Gaussian 09 GINC-KIMIK2029 CBGUSER 000103018 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22613.inp" -scrdir="/scratch/" chk=000103018.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 8 8 4 5 17 18 6 19 20 8 21 22 10 23 24 9 11 25 12 13 26 27 28 29 30 31 14 32 15 33 16 34 16 35 36 1.4312 1.366 1.2233 1.5318 1.5287 1.0969 1.0963 1.5289 1.0966 1.0952 1.5127 1.0965 1.0966 1.5204 1.0962 1.0963 1.5101 1.5247 1.0984 1.3858 1.3857 1.0948 1.0946 1.0945 1.0961 1.0947 1.0954 1.3949 1.0858 1.3949 1.0862 1.3949 1.0862 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 8 8 21 4 4 4 10 10 23 1 1 1 9 9 11 1 1 2 7 7 12 6 6 6 26 26 27 7 7 7 29 29 30 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 5 17 18 17 18 18 6 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 9 11 25 11 25 25 2 5 5 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 115.5161 112.4721 109.3399 109.5894 109.2029 108.9471 107.1449 111.2196 109.6286 110.3917 109.7891 108.5041 107.217 113.201 110.1138 110.5805 109.1691 107.6051 105.8802 111.504 109.8386 109.867 109.2665 109.0151 107.2482 109.26 109.4412 107.5894 112.0735 110.1517 108.2164 125.8465 108.9563 125.1816 119.3399 119.3381 121.322 110.9939 110.9988 110.2592 108.316 108.0746 108.0927 111.1199 111.6406 110.2712 108.332 106.627 108.6826 119.3332 122.3214 118.3218 119.3427 121.181 119.4762 120.0032 120.0013 119.9946 119.9961 120.0045 119.9994 120.0028 119.9968 120.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 7 7 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 7 7 13 13 7 7 12 12 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 35 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 8 8 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 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 16 16 16 16 9 11 25 2 5 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 36 60.0018 -176.9411 -59.5757 -0.0012 178.615 -178.6242 59.7707 -58.1234 -57.1303 -178.7354 63.3705 60.0322 -61.5729 -179.467 60.3746 -177.1172 -60.452 -61.1974 61.3108 177.976 -177.9158 -55.4076 61.2576 178.1697 -60.5538 57.191 -60.3188 60.9577 178.7025 56.562 177.8385 -64.4167 93.8034 -87.569 -29.2286 149.399 -143.6996 34.928 -60.4413 60.0789 179.8317 177.9499 -61.5299 58.2229 61.0334 -178.4464 -58.6936 31.4628 -148.5212 -90.014 90.002 149.4457 -30.5383 -60.0132 178.9233 57.9991 61.3595 -59.7041 179.3717 -176.9839 61.9525 -58.9717 -179.9881 1.8075 -0.0045 -178.2089 179.9984 -0.0974 0.0147 179.919 -0.0115 -179.6649 178.2649 -1.3886 -0.009 179.9555 -179.9149 0.0496 0.017 -179.9102 179.6705 -0.2567 -0.0067 179.9205 -179.9712 -0.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8612 LenP2D= 28124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.23D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00134 0.00248 0.00353 0.00417 0.00483 0.00521 0.01188 0.01781 0.02042 0.02152 0.02158 0.02172 0.02174 0.02208 0.02240 0.02254 0.02420 0.03491 0.03543 0.03606 0.04215 0.04613 0.04823 0.04848 0.04933 0.05089 0.05307 0.05562 0.05616 0.05642 0.05734 0.06120 0.08379 0.08452 0.08474 0.08619 0.09091 0.12171 0.12280 0.12374 0.12666 0.15392 0.15794 0.15945 0.15991 0.15993 0.16005 0.16017 0.16050 0.16103 0.16153 0.16268 0.17940 0.19559 0.21138 0.21263 0.21837 0.22024 0.22104 0.22685 0.22973 0.23870 0.25191 0.26372 0.27743 0.29383 0.29697 0.30082 0.30795 0.31267 0.31742 0.32526 0.33923 0.34012 0.34058 0.34072 0.34083 0.34097 0.34112 0.34157 0.34196 0.34254 0.34290 0.34291 0.34357 0.34800 0.34988 0.35258 0.35268 0.35288 0.35543 0.36392 0.41839 0.42641 0.42984 0.46268 0.46878 0.48460 0.50940 0.55851 0.92343 RFO step: Lambda=-3.81702031D-08. 1 2 3 0.00231905 0.00000207 0.00000000 0.00000098 0.00000004 0.00000004 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 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 2.86197 2.65087 2.36728 2.91940 2.93626 2.09126 2.09455 2.92060 2.09729 2.09573 2.87237 2.09116 2.08541 2.91766 2.09679 2.09665 2.87804 2.89380 2.08836 2.68161 2.67557 2.09085 2.09092 2.08956 2.08529 2.08711 2.08519 2.66721 2.07164 2.67141 2.07134 2.67529 2.07109 2.67100 2.07051 2.07092 2.03315 1.97982 1.91282 1.91283 1.89890 1.88779 1.86827 1.96742 1.91360 1.91301 1.91033 1.90064 1.85543 1.96317 1.90790 1.93244 1.89528 1.87162 1.89163 1.96776 1.90902 1.90259 1.91465 1.91070 1.85572 1.90473 1.83376 1.86811 2.00211 1.91091 1.93799 2.14885 1.92995 2.20437 2.11019 2.09486 2.07814 1.93320 1.93714 1.94718 1.87795 1.88397 1.88178 1.94207 1.91718 1.92685 1.88754 1.89128 1.89786 2.10254 2.08829 2.09225 2.10437 2.08399 2.09467 2.09686 2.09322 2.09311 2.09545 2.09209 2.09559 2.08892 2.09665 2.09761 1.44988 -2.67816 -0.61657 0.09518 -3.04278 3.11648 0.98371 -1.04675 -1.04068 3.10973 1.07927 1.00474 -1.12803 3.12469 1.03535 -3.14108 -1.05835 -1.09842 1.00833 3.09106 -3.12206 -1.01530 1.06742 3.11237 -1.03557 0.98675 -1.03620 1.09904 3.12136 0.98541 3.12066 -1.14021 1.07269 -2.06513 -1.04129 2.10408 -3.08191 0.06346 -1.04302 1.04192 3.14100 3.10809 -1.09015 1.00893 1.07801 -3.12023 -1.02115 1.07481 -2.06323 -0.97685 2.16829 3.11428 -0.02377 -1.06097 3.13258 1.03976 1.03059 -1.05904 3.13132 -3.07471 1.11884 -0.97398 3.13874 -0.01816 -0.00636 3.11992 -3.13089 0.02966 0.01418 -3.10845 -0.00477 3.13723 -3.13102 0.01098 -0.01088 -3.14115 3.11164 -0.01863 0.00817 -3.13873 -3.13382 0.00246 -0.00040 -3.13668 3.12985 -0.00643 -0.00004 -0.00001 0.00005 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -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 -0.00001 0.00000 -0.00001 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 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00019 -0.00017 -0.00010 -0.00019 0.00006 0.00006 0.00004 0.00003 0.00004 0.00001 0.00007 0.00007 0.00005 -0.00117 -0.00130 -0.00125 -0.00138 -0.00107 -0.00120 0.00005 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00008 0.00008 -0.00024 -0.00010 -0.00028 -0.00014 -0.00023 -0.00009 -0.00004 -0.00002 -0.00005 0.00005 0.00007 0.00005 -0.00004 -0.00002 -0.00005 0.00003 0.00004 -0.00011 -0.00010 -0.00002 0.00000 0.00012 0.00014 0.00006 0.00004 0.00004 0.00003 -0.00007 -0.00003 -0.00009 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00010 -0.00002 0.00004 -0.00004 -0.00006 -0.00001 0.00001 -0.00004 0.00001 -0.00002 -0.00007 0.00001 -0.00002 -0.00005 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00008 0.00005 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 0.00000 -0.00002 -0.00006 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00001 -0.00011 -0.00004 0.00003 -0.00001 0.00005 0.00002 -0.00004 0.00004 -0.00001 -0.00007 -0.00002 0.00008 -0.00003 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-0.00001 0.00000 0.00045 0.00034 0.00039 -0.00021 -0.00040 -0.00071 -0.00066 -0.00062 -0.00064 -0.00060 -0.00055 -0.00070 -0.00065 -0.00061 -0.00011 -0.00003 -0.00015 -0.00014 -0.00006 -0.00018 -0.00012 -0.00004 -0.00016 0.00011 0.00008 0.00003 0.00009 0.00006 0.00001 0.00013 0.00010 0.00005 -0.00207 -0.00227 -0.00223 -0.00243 -0.00193 -0.00213 -0.00014 -0.00012 -0.00013 -0.00008 -0.00006 -0.00007 -0.00001 0.00001 0.00000 -0.00035 -0.00039 -0.00026 -0.00030 -0.00026 -0.00031 0.00014 0.00019 0.00014 0.00016 0.00020 0.00016 0.00012 0.00017 0.00012 -0.00012 -0.00020 -0.00008 -0.00016 0.00017 0.00027 0.00013 0.00023 -0.00010 -0.00004 -0.00002 0.00004 0.00000 -0.00004 -0.00010 -0.00014 0.00022 0.00007 0.00016 0.00001 -0.00017 -0.00002 -0.00013 0.00002 2.86187 2.65083 2.36733 2.91938 2.93616 2.09126 2.09456 2.92058 2.09730 2.09572 2.87236 2.09119 2.08540 2.91762 2.09680 2.09664 2.87802 2.89379 2.08834 2.68153 2.67562 2.09084 2.09092 2.08956 2.08531 2.08708 2.08519 2.66723 2.07163 2.67137 2.07134 2.67524 2.07108 2.67102 2.07050 2.07092 2.03310 1.97979 1.91282 1.91283 1.89896 1.88779 1.86822 1.96745 1.91360 1.91292 1.91028 1.90074 1.85544 1.96354 1.90791 1.93246 1.89515 1.87144 1.89153 1.96786 1.90893 1.90265 1.91462 1.91067 1.85568 1.90483 1.83369 1.86814 2.00202 1.91091 1.93805 2.14883 1.93008 2.20427 2.11031 2.09472 2.07814 1.93327 1.93715 1.94715 1.87792 1.88394 1.88179 1.94197 1.91718 1.92687 1.88755 1.89132 1.89789 2.10254 2.08832 2.09222 2.10438 2.08390 2.09475 2.09686 2.09320 2.09312 2.09542 2.09213 2.09558 2.08893 2.09663 2.09761 1.45033 -2.67781 -0.61618 0.09497 -3.04319 3.11578 0.98305 -1.04737 -1.04132 3.10913 1.07871 1.00404 -1.12869 3.12408 1.03524 -3.14111 -1.05850 -1.09856 1.00827 3.09089 -3.12218 -1.01535 1.06727 3.11248 -1.03549 0.98678 -1.03611 1.09911 3.12137 0.98554 3.12076 -1.14016 1.07062 -2.06739 -1.04352 2.10165 -3.08385 0.06132 -1.04316 1.04180 3.14087 3.10801 -1.09021 1.00885 1.07800 -3.12022 -1.02115 1.07447 -2.06362 -0.97711 2.16798 3.11401 -0.02408 -1.06083 3.13277 1.03990 1.03075 -1.05884 3.13148 -3.07459 1.11901 -0.97386 3.13862 -0.01836 -0.00644 3.11977 -3.13072 0.02993 0.01431 -3.10822 -0.00487 3.13719 -3.13104 0.01102 -0.01088 -3.14119 3.11154 -0.01878 0.00840 -3.13866 -3.13366 0.00247 -0.00058 -3.13670 3.12971 -0.00641 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000010 0.009847 0.002319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.003907e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 7 8 8 4 5 17 18 6 19 20 8 21 22 10 23 24 9 11 25 12 13 26 27 28 29 30 31 14 32 15 33 16 34 16 35 36 1.5145 1.4028 1.2527 1.5449 1.5538 1.1066 1.1084 1.5455 1.1098 1.109 1.52 1.1066 1.1036 1.544 1.1096 1.1095 1.523 1.5313 1.1051 1.419 1.4159 1.1064 1.1065 1.1057 1.1035 1.1044 1.1034 1.4114 1.0963 1.4137 1.0961 1.4157 1.096 1.4134 1.0957 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 8 8 21 4 4 4 10 10 23 1 1 1 9 9 11 1 1 2 7 7 12 6 6 6 26 26 27 7 7 7 29 29 30 9 9 14 9 9 15 12 12 16 13 13 16 14 14 15 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 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 5 17 18 17 18 18 6 19 20 19 20 20 8 21 22 21 22 22 10 23 24 23 24 24 9 11 25 11 25 25 2 5 5 12 13 13 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 15 33 33 16 34 34 16 35 35 15 36 36 116.4909 113.4355 109.5965 109.597 108.7987 108.1621 107.0438 112.7248 109.6413 109.6074 109.4541 108.8986 106.3086 112.4811 109.3146 110.7209 108.5918 107.2361 108.3827 112.7443 109.3785 109.0105 109.7015 109.475 106.3247 109.1332 105.0669 107.0351 114.7126 109.4872 111.0388 123.1201 110.5783 126.3013 120.9049 120.0264 119.0684 110.764 110.9902 111.5651 107.5984 107.9435 107.8182 111.2722 109.8466 110.4004 108.1479 108.3624 108.7392 120.4667 119.6503 119.8772 120.5718 119.4036 120.0157 120.1414 119.9325 119.9262 120.0603 119.8679 120.0686 119.6861 120.1291 120.1841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 7 7 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 1 1 11 11 25 25 1 1 1 9 9 9 25 25 25 7 7 13 13 7 7 12 12 9 9 32 32 9 9 33 33 12 12 34 34 13 13 35 1 1 1 1 1 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 8 8 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 11 11 11 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 16 16 16 9 11 25 2 5 6 19 20 