Gaussian 09 GINC-KIMIK2028 CBGUSER 000185195 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.19870959999986 0 1 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5058.inp" -scrdir="/scratch/" chk=000185195.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000185195 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 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 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 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 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 R40 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 14 16 18 18 18 17 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 17 40 41 18 1.8227 1.8176 1.3402 1.3402 1.3349 1.1947 1.5347 1.5346 1.1072 1.1072 1.5347 1.1072 1.1072 1.5345 1.1075 1.1075 1.5345 1.1071 1.1071 1.5369 1.1073 1.1073 1.5353 1.107 1.107 1.5248 1.1104 1.1104 1.5271 1.1076 1.1076 1.105 1.105 1.0959 1.0957 1.0959 1.4894 1.1108 1.1107 1.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 1 1 1 12 12 35 13 13 13 37 37 38 1 1 1 17 17 40 5 5 16 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 18 18 3 4 17 4 17 17 101.4512 111.3787 109.8212 109.8211 109.9292 109.929 105.8113 111.4328 109.9088 109.9088 109.838 109.8375 105.7592 111.3753 109.8324 109.8322 109.9524 109.9524 105.743 111.4166 109.8858 109.8852 109.8511 109.8511 105.7979 111.1859 109.8055 109.8055 109.9895 109.9898 105.9303 111.4924 109.9752 109.9752 109.7702 109.77 105.6952 110.7818 109.4958 109.4961 110.5859 110.5869 105.7676 111.7065 109.8654 109.8653 109.6993 109.6993 105.8361 105.7607 110.4776 110.4799 111.3657 111.367 107.4311 111.6216 111.19 111.6214 107.4087 107.3594 107.4087 104.4536 111.1721 111.1975 112.0185 112.0669 106.0603 127.0234 118.8463 114.1303 104.6219 104.8766 114.0608 104.8825 114.0421 113.3575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 16 16 16 14 14 14 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 40 40 41 41 5 5 5 16 16 16 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 12 35 36 17 40 41 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 5 18 5 18 5 18 2 3 4 2 3 4 -179.9356 59.4351 -59.3034 -179.6187 59.3828 -58.5486 179.9999 -58.0002 58.0006 57.981 179.9809 -64.0182 -57.9816 64.0183 -179.9808 -179.9983 -57.9447 57.9481 -58.042 64.0116 179.9045 58.0456 -179.9008 -64.008 179.9898 58.0 -58.0208 57.949 -64.0407 179.9384 -57.9697 -179.9595 64.0197 -179.9978 -58.0423 58.0463 58.018 179.9736 -63.9379 -58.0138 63.9417 -179.9697 179.9984 57.9984 -58.002 -57.9917 -179.9917 64.0079 57.9892 -64.0107 179.9889 -179.9993 57.7714 -57.7685 58.1522 -64.0772 -179.617 -58.1505 179.6202 64.0803 -179.9996 -58.0214 58.0223 -57.8813 64.0968 -179.8595 57.8823 179.8605 -64.0958 179.9944 -59.9563 59.9417 -58.4148 61.6344 -178.4676 58.4027 178.4519 -61.6501 60.0758 179.9983 -60.0792 -61.9979 57.9247 177.8471 -177.8506 -57.928 61.9944 -0.3856 179.6239 120.0491 -59.9415 -120.8768 59.1327 -120.2263 119.6472 -0.2863 59.765 -60.3614 179.705 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 246 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 8693 LenP2D= 26830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.32D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00232 0.00236 0.00277 0.00300 0.00307 0.00307 0.00308 0.00309 0.00310 0.00408 0.00437 0.00906 0.02597 0.03409 0.03412 0.03417 0.03418 0.03436 0.03462 0.03478 0.03601 0.04729 0.04769 0.04771 0.04772 0.04777 0.04782 0.04808 0.04831 0.04862 0.05085 0.05483 0.05557 0.06046 0.07343 0.08102 0.08322 0.08391 0.08402 0.08422 0.08422 0.08427 0.08440 0.09084 0.10332 0.11052 0.11459 0.12112 0.12201 0.12253 0.12255 0.12275 0.12275 0.12278 0.12287 0.13593 0.14247 0.15378 0.16000 0.16000 0.16101 0.19832 0.21903 0.21905 0.21907 0.21908 0.21909 0.21910 0.21927 0.22304 0.22686 0.24595 0.24779 0.25032 0.25040 0.25256 0.25998 0.26566 0.28715 0.28951 0.28994 0.28996 0.28999 0.29010 0.29421 0.29591 0.30900 0.32325 0.32554 0.32562 0.32564 0.32738 0.32855 0.32860 0.32870 0.32875 0.32891 0.32897 0.32899 0.32901 0.32904 0.32908 0.32911 0.32920 0.32924 0.33088 0.33132 0.33250 0.34135 0.34178 0.34383 0.35284 0.43169 0.52185 0.57181 1.06633 RFO step: Lambda=-5.76643835D-07. 1 2 3 0.00231678 0.00000286 0.00000000 0.00000121 0.00000071 0.00000071 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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 3.59580 3.55041 2.68245 2.68232 2.62813 2.35014 2.92032 2.91998 2.09805 2.09806 2.92029 2.09792 2.09793 2.92110 2.09731 2.09729 2.92033 2.09824 2.09823 2.92477 2.09741 2.09739 2.92117 2.09814 2.09813 2.90507 2.09376 2.09386 2.91788 2.09630 2.09630 2.08807 2.08808 2.09087 2.08927 2.09087 2.85450 2.09306 2.09301 2.96440 1.68176 1.97705 1.90627 1.90636 1.90778 1.90807 1.85430 1.97693 1.90748 1.90728 1.90724 1.90707 1.85379 1.97403 1.90765 1.90794 1.90742 1.90773 1.85530 1.97871 1.90736 1.90720 1.90638 1.90638 1.85365 1.96757 1.90639 1.90624 1.91147 1.91100 1.85794 1.97740 1.90835 1.90845 1.90597 1.90604 1.85353 1.95325 1.91045 1.90974 1.91206 1.91185 1.86435 1.97236 1.90502 1.90508 1.91184 1.91172 1.85406 1.90898 1.88580 1.88562 1.93722 1.93694 1.90785 1.93702 1.94686 1.93697 1.88121 1.87775 1.88123 1.95354 1.91938 1.91970 1.89956 1.90015 1.86942 2.20948 2.09057 1.98313 1.86032 1.88165 1.93022 1.88180 1.92908 1.97617 -3.14059 1.03190 -1.03036 3.13701 1.02329 -1.03149 3.13950 -1.01281 1.00898 1.00872 3.13960 -1.12180 -1.01247 1.11841 3.14020 -3.14143 -1.01217 1.01188 -1.01150 1.11777 -3.14137 1.01149 3.14076 -1.11838 -3.14155 1.01073 -1.01076 1.01062 -1.12029 3.14141 -1.01091 3.14137 1.11988 3.13806 -1.01596 1.00960 1.00867 3.13784 -1.11979 -1.01514 1.11403 3.13959 3.14053 1.01032 -1.01229 -1.01121 -3.14142 1.11916 1.00928 -1.12093 3.13965 3.14129 1.01808 -1.01945 1.01498 -1.10822 3.13743 -1.01612 -3.13933 1.10632 3.14131 -1.00998 1.00952 -1.01034 1.12155 3.14106 1.00960 3.14149 -1.12219 3.13534 -1.06870 1.05659 -1.02557 1.05358 -3.10431 1.01411 3.09326 -1.06464 1.04357 -3.14157 -1.04352 -1.08450 1.01355 3.11160 -3.11155 -1.01351 1.08454 -0.00403 3.13466 2.12111 -1.02339 -2.12998 1.00871 -2.12368 2.10354 -0.00975 1.02059 -1.03537 3.13452 -0.00008 0.00005 0.00003 0.00003 -0.00004 0.00021 0.00003 0.00004 