Gaussian 09 GINC-KIMIK2033 CBGUSER 000164925 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.1532095999998 0 1 AuxInfo=1/0/N:19,20,12,13,9,10,18,17,16,15,14,11,21,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:39FFFO1O1NNNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s6;s6;s9;s10;s7s11;s8s11;;s14s16;s15s16;s12;s13;s1s2s3s16;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2147.inp" -scrdir="/scratch/" chk=000164925.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 000164925 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 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 7 7 9 10 11 14 15 38 39 12 22 23 13 24 25 14 15 19 26 27 20 28 29 17 18 17 18 21 30 31 32 33 34 35 36 37 1.366 1.3661 1.3649 1.2531 1.2532 1.4368 1.4672 1.4055 1.4233 1.4131 1.0116 1.0059 1.5239 1.0971 1.098 1.5239 1.0977 1.0974 1.4002 1.4001 1.5221 1.0947 1.0927 1.5221 1.0941 1.093 1.3949 1.395 1.3949 1.3948 1.4913 1.0877 1.0875 1.0946 1.0945 1.0946 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 9 10 4 4 5 15 15 38 6 6 6 12 12 22 6 6 6 13 13 24 6 6 14 9 9 9 19 19 26 10 10 10 20 20 28 7 7 11 8 8 11 17 17 18 14 14 16 15 15 16 12 12 12 32 32 33 13 13 13 35 35 36 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 11 5 14 14 38 39 39 12 22 23 22 23 23 13 24 25 24 25 25 14 15 15 19 26 27 26 27 27 20 28 29 28 29 29 11 17 17 11 18 18 18 21 21 16 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 16 3 16 16 118.8049 121.6696 119.5227 122.3034 118.844 118.8526 119.6213 120.9889 119.346 112.3902 109.8405 110.7541 108.6639 109.0041 105.963 112.3869 109.9328 109.9151 109.1247 109.4927 105.7707 120.499 120.2397 119.2613 112.735 110.604 110.9322 107.1602 107.7543 107.4237 112.7369 109.9683 111.8332 106.1743 108.4696 107.3658 120.9008 118.7335 120.3657 120.6357 118.9958 120.3685 119.998 120.0086 119.9934 120.0037 121.7637 118.2326 120.0029 119.6796 120.3175 110.9334 110.346 110.8944 108.1222 108.3167 108.1272 110.9948 110.3578 110.8237 108.1194 108.3062 108.1379 105.0882 105.5514 113.6416 105.5445 113.6012 112.6343 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 4 4 5 5 38 38 39 39 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 15 15 6 6 14 14 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 7 7 11 11 8 8 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 21 12 22 23 12 22 23 13 24 25 13 24 25 14 15 14 15 11 17 11 17 11 18 11 18 19 26 27 19 26 27 19 26 27 20 28 29 20 28 29 20 28 29 7 17 7 17 8 18 8 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 30 16 30 16 31 16 31 14 30 14 30 15 31 15 31 1 2 3 1 2 3 61.472 -59.6323 -176.3371 -119.151 119.7447 3.0399 -99.7651 138.4802 22.4479 80.8443 -40.9104 -156.9428 -89.9973 90.0019 89.3753 -90.6255 -179.9336 0.0048 0.0412 179.9795 -179.8761 0.069 -2.2996 177.6455 -179.1037 -59.1503 59.9478 -57.3272 62.6263 -178.2757 57.7191 177.6725 -63.2294 -179.0974 -60.8282 58.3595 -56.8837 61.3855 -179.4268 58.4506 176.7198 -64.0925 -0.0639 179.9988 179.9369 -0.0004 -0.0538 -179.9981 179.9454 0.0011 59.976 179.7802 -60.4346 -61.9431 57.8611 177.6463 -177.2792 -57.475 62.3102 59.021 178.8691 -61.3702 -61.4486 58.3995 178.1602 -176.569 -56.7209 63.0398 -179.9361 0.0253 0.0026 179.964 -179.9491 0.0631 -0.0039 -179.9917 -0.0053 -179.9682 179.9174 -0.0454 0.006 179.9937 -179.9167 0.071 -179.9108 -59.8212 60.1146 0.0119 120.1015 -119.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11525 LenP2D= 36770. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.12D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00248 0.00405 0.00456 0.00472 0.00546 0.00603 0.00986 0.01112 0.01487 0.01550 0.01563 0.01667 0.01924 0.01980 0.02093 0.02140 0.02149 0.02162 0.02241 0.03192 0.03733 0.03762 0.04143 0.04788 0.04929 0.04989 0.05207 0.05546 0.05559 0.05567 0.05580 0.05636 0.05781 0.08146 0.08215 0.09674 0.09975 0.10463 0.10628 0.10749 0.12044 0.12126 0.12883 0.13262 0.15087 0.15736 0.15913 0.15985 0.16000 0.16001 0.16012 0.16025 0.16049 0.16071 0.21197 0.21444 0.21819 0.22083 0.22669 0.23178 0.23595 0.24604 0.24871 0.24990 0.25008 0.25105 0.25493 0.25703 0.26917 0.28442 0.29810 0.30165 0.30327 0.30822 0.31838 0.33378 0.33718 0.33928 0.34009 0.34078 0.34271 0.34276 0.34281 0.34284 0.34305 0.34319 0.34340 0.34439 0.34518 0.34964 0.35090 0.35142 0.36249 0.38910 0.40289 0.42364 0.43166 0.43585 0.44357 0.45359 0.45795 0.46137 0.46609 0.47466 0.48637 0.50572 0.51689 0.52096 0.77547 0.77712 0.81717 RFO step: Lambda=-2.55360566D-07. 1 2 3 0.00212244 0.00000304 0.00000000 0.00000282 0.00000051 0.00000051 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.67240 2.68779 2.68682 2.44104 2.44532 2.83151 2.81287 2.69662 2.80192 2.61705 1.91978 1.92960 2.91377 2.10030 2.09135 2.92590 2.08896 2.09560 2.69100 2.73115 2.91815 2.09140 2.09614 2.91868 2.09284 2.08938 2.66873 2.67872 2.65956 2.66559 2.83629 2.06428 2.06822 2.08993 2.08730 2.09024 2.09044 2.08758 2.09063 2.03680 2.00273 2.08215 2.15384 2.05790 2.07033 2.11444 2.04212 2.09446 2.00323 1.89556 1.87608 1.91264 1.90341 1.86804 1.96811 1.91212 1.91776 1.87628 1.92930 1.85643 2.20747 2.03618 2.03846 1.93689 1.92018 1.91779 1.90728 1.91829 1.86192 1.94544 1.89433 1.91920 1.92130 1.91897 1.86264 2.11429 2.01373 2.15229 2.05907 2.12544 2.09824 2.11329 2.06922 2.10066 2.06123 2.08851 2.13289 2.10114 2.09093 2.09016 1.93851 1.93937 1.94147 1.88028 1.87945 1.88206 1.94122 1.93891 1.94236 1.87994 1.87806 1.88049 1.85410 1.85563 1.97304 1.83716 1.96691 1.96657 1.08295 -1.06421 -3.07964 -2.64131 1.49471 -0.52072 -1.72417 2.47017 0.43662 2.02760 -0.06125 -2.09479 -1.79341 1.39997 0.74934 -2.34046 -2.66782 0.55261 0.52263 -2.54012 3.06128 -0.04874 0.18955 -2.92047 3.08958 -1.08061 0.96435 -1.05562 1.05737 3.10233 0.98398 3.09697 -1.14126 -3.12802 -1.00920 1.02238 -1.01859 1.10023 3.13181 1.00076 3.11958 -1.13202 0.19726 -3.02959 -2.99618 0.06015 -0.03393 3.07660 -3.12887 -0.01834 1.02948 3.12235 -1.06374 -1.09109 1.00177 3.09887 -3.12876 -1.03589 1.06121 1.03777 3.13170 -1.05609 -1.06528 1.02865 3.12403 -3.11249 -1.01856 1.07682 2.99880 -0.10768 -0.06204 3.11467 3.09015 -0.00444 -0.01918 -3.11377 0.02112 3.12665 -3.12578 -0.02025 0.01813 3.11275 -3.11806 -0.02344 3.10818 -1.07228 1.00369 -0.03868 2.06404 -2.14317 -0.00001 0.00003 -0.00006 0.00002 0.00007 0.00010 0.00002 -0.00001 -0.00004 0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00008 -0.00003 -0.00001 -0.00002 -0.00004 0.00001 0.00005 -0.00003 0.00000 -0.00002 -0.00001 0.00001 -0.00007 0.00011 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00005 0.00003 0.00006 -0.00007 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00005 0.00005 0.00004 0.00004 0.00002 0.00002 -0.00006 -0.00006 0.00000 0.00000 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00007 -0.00001 -0.00006 -0.00008 0.00000 0.00008 0.00008 0.00012 0.00010 -0.00002 -0.00001 0.00001 -0.00006 -0.00002 0.00004 -0.00010 -0.00004 0.00001 -0.00001 0.00001 0.00003 0.00004 0.00004 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00004 0.00005 0.00014 0.00004 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 -0.00004 -0.00025 -0.00005 0.00009 -0.00009 0.00002 -0.00017 0.00002 0.00013 -0.00017 0.00004 -0.00006 0.00014 -0.00005 0.00012 -0.00008 -0.00014 -0.00011 0.00015 0.00014 0.00005 0.00005 -0.00018 0.00012 0.00012 0.00006 -0.00010 -0.00001 0.00002 -0.00009 0.00001 0.00011 -0.00012 -0.00002 0.00001 0.00001 0.00014 -0.00001 -0.00014 -0.00005 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0.00028 0.00024 0.00031 -0.00136 -0.00143 -0.00140 -0.00156 -0.00162 -0.00159 -0.00155 -0.00161 -0.00158 0.00052 0.00048 0.00049 0.00045 0.00041 0.00042 0.00057 0.00053 0.00053 0.00086 0.00099 0.00039 0.00052 0.00028 -0.00012 0.00022 -0.00019 0.00017 0.00005 -0.00068 -0.00081 -0.00047 -0.00007 0.00040 0.00080 -0.00485 -0.00502 -0.00501 -0.00570 -0.00586 -0.00585 2.67226 2.68786 2.68660 2.44089 2.44523 2.83173 2.81313 2.69707 2.80223 2.61694 1.91979 1.92959 2.91374 2.10027 2.09140 2.92573 2.08903 2.09562 2.69090 2.73112 2.91811 2.09143 2.09619 2.91874 2.09283 2.08940 2.66873 2.67881 2.65955 2.66556 2.83646 2.06432 2.06824 2.08995 2.08732 2.09025 2.09044 2.08760 2.09064 2.03696 2.00223 2.08192 2.15402 2.05777 2.07033 2.11447 2.04208 2.09493 2.00317 1.89570 1.87597 1.91278 1.90320 1.86816 1.96825 1.91167 1.91783 1.87632 1.92939 1.85652 2.20756 2.03595 2.03859 1.93704 1.92029 1.91761 1.90724 1.91822 1.86196 1.94541 1.89445 1.91930 1.92119 1.91888 1.86264 2.11454 2.01359 2.15221 2.05906 2.12549 2.09820 2.11335 2.06924 2.10058 2.06126 2.08861 2.13276 2.10108 2.09097 2.09020 1.93849 1.93929 1.94151 1.88029 1.87948 1.88211 1.94119 1.93883 1.94245 1.87996 1.87805 1.88049 1.85404 1.85582 1.97297 1.83723 1.96686 1.96651 1.08214 -1.06527 -3.08085 -2.64310 1.49267 -0.52291 -1.72436 2.47014 0.43671 2.02853 -0.06016 -2.09359 -1.79174 1.40167 0.75014 -2.33963 -2.66842 0.55157 0.52117 -2.54202 3.06284 -0.04724 0.18912 -2.92096 3.08934 -1.08074 0.96422 -1.05563 1.05748 3.10244 0.98407 3.09717 -1.14105 -3.12684 -1.00808 1.02363 -1.01785 1.10091 3.13262 1.00169 3.12044 -1.13104 0.19620 -3.03017 -2.99728 0.05953 -0.03371 3.07688 -3.12863 -0.01803 1.02812 3.12092 -1.06513 -1.09265 1.00015 3.09728 -3.13031 -1.03750 1.05963 1.03830 3.13219 -1.05561 -1.06483 1.02906 3.12445 -3.11193 -1.01804 1.07736 2.99966 -0.10669 -0.06165 3.11519 3.09043 -0.00457 -0.01896 -3.11395 0.02130 3.12669 -3.12645 -0.02106 0.01766 3.11268 -3.11766 -0.02264 3.10332 -1.07730 0.99868 -0.04438 2.05818 -2.14902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.008921 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.095959e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 15 16 16 16 17 18 19 19 19 20 20 20 21 21 21 7 7 9 10 11 14 15 38 39 12 22 23 13 24 25 14 15 19 26 27 20 28 29 17 18 17 18 21 30 31 32 33 34 35 36 37 1.4142 1.4223 1.4218 1.2917 1.294 1.4984 1.4885 1.427 1.4827 1.3849 1.0159 1.0211 1.5419 1.1114 1.1067 1.5483 1.1054 1.1089 1.424 1.4453 1.5442 1.1067 1.1092 1.5445 1.1075 1.1057 1.4122 1.4175 1.4074 1.4106 1.5009 1.0924 1.0945 1.1059 1.1046 1.1061 1.1062 1.1047 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 9 9 10 4 4 5 15 15 38 6 6 6 12 12 22 6 6 6 13 13 24 6 6 14 9 9 9 19 19 26 10 10 10 20 20 28 7 7 11 8 8 11 17 17 18 14 14 16 15 15 16 12 12 12 32 32 33 13 13 13 35 35 36 1 1 1 2 2 3 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 11 5 14 14 38 39 39 12 22 23 22 23 23 13 24 25 24 25 25 14 15 15 19 26 27 26 27 27 20 28 29 28 29 29 11 17 17 11 18 18 18 21 21 16 30 30 16 31 31 32 33 34 33 34 34 35 36 37 36 37 37 2 3 16 3 16 16 116.7001 114.7479 119.2982 123.4062 117.9089 118.6214 121.1483 117.0046 120.0036 114.7768 108.6077 107.4913 109.5863 109.0574 107.0311 112.7641 109.5565 109.8796 107.5027 110.5408 106.3655 126.4785 116.6643 116.7954 110.9758 110.0184 109.8813 109.2791 109.9098 106.6799 111.4654 108.537 109.9622 110.0822 109.9489 106.7214 121.14 115.3782 123.317 117.9761 121.779 120.2201 121.0827 118.5578 120.3588 118.0995 119.663 122.2055 120.3866 119.8017 119.7571 111.0684 111.1179 111.2381 107.7324 107.6848 107.8343 111.2235 111.0912 111.2891 107.7127 107.6047 107.7439 106.2319 106.32 113.0469 105.2614 112.6958 112.6761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 4 4 5 5 38 38 39 39 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 6 6 15 15 6 6 14 14 9 9 9 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 7 7 11 11 8 8 11 11 18 18 21 21 17 17 21 21 17 17 17 18 18 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 21 12 22 23 12 22 23 13 24 25 13 24 25 14 15 14 15 11 17 11 17 11 18 11 18 19 26 27 19 26 27 19 26 27 20 28 29 20 28 29 20 28 29 7 17 7 17 8 18 8 18 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 16 30 16 30 16 31 16 31 14 30 14 30 15 31 15 31 1 2 3 1 2 62.0486 -60.9749 -176.4506 -151.3358 85.6407 -29.835 -98.7878 141.5302 25.0166 116.1729 -3.5091 -120.0227 -102.7548 80.2126 42.9343 -134.0984 -152.855 31.6623 29.9448 -145.538 175.3983 -2.7928 10.8607 -167.3304 177.0202 -61.9143 55.2533 -60.4828 60.5827 177.7503 56.3777 177.4433 -65.3891 -179.2222 -57.823 58.5783 -58.3607 63.0385 179.4398 57.3395 178.7387 -64.8601 11.3022 -173.5828 -171.6686 3.4464 -1.944 176.2764 -179.2712 -1.0508 58.985 178.8975 -60.9476 -62.515 57.3975 177.5524 -179.2648 -59.3523 60.8026 59.46 179.4335 -60.5097 -61.0363 58.9372 178.994 -178.3328 -58.3594 61.6975 171.8183 -6.1694 -3.5546 178.4576 177.0525 -0.2545 -1.0987 -178.4057 1.2102 179.1437 -179.0938 -1.1603 1.039 178.3472 -178.6515 -1.3433 178.0855 -61.4372 57.5072 -2.2162 118.261 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1532095999998 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AuxInfo=1/0/N:19,20,12,13,9,10,18,17,16,15,14,11,21,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:39FFFO1O1NNNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s6;s6;s9;s10;s7s11;s8s11;;s14s16;s15s16;s12;s13;s1s2s3s16;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268773 0.000000 2.269672 2.260336 0.000000 6.437647 5.193422 5.253487 0.000000 7.115638 6.531163 6.185019 2.276758 0.000000 6.456674 6.443678 6.495012 4.233772 2.892091 0.000000 6.140699 5.326263 5.198302 1.291740 1.294006 3.050854 0.000000 5.034611 5.857873 5.928077 6.028021 5.191532 2.736119 4.953060 0.000000 7.186147 7.469301 7.122938 5.092388 3.220439 1.498371 3.816340 3.177973 0.000000 7.450841 7.043019 7.376915 4.054408 2.895252 1.488505 3.118835 4.001225 2.542642 0.000000 5.090627 5.069075 5.083177 3.638426 2.904524 1.426992 2.531800 2.425801 2.464063 2.516111 0.000000 8.427576 8.811459 8.573922 6.437659 4.501953 2.561059 5.202525 3.832399 1.541899 3.146125 3.787001 0.000000 8.196649 7.843620 8.461818 5.388789 4.434303 2.529127 4.576161 4.323438 3.469367 1.548321 3.593847 3.464938 0.000000 4.849027 4.338819 4.305892 2.379073 2.389775 2.545650 1.482714 3.702839 3.502243 3.135563 1.424017 4.941560 4.413887 0.000000 4.186228 4.703631 4.739768 4.810052 4.287350 2.444610 3.820122 1.384881 3.198054 3.680886 1.445262 4.307437 4.385751 2.443807 0.000000 2.431964 2.433724 2.433026 4.176983 4.718615 4.281148 3.738401 3.729543 5.130702 5.177909 2.858742 6.494504 6.122014 2.418140 2.453956 0.000000 3.724930 3.018388 2.985822 2.775206 3.555364 3.832927 2.446982 4.238441 4.748070 4.471549 2.496283 6.202493 5.623145 1.412232 2.854330 1.407379 0.000000 2.769151 3.513926 3.544098 5.013561 5.015411 3.752196 4.275349 2.448460 4.502722 4.870535 2.482024 5.691198 5.611054 2.801162 1.417519 1.410569 2.453619 0.000000 9.282401 9.870771 9.336873 7.466693 5.349824 3.906466 6.211759 4.832050 2.542983 4.578311 4.955551 1.544220 4.974992 6.025360 5.364549 7.471507 7.222871 6.655322 0.000000 9.364541 8.716720 9.504079 5.797162 5.091341 3.889552 5.250856 5.833268 4.783820 2.555970 4.870550 4.696561 1.544501 5.403659 5.785823 7.244276 6.579249 6.913525 6.106115 0.000000 1.414171 1.422315 1.421804 5.106535 6.001573 5.781295 4.941460 4.973967 6.599656 6.636408 4.359513 7.963060 7.539105 3.789243 3.829995 1.500899 2.500599 2.526350 8.883488 8.600857 0.000000 7.637452 7.757690 7.242258 4.717639 2.578133 2.131471 3.479164 4.155108 1.111431 2.806820 2.930162 2.182131 3.991373 3.569614 3.918856 5.465964 4.850259 5.086861 2.788402 5.080136 6.902413 0.000000 6.589478 7.170852 6.610137 5.462482 3.742256 2.113456 4.175743 2.727283 1.106696 3.454477 2.513446 2.171766 4.349623 3.585909 2.817385 4.751366 4.608829 4.001154 2.745009 5.755488 6.144206 1.783417 0.000000 7.111030 6.393434 6.906465 3.239352 2.708438 2.130540 2.556841 4.421782 3.386772 1.105431 2.565815 4.208279 2.156104 2.713329 3.804362 4.795618 3.930155 4.756024 5.607852 2.751447 6.168904 3.515835 4.168170 0.000000 8.271462 7.834389 7.975225 4.175285 2.622155 2.137291 3.262016 4.830323 2.606745 1.108946 3.241685 3.073667 2.198173 3.682480 4.512584 5.927492 5.077326 5.706100 4.307932 2.792214 7.385342 2.477691 3.655327 1.772723 0.000000 9.130668 9.284946 9.196199 6.433269 4.505993 2.845336 5.289873 4.605846 2.184169 2.865831 4.233956 1.106720 2.994390 5.261482 4.973113 7.065521 6.611690 6.373611 2.176690 3.960624 8.561311 2.523396 3.091408 3.957415 2.563254 0.000000 8.252768 8.767190 8.692474 6.968640 5.244847 2.794423 5.747011 3.347671 2.184289 3.451575 3.926200 1.109231 3.387895 5.244399 4.133144 6.503095 6.409790 5.521308 2.186694 4.730497 7.938832 3.101502 2.544411 4.495035 3.677490 1.777620 0.000000 7.583102 7.271376 8.092704 5.587969 4.949278 2.753882 4.827192 3.868641 3.909701 2.171200 3.490272 4.021085 1.107483 4.367367 3.987097 5.694065 5.391447 5.102401 5.558762 2.187845 7.036427 4.603359 4.588512 2.489157 3.098875 3.786622 3.693081 0.000000 8.707683 8.597889 9.065998 6.230603 4.958168 2.781258 5.287306 4.327523 3.283471 2.188298 4.044018 2.807370 1.105650 5.070367 4.685489 6.709284 6.319707 6.020545 4.247985 2.184766 8.158621 3.909731 4.154676 3.079321 2.569072 2.275130 2.604400 1.775838 0.000000 4.122261 2.933153 2.859459 2.443846 3.814876 4.711671 2.620411 5.330357 5.602863 5.156059 3.472118 7.084173 6.362539 2.171315 3.946430 2.193787 1.092370 3.454435 8.073391 7.149282 2.735675 5.544741 5.523687 4.467964 5.649465 7.417904 7.375883 6.187883 7.136097 0.000000 2.386097 3.737775 3.801922 6.080542 6.087661 4.621525 5.369128 2.700410 5.270138 5.781913 3.473171 6.316724 6.358991 3.895484 2.179287 2.172554 3.439387 1.094455 7.202313 7.700371 2.734319 5.948993 4.650394 5.729372 6.654997 7.075465 6.002786 5.743883 6.683087 4.355480 0.000000 9.649210 10.115137 9.444285 7.255247 5.026688 4.222008 6.047078 5.534759 2.797401 4.772380 5.230236 2.198997 5.392618 6.095516 5.840796 7.726304 7.317612 7.079518 1.105942 6.386246 9.129377 2.584304 3.086756 5.730588 4.276683 2.546444 3.112140 6.103733 4.784160 8.062343 7.723842 0.000000 10.216515 