6 19 20 6 19 20 8 21 22 8 21 22 8 21 22 10 23 24 10 23 24 10 23 24 1 2 1 2 1 2 26 27 28 26 27 28 26 27 28 12 13 12 13 12 13 29 30 31 29 30 31 29 30 31 14 32 14 32 15 33 15 33 16 34 16 34 16 35 16 35 15 36 15 36 14 36 14 83.072 -153.4471 -35.3268 5.4533 -174.3385 178.5614 56.3624 -59.9745 -59.6265 178.1744 61.8375 57.5674 -64.6316 179.0315 59.3214 -179.9707 -60.6391 -62.9346 57.7733 177.1049 -178.8806 -58.1727 61.1589 178.3256 -59.3338 56.5364 -59.37 62.9706 178.8408 56.4601 178.8007 -65.3291 61.4606 -118.323 -59.6618 120.5546 -176.5807 3.6357 -59.7606 59.6979 179.9661 178.0805 -62.4611 57.8072 61.7656 -178.7759 -58.5076 61.5823 -118.2146 -55.9694 124.2338 178.4349 -1.362 -60.789 179.4837 59.5737 59.0487 -60.6786 179.4115 -176.1679 64.1048 -55.8052 179.8367 -1.0404 -0.3645 178.7584 -179.3868 1.6996 0.8126 -178.101 -0.2732 179.7498 -179.3941 0.6289 -0.6232 -179.9746 178.2838 -1.0676 0.4684 -179.836 -179.5547 0.1409 -0.0232 -179.7186 179.3269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306464 0.000000 3.229675 3.287181 0.000000 4.033020 3.253530 1.531800 0.000000 2.344506 2.432490 1.528670 2.544275 0.000000 5.234660 4.677431 2.525740 1.528924 3.895953 0.000000 1.431202 2.715560 4.504895 5.041921 3.678293 6.191757 0.000000 1.366036 1.223312 2.539082 3.055423 1.512666 4.452538 2.366167 0.000000 2.398871 2.791899 4.674675 4.796952 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39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13231 0.85931 0.94576 0.89333 1.01624 1.24563 1.19730 0.15693 0.43859 0.36143 1.13248 0.85916 0.97442 0.84718 1.29626 1.03535 1.06763 0.41155 0.30840 0.26334 1.17427 0.81420 0.72693 0.61119 0.90193 0.87851 0.89239 0.16900 0.07128 0.15306 1.17425 0.81423 0.72521 0.60672 0.91816 0.87213 0.89003 0.16509 0.05985 0.12942 1.17419 0.81414 0.72456 0.66304 0.86737 0.90765 0.93212 0.10747 0.16006 0.18462 1.17426 0.81426 0.72600 0.58778 0.90786 0.87510 0.89233 0.16876 0.06290 0.15113 1.17433 0.81397 0.74144 0.59300 0.72870 0.90621 0.95824 0.00968 0.08784 0.13839 1.17456 0.81383 0.80801 0.23315 0.89069 0.77832 0.80018 0.03998 0.10918 0.10073 1.17433 0.81389 0.75999 0.34689 0.87600 0.90168 0.84297 -0.02076 -0.16270 -0.02398 1.17422 0.81433 0.72643 0.67193 0.92339 0.88842 0.91144 0.22999 0.15871 0.20369 1.17420 0.81424 0.72739 0.68691 0.91154 0.92664 0.89595 0.20926 0.21545 0.17417 1.17430 0.81396 0.75022 0.51795 0.87291 0.93343 0.84522 0.19335 0.04302 0.21980 1.17432 0.81402 0.75075 0.54326 0.87402 0.93330 0.83872 0.20942 0.11158 0.19763 1.17438 0.81410 0.75537 0.51435 0.86234 0.93167 0.83135 0.16164 0.02324 0.17375 1.17438 0.81411 0.75649 0.50772 0.86491 0.92876 0.83083 0.15372 0.01214 0.18463 1.17437 0.81414 0.75499 0.52084 0.85497 0.94513 0.82741 0.08601 0.14681 0.12704 0.51835 0.27836 0.51858 0.26371 0.51810 0.28415 0.51818 0.25029 0.51410 0.25016 0.51253 0.26712 0.51970 0.28413 0.51970 0.28594 0.51903 0.24455 0.51502 0.26846 0.51544 0.27098 0.51648 0.26862 0.51190 0.25342 0.51195 0.25523 0.51317 0.25446 0.52012 0.22139 0.52094 0.24152 0.52126 0.24861 0.52102 0.24912 0.52065 0.24766 -0.3274 -0.7408 -1.4691 1.6775 -87.8133 -90.7947 -101.3342 -0.3382 -3.6374 -0.5862 5.5007 2.5194 -8.0201 -0.3382 -3.6374 -0.5862 -40.6020 3.4244 -1.0025 -19.4528 -17.5813 19.7351 -11.2745 -1.0428 6.8008 -8.8533 -3422.3554 -1755.2801 -476.2917 -75.0308 -42.1799 -108.8132 -28.5140 -0.8054 -9.9459 -858.2151 -647.7640 -384.1820 14.3762 -18.6935 -16.4007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336113 0.000000 2.963412 3.551255 0.000000 3.617558 3.686391 1.544880 0.000000 2.403552 2.476742 1.553804 2.590435 0.000000 4.783591 5.178289 2.572931 1.545513 3.967981 0.000000 1.514491 2.782048 4.331246 4.649921 3.811399 5.723414 0.000000 1.402782 1.252712 2.555556 3.083775 1.519992 4.522587 2.481285 0.000000 2.474919 3.322990 4.557240 4.393804 4.438770 5.230345 1.522995 3.190173 0.000000 5.796859 5.858192 3.951913 2.572455 5.162869 1.543958 6.475455 5.472721 5.672814 0.000000 2.417518 4.162946 5.232478 5.791827 4.782808 6.706796 1.531332 3.677905 2.571874 7.574246 0.000000 3.069920 4.360159 4.510651 4.257958 4.849218 4.687682 2.559934 3.936175 1.419047 5.101254 3.144158 0.000000 3.556651 3.514897 5.412079 4.948477 5.192619 5.818052 2.546018 3.852248 1.415852 5.944234 3.688227 2.443491 0.000000 4.378505 5.313377 5.333604 4.713152 5.875815 4.819312 3.856879 5.040472 2.457009 4.820095 4.474810 1.411427 2.822678 0.000000 4.737534 4.651155 6.123226 5.354364 6.169948 5.933575 3.849964 4.981786 2.457451 5.713676 4.872789 2.824457 1.413651 2.446220 0.000000 5.073617 5.441382 6.091418 5.249290 6.472286 5.469007 4.364771 5.489943 2.841818 5.157513 5.195269 2.450110 2.449070 1.415703 1.413432 0.000000 2.663765 3.964499 1.106649 2.181315 2.178804 2.816330 3.977829 2.817681 4.211873 4.242572 4.627561 3.947342 5.284890 4.858667 6.003703 5.823649 0.000000 3.948445 4.457435 1.108387 2.182615 2.171747 2.800790 5.377074 3.491760 5.657158 4.249951 6.179659 5.539232 6.515091 6.309165 7.189726 7.099848 1.781076 0.000000 4.267671 3.722690 2.184269 1.109839 2.811563 2.182407 5.283822 3.397190 5.070375 2.813314 6.547027 5.132497 5.400226 5.524018 5.783172 5.843363 3.098033 2.547611 0.000000 3.144964 3.164946 2.183216 1.109012 2.838941 2.174585 3.882681 2.738783 3.413923 2.781303 5.129619 3.366266 3.865346 3.791281 4.249673 4.218502 2.527067 3.098662 1.775643 0.000000 2.651522 3.167214 2.185469 3.533070 1.106593 4.754825 4.112565 2.146498 5.009916 6.076632 4.779473 5.406495 