0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00006 0.00000 0.00001 0.00003 0.00001 0.00001 0.00010 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 0.00003 0.00003 0.00023 0.00002 0.00001 0.00021 0.00011 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00005 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00005 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00004 -0.00002 -0.00005 -0.00001 0.00005 0.00002 -0.00007 0.00007 0.00009 -0.00008 0.00009 -0.00008 -0.00007 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00010 -0.00003 -0.00004 -0.00006 -0.00003 -0.00005 -0.00006 -0.00026 -0.00014 0.00000 -0.00026 -0.00014 -0.00001 -0.00032 -0.00020 -0.00006 -0.00010 -0.00008 -0.00007 -0.00008 -0.00006 -0.00004 -0.00009 -0.00007 -0.00006 0.00041 0.00048 0.00021 0.00028 0.00019 0.00026 -0.00073 -0.00043 -0.00060 -0.00079 -0.00050 -0.00066 -0.00076 0.00007 -0.00020 -0.00018 0.00007 0.00010 0.00007 0.00010 0.00003 0.00002 0.00007 0.00003 0.00004 0.00005 0.00003 0.00002 0.00008 0.00003 0.00004 0.00014 0.00002 0.00002 0.00008 0.00004 0.00004 0.00041 0.00002 0.00001 0.00005 0.00003 0.00003 0.00004 0.00005 0.00010 0.00008 0.00010 0.00068 0.00006 0.00007 0.00100 0.00063 0.00011 -0.00003 -0.00003 -0.00002 -0.00005 0.00002 0.00014 -0.00008 -0.00001 -0.00006 -0.00002 0.00003 0.00021 -0.00005 -0.00007 -0.00002 -0.00009 0.00002 0.00010 -0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00008 -0.00002 -0.00005 0.00003 -0.00004 -0.00001 0.00012 -0.00002 -0.00007 -0.00001 -0.00004 0.00002 0.00030 -0.00003 0.00006 -0.00015 -0.00020 0.00000 0.00008 -0.00007 -0.00007 0.00001 0.00005 0.00000 -0.00032 0.00069 0.00041 -0.00015 -0.00026 -0.00033 -0.00004 0.00005 -0.00004 0.00003 -0.00002 0.00002 0.00009 0.00013 0.00046 -0.00029 -0.00023 -0.00018 0.00025 0.00011 -0.00036 0.00021 0.00030 -0.00023 0.00028 -0.00017 -0.00034 -0.00209 -0.00214 -0.00234 0.00193 0.00215 0.00201 0.00019 0.00015 0.00013 0.00017 0.00012 0.00011 0.00018 0.00014 0.00012 -0.00016 -0.00009 -0.00014 -0.00014 -0.00006 -0.00011 -0.00016 -0.00009 -0.00013 -0.00019 -0.00019 -0.00017 -0.00014 -0.00014 -0.00012 -0.00013 -0.00013 -0.00011 -0.00001 0.00007 0.00002 -0.00007 0.00001 -0.00004 -0.00003 0.00005 0.00000 0.00014 0.00009 0.00012 0.00013 0.00008 0.00011 0.00013 0.00008 0.00011 -0.00004 -0.00003 -0.00005 -0.00009 -0.00008 -0.00010 -0.00007 -0.00007 -0.00009 -0.00005 -0.00004 -0.00011 -0.00001 0.00000 -0.00007 -0.00001 0.00000 -0.00008 -0.00010 0.00046 -0.00024 -0.00004 0.00052 -0.00018 -0.00024 0.00032 -0.00038 -0.00011 -0.00006 -0.00003 -0.00007 -0.00003 0.00001 -0.00011 -0.00007 -0.00003 -0.00063 0.00148 -0.00061 0.00151 -0.00111 0.00101 0.00017 0.00015 0.00015 -0.00179 -0.00181 -0.00180 3.59504 3.55049 2.68225 2.68214 2.62820 2.35024 2.92040 2.92008 2.09807 2.09807 2.92036 2.09794 2.09796 2.92114 2.09735 2.09731 2.92042 2.09827 2.09827 2.92491 2.09742 2.09741 2.92125 2.09818 2.09817 2.90548 2.09378 2.09387 2.91792 2.09632 2.09633 2.08811 2.08814 2.09097 2.08935 2.09097 2.85518 2.09312 2.09308 2.96540 1.68239 1.97717 1.90624 1.90632 1.90775 1.90802 1.85431 1.97707 1.90741 1.90727 1.90718 1.90705 1.85382 1.97423 1.90760 1.90787 1.90740 1.90764 1.85532 1.97881 1.90731 1.90717 1.90636 1.90636 1.85367 1.96765 1.90637 1.90619 1.91150 1.91096 1.85793 1.97752 1.90833 1.90839 1.90596 1.90599 1.85355 1.95355 1.91042 1.90980 1.91191 1.91165 1.86436 1.97244 1.90494 1.90501 1.91184 1.91177 1.85406 1.90866 1.88649 1.88602 1.93708 1.93668 1.90752 1.93698 1.94690 1.93694 1.88124 1.87772 1.88126 1.95363 1.91951 1.92016 1.89927 1.89992 1.86924 2.20974 2.09068 1.98277 1.86053 1.88195 1.93000 1.88208 1.92891 1.97583 3.14050 1.02976 -1.03270 3.13894 1.02544 -1.02948 3.13969 -1.01265 1.00911 1.00889 3.13973 -1.12169 -1.01229 1.11855 3.14032 3.14159 -1.01226 1.01175 -1.01163 1.11770 -3.14148 1.01133 3.14067 -1.11851 3.14144 1.01054 -1.01093 1.01047 -1.12043 3.14129 -1.01104 3.14124 1.11977 3.13805 -1.01589 1.00962 1.00860 3.13785 -1.11983 -1.01516 1.11408 3.13959 3.14067 1.01041 -1.01217 -1.01108 -3.14134 1.11927 1.00941 -1.12085 3.13976 3.14125 1.01805 -1.01950 1.01490 -1.10830 3.13733 -1.01620 -3.13939 1.10624 3.14126 -1.01002 1.00941 -1.01034 1.12156 3.14099 1.00958 3.14148 -1.12227 3.13524 -1.06824 1.05635 -1.02561 1.05410 -3.10449 1.01387 3.09358 -1.06502 1.04346 3.14155 -1.04355 -1.08457 1.01352 3.11161 -3.11166 -1.01357 1.08451 -0.00467 3.13614 2.12050 -1.02188 -2.13109 1.00971 -2.12352 2.10369 -0.00960 1.01880 -1.03718 3.13272 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000037 0.008368 0.002317 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.550864e-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 R40 1 1 2 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 14 16 18 18 18 17 7 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 35 36 37 38 39 17 40 41 18 1.9028 1.8788 1.4195 1.4194 1.3907 1.2436 1.5454 1.5452 1.1102 1.1102 1.5454 1.1102 1.1102 1.5458 1.1098 1.1098 1.5454 1.1103 1.1103 1.5477 1.1099 1.1099 1.5458 1.1103 1.1103 1.5373 1.108 1.108 1.5441 1.1093 1.1093 1.105 1.105 1.1064 1.1056 1.1064 1.5105 1.1076 1.1076 1.5687 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 14 7 7 7 8 8 19 6 6 6 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 11 11 11 15 15 33 1 1 1 12 12 35 13 13 13 37 37 38 1 1 1 17 17 40 5 5 16 2 2 2 3 3 4 1 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 16 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 12 35 36 35 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 18 18 3 4 17 4 17 17 96.3579 113.2767 109.2212 109.2261 109.3075 109.3246 106.2433 113.2696 109.2908 109.2791 109.2767 109.2671 106.2146 113.1033 109.3003 109.3171 109.2874 109.3049 106.3009 113.3717 109.2834 109.2746 109.2275 109.2275 106.2063 112.7332 109.2284 109.2197 109.519 109.4921 106.452 113.2968 109.3404 109.3464 109.2043 109.2079 106.1994 111.913 109.4609 109.42 109.5529 109.5408 106.8196 113.008 109.1495 109.1529 109.5401 109.5336 106.2298 109.3763 108.0485 108.0379 110.9946 110.9783 109.3117 110.9828 111.5466 110.9804 107.7855 107.587 107.7866 111.9295 109.9722 109.9907 108.8368 108.8705 107.1097 126.594 119.7809 113.6248 106.5884 107.8109 110.5937 107.8194 110.528 113.226 -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 = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 16 16 16 14 14 14 8 8 8 19 19 19 20 20 20 7 7 7 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 1 1 40 40 41 41 5 5 5 16 16 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 14 14 14 16 16 16 7 7 7 7 7 7 7 7 7 8 8 8 8 8 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 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 12 35 36 17 40 41 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 1 35 36 1 35 36 1 35 36 37 38 39 37 38 39 37 38 39 5 18 5 18 5 18 2 3 4 2 3 180.0573 59.1235 -59.0351 179.7375 58.6302 -59.0998 179.8799 -58.0295 57.8101 57.7955 179.8861 -64.2744 -58.0102 64.0804 179.92 180.0091 -57.9929 57.9766 -57.9546 64.0433 -179.9872 57.9542 179.9521 -64.0784 180.0025 57.9107 -57.9123 57.904 -64.1877 179.9893 -57.921 179.9872 64.1642 179.7976 -58.2101 57.8457 57.7924 179.7847 -64.1595 -58.163 63.8293 179.8851 179.9391 57.8869 -57.9998 -57.9381 -179.9902 64.1231 57.8276 -64.2246 179.8887 179.9825 58.3319 -58.4105 58.1543 -63.4963 179.7613 -58.2195 -179.8701 63.3875 179.9839 -57.8677 57.8414 -57.888 64.2603 179.9695 57.8456 179.9939 -64.2969 179.6416 -61.2318 60.5383 -58.7607 60.3658 -177.8641 58.1041 177.2307 -60.9992 59.7921 180.0015 -59.7894 -62.137 58.0723 178.2814 -178.2789 -58.0696 62.1395 -0.2311 179.6027 121.5305 -58.6358 -122.0391 57.7947 -121.6781 120.5237 -0.5588 58.4756 -59.3225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 0 261.19870959999986 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.665775 0.000000 4.662642 2.121094 0.000000 5.047391 2.120565 2.120630 0.000000 2.781877 3.339473 3.335864 2.685151 0.000000 6.564692 10.695344 10.688480 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0.36632 1.13096 0.86126 1.03135 0.88909 1.21319 1.32148 1.41150 0.35267 0.41141 0.49277 1.13252 0.85910 0.98659 0.84199 1.35959 1.10590 0.91951 0.39895 0.16411 0.31265 1.17429 0.81420 0.72390 0.61247 0.86705 0.87940 0.91511 0.05088 0.14101 0.21473 1.17429 0.81420 0.72392 0.61225 0.86663 0.87955 0.91527 0.04984 0.14052 0.21553 1.17429 0.81420 0.72394 0.61393 0.86453 0.88013 0.91724 0.04881 0.13814 0.21298 1.17429 0.81420 0.72429 0.61069 0.86748 0.87936 0.91472 0.04717 0.14111 0.20875 1.17429 0.81420 0.72414 0.61410 0.86273 0.87986 0.91778 0.05271 0.13777 0.20315 1.17430 0.81422 0.72529 0.60536 0.86593 0.87891 0.91490 0.04054 0.13655 0.20423 1.17427 0.81422 0.72169 0.62110 0.84996 0.88484 0.93092 0.03455 0.13431 0.18401 1.17429 0.81427 0.72484 0.59926 0.86122 0.88230 0.91662 0.04688 0.14040 0.19985 1.17428 0.81417 0.71718 0.77664 0.84088 0.88289 0.94712 0.08667 0.13823 0.34457 1.17423 0.81433 0.72645 0.67278 0.89124 0.90593 0.92166 0.16844 0.19968 0.23493 1.17416 0.81420 0.71382 0.80989 0.85046 0.91845 0.95572 0.08475 0.14111 0.30612 1.17452 0.81390 0.79628 0.32070 0.91822 0.88985 0.69838 0.07979 0.03397 0.13403 1.17466 0.81374 0.82930 0.25630 0.89696 0.76293 0.71176 0.10235 0.08303 0.07230 0.51531 0.28646 0.51531 0.28645 0.51521 0.28636 0.51521 0.28636 0.51478 0.28541 0.51478 0.28541 0.51521 0.28989 0.51521 0.28989 0.51480 0.28799 0.51480 0.28800 0.51501 0.29263 0.51501 0.29263 0.51082 0.26634 0.51081 0.26636 0.51508 0.28833 0.51508 0.28833 0.51147 0.22906 0.51148 0.22919 0.51513 0.27155 0.51572 0.26590 0.51513 0.27155 0.49656 0.20250 0.49667 0.20268 -3.8420 -2.8963 0.0025 4.8114 -148.0529 -123.1062 -116.1012 -10.4109 0.1335 0.1262 -18.9661 5.9805 12.9856 -10.4109 0.1335 0.1262 -103.9815 -41.9904 5.2697 11.0060 -53.6783 2.7372 32.6592 -10.0315 2.0474 0.4691 -25218.6907 -552.0019 -254.7975 -244.9131 74.5043 -212.0594 2.1839 60.2962 1.7259 -4067.9536 -3823.7185 -121.8619 1.8197 21.8844 -47.8054 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 0 0 261.19870959999986 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735602 0.000000 4.733093 2.275998 0.000000 5.287493 2.270865 2.270931 0.000000 3.045948 3.413218 3.405020 2.742075 0.000000 6.761736 10.500012 10.516264 11.753777 9.804865 0.000000 7.964530 11.922091 11.935612 13.094804 11.003128 1.545369 0.000000 5.385359 9.433310 9.443154 10.527219 8.427101 1.545185 2.581280 0.000000 9.317523 13.040507 13.059353 14.334077 12.363327 2.581316 1.545353 3.964056 0.000000 4.240342 7.986535 7.999444 9.176129 7.265674 2.579048 3.962887 1.545778 5.160361 0.000000 10.546341 14.444205 14.460588 15.668231 13.582801 3.965154 2.582833 5.164112 1.545375 6.508548 0.000000 2.815133 7.018104 7.023286 7.974886 5.860688 3.959659 5.156918 2.575643 6.504002 1.547721 7.739747 0.000000 11.885531 15.594616 15.615439 16.915384 14.930855 5.163426 3.965830 6.510277 2.582112 7.742466 1.545818 9.070453 0.000000 1.902814 5.552761 5.561163 6.622075 4.792242 5.135336 6.483614 3.940213 7.716643 2.556292 9.049793 1.537297 10.298741 0.000000 13.122378 16.979073 16.997578 18.238482 16.157241 6.505890 5.159568 7.740847 3.961010 9.069530 2.576736 10.316478 1.544074 11.617555 0.000000 1.878798 2.984055 2.990567 3.807622 2.463362 7.946356 9.300071 6.744688 10.526538 5.369303 11.867969 4.227848 13.107868 2.818220 14.435411 0.000000 2.816273 2.458092 2.457064 2.472994 1.243642 9.358565 10.661603 8.085471 11.939047 6.781140 13.241169 5.520333 14.520690 4.228637 15.815846 1.510538 0.000000 4.264177 1.419491 1.419421 1.390748 2.438320 10.486003 11.865079 9.318060 13.060355 7.917961 14.425517 6.803794 15.637558 5.382352 16.987053 2.577153 1.568694 0.000000 6.957684 10.352732 10.565558 11.782816 9.961329 1.110238 2.179560 2.180519 2.808106 2.807660 4.251025 4.248387 5.278676 5.252501 6.683190 7.999898 9.440168 10.488943 0.000000 6.963620 10.547307 10.373770 11.791036 9.971947 1.110244 2.179629 2.180744 2.809868 2.807927 4.252251 4.250786 5.281081 5.254316 6.685017 8.004433 9.447596 10.493654 1.776189 0.000000 8.023420 12.200359 12.044005 13.207547 11.028137 2.180413 1.110171 2.811035 2.180216 4.252390 2.811738 5.276462 4.254488 6.666411 5.277802 9.448284 10.759903 12.015018 3.095419 2.534697 0.000000 8.016287 12.031243 12.208207 13.198528 11.016490 2.180265 1.110176 2.809135 2.180096 4.250967 2.811723 5.272662 4.253785 6.663445 5.277413 9.442848 10.751608 12.009363 2.535768 3.095368 1.775747 0.000000 5.461831 9.570053 9.784950 10.655635 