10.833052 10.380104 8.422771 6.307389 4.744748 7.186294 5.559241 3.510201 5.248113 5.887947 2.198571 5.373091 7.012232 6.243933 8.451310 8.232078 7.565950 1.104550 6.386878 9.869803 3.796556 3.770841 6.327194 4.953933 2.513560 2.536888 5.976033 4.485220 9.099900 8.054520 1.785287 0.000000 8.845599 9.667329 8.981773 7.761228 5.724280 4.206098 6.477540 4.554156 2.815745 5.161138 5.006871 2.201264 5.628961 6.106734 5.164127 7.240460 7.162594 6.344406 1.106106 6.897813 8.573566 3.172840 2.559582 6.132866 5.039717 3.105452 2.548771 6.054628 4.951790 8.051907 6.773592 1.786000 1.786578 0.000000 9.114629 8.218724 9.157945 5.272634 4.999822 4.201945 4.953067 6.152891 5.298538 2.817346 4.918969 5.482411 2.201407 5.189361 5.887820 6.995085 6.241674 6.854318 6.923903 1.106211 8.262876 5.517117 6.226444 2.555294 3.139387 4.827296 5.558178 2.552085 3.111040 6.685225 7.681963 7.140077 7.311178 7.664399 0.000000 10.000495 9.406851 10.324981 6.835936 6.175337 4.716982 6.301502 6.326324 5.569303 3.521643 5.703494 5.266661 2.198596 6.339684 6.450744 8.008672 7.460353 7.575220 6.646923 1.104701 9.333805 5.977289 6.499894 3.763456 3.814572 4.518798 5.121113 2.535944 2.529342 8.068639 8.265661 7.035138 6.778391 7.440152 1.785402 0.000000 10.071442 9.414937 10.027831 5.945374 5.000787 4.216708 5.397615 6.452144 4.848758 2.826740 5.324440 4.659512 2.202312 5.791119 6.381643 7.844027 7.057963 7.563578 5.915637 1.106311 9.238250 4.944554 5.908867 3.131055 2.608612 3.752676 4.899535 3.114632 2.554416 7.569984 8.409157 6.041181 6.145491 6.820063 1.785471 1.785838 0.000000 4.880364 6.007362 6.114537 6.887946 6.168255 3.747266 5.864765 1.015906 4.112015 4.970407 3.361084 4.620155 5.146316 4.535034 2.098909 4.077013 4.850588 2.678463 5.489570 6.638343 5.105047 5.101109 3.548430 5.362260 5.824125 5.437993 3.995359 4.571043 5.096279 5.933158 2.500516 6.270348 6.133879 5.079667 6.959726 7.028394 7.317280 0.000000 6.003804 6.646131 6.779510 6.147510 5.066254 2.302625 5.016027 1.021100 2.665670 3.442742 2.561094 3.014706 3.571865 3.968957 2.060272 4.504418 4.775398 3.339642 4.143304 5.108595 5.840049 3.742299 2.484426 4.064454 4.226950 3.720984 2.414794 3.225054 3.412211 5.845175 3.698367 4.918888 4.778701 4.031272 5.571332 5.553981 5.682301 1.764133 0.000000 0.4472290 0.1642453 0.1478961 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= 236 236 237 237 237 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11405 LenP2D= 36116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 235 235 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1118.43218619794 -1118.59034031822 -0.158154120281 -1118.55354150759 0.036798810636 -1117.34847163757 1.205069870020 -1117.34851300895 -0.000041371383 -1116.49568365958 0.852829349367 -1118.14931352995 -1.653629870361 -1112.71845393641 5.430859593535 -1118.73525409062 -6.016800154209 -1118.80483308210 -0.069578991478 -1118.87650083977 -0.071667757677 -1118.97075282546 -0.094251985685 -1118.98122311760 -0.010470292140 -1118.98450309798 -0.003279980383 -1118.98480280900 -0.000299711018 -1118.98483531557 -0.000032506574 -1118.98483717134 -0.000001855762 -1118.98483781943 -0.000000648090 -1118.98483787532 -0.000000055895 -1118.98483788555 -0.000000010226 -1118.98483788714 -0.000000001589 -1118.98483788738 -0.000000000243 -1118.98483788736 0.000000000019 -1118.98483789 23 1.115485956932e+03 -6.285647645796e+03 2.220560647542e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60306630e+00 -2.17384386e+00 -2.96646029e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 7 7 7 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 -0.004361624 -0.042157847 -0.006308217 -0.014013412 0.016370375 0.039676658 -0.015701985 0.026159980 -0.034682398 -0.039311583 0.036686905 0.005265596 0.046119810 0.019072577 0.002547684 0.004659729 -0.023977864 0.008670047 0.003924252 -0.002842565 -0.000671032 -0.022585987 0.015454675 -0.001136265 0.004528798 0.001225861 -0.006402479 -0.005110314 -0.001529759 -0.006531567 0.024607267 0.016217528 0.002605957 0.010869305 -0.000819739 -0.007438240 -0.001063172 -0.006450218 0.015405520 -0.022982073 -0.025994114 -0.003196264 0.019872819 -0.042041946 -0.006431644 0.007476972 -0.006696892 0.000484128 -0.020702706 0.013195949 0.001927852 -0.015197477 -0.007172453 -0.000738977 0.001718656 0.000556918 -0.003503187 0.004759431 0.000534837 0.002516821 0.022017808 0.000788074 0.000244706 0.004948761 0.009996436 -0.000395542 -0.005696996 -0.000274316 -0.002914010 -0.003892955 0.003840535 0.005577395 0.004595667 0.005164394 -0.003531879 0.002233464 -0.000417697 0.008150921 -0.006016546 -0.008246506 0.000750460 -0.007769859 -0.002630004 -0.003249925 0.003927000 -0.001935101 -0.007918774 0.001971015 0.006845702 0.000836401 -0.002892558 -0.004225828 -0.000653296 0.003776891 0.006351820 -0.000895293 0.005434624 -0.003899377 -0.002812402 -0.003100721 0.001065594 -0.007015488 -0.002730995 0.003258085 0.006013819 0.001963362 -0.005874322 0.003577744 0.007410747 0.003381004 0.002049574 -0.001786510 -0.003602321 -0.000810974 0.008101096 0.004621620 0.000936570 0.046119810 0.013211878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1119.02605883492 -1119.02610155041 -0.000042715489 -1119.02609824934 0.000003301069 -1119.02610183124 -0.000003581899 -1119.02610186539 -0.000000034148 -1119.02610189708 -0.000000031696 -1119.02610189766 -0.000000000576 -1119.02610189769 -0.000000000037 -1119.02610189770 -0.000000000008 -1119.02610190 9 1.113877813401e+03 -6.199386667870e+03 2.178518895303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V -24.309880 -24.301453 -24.301059 -18.805278 -18.805168 -14.216233 -14.031785 -14.029183 -10.155206 -9.983651 -9.981764 -9.977640 -9.956763 -9.940447 -9.939045 -9.938190 -9.935993 -9.910865 -9.903173 -9.897767 -9.892603 -1.188841 -1.115346 -1.114126 -1.107273 -0.957622 -0.891906 -0.853338 -0.814528 -0.758305 -0.724586 -0.720920 -0.700385 -0.656486 -0.651752 -0.636709 -0.599449 -0.575866 -0.566539 -0.543661 -0.535051 -0.525102 -0.519005 -0.514969 -0.500838 -0.483429 -0.475285 -0.464523 -0.455938 -0.449487 -0.441346 -0.433968 -0.421776 -0.409982 -0.396589 -0.391520 -0.389284 -0.386414 -0.377066 -0.370125 -0.369137 -0.361388 -0.358832 -0.357318 -0.345732 -0.343700 -0.342766 -0.333831 -0.324358 -0.317579 -0.311022 -0.307970 -0.300703 -0.294144 -0.272472 -0.270686 -0.261438 -0.240053 -0.214548 -0.190596 -0.141069 -0.078368 -0.050071 0.025358 0.030270 0.040075 0.041450 0.055279 0.063427 0.068572 0.077667 0.083465 0.097256 0.102311 0.110429 0.115191 0.118263 0.124704 0.135227 0.136265 0.142604 0.154112 0.155102 0.161486 0.166831 0.168494 0.170682 0.175376 0.179309 0.183067 0.191315 0.196728 0.201857 0.209040 0.213129 0.222696 0.224246 0.231677 0.238386 0.246433 0.253600 0.256197 0.260106 0.266613 0.272830 0.277771 0.284721 0.288906 0.299532 0.304511 0.312491 0.324373 0.325888 0.336436 0.341263 0.347121 0.356184 0.360590 0.371380 0.376717 0.379715 0.387741 0.393237 0.400758 0.405001 0.416812 0.424976 0.434180 0.446344 0.454882 0.470126 0.473565 0.484502 0.499060 0.514700 0.517169 0.543059 0.554546 0.564552 0.582063 0.592882 0.599711 0.619320 0.633320 0.637596 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2.817483 1.745877 1.900921 1.669374 1.883027 1.410724 1.597522 1.662800 1.937835 2.058665 1.453061 1.940253 1.680824 1.918659 1.387156 1.468146 1.960856 2.159958 2.711610 2.127438 1.474842 1.703814 1.831349 1.964506 1.895814 1.216150 1.063284 1.773096 1.094700 1.806945 2.974016 1.742691 2.414220 1.445374 1.409462 1.335210 1.939602 2.857939 2.305190 2.695961 3.465749 1.243460 1.317311 1.313746 1.233031 1.293512 1.268985 1.204810 1.113367 2.406574 1.575410 2.354577 2.507974 1.635772 1.715654 2.540392 1.902745 1.785423 2.954271 2.355452 2.478516 3.120473 2.760942 1.426881 1.576516 1.263054 1.152987 1.864372 1.719724 1.381146 1.541462 1.247839 1.547858 1.610508 1.282058 1.450168 1.166454 1.649069 1.224977 1.487504 1.728601 1.425490 1.568393 1.467748 1.479957 1.602217 1.517443 1.454177 1.374464 1.868892 1.723193 1.910513 2.106258 1.497907 1.585843 1.333743 1.614729 1.289699 1.417863 1.405711 1.579261 1.676063 1.732892 1.538820 1.696400 1.506149 1.557449 1.925089 1.764824 1.424541 1.754815 1.736048 2.112918 2.189917 2.317244 2.056245 2.333669 1.958756 1.984874 2.025931 2.123157 1.805434 2.474902 2.233296 2.417379 2.089592 2.331416 2.046833 2.160564 2.240643 2.206977 2.353403 2.285572 2.496235 2.351896 2.132608 3.214969 2.177660 2.161149 2.193893 2.147560 2.439240 2.515122 2.355894 2.477775 2.696095 2.940960 3.034870 2.639446 2.467694 2.560246 2.785180 2.799290 3.042388 2.918386 3.040309 2.997989 2.836243 2.744191 2.902822 3.048979 3.274345 3.042332 2.951388 3.005887 2.969391 2.973300 2.950052 3.049858 2.670350 2.619646 2.878995 2.774387 2.755958 2.799030 3.199316 2.857985 3.015689 3.098537 2.747324 2.839561 2.922991 2.857084 2.902262 2.757175 2.747234 2.851005 2.753005 3.112341 3.105686 3.041718 3.426735 3.588467 2.956176 4.310159 4.867278 5.321668 6.290029 6.364709 6.463754 57.405418 57.396264 57.410822 57.413378 57.407829 57.410206 57.396280 57.398246 57.376216 57.378277 57.399154 57.398404 57.385405 80.066973 80.071220 80.068858 105.850379 105.839531 135.442974 135.437013 135.431790 1.113877813401D+03 PT6934.800S 2017-09-11T20:33:57.000+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 37 38 39 F F F O O N N N 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 -0.151761 -0.143025 -0.142428 -0.190782 -0.172130 -0.198681 0.021478 -0.701765 -0.387426 -0.377677 0.194170 -0.360355 -0.374996 0.304132 0.454089 0.382318 -0.555623 -0.658661 -0.705270 -0.703996 0.237268 0.227627 0.210455 0.218704 0.216173 0.214971 0.190378 0.228635 0.207317 0.309706 0.267574 0.216917 0.220732 0.211625 0.214696 0.220550 0.210204 0.308348 0.336511 0.00000 -14.21623 -14.03178 -14.02918 -10.15521 -9.98365 -9.98176 -9.97764 -9.95676 -9.94045 -9.93905 -9.93819 -9.93599 -9.91087 -9.90317 -9.89777 -9.89260 -1.18884 -1.11535 -1.11413 -1.10727 -0.95762 -0.89191 -0.85334 -0.81453 -0.75830 -0.72459 -0.72092 -0.70038 -0.65649 -0.65175 -0.63671 -0.59945 -0.57587 -0.56654 -0.54366 -0.53505 -0.52510 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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0.16588 0.11281 1.17431 0.81421 0.72576 0.61576 0.90222 0.87506 0.87465 0.15154 0.14243 0.09757 1.17434 0.81378 0.75896 0.39164 0.92006 0.79600 0.86653 -0.17814 -0.04913 0.18470 1.17439 0.81390 0.76392 0.34845 0.92019 0.84194 0.80773 -0.14949 -0.04025 0.13307 1.17425 0.81405 0.75340 0.39728 0.86214 0.92201 0.85699 -0.14882 -0.15559 0.14175 1.17429 0.81396 0.74553 0.60838 0.90739 0.92006 0.80989 0.16922 0.17228 0.20273 1.17428 0.81402 0.74151 0.60528 0.90757 0.91090 0.82104 0.15707 0.23228 0.24506 1.17424 0.81436 0.72270 0.69751 0.91214 0.92051 0.87152 0.21031 0.21790 0.14788 1.17425 0.81439 0.72389 0.68674 0.90965 0.91645 0.87796 0.20831 0.21602 0.15542 1.17489 0.81367 0.81303 0.37364 0.91075 0.68269 0.68873 0.11260 0.10077 0.08543 0.51018 0.24146 0.51464 0.25544 0.51723 0.26956 0.51228 0.26554 0.51536 0.27065 0.51432 0.29835 0.51318 0.28216 0.51682 0.26605 0.50407 0.19373 0.51022 0.22630 0.50960 0.27267 0.51049 0.26556 0.51034 0.27898 0.51003 0.27480 0.51045 0.26738 0.51004 0.27722 0.49434 0.19450 0.48382 0.17666 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O N N N 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 -0.167958 -0.163204 -0.163755 -0.190461 -0.199262 -0.215243 -0.005639 -0.676935 -0.385328 -0.348687 0.164217 -0.358665 -0.373499 0.321266 0.386140 0.382520 -0.523736 -0.608996 -0.689082 -0.683074 0.243813 0.248364 0.229920 0.213213 0.222176 0.213987 0.187328 0.204661 0.217132 0.302193 0.263479 0.217731 0.223952 0.210679 0.215169 0.222171 0.212740 0.311154 0.339517 0.00000 2.03890159e+00 -2.11903601e+00 -7.51514931e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1824 -5.3861 -1.9102 7.7146 -133.7299 -125.5078 -124.0771 -3.6210 -0.1233 0.5234 -5.9583 2.2638 3.6945 -3.6210 -0.1233 0.5234 60.3117 -37.9189 -11.7001 -30.0098 9.4835 -2.4240 -7.0917 -3.6597 -34.9969 -3.1732 -6632.1312 -1403.4004 -1669.6089 75.0508 -125.7671 96.4167 -181.3862 -70.2298 -201.0219 -1289.7335 -1332.2678 -518.3469 -50.2340 -24.4395 42.7834 0 -1119.0261019 6.679E-9 2.863E-5 -4.4298334,1.6830668,2.7467665,-2.6921267,-0.0916525,0.3891663 C01 [X(C13H18F3N3O2)] 2.0389016 -2.119036 -0.7515149 @ 0.000008351 0.000005194 -0.000006079 -0.000014595 -0.000030701 0.000032448 0.000025673 -0.000031951 0.000054184 -0.000019105 -0.000018393 0.000030582 0.000083403 -0.000021580 0.000003803 -0.000101327 0.000051210 0.000053318 -0.000114855 0.000013669 -0.000029297 0.000019660 -0.000009864 -0.000007717 0.000026769 0.000025962 -0.000030697 0.000071504 -0.000054521 -0.000004823 0.000039657 -0.000035616 -0.000037161 0.000034157 0.000051474 -0.000017018 -0.000033614 0.000021885 -0.000030343 0.000056562 -0.000013376 0.000002772 -0.000052443 0.000052942 0.000049584 0.000017840 0.000042361 -0.000013408 -0.000002506 0.000005377 -0.000002516 0.000017690 -0.000041862 0.000034136 0.000000836 -0.000002777 0.000001981 0.000001608 0.000002977 0.000011189 -0.000027842 0.000034297 -0.000058268 -0.000009374 0.000003067 -0.000004059 0.000021887 -0.000000120 -0.000003833 -0.000016984 -0.000008201 0.000003004 0.000000200 0.000013401 0.000009203 0.000000145 -0.000004745 -0.000017699 -0.000015500 -0.000004482 -0.000026788 0.000011795 -0.000002582 0.000001949 0.000006307 -0.000012934 0.000019941 -0.000004773 0.000009979 -0.000004306 -0.000001991 0.000002544 -0.000004597 -0.000009689 0.000010230 0.000004974 -0.000002959 0.000007346 0.000002679 -0.000001862 0.000004447 -0.000001647 0.000001024 -0.000011112 -0.000005951 0.000008122 -0.000007023 -0.000007530 0.000002822 -0.000003855 0.000004433 -0.000011075 -0.000019625 -0.000010777 -0.000015517 -0.000023043 0.000004332 287.1532095999998 AuxInfo=1/0/N:19,20,12,13,9,10,18,17,16,15,14,11,21,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:39FFFO1O1NNNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s6;s6;s9;s10;s7s11;s8s11;;s14s16;s15s16;s12;s13;s1s2s3s16;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000164925 EM64L-G09RevD.01 11-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C13H18F3N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1532095999998 0 1 AuxInfo=1/0/N:19,20,12,13,9,10,18,17,16,15,14,11,21,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:39FFFO1O1NNNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s6;s6;s9;s10;s7s11;s8s11;;s14s16;s15s16;s12;s13;s1s2s3s16;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3112.inp" -scrdir="/scratch/" chk=000164925-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 000164925 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 19 19 19 16 16 14 14 14 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 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1 1 0 0 2 2 2 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 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| 0.000246 0.000054 0.078689 0.027215 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.332874e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1787.9638307326 246 576 246 80 80 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1532095999998 AuxInfo=1/0/N:19,20,12,13,9,10,18,17,16,15,14,11,21,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:39FFFO1O1NNNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s6;s6;s9;s10;s7s11;s8s11;;s14s16;s15s16;s12;s13;s1s2s3s16;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268773 0.000000 2.269672 2.260336 0.000000 6.437646 5.193422 5.253487 0.000000 7.115638 6.531164 6.185020 2.276758 0.000000 6.456675 6.443678 6.495013 4.233772 2.892091 0.000000 6.140698 5.326262 5.198302 1.291740 1.294007 3.050854 0.000000 5.034611 5.857873 5.928077 6.028021 5.191532 2.736119 4.953060 0.000000 7.186147 7.469301 7.122939 5.092388 3.220439 1.498372 3.816340 3.177973 0.000000 7.450841 7.043020 7.376916 4.054408 2.895252 1.488504 3.118835 4.001225 2.542642 0.000000 5.090627 5.069075 5.083178 3.638426 2.904525 1.426993 2.531801 2.425801 2.464064 2.516111 0.000000 8.427577 8.811459 8.573922 6.437659 4.501953 2.561059 5.202526 3.832399 1.541899 3.146125 3.787002 0.000000 8.196649 7.843621 8.461819 5.388789 4.434302 2.529127 4.576161 4.323438 3.469368 1.548321 3.593847 3.464938 0.000000 4.849027 4.338819 4.305892 2.379073 2.389775 2.545651 1.482713 3.702840 3.502244 3.135564 1.424017 4.941560 4.413887 0.000000 4.186227 4.703631 4.739768 4.810052 4.287351 2.444611 3.820121 1.384881 3.198054 3.680886 1.445262 4.307438 4.385751 2.443807 0.000000 2.431964 2.433724 2.433026 4.176983 4.718616 4.281148 3.738400 3.729543 5.130702 5.177909 2.858741 6.494504 6.122014 2.418140 2.453955 0.000000 3.724930 3.018389 2.985823 2.775206 3.555364 3.832927 2.446981 4.238441 4.748070 4.471549 2.496283 6.202493 5.623146 1.412231 2.854330 1.407379 0.000000 2.769151 3.513926 3.544098 5.013561 5.015412 3.752196 4.275349 2.448460 4.502722 4.870536 2.482024 5.691198 5.611055 2.801163 1.417518 1.410569 2.453620 0.000000 9.282401 9.870771 9.336874 7.466693 5.349824 3.906467 6.211760 4.832050 2.542983 4.578311 4.955552 1.544220 4.974992 6.025361 5.364549 7.471507 7.222871 6.655322 0.000000 9.364541 8.716720 9.504079 5.797162 5.091341 3.889552 5.250856 5.833268 4.783821 2.555970 4.870550 4.696562 1.544501 5.403659 5.785823 7.244276 6.579249 6.913526 6.106115 0.000000 1.414171 1.422315 1.421804 5.106535 6.001573 5.781296 4.941460 4.973968 6.599657 6.636408 4.359513 7.963061 7.539106 3.789243 3.829995 1.500899 2.500599 2.526350 8.883489 8.600858 0.000000 7.637452 7.757690 7.242259 4.717638 2.578134 2.131471 3.479164 4.155107 1.111431 