5.906884 6.560385 6.985528 7.274602 2.490655 2.484218 3.819918 3.838938 0.000000 3.327887 2.589838 2.201253 2.861239 1.103552 4.287486 4.599528 2.126560 5.159109 5.330642 5.695149 5.677011 5.685706 6.594993 6.610631 7.023283 3.101089 2.523638 2.633817 3.216873 1.792374 0.000000 5.460593 5.835924 2.811960 2.181232 4.253296 1.109574 6.561037 5.114831 6.220497 2.184039 7.484812 5.696749 6.858437 5.890173 7.029018 6.576680 3.162763 2.583200 2.531534 3.091679 4.908850 4.459367 0.000000 4.614068 5.486320 2.784068 2.176404 4.247212 1.109502 5.480592 4.685171 4.959301 2.181062 6.262136 4.173601 5.732524 4.317643 5.846292 5.204143 2.570816 3.098625 3.094065 2.533331 4.893023 4.807934 1.776010 0.000000 2.120281 2.406937 4.867112 5.143488 4.047256 6.376122 1.105111 2.568890 2.159566 7.053474 2.186622 3.459894 2.606790 4.616436 4.018724 4.841874 4.719170 5.894163 5.583451 4.364118 4.359857 4.633396 7.197517 6.285631 0.000000 5.532437 5.578177 4.263090 2.834864 5.317513 2.195275 5.965487 5.313288 4.969563 1.106430 7.089964 4.391796 5.101335 3.927399 4.715963 4.116030 4.441921 4.802901 3.177997 2.588831 6.279916 5.560822 3.107918 2.541403 6.528888 0.000000 6.259521 5.920036 4.283960 2.837864 5.322880 2.198173 6.974682 5.696155 6.231945 1.106469 8.195650 5.864217 6.340826 5.615688 6.121005 5.756421 4.814563 4.490198 2.626341 3.136702 6.294297 5.259788 2.552805 3.107908 7.412539 1.785703 0.000000 6.688937 6.926805 4.771502 3.537285 6.102310 2.204880 7.352729 6.475754 6.492785 1.105748 8.346664 5.742457 6.805059 5.311112 6.453559 5.709339 4.936442 4.935534 3.827537 3.801600 6.945598 6.312644 2.531232 2.532106 8.005873 1.789048 1.787656 0.000000 2.671257 4.771792 5.076604 5.673517 4.928236 6.372738 2.188330 4.063347 2.846887 7.296316 1.103488 2.888419 4.152554 4.197662 5.150592 5.172085 4.281766 5.963044 6.560638 5.093626 4.889051 5.944396 7.118267 5.771474 3.107944 6.858680 8.032367 7.959681 0.000000 3.397968 4.835142 6.235033 6.651124 5.784005 7.528036 2.170984 4.560953 2.837700 8.256848 1.104449 3.457231 3.679069 4.605693 4.772449 5.162197 5.642984 7.218231 7.386895 5.880614 5.836767 6.643232 8.375150 7.065622 2.551689 7.658186 8.886288 9.011574 1.787932 0.000000 2.647808 4.307411 5.436310 6.225913 4.766730 7.243076 2.177282 3.784800 3.515894 8.241155 1.103437 4.162709 4.562475 5.529180 5.836836 6.244295 4.882241 6.284460 6.915451 5.693538 4.536306 5.647594 7.915461 6.848722 2.506601 7.856981 8.807854 9.044252 1.789534 1.794552 0.000000 2.940385 4.715821 4.229240 4.268900 4.698604 4.583324 2.766431 4.014798 2.180520 5.254470 2.974789 1.096264 3.437324 2.176113 3.920655 3.442410 3.443531 5.167287 5.267605 3.595622 5.084713 5.653675 5.478726 3.886425 3.828935 4.724813 6.109796 5.810016 2.371398 3.481446 3.895566 0.000000 3.785521 3.215697 5.803222 5.423851 5.301256 6.481055 2.740544 3.858105 2.174846 6.637207 3.931924 3.435909 1.096108 3.918516 2.179476 3.441970 5.806546 6.890499 5.713017 4.388804 5.984265 5.658580 7.470415 6.516037 2.333693 5.849151 6.895353 7.572576 4.630929 3.868058 4.622937 4.341635 0.000000 5.095712 6.216731 5.687190 5.055431 6.456653 4.829464 4.734826 5.810047 3.448492 4.770814 5.178212 2.176467 3.918633 1.095973 3.439669 2.180248 5.115004 6.556625 5.937630 4.288960 7.101226 7.214251 5.840286 4.165863 5.588588 3.943367 5.690750 5.040137 4.697050 5.339096 6.217047 2.504412 5.014404 0.000000 5.634528 5.184509 6.954847 6.081613 6.923090 6.676609 4.722520 5.715563 3.447408 6.281486 5.779928 3.920100 2.177521 3.440695 1.095667 2.179481 6.944224 8.003312 6.357129 4.991126 7.784646 7.235313 7.759325 6.703186 4.694235 5.257463 6.548813 7.018548 6.154481 5.592597 6.696301 5.016272 2.507673 4.347132 0.000000 6.133653 6.409969 6.908086 5.920607 7.400292 5.933868 5.460651 6.492698 3.937702 5.363281 6.257924 3.443110 3.443086 2.182355 2.180900 1.095884 6.668355 7.862659 6.458885 4.947841 8.244089 7.899588 7.023285 5.688318 5.916300 4.274122 5.937741 5.764210 6.184855 6.175125 7.319402 4.347261 4.348569 2.512547 2.513398 0.000000 0.5295979 0.4293968 0.2914878 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8667 LenP2D= 28215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.608051605243 -694.644661104429 -0.036609499186 -694.861412819114 -0.216751714685 -694.082419515585 0.778993303529 -694.934127660858 -0.851708145273 -695.007895634140 -0.073767973281 -695.009255659133 -0.001360024993 -695.009363754468 -0.000108095335 -695.009380004281 -0.000016249813 -695.009479540194 -0.000099535913 -695.009478829103 0.000000711090 -695.009479835607 -0.000001006504 -695.009479837947 -0.000000002340 -695.009479880393 -0.000000042445 -695.009479881882 -0.000000001489 -695.009479881904 -0.000000000023 -695.009479881918 -0.000000000013 -695.009479882 17 6.924990279871e+02 -3.862316231742e+03 1.353072171335e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.28801110e-01 -2.91438447e-01 -5.77970493e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004138616 -0.018570323 -0.020930641 -0.013593167 0.020696771 0.033103619 -0.001820376 0.004902475 0.003935572 0.002522013 -0.000852929 -0.008874260 -0.000453977 -0.012262387 0.003285658 -0.000307330 -0.000156882 0.004415184 -0.029822085 0.009128085 0.003254943 0.037416951 -0.026292427 -0.013015344 -0.003507079 -0.023464998 0.002344925 0.003512334 0.005113158 -0.001816805 0.006810790 -0.006888867 -0.006780170 0.007552091 0.011536160 -0.013727061 -0.010480110 0.006021445 0.005981226 0.006290033 0.005302802 -0.006298276 -0.009261203 0.005104170 0.006267673 0.000211271 0.013962046 0.000428341 -0.002388875 0.000811156 -0.007235403 0.005728198 -0.003572015 -0.001963151 0.002677703 -0.000886676 0.006992808 -0.006229074 0.002002430 0.003462625 -0.002477430 -0.003267010 -0.004751982 0.003973744 0.002694175 0.005925339 0.006539049 -0.004199366 -0.003296409 -0.003503159 -0.000349837 -0.007649818 -0.002381967 0.000717357 0.007430512 -0.005748418 0.003672361 0.002425170 0.002971541 -0.000043704 0.006620733 0.004346230 0.006682302 -0.002305179 0.001263627 0.004064551 -0.004557899 -0.003814440 0.002823067 0.002701245 -0.001098369 -0.006819309 0.001239798 0.003681430 -0.006326295 -0.001615630 -0.002949365 -0.005229479 0.004219766 0.004482516 0.003685410 -0.003623611 -0.004297421 0.003456232 0.003945491 0.000015709 0.006806353 0.000461011 0.037416951 0.009072202 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -695.028542996306 -695.028688354637 -0.000145358331 -695.028687934479 0.000000420158 -695.028857971103 -0.000170036624 -695.028855980660 0.000001990443 -695.028858728343 -0.000002747684 -695.028858657357 0.000000070987 -695.028858766516 -0.000000109159 -695.028858766957 -0.000000000441 -695.028858767086 -0.000000000129 -695.028858767091 -0.000000000006 -695.028858767 11 6.914036998911e+02 -3.828278027467e+03 1.336777289872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796194 -18.753212 -10.020352 -9.963493 -9.917081 -9.910066 -9.909767 -9.908798 -9.908687 -9.907625 -9.906892 -9.895257 -9.893895 -9.885668 -9.882798 -9.875355 -0.996309 -0.920631 -0.781750 -0.733871 -0.716691 -0.685655 -0.677284 -0.662057 -0.622908 -0.581866 -0.554658 -0.548356 -0.531387 -0.511915 -0.494643 -0.463578 -0.437883 -0.419807 -0.414611 -0.407386 -0.397439 -0.395942 -0.386448 -0.377903 -0.374679 -0.362077 -0.358439 -0.351042 -0.339601 -0.334961 -0.331414 -0.321395 -0.314220 -0.308271 -0.301857 -0.294093 -0.287324 -0.280132 -0.273066 -0.271952 -0.252166 -0.229466 -0.226516 -0.216016 -0.047907 -0.039937 -0.039158 0.059673 0.081600 0.083838 0.095925 0.099659 0.103930 0.108380 0.119804 0.128046 0.131623 0.137474 0.140257 0.145230 0.150071 0.152336 0.155315 0.164467 0.165530 0.166271 0.176153 0.180284 0.184137 0.187824 0.192577 0.200910 0.206968 0.212101 0.214067 0.223635 0.232596 0.241556 0.242386 0.255530 0.259747 0.261526 0.268011 0.276630 0.280731 0.293102 0.302627 0.306772 0.311601 0.316978 0.331041 0.332636 0.348255 0.349448 0.352993 0.362672 0.370303 0.380262 0.384367 0.397291 0.399204 0.405374 0.413009 0.421703 0.424840 0.438605 0.448590 0.453258 0.457608 0.472919 0.480546 0.486669 0.489413 0.499818 0.512447 0.516979 0.532083 0.568421 0.575750 0.606484 0.611741 0.630084 0.644859 0.671310 0.684825 0.699287 0.732102 0.755300 0.772355 0.816172 0.853854 0.864897 0.872337 0.892223 0.896396 0.913678 0.923897 0.937192 0.946554 0.971432 0.999517 1.006870 1.027151 1.033884 1.041107 1.053924 1.067691 1.087168 1.099025 1.108024 1.115825 1.121102 1.137322 1.149484 1.159787 1.182735 1.195709 1.216319 1.234376 1.252042 1.292450 1.298351 1.351761 1.373650 1.462031 1.503941 1.700352 1.772468 22.310743 22.409760 22.518790 22.529589 22.554577 22.592293 22.601721 22.636423 22.642365 22.654258 22.667412 22.676907 22.685290 22.776439 41.531036 41.550527 29.115590 29.116914 15.957102 15.958998 15.954741 15.956002 15.955907 15.954579 15.956040 15.954869 15.955967 15.958325 15.955843 15.958954 15.958021 15.957695 2.477492 2.799798 1.503762 1.427944 1.487361 1.433042 1.603485 1.568400 1.463341 1.518362 1.523248 1.449682 1.535758 1.231765 1.494607 1.086732 1.270150 1.231824 1.400148 1.269505 1.446516 1.536518 1.323040 1.144611 1.194434 1.233469 1.260692 1.161980 1.186630 1.466750 1.265166 1.080765 1.246283 1.488717 1.479917 1.123756 1.722848 1.372805 1.380301 1.085198 2.238923 1.254526 1.392860 2.213191 1.553496 1.596086 2.024126 2.095166 1.245941 1.033362 1.224136 1.173038 1.183950 1.414673 1.231370 1.088021 1.125202 1.168120 1.206692 1.205850 1.223044 1.152013 1.143653 1.423026 1.161780 1.160689 1.088454 1.045173 1.178857 1.311720 1.165353 1.653498 1.323188 1.541267 1.315391 1.127532 1.314674 1.268225 1.416402 1.538963 1.312793 1.201011 1.212469 1.304745 1.170415 1.473068 1.433601 1.404203 1.613221 1.428977 1.649957 1.799192 1.721553 1.900794 1.630600 1.760675 1.776244 1.570785 1.879460 2.014374 2.295700 1.820917 1.897521 1.821496 2.330777 1.889137 2.139111 1.923652 1.811923 2.291470 1.819764 2.119024 2.483894 1.976242 2.391931 2.197756 2.007086 1.896849 2.269426 2.197110 2.089894 3.017789 2.134146 1.746072 2.353579 2.264465 2.406489 2.570456 2.564531 2.510929 2.861164 2.811233 2.924485 2.873084 2.835551 2.974506 3.019711 2.909131 2.969544 3.004292 2.959378 2.922356 2.844508 2.776634 2.876947 2.846973 2.890550 2.595721 2.686260 2.626355 2.660076 2.682920 2.788900 2.646173 2.742858 2.591345 2.544521 2.711172 2.732639 2.734854 2.761559 2.957416 2.762951 2.862820 2.806661 2.980468 5.210936 5.133340 57.408566 57.406542 57.412486 57.412412 57.406094 57.405470 57.409583 57.389300 57.392532 57.386289 57.381748 57.378872 57.390466 57.382137 105.847766 105.842449 6.914036998911D+02 PT6137.100S 2017-07-30T07:30:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.246819 -0.195770 -0.392771 -0.355093 -0.535228 -0.360375 -0.151796 0.251368 0.491703 -0.702562 -0.735761 -0.364173 -0.447023 -0.242188 -0.227703 -0.251704 0.203294 0.217704 0.197745 0.231532 0.235733 0.220359 0.196166 0.194359 0.236422 0.216526 0.213574 0.214901 