8.444694 2.180136 2.810723 1.109849 4.252008 2.180488 5.282858 2.800628 6.689754 4.229327 7.820330 6.939887 8.203609 9.500639 2.535469 3.096037 3.135773 2.581501 0.000000 5.468988 9.780088 9.577404 10.664478 8.456826 2.180345 2.810855 1.109837 4.253448 2.180706 5.284024 2.803826 6.691936 4.231347 7.822105 6.944884 8.211868 9.505641 3.096019 2.536211 2.583719 3.132875 1.776221 0.000000 9.465235 13.078253 12.944733 14.364564 12.496420 2.810026 2.180430 4.252651 1.110341 5.278484 2.179724 6.685454 2.810179 7.796314 4.249300 10.570378 12.008970 13.066351 3.131072 2.581262 2.536109 3.095857 4.787012 4.447247 0.000000 9.459051 12.920582 13.097622 14.356184 12.485997 2.809896 2.180312 4.251263 1.110336 5.277273 2.179720 6.682326 2.809311 7.793697 4.248895 10.565440 12.001435 13.061084 2.579208 3.133740 3.095854 2.535674 4.443484 4.787055 1.775915 0.000000 4.553473 8.049021 7.810768 9.223083 7.487937 2.808445 4.250334 2.179762 5.279120 1.109901 6.687529 2.185231 7.822191 2.786660 9.199252 5.454170 6.902433 7.927645 3.133507 2.579891 4.443097 4.784967 3.095172 2.533254 5.161152 5.458250 0.000000 4.548920 7.794606 8.066532 9.216002 7.478201 2.805441 4.248190 2.179642 5.274842 1.109890 6.684031 2.184875 7.817134 2.786753 9.194951 5.450913 6.896045 7.924518 2.576333 3.129020 4.784326 4.441833 2.535106 3.095234 5.453426 5.155538 1.778060 0.000000 10.587205 14.536397 14.688239 15.756873 13.595356 4.254634 2.812660 5.283311 2.181149 6.689624 1.110290 7.819045 2.179773 9.181291 2.803206 11.982019 13.315557 14.546299 4.446058 4.788160 3.135553 2.584683 5.166181 5.463469 3.096130 2.536552 7.041128 6.810666 0.000000 10.593721 14.677415 14.552804 15.765366 13.605948 4.255342 2.813635 5.285369 2.181223 6.691347 1.110285 7.822673 2.179816 9.184339 2.802928 11.987205 13.323249 14.551828 4.787696 4.446680 2.585765 3.137139 5.465501 5.169482 2.535952 3.096175 6.814056 7.039439 1.775752 0.000000 2.969332 7.474290 7.199435 8.151974 5.900585 4.250296 5.278540 2.807372 6.686969 2.183044 7.823262 1.107971 9.204479 2.175082 10.380598 4.537166 5.700730 7.055170 4.784884 4.445687 5.162382 5.455043 3.127931 2.578666 6.813376 7.037570 2.538479 3.098930 7.944941 7.748142 0.000000 2.962993 7.199046 7.475994 8.143991 5.888768 4.247930 5.276755 2.807372 6.683264 2.182553 7.820159 1.108023 9.199880 2.174965 10.376645 4.533163 5.693151 7.051521 4.439129 4.784919 5.459200 5.156669 2.575174 3.133333 7.037023 6.804812 3.098855 2.536753 7.741342 7.947258 1.779265 0.000000 11.993001 15.490921 15.643927 16.930397 15.028722 5.278099 4.250381 6.685446 2.808109 7.817342 2.178337 9.195448 1.109313 10.352965 2.181864 13.135457 14.568274 15.634514 5.157384 5.457294 4.785565 4.443145 6.809371 7.039585 3.131406 2.578178 7.940847 7.733712 2.533468 3.093623 9.458524 9.284758 0.000000 11.998601 15.622984 15.516669 16.938088 15.038153 5.278464 4.250934 6.686939 2.807958 7.818613 2.178382 9.198381 1.109314 10.355466 2.181781 13.139976 14.575113 15.639430 5.454193 5.160216 4.445016 4.785433 7.038933 6.814019 2.578955 3.129728 7.740104 7.935543 3.093626 2.533821 9.293833 9.456903 1.774549 0.000000 2.478800 5.609591 5.244024 6.639790 5.069515 5.300531 6.705045 4.265672 7.843808 2.829186 9.223411 2.191210 10.406498 1.104958 11.764291 2.931742 4.370894 5.352679 5.484758 5.184812 6.825634 7.054865 4.796519 4.450295 7.766061 7.968257 2.604981 3.162831 9.482522 9.314009 2.529339 3.100633 10.497115 10.345013 0.000000 2.478657 5.235642 5.625718 6.635566 5.063473 5.292759 6.698844 4.261857 7.834645 2.823398 9.215558 2.191010 10.396363 1.104966 11.755355 2.930698 4.367348 5.352648 5.174832 5.475570 7.051941 6.819835 4.448721 4.795107 7.958994 7.754022 3.153583 2.598552 9.305798 9.477970 3.100727 2.533043 10.332192 10.487192 1.802618 0.000000 13.196093 17.095024 17.229568 18.354124 16.208913 6.723886 5.318388 7.861253 4.284176 9.239032 2.843759 10.416603 2.198162 11.759477 1.106443 14.568512 15.918114 17.128519 6.843852 7.073074 5.498399 5.201968 7.783451 7.985906 4.814164 4.472589 9.496519 9.324256 2.617301 3.165229 10.514051 10.358596 2.548096 3.108206 12.006687 11.864077 0.000000 14.055065 17.793824 17.815068 19.113853 17.097683 7.360159 6.099276 8.670725 4.780564 9.938470 3.540168 11.241353 2.204633 12.494386 1.105593 15.306447 16.711814 17.840168 7.460572 7.462928 6.267394 6.266732 8.789567 8.791836 4.937522 4.936825 10.015510 10.010398 3.819681 3.819488 11.337909 11.333141 2.530020 2.529903 12.603030 12.592798 1.787138 0.000000 13.201057 17.215363 17.113222 18.361099 16.217551 6.724031 5.318698 7.862383 4.283956 9.239962 2.843700 10.419054 2.198132 11.761535 1.106443 14.572451 15.924250 17.132870 7.071457 6.844895 5.202694 5.498865 7.986151 7.786405 4.472228 4.813597 9.328110 9.493211 3.165661 2.616940 10.365065 10.513974 3.108245 2.547980 11.872952 11.999984 1.785563 1.787151 0.000000 2.485600 2.636322 3.329065 4.083564 3.162327 7.899956 9.299596 6.800369 10.454860 5.371289 11.835017 4.403211 13.020565 2.949670 14.381680 1.107597 2.142166 2.798249 7.799071 8.002174 9.575909 9.405484 6.943723 7.170943 10.532032 10.377254 5.520777 5.224575 11.920329 12.056046 4.953084 4.620046 12.954742 13.079412 3.185278 2.633329 14.490023 15.219735 14.602120 0.000000 2.485838 3.306437 2.637096 4.083496 3.165209 7.911259 9.309821 6.808159 10.467937 5.380168 11.847075 4.407806 13.034931 2.954620 14.395037 1.107574 2.142583 2.792042 8.012082 7.814935 9.417898 9.580693 7.173745 6.952703 10.395256 10.542932 5.236818 5.529730 12.062911 11.934828 4.624689 4.953820 13.091669 12.973592 2.639563 3.190607 14.611573 15.234453 14.505053 1.781941 0.000000 1.7602164 0.0525499 0.0517243 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= 199 199 200 202 202 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 12561 NPrTT= 61871 LenC2= 8592 LenP2D= 26432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.34D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 200 200 201 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1280.32580182053 -1280.49353888274 -0.167737062210 -1280.68717034881 -0.193631466075 -1279.66945504302 1.017715305796 -1280.70400182550 -1.034546782485 -1280.81835758567 -0.114355760170 -1280.81860918012 -0.000251594448 -1280.81890266472 -0.000293484598 -1280.81891063752 -0.000007972805 -1280.81915299688 -0.000242359361 -1280.81915275308 0.000000243804 -1280.81915318355 -0.000000430476 -1280.81915325710 -0.000000073543 -1280.81915328233 -0.000000025228 -1280.81915328303 -0.000000000709 -1280.81915328305 -0.000000000013 -1280.81915328 16 1.276700544578e+03 -5.732375639614e+03 1.816411399507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.51155963e+00 -1.13950793e+00 9.99734719e-04 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 16 9 9 9 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007750092 0.026121077 0.000029106 -0.007714890 -0.039253380 -0.062606698 -0.007526538 -0.038726321 0.062954688 0.040673442 0.054205606 -0.000268076 -0.002047915 0.078622908 0.000035180 -0.000041796 0.006269655 -0.000009276 0.000078691 -0.006228587 0.000008770 0.000265791 -0.005291213 0.000008033 -0.000267525 0.006279120 -0.000008709 0.000796055 0.004526849 -0.000008863 -0.001177149 -0.005872553 0.000016314 -0.007057928 -0.001448280 0.000050196 -0.001123899 0.000396135 -0.000001480 -0.005856249 -0.012860667 0.000012071 -0.005894702 -0.002169964 0.000039054 -0.004052470 -0.015464172 -0.000094235 0.025239930 -0.077284622 -0.000133473 -0.021676105 0.022293274 -0.000084345 0.000010916 0.000017093 -0.002005339 0.000026273 0.000016257 0.002006876 0.000073297 -0.000067201 0.001970230 0.000058306 -0.000064573 -0.001973028 0.000087471 -0.000289087 -0.001809334 0.000100626 -0.000291475 0.001805206 -0.000011653 -0.000041149 0.002045980 -0.000027871 -0.000039475 -0.002041650 -0.000150405 0.000075522 0.001867739 -0.000161753 0.000078475 -0.001862386 0.000015721 0.000059882 -0.002200212 0.000033408 0.000058177 0.002194990 0.001256269 -0.002124679 -0.000107611 0.001270141 -0.002124113 0.000096568 0.000885452 0.000023394 -0.001225463 0.000890472 0.000020359 0.001213111 -0.000971388 0.000890911 0.001554057 -0.001021171 0.000883346 -0.001538069 0.000491377 0.003753107 -0.005708649 -0.006290695 -0.003326221 0.000042366 0.000570438 0.003759829 0.005696463 0.003994004 0.002296592 0.000646013 0.004004113 0.002320162 -0.000606119 0.078622908 0.015913535 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1280.84884801778 -1280.84889704973 -0.000049031947 -1280.84889624414 0.000000805591 -1280.84889754235 -0.000001298215 -1280.84889767471 -0.000000132359 -1280.84889771832 -0.000000043613 -1280.84889771853 -0.000000000209 -1280.84889771862 -0.000000000084 -1280.84889771860 0.000000000014 -1280.84889772 9 1.275445633075e+03 -5.674122512103e+03 1.788071899003e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675788. IVT= 185708 IEndB= 185708 NGot= 939524096 MDV= 561337129 LenX= 561337129 LenY= 561281932 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= 27495 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 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 -88.094491 -24.329253 -24.328341 -24.328327 -18.819127 -10.172717 -10.051822 -9.964744 -9.938045 -9.909277 -9.901971 -9.895005 -9.891517 -9.888844 -9.887954 -9.887223 -9.885900 -9.879253 -7.694900 -5.718737 -5.713866 -5.703062 -1.214938 -1.140169 -1.135272 -1.017715 -0.768495 -0.742607 -0.727461 -0.710672 -0.692550 -0.669851 -0.640888 -0.610508 -0.580372 -0.559970 -0.541107 -0.540771 -0.535895 -0.526434 -0.514480 -0.509932 -0.487843 -0.452656 -0.440201 -0.424692 -0.421834 -0.411734 -0.410150 -0.405734 -0.404271 -0.384908 -0.384548 -0.384132 -0.379866 -0.379310 -0.372348 -0.368325 -0.366087 -0.355034 -0.350141 -0.344208 -0.327894 -0.322287 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2.337174 2.531534 2.683550 2.932480 2.461225 2.478672 2.482807 3.219255 2.745417 2.475205 3.084683 3.022249 2.992902 3.112229 2.746551 2.811608 3.116659 3.401870 3.199263 3.140848 2.377846 3.176882 3.132875 3.246766 3.136569 3.094756 2.471389 3.092665 3.086849 2.950138 2.799415 2.574193 2.711974 3.394382 2.639126 2.684972 2.550035 2.728764 3.429028 2.713091 2.597601 2.547330 2.578936 2.596228 2.594686 2.662178 2.745023 2.869649 2.670583 2.718446 2.768640 2.824099 5.100993 6.284217 6.387725 6.455719 13.839697 13.884628 13.866005 29.723588 57.402042 57.392746 57.415725 57.414846 57.408329 57.398365 57.408849 57.403372 57.394203 57.382747 57.376104 57.375704 57.371188 105.845948 135.442684 135.436409 135.433791 495.169293 1.275445633075D+03 PT1687.800S 2017-10-10T23:56:13.000+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 40 41 S F F F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 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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 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 -88.09449 -24.32925 -24.32834 -24.32833 -18.81913 -10.17272 -10.05182 -9.96474 -9.93804 -9.90928 -9.90197 -9.89501 -9.89152 -9.88884 -9.88795 -9.88722 -9.88590 -9.87925 -7.69490 -5.71874 -5.71387 -5.70306 -1.21494 -1.14017 -1.13527 -1.01771 -0.76850 -0.74261 -0.72746 -0.71067 -0.69255 -0.66985 -0.64089 -0.61051 -0.58037 -0.55997 -0.54111 -0.54077 -0.53589 -0.52643 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1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 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1.79374 1.81322 0.21283 0.21207 0.20886 0.55187 0.63467 0.88636 0.30629 0.49157 0.94717 1.13105 0.86123 1.03191 0.91298 1.41177 1.28446 1.20808 0.50502 0.42740 0.39048 1.13105 0.86123 1.03194 0.91296 1.41251 1.29659 1.19515 0.50536 0.43438 0.38302 1.13104 0.86120 1.03520 0.90498 1.13984 1.36356 1.40544 0.33184 0.45934 0.49330 1.13262 0.85903 0.98944 0.86584 1.35023 1.08059 0.91382 0.40568 0.19750 0.32399 1.17431 0.81421 0.72351 0.61970 0.85919 0.87731 0.91494 0.05050 0.14230 0.20681 1.17431 0.81421 0.72354 0.61930 0.85829 0.87797 0.91509 0.04901 0.14206 0.20826 1.17431 0.81421 0.72362 0.62091 0.85554 0.87897 0.91751 0.04751 0.13963 0.20855 1.17431 0.81422 0.72385 0.61800 0.85972 0.87723 0.91420 0.04670 0.14345 0.20086 1.17431 0.81422 0.72404 0.62064 0.85467 0.87740 0.91815 0.05161 0.13791 0.19535 1.17432 0.81423 0.72485 0.61209 0.85834 0.87692 0.91411 0.04090 0.13788 0.20007 1.17429 0.81423 0.72228 0.62454 0.84040 0.88589 0.93292 0.02868 0.13878 0.18490 1.17431 0.81428 0.72447 0.60710 0.85289 0.87939 0.91642 0.04563 0.14431 0.19768 1.17437 