.350476 4.342471 3.851120 2.561492 2.506434 2.504366 2.560853 0.000000 7.680564 7.333440 3.384982 2.827430 2.833635 2.180947 2.181346 1.109998 4.605608 5.708320 7.053524 8.304822 8.576656 9.526315 9.913082 10.754890 10.930626 2.653832 3.839077 3.839074 2.668539 2.500021 3.094144 3.093932 2.499719 1.781587 0.000000 4.874461 2.587449 2.108828 2.566007 3.407216 4.004078 4.608236 4.878800 1.104738 2.160375 2.709458 4.175338 5.037003 5.088576 6.409969 6.446279 7.014438 2.935771 2.254553 3.719812 3.718607 4.638109 4.195973 4.803604 5.519543 5.878845 5.156284 0.000000 4.853138 2.839577 2.171048 2.837810 2.732683 4.268493 4.196716 4.638439 1.119470 2.185416 2.851944 4.269785 5.069050 5.217640 6.437425 6.551885 7.076977 2.687113 3.137543 2.990298 2.560342 4.952972 4.783936 4.719018 4.844992 5.733959 4.615097 1.778533 0.000000 2.504763 3.141626 2.663928 3.981260 3.335100 4.929924 4.411022 5.360743 2.173040 1.108740 2.158823 2.907962 3.078625 4.240561 4.424491 5.304731 5.380921 4.663001 4.057311 2.903334 4.090903 5.900099 4.746630 4.180650 5.144049 6.203000 5.927554 2.567199 3.097809 0.000000 2.433892 3.166431 2.859798 4.278932 2.866712 5.309848 4.218123 5.349052 2.206516 1.107068 2.146121 2.845827 2.995863 4.179507 4.334127 5.228306 5.292319 4.610467 4.678367 2.152102 3.259971 6.296731 5.438420 4.325213 4.661315 6.282182 5.655462 3.097417 2.533435 1.754194 0.000000 4.598742 2.374266 6.430044 7.377470 7.111839 8.781012 8.554469 9.350849 5.026999 4.155056 2.636726 2.151023 3.392767 1.095123 3.916150 2.188589 3.447664 7.552391 7.136082 6.676064 7.270501 9.513499 8.858074 8.625350 9.150364 10.362515 9.565089 4.894659 5.065946 4.623980 4.580979 0.000000 2.583441 5.843833 7.375154 8.808724 7.414027 9.671038 8.380744 9.725322 6.691257 5.153193 4.778371 3.459998 2.163244 3.914678 1.093720 3.452083 2.195075 9.335730 8.958081 6.442954 7.958617 10.711646 9.430767 8.036789 8.638508 10.449507 10.236103 7.134171 7.132226 4.917195 4.826305 5.009117 0.000000 5.300130 4.818076 8.517164 9.630206 9.024921 10.938280 10.395037 11.390270 7.228903 6.053975 4.683118 3.461591 3.886859 2.171576 3.440084 1.094538 2.181890 9.888632 9.444680 8.372396 9.261504 11.760953 10.905657 10.336898 10.878778 12.346711 11.677625 7.218184 7.340829 6.299676 6.226090 2.527250 4.362404 0.000000 4.562406 6.129646 8.895608 10.218979 9.147772 11.311235 10.324957 11.548443 7.879736 6.429663 5.471103 3.960247 3.416729 3.438703 2.172057 2.186400 1.094982 10.628702 10.197407 8.281193 9.543171 12.269948 11.146217 10.096787 10.667421 12.385045 11.961887 8.104223 8.160244 6.411672 6.319713 4.360606 2.530390 2.520962 0.000000 C14H18FNO 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 0 217.1543031999999 AuxInfo=1/0/N:8,16,17,6,7,14,15,10,4,5,9,12,13,11,1,3,2/E:(4,5)(9,10)/CRV:2.3,3.3,6.3,7.3,12.3,13.3,14.3,17.1/rA:35FO1NCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s3;s9;s2s10;s11;s1s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2453871 0.1786467 0.1604461 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= 9591 NPrTT= 48616 LenC2= 8297 LenP2D= 26844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.32D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 201 201 201 201 201 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -772.782926515461 -772.884553647645 -0.101627132184 -772.973055604000 -0.088501956355 -772.366893901546 0.606161702455 -773.051278481664 -0.684384580119 -773.098440219740 -0.047161738076 -773.103118267242 -0.004678047502 -773.103295427278 -0.000177160035 -773.103317057974 -0.000021630696 -773.103320900321 -0.000003842347 -773.103351679911 -0.000030779590 -773.103351780628 -0.000000100718 -773.103351950889 -0.000000170260 -773.103352227925 -0.000000277036 -773.103352270417 -0.000000042492 -773.103352271248 -0.000000000831 -773.103352271377 -0.000000000129 -773.103352271375 0.000000000001 -773.103352271 18 7.691908380206e+02 -4.112469959000e+03 1.415953554630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886693. IVT= 148744 IEndB= 148744 NGot= 939524096 MDV= 712072172 LenX= 712072172 LenY= 712029295 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= 21321 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= 939523536 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231748296. 