0.234674 0.232823 0.232374 0.258488 0.237534 0.230127 0.229863 0.231699 0.00000 -9.91007 -9.90977 -9.90880 -9.90869 -9.90762 -9.90689 -9.89526 -9.89389 -9.88567 -9.88280 -9.87535 -0.99631 -0.92063 -0.78175 -0.73387 -0.71669 -0.68565 -0.67728 -0.66206 -0.62291 -0.58187 -0.55466 -0.54836 -0.53139 -0.51191 -0.49464 -0.46358 -0.43788 -0.41981 -0.41461 -0.40739 -0.39744 -0.39594 -0.38645 -0.37790 -0.37468 -0.36208 -0.35844 -0.35104 -0.33960 -0.33496 -0.33141 -0.32140 -0.31422 -0.30827 -0.30186 -0.29409 -0.28732 -0.28013 -0.27307 -0.27195 -0.25217 -0.22947 -0.22652 -0.21602 -0.04791 -0.03994 -0.03916 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5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13244 0.85923 0.95142 0.91240 1.02648 1.22664 1.15076 0.23335 0.45627 0.32741 1.13253 0.85915 0.97549 0.85699 1.26107 1.02749 1.08845 0.40528 0.37797 0.26076 1.17431 0.81425 0.72473 0.63055 0.90648 0.85599 0.88821 0.17200 0.05527 0.15301 1.17430 0.81425 0.72431 0.62183 0.91262 0.85839 0.88589 0.17367 0.04220 0.13856 1.17425 0.81416 0.72505 0.66996 0.84580 0.90502 0.93214 0.10757 0.15584 0.17888 1.17431 0.81429 0.72468 0.60804 0.90363 0.85840 0.88714 0.16940 0.04960 0.15614 1.17446 0.81395 0.74300 0.62607 0.69366 0.88362 0.96516 0.04194 0.07801 0.14886 1.17470 0.81388 0.81038 0.25622 0.88781 0.72171 0.80892 0.03883 0.15549 0.06240 1.17439 0.81396 0.75709 0.38292 0.79627 0.89213 0.89973 0.15622 -0.16308 -0.22114 1.17426 0.81436 0.72467 0.68740 0.91884 0.87447 0.90630 0.23391 0.15286 0.21077 1.17422 0.81430 0.72591 0.69934 0.91172 0.92227 0.88590 0.20572 0.21476 0.16022 1.17438 0.81402 0.75202 0.55577 0.78380 0.92355 0.90497 0.22613 0.05866 0.18898 1.17441 0.81403 0.75446 0.55753 0.77621 0.92582 0.90558 0.23855 0.10482 0.17254 1.17441 0.81414 0.75477 0.52684 0.78086 0.92063 0.90332 0.22632 0.02266 0.10981 1.17442 0.81415 0.75592 0.52044 0.77847 0.91858 0.90692 0.22264 0.01199 0.11614 1.17443 0.81417 0.75598 0.53606 0.77456 0.93904 0.88616 0.20502 0.14252 0.01321 0.51198 0.27280 0.51376 0.28439 0.51294 0.29760 0.51337 0.26723 0.50787 0.26314 0.50902 0.26295 0.51403 0.29605 0.51381 0.29483 0.51285 0.24199 0.51008 0.27164 0.51083 0.27923 0.51158 0.27636 0.51039 0.26294 0.50744 0.26722 0.50911 0.25910 0.51556 0.24775 0.51462 0.24176 0.51601 0.25822 0.51579 0.25627 0.51577 0.25447 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276406 -0.245173 -0.374790 -0.346033 -0.508668 -0.345640 -0.168740 0.269665 0.511511 -0.697826 -0.714356 -0.382288 -0.423955 -0.233757 -0.219658 -0.241151 0.215222 0.201849 0.189461 0.219403 0.228995 0.228029 0.189918 0.191359 0.245160 0.218286 0.209931 0.212058 0.226668 0.225346 0.231794 0.236689 0.243616 0.225774 0.227942 0.229764 0.00000 8.53375157e-03 1.73266016e-01 -7.56770223e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0217 0.4404 -1.9235 1.9734 -91.8544 -91.3435 -100.0770 -1.3950 -1.6033 3.2873 2.5705 3.0815 -5.6520 -1.3950 -1.6033 3.2873 -26.6956 14.7622 -13.3766 -17.6384 -19.5062 14.5211 -18.6016 18.9187 -3.5390 -9.3179 -2856.2236 -2013.9513 -662.7008 41.0315 -44.0706 -32.4364 50.6410 -43.4305 77.4209 -810.2190 -567.1485 -473.9168 29.2365 -23.6268 -0.1679 0 -695.0288588 9.976E-9 1.82E-5 1.9111335,2.2909954,-4.2021289,-1.037121,-1.1920233,2.4440201 C01 [X(C14H20O2)] 0.0085338 0.173266 -0.7567702 @ -0.000037489 0.000019075 0.000001172 -0.000020197 0.000011605 0.000048702 -0.000004192 -0.000001864 0.000032174 0.000004086 -0.000001014 -0.000034428 -0.000002724 0.000027222 0.000000006 -0.000014436 0.000008316 0.000023710 0.000040821 -0.000006617 0.000036548 0.000023259 -0.000041644 -0.000056319 0.000009716 0.000001239 -0.000082986 -0.000000604 -0.000012773 -0.000011773 -0.000021307 -0.000013709 -0.000002345 -0.000018812 -0.000029269 0.000039101 -0.000017127 0.000043561 0.000024523 -0.000000844 0.000027888 0.000018514 0.000002605 -0.000027963 0.000015374 0.000005101 -0.000012183 -0.000033744 0.000004345 -0.000007418 -0.000008566 0.000001473 0.000001728 -0.000007266 -0.000000314 0.000000621 0.000008491 0.000004768 -0.000010553 -0.000000544 -0.000003783 -0.000001029 -0.000001260 -0.000008602 0.000009788 0.000002120 0.000003831 -0.000005608 -0.000001127 0.000006530 0.000006719 0.000000664 0.000007546 0.000008720 -0.000004248 0.000005438 0.000006774 -0.000000966 -0.000003503 0.000003114 -0.000000941 -0.000001546 -0.000002997 -0.000003076 0.000006563 0.000010363 0.000000615 0.000010747 -0.000001169 0.000000822 -0.000002059 -0.000001071 0.000003099 0.000007173 0.000001701 0.000005990 0.000012823 -0.000013230 -0.000003344 0.000002028 -0.000003255 -0.000001269 -0.000000553 0.000006887 -0.000004632 -0.000000759 -0.000001956 -0.000002793 200.14859999999993 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000103018 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23773.inp" -scrdir="/scratch/" chk=000103018-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 000103018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000042 0.120044 0.028802 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.829029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1105.0681671236 200 464 200 60 60 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.336113 0.000000 2.963412 3.551255 0.000000 3.617558 3.686391 1.544880 0.000000 2.403551 2.476742 1.553805 2.590435 0.000000 4.783591 5.178289 2.572931 1.545513 3.967981 0.000000 1.514492 2.782048 4.331247 4.649922 3.811399 5.723414 0.000000 1.402781 1.252713 2.555556 3.083775 1.519991 4.522587 