0.81417 0.71758 0.78627 0.81940 0.86060 0.94591 0.09234 0.15330 0.32335 1.17426 0.81436 0.72496 0.68428 0.88065 0.90211 0.91600 0.16295 0.20342 0.23316 1.17424 0.81421 0.71189 0.82020 0.83252 0.89973 0.95426 0.07201 0.17441 0.27389 1.17462 0.81389 0.79678 0.35127 0.91295 0.86276 0.68511 0.05009 0.02839 0.15728 1.17493 0.81368 0.82372 0.32679 0.80923 0.78234 0.68123 0.08703 0.08268 0.06948 0.51375 0.29304 0.51375 0.29291 0.51370 0.29295 0.51369 0.29308 0.51353 0.29055 0.51353 0.29033 0.51365 0.29662 0.51365 0.29669 0.51336 0.29296 0.51337 0.29310 0.51351 0.29821 0.51352 0.29817 0.51165 0.27002 0.51160 0.27030 0.51418 0.29100 0.51418 0.29101 0.51123 0.23246 0.51123 0.23248 0.51095 0.27913 0.51140 0.27304 0.51095 0.27914 0.49792 0.20523 0.49800 0.20496 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 40 41 S F F F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.235261 -0.164373 -0.164196 -0.125741 -0.118750 -0.382779 -0.382052 -0.380761 -0.372540 -0.368295 -0.353707 -0.346914 -0.356470 -0.687288 -0.696157 -0.727354 0.166870 0.348907 0.193204 0.193341 0.193351 0.193223 0.195920 0.196139 0.189734 0.189666 0.193678 0.193536 0.188277 0.188315 0.218324 0.218096 0.194823 0.194814 0.256314 0.256294 0.209921 0.215563 0.209916 0.296854 0.297036 0.00000 -1.68558045e+00 -9.54210360e-01 2.10034278e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2843 -2.4254 0.0534 4.9235 -149.4353 -125.1307 -116.5291 -8.9431 0.3964 0.1685 -19.0702 5.2343 13.8359 -8.9431 0.3964 0.1685 -137.1340 -29.8224 6.5585 -1.4203 -44.7696 4.9159 26.0717 -6.7338 2.7534 0.8608 -25776.4326 -653.0684 -266.3510 -123.1363 94.4209 -109.0388 1.5226 70.1007 0.9855 -4252.3851 -3936.8500 -144.9617 3.9729 27.1897 -16.1049 0 -1280.8488977 2.896E-9 5.915E-5 -14.178259,3.8915756,10.2866833,-6.6489812,0.2947098,0.1252853 C01 [X(C13H23F3O1S1)] -1.6855805 -0.9542104 0.0210034 @ -0.000127122 -0.000051008 -0.000037346 -0.000064296 -0.000001991 -0.000027361 -0.000056207 0.000008547 0.000043240 -0.000059725 0.000040897 0.000003128 0.000060301 0.000204110 -0.000079432 -0.000013450 0.000029376 0.000006744 -0.000001162 -0.000028955 -0.000003559 0.000017841 -0.000035061 -0.000002216 -0.000003180 0.000028318 0.000006952 -0.000028928 0.000024084 0.000018139 -0.000003654 -0.000025510 -0.000005163 -0.000060233 0.000035427 -0.000015826 -0.000028300 0.000014660 0.000006451 0.000230228 0.000097398 0.000031453 -0.000005281 -0.000026949 -0.000002457 -0.000198224 -0.000048673 -0.000049125 0.000001273 0.000049325 0.000222472 0.000323347 -0.000211726 -0.000080404 -0.000000402 -0.000002807 -0.000008549 0.000001204 0.000001465 0.000006748 0.000001409 0.000001382 0.000008471 -0.000000515 0.000003021 -0.000013040 -0.000001382 0.000001833 -0.000013165 0.000001803 -0.000001166 0.000007349 0.000001837 -0.000000712 0.000009651 0.000000908 -0.000003974 -0.000010539 -0.000003443 -0.000002652 0.000003605 -0.000001068 -0.000002169 -0.000006060 0.000000360 0.000005316 -0.000013394 0.000001478 0.000005251 0.000011193 0.000007326 -0.000001828 0.000006432 0.000018046 -0.000005623 -0.000004338 0.000005738 -0.000002063 -0.000006702 0.000008489 -0.000000868 0.000008486 -0.000034775 -0.000040067 -0.000014803 -0.000026565 -0.000027378 0.000001067 0.000002774 0.000023547 -0.000028238 -0.000026401 -0.000015938 0.000000497 0.000002224 0.000024187 0.000026518 0.000012202 -0.000029591 -0.000007965 0.000045526 -0.000031433 0.000001086 261.19870959999986 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000185195 EM64L-G09RevD.01 10-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C13H23F3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.19870959999986 0 1 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-999.inp" -scrdir="/scratch/" chk=000185195-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 000185195 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 32 19 19 19 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 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 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 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| 0.000326 0.000060 0.092911 0.025774 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.454555e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1329.7560657474 234 536 234 76 76 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 41 41 41 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 0 0 261.19870959999986 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.735602 0.000000 4.733093 2.275998 0.000000 5.287493 2.270865 2.270931 0.000000 3.045948 3.413218 3.405020 2.742075 0.000000 6.761736 10.500012 10.516264 11.753777 9.804865 0.000000 7.964531 11.922091 11.935612 13.094804 11.003128 1.545370 0.000000 5.385360 9.433310 9.443154 10.527219 8.427100 1.545185 2.581281 0.000000 9.317522 13.040507 13.059353 14.334077 12.363326 2.581316 1.545352 3.964056 0.000000 4.240342 7.986535 7.999443 9.176128 7.265674 2.579048 3.962888 1.545779 5.160361 0.000000 10.546341 14.444205 14.460588 15.668231 13.582802 3.965154 2.582833 5.164112 1.545375 6.508549 0.000000 2.815133 7.018104 7.023286 7.974886 5.860688 3.959659 5.156918 2.575643 6.504001 1.547721 7.739747 0.000000 11.885531 15.594616 15.615439 16.915383 14.930854 5.163426 3.965830 6.510276 2.582112 7.742466 1.545817 9.070452 0.000000 1.902814 5.552760 5.561162 6.622074 4.792242 5.135336 6.483614 3.940214 7.716643 2.556292 9.049793 1.537298 10.298741 0.000000 13.122378 16.979073 16.997578 18.238482 16.157241 6.505891 5.159568 7.740847 3.961011 9.069531 2.576736 10.316477 1.544075 11.617556 0.000000 1.878798 2.984054 2.990567 3.807621 2.463362 7.946356 9.300072 6.744688 10.526538 5.369303 11.867969 4.227849 13.107868 2.818219 14.435411 0.000000 2.816274 2.458091 2.457063 2.472993 1.243642 9.358565 10.661604 8.085471 11.939047 6.781140 13.241169 5.520334 14.520690 4.228637 15.815847 1.510538 0.000000 4.264177 1.419491 1.419421 1.390748 2.438320 10.486003 11.865079 9.318060 13.060355 7.917960 14.425518 6.803794 15.637558 5.382352 16.987053 2.577153 1.568693 0.000000 6.957685 10.352732 10.565558 11.782816 9.961329 1.110238 2.179561 2.180519 2.808105 2.807661 4.251026 4.248387 5.278676 5.252502 6.683190 7.999898 9.440168 