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= 21321 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= 9.01D-15 1.00D-09 XBig12= 3.19D+02 1.06D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.26D+02 3.10D+00. 105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 6.20D-01 9.91D-02. 105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 1.97D-04 2.08D-03. 58 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 4.86D-08 1.92D-05. 6 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 5.03D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 9.37D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 486 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.100 4.879 159.094 1.341 -3.655 98.184 331.765 14.744 333.722 0.174 -19.582 166.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2115.300S 2017-11-25T13:51:14.000+01:00 -24.28922 -18.75823 -13.97963 -10.01001 -9.99814 -9.94041 -9.93684 -9.93329 -9.92812 -9.92675 -9.91081 -9.90859 -9.90786 -9.90107 -9.88510 -9.88433 -9.88348 -1.11760 -0.95450 -0.83258 -0.80499 -0.72312 -0.71362 -0.69818 -0.68259 -0.67021 -0.60879 -0.57606 -0.56965 -0.55253 -0.53621 -0.51147 -0.48269 -0.47861 -0.44927 -0.44841 -0.43309 -0.42384 -0.40914 -0.40420 -0.40339 -0.39386 -0.39022 -0.37486 -0.36745 -0.35767 -0.35738 -0.34645 -0.34522 -0.33475 -0.33104 -0.32566 -0.31802 -0.30344 -0.29524 -0.29399 -0.27412 -0.26465 -0.26226 -0.24976 -0.24128 -0.21023 -0.15683 -0.10258 -0.05615 -0.01997 0.02991 0.08550 0.09146 0.09504 0.10254 0.10715 0.11065 0.11491 0.11982 0.12506 0.12966 0.13300 0.14368 0.14920 0.15517 0.16263 0.16559 0.17048 0.17877 0.18976 0.19722 0.19929 0.20406 0.20727 0.20831 0.21183 0.21830 0.22112 0.23095 0.24020 0.24532 0.25193 0.25370 0.26212 0.26555 0.27445 0.28472 0.29561 0.30033 0.30848 0.31251 0.31668 0.32156 0.32846 0.34531 0.34725 0.35142 0.35633 0.36428 0.37164 0.37346 0.37450 0.37898 0.39317 0.39838 0.40251 0.42104 0.42784 0.43490 0.43812 0.45597 0.45945 0.47000 0.48193 0.48839 0.49640 0.50615 0.51150 0.51960 0.54011 0.55831 0.56615 0.58442 0.59635 0.60697 0.61890 0.65140 0.68622 0.70218 0.74213 0.78557 0.79152 0.80909 0.84607 0.84954 0.87483 0.88271 0.89023 0.89294 0.90616 0.93285 0.94164 0.95455 0.96101 0.96628 1.00308 1.00791 1.02331 1.02899 1.04679 1.05379 1.07314 1.10237 1.11669 1.11909 1.13618 1.14371 1.15163 1.16458 1.17721 1.19616 1.21253 1.21643 1.26842 1.27774 1.31361 1.39725 1.43797 1.44356 1.48589 1.60221 1.67038 1.93116 22.28446 22.48353 22.49823 22.53657 22.55895 22.59155 22.59519 22.62477 22.64025 22.66725 22.67634 22.68042 22.69117 22.75040 31.56680 41.53837 52.97942 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 F O N 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 -0.198759 -0.222265 -0.071990 -0.365249 -0.347226 -0.392947 -0.400161 -0.397987 -0.347046 -0.516105 0.141717 0.109164 0.209384 -0.308963 -0.362629 -0.240975 -0.193260 0.167261 0.213858 0.208655 0.166422 0.190986 0.204158 0.204989 0.190631 0.212706 0.188638 0.232257 0.190759 0.263141 0.246807 0.286853 0.258905 0.238292 0.239979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F O N C C C C C C C C C C C C C C -0.198759 -0.222265 -0.071990 0.015869 0.027850 0.002198 -0.004541 0.003356 0.075970 -0.006157 0.141717 0.109164 0.209384 -0.022110 -0.103724 -0.002683 0.046719 0.00000 7.24707254e-01 6.49231354e-01 1.74253937e-01 2.21099594e+02 4.87899929e+00 1.59093794e+02 1.34061207e+00 -3.65536171e+00 9.81844250e+01 -0.0007 -0.0005 0.0005 4.2695 7.3063 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