2.481285 0.000000 2.474919 3.322991 4.557240 4.393804 4.438770 5.230344 1.522996 3.190174 0.000000 5.796859 5.858192 3.951912 2.572455 5.162869 1.543958 6.475456 5.472721 5.672814 0.000000 2.417519 4.162946 5.232479 5.791828 4.782807 6.706796 1.531332 3.677904 2.571874 7.574246 0.000000 3.069921 4.360160 4.510651 4.257958 4.849217 4.687682 2.559934 3.936175 1.419047 5.101254 3.144158 0.000000 3.556651 3.514897 5.412079 4.948478 5.192619 5.818051 2.546018 3.852248 1.415852 5.944233 3.688227 2.443491 0.000000 4.378505 5.313378 5.333604 4.713152 5.875815 4.819313 3.856879 5.040472 2.457008 4.820095 4.474810 1.411428 2.822678 0.000000 4.737534 4.651156 6.123226 5.354365 6.169948 5.933575 3.849965 4.981787 2.457451 5.713676 4.872789 2.824458 1.413652 2.446219 0.000000 5.073617 5.441382 6.091418 5.249290 6.472286 5.469007 4.364771 5.489943 2.841817 5.157513 5.195268 2.450110 2.449070 1.415703 1.413432 0.000000 2.663765 3.964499 1.106649 2.181315 2.178804 2.816329 3.977830 2.817681 4.211872 4.242571 4.627561 3.947342 5.284890 4.858667 6.003703 5.823648 0.000000 3.948445 4.457435 1.108387 2.182615 2.171747 2.800790 5.377074 3.491760 5.657158 4.249951 6.179659 5.539233 6.515091 6.309166 7.189727 7.099849 1.781076 0.000000 4.267671 3.722690 2.184269 1.109839 2.811564 2.182406 5.283823 3.397190 5.070375 2.813313 6.547026 5.132498 5.400226 5.524018 5.783172 5.843363 3.098033 2.547612 0.000000 3.144964 3.164946 2.183216 1.109013 2.838940 2.174585 3.882682 2.738783 3.413923 2.781304 5.129618 3.366267 3.865346 3.791281 4.249673 4.218502 2.527067 3.098662 1.775643 0.000000 2.651522 3.167213 2.185469 3.533070 1.106593 4.754824 4.112565 2.146497 5.009916 6.076632 4.779473 5.406494 5.906884 6.560385 6.985529 7.274601 2.490656 2.484218 3.819918 3.838937 0.000000 3.327887 2.589838 2.201253 2.861239 1.103552 4.287485 4.599528 2.126559 5.159109 5.330641 5.695149 5.677011 5.685705 6.594993 6.610631 7.023283 3.101088 2.523638 2.633817 3.216873 1.792374 0.000000 5.460593 5.835924 2.811960 2.181231 4.253296 1.109574 6.561037 5.114830 6.220497 2.184039 7.484812 5.696748 6.858436 5.890173 7.029017 6.576679 3.162763 2.583200 2.531533 3.091679 4.908850 4.459366 0.000000 4.614068 5.486320 2.784067 2.176404 4.247212 1.109502 5.480592 4.685171 4.959301 2.181061 6.262136 4.173602 5.732524 4.317643 5.846292 5.204143 2.570816 3.098625 3.094065 2.533332 4.893023 4.807933 1.776009 0.000000 2.120280 2.406937 4.867112 5.143489 4.047255 6.376121 1.105111 2.568890 2.159566 7.053473 2.186622 3.459894 2.606790 4.616436 4.018724 4.841874 4.719170 5.894163 5.583451 4.364117 4.359857 4.633396 7.197517 6.285631 0.000000 5.532438 5.578178 4.263090 2.834864 5.317514 2.195275 5.965488 5.313288 4.969563 1.106430 7.089964 4.391797 5.101335 3.927399 4.715963 4.116031 4.441922 4.802901 3.177996 2.588832 6.279916 5.560822 3.107917 2.541404 6.528888 0.000000 6.259521 5.920036 4.283959 2.837864 5.322880 2.198173 6.974683 5.696155 6.231944 1.106469 8.195649 5.864218 6.340826 5.615688 6.121005 5.756421 4.814563 4.490199 2.626340 3.136702 6.294297 5.259788 2.552805 3.107908 7.412539 1.785703 0.000000 6.688936 6.926805 4.771501 3.537285 6.102310 2.204880 7.352729 6.475754 6.492784 1.105748 8.346663 5.742457 6.805059 5.311112 6.453559 5.709339 4.936441 4.935534 3.827536 3.801600 6.945597 6.312643 2.531231 2.532106 8.005873 1.789048 1.787657 0.000000 2.671258 4.771792 5.076605 5.673518 4.928236 6.372738 2.188330 4.063348 2.846888 7.296316 1.103489 2.888419 4.152555 4.197662 5.150593 5.172085 4.281767 5.963044 6.560638 5.093626 4.889051 5.944396 7.118267 5.771474 3.107944 6.858681 8.032368 7.959681 0.000000 3.397968 4.835142 6.235033 6.651124 5.784004 7.528035 2.170984 4.560953 2.837699 8.256847 1.104448 3.457230 3.679068 4.605692 4.772449 5.162196 5.642983 7.218230 7.386895 5.880614 5.836767 6.643231 8.375149 7.065622 2.551689 7.658186 8.886288 9.011573 1.787932 0.000000 2.647809 4.307412 5.436310 6.225913 4.766730 7.243076 2.177282 3.784800 3.515894 8.241154 1.103438 4.162709 4.562475 5.529180 5.836837 6.244294 4.882240 6.284460 6.915451 5.693538 4.536306 5.647594 7.915461 6.848722 2.506601 7.856981 8.807854 9.044252 1.789534 1.794552 0.000000 2.940386 4.715822 4.229241 4.268900 4.698605 4.583324 2.766432 4.014799 2.180520 5.254470 2.974789 1.096263 3.437325 2.176114 3.920656 3.442410 3.443531 5.167287 5.267605 3.595622 5.084713 5.653676 5.478726 3.886425 3.828935 4.724813 6.109796 5.810015 2.371398 3.481446 3.895566 0.000000 3.785521 3.215698 5.803222 5.423852 5.301255 6.481055 2.740543 3.858105 2.174846 6.637207 3.931924 3.435909 1.096108 3.918516 2.179476 3.441970 5.806546 6.890499 5.713016 4.388804 5.984265 5.658581 7.470415 6.516037 2.333693 5.849151 6.895353 7.572575 4.630929 3.868057 4.622937 4.341635 0.000000 5.095712 6.216732 5.687190 5.055431 6.456653 4.829463 4.734827 5.810047 3.448491 4.770814 5.178212 2.176468 3.918633 1.095974 3.439670 2.180248 5.115003 6.556625 5.937630 4.288960 7.101225 7.214250 5.840285 4.165863 5.588589 3.943367 5.690750 5.040136 4.697051 5.339095 6.217047 2.504412 5.014405 0.000000 5.634529 5.184509 6.954847 6.081613 6.923090 6.676609 4.722520 5.715564 3.447408 6.281486 5.779927 3.920100 2.177521 3.440695 1.095666 2.179481 6.944224 8.003313 6.357129 4.991126 7.784646 7.235313 7.759325 6.703187 4.694235 5.257463 6.548813 7.018548 6.154481 5.592596 6.696301 5.016272 2.507672 4.347133 0.000000 6.133653 6.409970 6.908086 5.920608 7.400291 5.933868 5.460652 6.492698 3.937701 5.363280 