10.488943 0.000000 6.963621 10.547307 10.373770 11.791035 9.971947 1.110245 2.179629 2.180744 2.809867 2.807928 4.252251 4.250786 5.281080 5.254317 6.685017 8.004434 9.447597 10.493654 1.776190 0.000000 8.023421 12.200359 12.044005 13.207547 11.028137 2.180413 1.110170 2.811034 2.180215 4.252391 2.811738 5.276462 4.254488 6.666411 5.277801 9.448284 10.759903 12.015018 3.095419 2.534697 0.000000 8.016287 12.031243 12.208206 13.198527 11.016489 2.180265 1.110177 2.809135 2.180096 4.250967 2.811724 5.272661 4.253785 6.663445 5.277414 9.442848 10.751608 12.009362 2.535768 3.095368 1.775747 0.000000 5.461831 9.570053 9.784950 10.655635 8.444694 2.180135 2.810723 1.109849 4.252007 2.180489 5.282858 2.800628 6.689753 4.229327 7.820329 6.939888 8.203610 9.500639 2.535469 3.096037 3.135773 2.581500 0.000000 5.468988 9.780088 9.577403 10.664478 8.456826 2.180345 2.810856 1.109836 4.253448 2.180707 5.284025 2.803825 6.691936 4.231347 7.822105 6.944884 8.211868 9.505640 3.096019 2.536211 2.583720 3.132875 1.776222 0.000000 9.465235 13.078253 12.944732 14.364563 12.496419 2.810026 2.180430 4.252651 1.110342 5.278484 2.179724 6.685453 2.810179 7.796314 4.249301 10.570378 12.008970 13.066351 3.131072 2.581261 2.536108 3.095857 4.787011 4.447247 0.000000 9.459052 12.920582 13.097623 14.356184 12.485997 2.809896 2.180312 4.251263 1.110336 5.277274 2.179719 6.682326 2.809311 7.793698 4.248895 10.565440 12.001436 13.061084 2.579208 3.133740 3.095854 2.535674 4.443484 4.787055 1.775915 0.000000 4.553474 8.049021 7.810768 9.223083 7.487938 2.808445 4.250334 2.179763 5.279119 1.109902 6.687529 2.185232 7.822190 2.786661 9.199252 5.454171 6.902434 7.927645 3.133507 2.579890 4.443097 4.784967 3.095172 2.533254 5.161151 5.458249 0.000000 4.548921 7.794606 8.066532 9.216002 7.478201 2.805441 4.248190 2.179642 5.274842 1.109890 6.684031 2.184875 7.817134 2.786753 9.194951 5.450913 6.896045 7.924518 2.576333 3.129020 4.784326 4.441833 2.535106 3.095234 5.453426 5.155539 1.778060 0.000000 10.587205 14.536396 14.688239 15.756873 13.595356 4.254634 2.812660 5.283311 2.181149 6.689625 1.110290 7.819045 2.179773 9.181292 2.803207 11.982019 13.315557 14.546299 4.446058 4.788160 3.135553 2.584683 5.166180 5.463469 3.096130 2.536552 7.041127 6.810665 0.000000 10.593722 14.677415 14.552804 15.765366 13.605948 4.255342 2.813634 5.285369 2.181223 6.691347 1.110285 7.822673 2.179815 9.184340 2.802928 11.987206 13.323250 14.551829 4.787696 4.446680 2.585765 3.137140 5.465501 5.169483 2.535952 3.096174 6.814056 7.039440 1.775752 0.000000 2.969332 7.474290 7.199434 8.151973 5.900585 4.250297 5.278540 2.807373 6.686969 2.183044 7.823263 1.107971 9.204479 2.175083 10.380598 4.537166 5.700730 7.055170 4.784885 4.445688 5.162383 5.455044 3.127932 2.578666 6.813376 7.037571 2.538480 3.098930 7.944941 7.748143 0.000000 2.962994 7.199046 7.475994 8.143992 5.888768 4.247930 5.276755 2.807372 6.683263 2.182553 7.820159 1.108023 9.199879 2.174965 10.376645 4.533164 5.693152 7.051521 4.439129 4.784919 5.459199 5.156668 2.575174 3.133332 7.037022 6.804812 3.098855 2.536753 7.741342 7.947258 1.779266 0.000000 11.993001 15.490921 15.643927 16.930396 15.028722 5.278099 4.250381 6.685446 2.808110 7.817342 2.178336 9.195447 1.109314 10.352965 2.181865 13.135457 14.568274 15.634514 5.157384 5.457294 4.785565 4.443146 6.809370 7.039586 3.131407 2.578178 7.940846 7.733712 2.533468 3.093623 9.458524 9.284758 0.000000 11.998601 15.622984 15.516669 16.938088 15.038152 5.278464 4.250933 6.686939 2.807958 7.818613 2.178381 9.198380 1.109314 10.355466 2.181781 13.139976 14.575113 15.639430 5.454193 5.160215 4.445016 4.785433 7.038931 6.814019 2.578955 3.129727 7.740103 7.935543 3.093626 2.533820 9.293833 9.456902 1.774549 0.000000 2.478800 5.609591 5.244023 6.639790 5.069515 5.300530 6.705045 4.265672 7.843807 2.829185 9.223411 2.191210 10.406497 1.104959 11.764291 2.931743 4.370894 5.352679 5.484758 5.184812 6.825634 7.054864 4.796520 4.450294 7.766060 7.968257 2.604982 3.162831 9.482522 9.314010 2.529339 3.100633 10.497115 10.345013 0.000000 2.478657 5.235642 5.625718 6.635566 5.063473 5.292758 6.698844 4.261858 7.834644 2.823398 9.215558 2.191010 10.396363 1.104966 11.755355 2.930699 4.367349 5.352648 5.174832 5.475570 7.051940 6.819834 4.448721 4.795106 7.958993 7.754022 3.153583 2.598551 9.305798 9.477970 3.100728 2.533044 10.332191 10.487191 1.802619 0.000000 13.196093 17.095023 17.229567 18.354124 16.208912 6.723885 5.318387 7.861253 4.284176 9.239033 2.843758 10.416602 2.198162 11.759478 1.106442 14.568512 15.918114 17.128519 6.843852 7.073073 5.498398 5.201968 7.783450 7.985906 4.814164 4.472589 9.496519 9.324256 2.617301 3.165228 10.514051 10.358596 2.548096 3.108206 12.006687 11.864077 0.000000 14.055066 17.793824 17.815068 19.113853 17.097684 7.360159 6.099276 8.670726 4.780565 9.938471 3.540169 11.241354 2.204634 12.494386 1.105594 15.306448 16.711814 17.840168 7.460572 7.462928 6.267395 6.266733 8.789567 8.791837 4.937523 4.936825 10.015510 10.010398 3.819682 3.819488 11.337910 11.333141 2.530021 2.529904 12.603031 12.592799 1.787139 0.000000 13.201057 17.215363 17.113222 18.361099 16.217551 6.724031 5.318698 7.862383 4.283956 9.239963 2.843700 10.419054 2.198132 11.761536 1.106443 14.572452 15.924251 17.132870 7.071457 6.844895 5.202694 5.498866 7.986150 7.786406 4.472228 4.813597 9.328110 9.493211 3.165661 2.616940 10.365066 10.513973 3.108246 2.547980 11.872952 11.999984 1.785563 1.787151 0.000000 2.485600 2.636322 3.329065 4.083564 3.162327 7.899956 9.299595 6.800369 10.454859 5.371289 11.835017 4.403211 13.020564 2.949669 14.381680 1.107596 2.142167 2.798249 7.799070 8.002174 9.575909 9.405483 6.943723 7.170942 10.532031 10.377254 5.520777 5.224575 11.920329 12.056046 4.953084 4.620046 12.954741 13.079411 3.185278 2.633329 14.490022 15.219735 14.602119 0.000000 2.485838 3.306437 2.637096 4.083496 3.165209 7.911258 9.309821 6.808159 10.467936 5.380167 11.847075 4.407806 13.034930 2.954619 14.395037 1.107574 2.142583 2.792042 8.012081 7.814935 9.417898 9.580692 7.173745 6.952703 10.395255 10.542932 5.236818 5.529730 12.062910 11.934828 4.624689 4.953820 13.091669 12.973592 2.639562 3.190607 14.611573 15.234453 14.505053 1.781941 