2.806819 2.930163 2.182131 3.991373 3.569615 3.918857 5.465964 4.850259 5.086862 2.788402 5.080136 6.902413 0.000000 6.589477 7.170852 6.610137 5.462482 3.742256 2.113457 4.175743 2.727283 1.106696 3.454477 2.513446 2.171767 4.349624 3.585909 2.817385 4.751365 4.608829 4.001154 2.745010 5.755488 6.144206 1.783417 0.000000 7.111030 6.393434 6.906465 3.239352 2.708438 2.130540 2.556841 4.421782 3.386773 1.105431 2.565815 4.208280 2.156104 2.713329 3.804362 4.795618 3.930154 4.756025 5.607852 2.751447 6.168905 3.515836 4.168170 0.000000 8.271462 7.834389 7.975225 4.175284 2.622154 2.137291 3.262016 4.830323 2.606746 1.108946 3.241685 3.073668 2.198173 3.682480 4.512584 5.927492 5.077326 5.706101 4.307933 2.792214 7.385343 2.477691 3.655328 1.772723 0.000000 9.130669 9.284946 9.196200 6.433269 4.505993 2.845336 5.289874 4.605846 2.184169 2.865831 4.233957 1.106720 2.994390 5.261482 4.973114 7.065521 6.611690 6.373612 2.176690 3.960624 8.561312 2.523395 3.091409 3.957415 2.563255 0.000000 8.252768 8.767191 8.692474 6.968640 5.244848 2.794423 5.747011 3.347671 2.184289 3.451575 3.926200 1.109232 3.387895 5.244400 4.133145 6.503095 6.409791 5.521308 2.186695 4.730497 7.938832 3.101502 2.544412 4.495035 3.677490 1.777620 0.000000 7.583102 7.271376 8.092704 5.587968 4.949278 2.753881 4.827192 3.868641 3.909702 2.171200 3.490272 4.021086 1.107484 4.367367 3.987097 5.694065 5.391447 5.102401 5.558763 2.187846 7.036428 4.603359 4.588512 2.489157 3.098875 3.786623 3.693081 0.000000 8.707684 8.597889 9.065999 6.230603 4.958169 2.781258 5.287306 4.327523 3.283471 2.188298 4.044019 2.807371 1.105650 5.070367 4.685490 6.709284 6.319708 6.020545 4.247985 2.184766 8.158622 3.909732 4.154677 3.079321 2.569073 2.275131 2.604400 1.775838 0.000000 4.122260 2.933153 2.859460 2.443846 3.814876 4.711671 2.620411 5.330357 5.602863 5.156060 3.472118 7.084173 6.362539 2.171314 3.946429 2.193787 1.092370 3.454435 8.073391 7.149282 2.735675 5.544741 5.523687 4.467964 5.649465 7.417904 7.375883 6.187883 7.136098 0.000000 2.386097 3.737775 3.801922 6.080541 6.087661 4.621525 5.369128 2.700410 5.270139 5.781913 3.473171 6.316724 6.358991 3.895485 2.179286 2.172554 3.439387 1.094455 7.202314 7.700372 2.734319 5.948993 4.650393 5.729372 6.654997 7.075465 6.002786 5.743883 6.683087 4.355480 0.000000 9.649210 10.115137 9.444286 7.255247 5.026688 4.222008 6.047078 5.534759 2.797401 4.772380 5.230237 2.198996 5.392618 6.095517 5.840796 7.726304 7.317612 7.079518 1.105942 6.386246 9.129377 2.584304 3.086756 5.730588 4.276684 2.546445 3.112140 6.103734 4.784161 8.062343 7.723842 0.000000 10.216515 10.833051 10.380104 8.422770 6.307389 4.744747 7.186294 5.559240 3.510201 5.248113 5.887947 2.198571 5.373091 7.012232 6.243933 8.451310 8.232078 7.565950 1.104550 6.386878 9.869803 3.796556 3.770842 6.327195 4.953933 2.513560 2.536888 5.976033 4.485221 9.099900 8.054520 1.785287 0.000000 8.845600 9.667329 8.981774 7.761227 5.724280 4.206098 6.477540 4.554156 2.815745 5.161138 5.006871 2.201264 5.628961 6.106735 5.164128 7.240460 7.162594 6.344406 1.106106 6.897813 8.573567 3.172840 2.559583 6.132867 5.039717 3.105452 2.548771 6.054628 4.951791 8.051908 6.773592 1.786000 1.786577 0.000000 9.114629 8.218724 9.157946 5.272634 4.999822 4.201944 4.953067 6.152890 5.298538 2.817346 4.918968 5.482412 2.201408 5.189361 5.887820 6.995084 6.241674 6.854318 6.923904 1.106211 8.262876 5.517117 6.226445 2.555294 3.139387 4.827296 5.558178 2.552084 3.111040 6.685225 7.681963 7.140078 7.311178 7.664399 0.000000 10.000495 9.406851 10.324982 6.835936 6.175337 4.716981 6.301502 6.326323 5.569303 3.521643 5.703494 5.266661 2.198595 6.339684 6.450743 8.008671 7.460352 7.575220 6.646922 1.104702 9.333805 5.977288 6.499894 3.763456 3.814571 4.518798 5.121113 2.535944 2.529341 8.068639 8.265660 7.035138 6.778391 7.440151 1.785402 0.000000 10.071442 9.414937 10.027832 5.945374 5.000787 4.216708 5.397616 6.452144 4.848758 2.826740 5.324440 4.659512 2.202311 5.791119 6.381643 7.844027 7.057963 7.563578 5.915637 1.106311 9.238250 4.944554 5.908867 3.131055 2.608612 3.752677 4.899534 3.114632 2.554416 7.569985 8.409157 6.041182 6.145491 6.820063 1.785472 1.785838 0.000000 4.880364 6.007362 6.114538 6.887946 6.168255 3.747266 5.864765 1.015906 4.112015 4.970407 3.361083 4.620155 5.146316 4.535035 2.098909 4.077013 4.850588 2.678463 5.489569 6.638343 5.105048 5.101109 3.548430 5.362260 5.824124 5.437993 3.995358 4.571043 5.096279 5.933158 2.500516 6.270347 6.133878 5.079666 6.959725 7.028393 7.317279 0.000000 6.003804 6.646131 6.779511 6.147510 5.066254 2.302625 5.016027 1.021099 2.665671 3.442742 2.561094 3.014707 3.571865 3.968958 2.060272 4.504418 4.775398 3.339642 4.143304 5.108596 5.840049 3.742299 2.484427 4.064455 4.226951 3.720985 2.414795 3.225054 3.412211 5.845176 3.698366 4.918889 4.778701 4.031272 5.571332 5.553980 5.682302 1.764132 0.000000 C13H18F3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 287.1532095999998 AuxInfo=1/0/N:19,20,12,13,9,10,18,17,16,15,14,11,21,1,2,3,8,6,7,4,5/E:(1,2)(3,4)(5,6)(14,15,16)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,20.1,21.1/rA:39FFFO1O1NNNCCC3CCC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;s4s5;;s6;s6;s6;s9;s10;s7s11;s8s11;;s14s16;s15s16;s12;s13;s1s2s3s16;s9;s9;s10;s10;s12;s12;s13;s13;s17;s18;s19;s19;s19;s20;s20;s20;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472291 0.1642452 0.1478961 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= 13203 NPrTT= 67656 LenC2= 11405 LenP2D= 36116. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 3.56D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 234 235 235 236 236 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1118.46916626041 -1118.61274988231 -0.143583621904 -1117.87997620145 0.732773680857 -1118.74520278288 -0.865226581427 -1118.49752568712 0.247677095755 -1118.89134442017 -0.393818733042 -1118.93859607746 -0.047251657294 -1118.94802065773 -0.009424580273 -1119.01934285337 -0.071322195636 -1119.02526423932 -0.005921385948 -1119.02589063489 -0.000626395576 -1119.02592706160 -0.000036426710 -1119.02594841025 -0.000021348645 -1119.02604894530 -0.000100535049 -1119.02604892682 0.000000018474 -1119.02604932680 -0.000000399978 -1119.02604920584 0.000000120963 -1119.02604950994 -0.000000304102 -1119.02604952767 -0.000000017732 -1119.02604952873 -0.000000001055 -1119.02604952879 -0.000000000067 -1119.02604952884 -0.000000000048 -1119.02604953 22 1.113877960718e+03 -6.199386672610e+03 2.178518831630e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063822. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 7.46D+02 1.61D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 5.75D+02 7.84D+00. 117 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 9.60D-01 1.59D-01. 117 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 6.54D-04 1.97D-03. 76 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 1.02D-07 2.87D-05. 11 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 1.38D-11 4.18D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.38D-15 8.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.613 -7.937 184.924 -1.919 -17.167 132.574 469.901 -48.260 392.339 -22.654 -61.751 234.847 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3647.400S 2017-09-11T20:49:27.000+02:00 -24.30988 -24.30145 -24.30106 -18.80527 -18.80516 -14.21623 -14.03179 -14.02919 -10.15520 -9.98366 -9.98178 -9.97766 -9.95676 -9.94045 -9.93905 -9.93819 -9.93599 -9.91086 -9.90317 -9.89776 -9.89260 -1.18884 -1.11535 -1.11412 -1.10728 -0.95762 -0.89191 -0.85334 -0.81453 -0.75831 -0.72458 -0.72092 -0.70038 -0.65649 -0.65175 -0.63671 -0.59945 -0.57587 -0.56654 -0.54366 -0.53505 -0.52510 -0.51901 -0.51497 -0.50084 -0.48343 -0.47528 -0.46452 -0.45594 -0.44949 -0.44134 -0.43397 -0.42178 -0.40998 -0.39659 -0.39152 -0.38928 -0.38641 -0.37707 -0.37012 -0.36914 -0.36139 -0.35883 -0.35732 -0.34573 -0.34370 -0.34277 -0.33383 -0.32436 -0.31758 -0.31102 -0.30797 -0.30070 -0.29414 -0.27247 -0.27069 -0.26143 -0.24005 -0.21455 -0.19060 -0.14107 -0.07837 -0.05008 0.02536 0.03026 0.04007 0.04145 0.05528 0.06343 0.06856 0.07767 0.08346 0.09726 0.10231 0.11043 0.11518 0.11826 0.12470 0.13522 0.13626 0.14260 0.15411 0.15510 0.16147 0.16683 0.16849 0.17068 0.17538 0.17931 0.18306 0.19131 0.19673 0.20185 0.20903 0.21313 0.22269 0.22423 0.23166 0.23839 0.24643 0.25357 0.25619 0.26010 0.26660 0.27283 0.27776 0.28470 0.28890 0.29954 0.30451 0.31245 0.32437 0.32588 0.33643 0.34125 0.34711 0.35618 0.36057 0.37137 0.37670 0.37971 0.38772 0.39324 0.40077 0.40499 0.41680 0.42495 0.43416 0.44634 0.45485 0.47012 0.47355 0.48449 0.49902 0.51469 0.51717 0.54304 0.55453 0.56454 0.58204 0.59288 0.59970 0.61929 0.63331 0.63758 0.65196 0.67490 0.68208 0.69065 0.73378 0.75038 0.76280 0.77296 0.79076 0.80490 0.80976 0.82929 0.84395 0.85633 0.86882 0.87192 0.89305 0.89801 0.91195 0.93326 0.95040 0.95969 0.96471 0.97868 0.99320 1.00387 1.02296 1.02964 1.04141 1.04190 1.04744 1.06280 1.07775 1.08022 1.08488 1.08775 1.09557 1.10051 1.12179 1.14732 1.15862 1.16362 1.17751 1.19010 1.20143 1.22763 1.27384 1.28001 1.30695 1.32945 1.37147 1.39776 1.44634 1.46029 1.57062 1.61383 1.71989 1.77093 1.86264 2.19610 22.23894 22.40335 22.50317 22.51880 22.55232 22.58165 22.60407 22.61754 22.64844 22.66317 22.66852 22.69286 22.76172 31.33409 31.48407 31.57124 41.45907 41.53798 52.89807 52.93529 53.06309 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O N N N 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 -0.167979 -0.163205 -0.163760 -0.190445 -0.199265 -0.214944 -0.005609 -0.676831 -0.385462 -0.348587 0.163969 -0.358535 -0.373585 0.321064 0.385989 0.382693 -0.523661 -0.609051 -0.689139 -0.683108 0.243856 0.248391 0.229953 0.213202 0.222149 0.213963 0.187313 0.204690 0.217151 0.302181 0.263490 0.217723 0.223951 0.210670 0.215177 0.222179 0.212750 0.311152 0.339511 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 18 19 20 21 F F F O O N N N C C C C C C C C C C C C C -0.167979 -0.163205 -0.163760 -0.190445 -0.199265 -0.214944 -0.005609 -0.026168 0.092883 0.086763 0.163969 0.042741 0.048256 0.321064 0.385989 0.382693 -0.221480 -0.345561 -0.036794 -0.033003 0.243856 0.00000 2.08062982e+00 -1.95020580e+00 1.03871830e+00 2.42613074e+02 -7.93688163e+00 1.84924319e+02 -1.91937601e+00 -1.71667096e+01 1.32574466e+02 -20.8783 -7.9388 -0.0010 -0.0009 -0.0007 4.5529 5.7762 28.4928 42.9964 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -20.7858 28.4297 42.9317 52.4678 59.9122 63.1201 90.5234 102.2306 109.6788 115.4016 128.3670 165.8417 199.8015 211.4134 215.4020 226.5679 230.0233 239.2553 258.2857 286.4751 301.0306 303.3522 332.1778 368.0303 387.8423 393.3815 430.3243 435.6918 464.1444 489.7532 506.2089 525.2040 545.4020 596.0490 614.8608 625.3708 644.2781 690.8883 704.2696 730.5181 743.7875 752.2077 760.4030 833.7910 857.4189 868.4731 877.0340 884.1791 888.6135 900.3511 950.1398 968.9220 987.0756 1021.6583 1039.9143 1044.3449 1051.9663 1091.1925 1094.3080 1102.8160 1117.8623 1135.4748 1164.7489 1194.0431 1205.5618 1231.7895 1242.1370 1258.0211 1275.0648 1283.9321 1300.9385 1308.1855 1329.3709 1350.8369 1359.5636 1368.4090 1377.1507 1392.2271 1394.8137 1404.1639 1451.4960 1454.3107 1468.8091 1475.3362 1477.1242 1478.4723 1479.1483 1487.1306 1490.6704 1502.2342 1568.5870 1591.1909 1625.8283 2947.3982 2971.2490 2971.5199 2977.9777 2978.5859 2992.8914 3017.9246 3032.2217 3041.9996 3055.1664 3074.9551 3077.2721 3080.2575 3081.5043 3158.3201 3185.9265 3506.5028 3676.3386 15.6402 4.6162 4.1385 6.2412 2.8575 2.4536 2.8464 2.9065 7.2752 2.1808 6.7928 3.7484 5.1087 2.0769 2.9194 1.7078 1.2762 3.5208 3.6160 5.4710 3.7781 4.2091 9.0778 5.8920 3.9816 5.0118 1.5957 2.6822 7.7037 7.7861 4.8052 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