6.257924 3.443111 3.443086 2.182355 2.180900 1.095885 6.668355 7.862659 6.458885 4.947841 8.244089 7.899587 7.023285 5.688318 5.916300 4.274122 5.937741 5.764210 6.184856 6.175125 7.319402 4.347261 4.348569 2.512548 2.513398 0.000000 C14H20O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:10,11,6,4,16,3,14,15,12,13,5,7,9,8,2,1/E:(7,8)(9,10)/CRV:5.3,7.3,8.3,9.3,10.3,13.3,14.3,15.1/rA:36OO1CCCCCC3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s1;s1s2s5;s7;s6;s7;s9;s9;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s6;s6;s7;s10;s10;s10;s11;s11;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5295979 0.4293968 0.2914878 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 8667 LenP2D= 28215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.90D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -694.654738097630 -694.670761722511 -0.016023624881 -694.867430582191 -0.196668859680 -694.172479604108 0.694950978083 -694.966782774250 -0.794303170142 -695.026687799213 -0.059905024963 -695.028549637060 -0.001861837847 -695.028667633611 -0.000117996551 -695.028685369495 -0.000017735884 -695.028860358938 -0.000174989444 -695.028860043761 0.000000315177 -695.028860992582 -0.000000948821 -695.028861317609 -0.000000325027 -695.028861456463 -0.000000138854 -695.028861457895 -0.000000001432 -695.028861458103 -0.000000000208 -695.028861458123 -0.000000000020 -695.028861458 17 6.914036300011e+02 -3.828277862709e+03 1.336777204126e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085736. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.40D-15 1.00D-09 XBig12= 2.36D+02 5.93D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.40D-15 1.00D-09 XBig12= 6.20D+01 2.04D+00. 108 vectors produced by pass 2 Test12= 8.40D-15 1.00D-09 XBig12= 2.12D-01 4.42D-02. 108 vectors produced by pass 3 Test12= 8.40D-15 1.00D-09 XBig12= 3.23D-05 4.54D-04. 54 vectors produced by pass 4 Test12= 8.40D-15 1.00D-09 XBig12= 7.04D-09 8.84D-06. 3 vectors produced by pass 5 Test12= 8.40D-15 1.00D-09 XBig12= 7.30D-13 6.78D-08. 1 vectors produced by pass 6 Test12= 8.40D-15 1.00D-09 XBig12= 3.50D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 490 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.199 -2.848 171.213 -10.194 2.398 140.786 200.592 -6.722 285.143 -35.761 2.414 295.186 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2420.300S 2017-07-30T07:41:32.000+02:00 -18.79620 -18.75322 -10.02036 -9.96349 -9.91709 -9.91007 -9.90977 -9.90881 -9.90869 -9.90763 -9.90689 -9.89525 -9.89390 -9.88566 -9.88279 -9.87535 -0.99631 -0.92063 -0.78175 -0.73387 -0.71669 -0.68565 -0.67729 -0.66206 -0.62290 -0.58187 -0.55466 -0.54836 -0.53139 -0.51191 -0.49465 -0.46358 -0.43788 -0.41981 -0.41461 -0.40739 -0.39744 -0.39594 -0.38645 -0.37790 -0.37468 -0.36208 -0.35844 -0.35104 -0.33960 -0.33496 -0.33141 -0.32140 -0.31422 -0.30827 -0.30186 -0.29409 -0.28733 -0.28013 -0.27306 -0.27195 -0.25217 -0.22947 -0.22652 -0.21602 -0.04791 -0.03994 -0.03916 0.05967 0.08160 0.08384 0.09592 0.09965 0.10393 0.10837 0.11980 0.12803 0.13162 0.13747 0.14025 0.14523 0.15007 0.15234 0.15531 0.16447 0.16553 0.16627 0.17615 0.18028 0.18414 0.18782 0.19259 0.20090 0.20696 0.21209 0.21407 0.22362 0.23258 0.24156 0.24238 0.25552 0.25974 0.26152 0.26801 0.27663 0.28072 0.29310 0.30261 0.30677 0.31159 0.31697 0.33103 0.33261 0.34826 0.34944 0.35300 0.36267 0.37029 0.38026 0.38435 0.39730 0.39920 0.40536 0.41301 0.42170 0.42484 0.43859 0.44859 0.45326 0.45760 0.47289 0.48053 0.48667 0.48941 0.49980 0.51244 0.51697 0.53207 0.56840 0.57574 0.60648 0.61174 0.63008 0.64485 0.67130 0.68482 0.69929 0.73208 0.75529 0.77235 0.81616 0.85385 0.86490 0.87234 0.89221 0.89639 0.91368 0.92390 0.93719 0.94655 0.97144 0.99952 1.00688 1.02714 1.03388 1.04110 1.05393 1.06769 1.08717 1.09902 1.10802 1.11583 1.12110 1.13732 1.14949 1.15978 1.18273 1.19570 1.21632 1.23437 1.25205 1.29245 1.29835 1.35176 1.37364 1.46204 1.50394 1.70033 1.77243 22.31074 22.40976 22.51879 22.52959 22.55457 22.59229 22.60172 22.63642 22.64237 22.65425 22.66741 22.67691 22.68528 22.77643 41.53103 41.55052 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.276364 -0.245095 -0.374649 -0.346089 -0.508668 -0.345637 -0.168611 0.269445 0.511584 -0.697842 -0.714394 -0.382419 -0.424062 -0.233741 -0.219635 -0.241129 0.215186 0.201819 0.189456 0.219443 0.228968 0.228024 0.189914 0.191367 0.245146 0.218290 0.209930 0.212055 0.226677 0.225355 0.231803 0.236743 0.243655 0.225770 0.227944 0.229764 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.276364 -0.245095 0.042356 0.062811 -0.051677 0.035643 0.076535 0.269445 0.511584 -0.057567 -0.030559 -0.145676 -0.180407 -0.007971 0.008308 -0.011366 0.00000 -2.16322411e-02 2.25300174e-01 -7.42729480e-01 1.37198713e+02 -2.84810089e+00 1.71212758e+02 -1.01935072e+01 2.39773999e+00 1.40786321e+02 -11.6952 -0.0006 0.0004 0.0006 2.8782 7.7422 9.1993 16.8091 30.3836 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9079 16.7449 30.3329 44.4855 65.6162 75.9955 113.7613 142.6155 152.3466 182.0679 200.8159 218.5105 233.1644 251.5706 287.7085 312.7546 372.8216 384.1206 402.4167 428.4475 471.7327 530.5942 584.1408 602.3096 616.9461 659.9957 703.0598 730.4357 762.1421 775.9574 784.6947 794.0556 848.1854 853.5272 870.1332 915.2246 924.1273 934.1880 977.2498 986.6295 990.9297 995.2678 998.7602 1025.5211 1033.7940 1054.7552 1064.8744 1074.0218 1097.1245 1106.9763 1129.6321 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