0.000000 C13H23F3OS 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 0 0 261.19870959999986 AuxInfo=1/0/N:15,13,11,9,7,6,8,10,12,14,16,17,18,2,3,4,5,1/E:(14,15,16)/CRV:12.3,17.1/rA:41SFFFO1CCCCCCCCCCCC3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s7;s8;s9;s10;s11;s1s12;s13;s1;s5s16;s2s3s4s17;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s15;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7602162 0.0525500 0.0517243 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= 12561 NPrTT= 61871 LenC2= 8592 LenP2D= 26432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 1.34D-03 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 200 200 201 204 204 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1280.34851541739 -1280.39418201896 -0.045666601577 -1280.73567196171 -0.341489942743 -1279.50546756646 1.230204395247 -1280.63736582572 -1.131898259261 -1280.59645579893 0.040910026789 -1280.84417763483 -0.247721835896 -1280.84701489252 -0.002837257688 -1280.84843942051 -0.001424527992 -1280.84855047136 -0.000111050857 -1280.84855693449 -0.000006463127 -1280.84889617448 -0.000339239984 -1280.84889600356 0.000000170913 -1280.84889665663 -0.000000653071 -1280.84889673202 -0.000000075385 -1280.84889678250 -0.000000050477 -1280.84889679021 -0.000000007711 -1280.84889679034 -0.000000000129 -1280.84889679035 -0.000000000016 -1280.84889679 19 1.275445632148e+03 -5.674122501321e+03 1.788071906635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676180. IVT= 186100 IEndB= 186100 NGot= 939524096 MDV= 561336737 LenX= 561336737 LenY= 561281540 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= 27495 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384502236. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.11D+02 6.17D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 5.11D+01 1.63D+00. 123 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 3.38D-01 1.04D-01. 122 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 5.61D-04 4.14D-03. 60 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.35D-07 3.93D-05. 7 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 9.96D-12 4.81D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 4.27D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 561 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.115 3.468 144.869 -0.140 -0.109 120.707 285.031 13.371 274.230 -0.393 -0.473 213.916 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2090.100S 2017-10-11T00:05:15.000+02:00 -88.09449 -24.32925 -24.32834 -24.32833 -18.81913 -10.17272 -10.05182 -9.96474 -9.93804 -9.90928 -9.90197 -9.89501 -9.89152 -9.88884 -9.88795 -9.88722 -9.88590 -9.87925 -7.69490 -5.71874 -5.71387 -5.70306 -1.21494 -1.14017 -1.13527 -1.01771 -0.76850 -0.74261 -0.72746 -0.71067 -0.69255 -0.66985 -0.64089 -0.61051 -0.58037 -0.55997 -0.54111 -0.54077 -0.53590 -0.52643 -0.51448 -0.50993 -0.48784 -0.45266 -0.44020 -0.42469 -0.42183 -0.41173 -0.41015 -0.40573 -0.40427 -0.38491 -0.38455 -0.38413 -0.37987 -0.37931 -0.37235 -0.36833 -0.36609 -0.35503 -0.35014 -0.34421 -0.32789 -0.32229 -0.30770 -0.30222 -0.30063 -0.29094 -0.28796 -0.28699 -0.27907 -0.27783 -0.27282 -0.26032 -0.25830 -0.20476 -0.13069 -0.02245 -0.00243 0.02046 0.04335 0.04440 0.06150 0.07588 0.08168 0.08799 0.09366 0.10629 0.11402 0.11830 0.12699 0.12888 0.13480 0.14510 0.14843 0.15033 0.15575 0.15617 0.15923 0.16723 0.17090 0.17769 0.17921 0.18189 0.18304 0.19064 0.19248 0.19497 0.20460 0.20797 0.21607 0.21837 0.22829 0.22861 0.23124 0.24143 0.24474 0.25393 0.25710 0.26519 0.27827 0.27905 0.28025 0.28829 0.29799 0.30099 0.30558 0.30648 0.31600 0.31699 0.33346 0.34024 0.34174 0.35680 0.36886 0.37138 0.37636 0.37923 0.38672 0.40834 0.42191 0.42478 0.44243 0.45133 0.45630 0.47111 0.48012 0.49773 0.49994 0.50898 0.51176 0.52764 0.53652 0.54494 0.57570 0.60171 0.60198 0.61852 0.68356 0.68512 0.69601 0.71662 0.73868 0.74916 0.78482 0.81291 0.83296 0.84462 0.85621 0.86164 0.87622 0.88665 0.91031 0.93080 0.94024 0.94397 0.96497 0.97217 0.97848 0.98146 0.99230 1.00804 1.01130 1.01538 1.02635 1.04958 1.07417 1.08382 1.08675 1.10279 1.11383 1.11572 1.12392 1.12728 1.13382 1.15032 1.15970 1.16893 1.17185 1.17384 1.18519 1.20761 1.23764 1.28242 1.28831 1.36942 1.45555 1.54721 1.57451 1.75348 1.85160 2.12779 5.13197 5.14169 5.28985 7.38075 22.25375 22.42355 22.47824 22.52710 22.56150 22.57528 22.59465 22.61993 22.64221 22.65969 22.67325 22.68348 22.68927 41.46337 52.87553 52.91706 53.02009 191.62126 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 40 41 S F F F O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.235259 -0.164373 -0.164195 -0.125741 -0.118752 -0.382779 -0.382052 -0.380761 -0.372539 -0.368295 -0.353706 -0.346915 -0.356469 -0.687287 -0.696158 -0.727350 0.166871 0.348905 0.193205 0.193340 0.193352 0.193222 0.195919 0.196140 0.189733 0.189667 0.193677 0.193537 0.188275 0.188316 0.218325 0.218096 0.194823 0.194813 0.256313 0.256294 0.209921 0.215563 0.209917 0.296853 0.297035 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 S F F F O C C C C C C C C C C C C C 0.235259 -0.164373 -0.164195 -0.125741 -0.118752 0.003766 0.004522 0.011297 0.006861 0.018919 0.022885 0.089506 0.033167 -0.174679 -0.060758 -0.133461 0.166871 0.348905 0.00000 -1.68459549e+00 -9.56131396e-01 8.81587049e-03 2.39115466e+02 3.46751304e+00 1.44868733e+02 -1.40024740e-01 -1.08900495e-01 1.20707395e+02 -12.8279 -3.9429 -0.0019 -0.0011 -0.0007 3.1366 11.2645 20.4561 22.6512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.8191 19.6284 20.5261 28.5566 42.7336 50.2006 51.7525 59.8067 76.1020 92.0915 101.8574 116.6845 121.0594 128.2221 153.1827 155.6196 159.6756 213.3549 213.7384 224.8467 233.2405 278.7172 313.7792 348.3572 373.1608 402.6568 428.9129 464.5656 486.2165 499.5574 555.5631 617.6946 695.8827 720.8936 722.1436 726.0789 736.5447 755.7668 776.7496 790.2448 837.4676 861.7612 887.8146 900.9584 961.9664 984.9135 991.8891 996.2729 998.6333 1016.3486 1025.6566 1054.2178 1061.5337 1065.3857 1068.3086 1077.5464 1080.1042 1082.4650 1121.6448 1134.7617 1165.3082 1182.8694 1205.8760 1208.6074 1232.8270 1239.7438 1257.5215 1268.5121 1280.8972 1281.8767 1290.1289 1291.1364 1298.9368 1300.1132 1301.2084 1324.1611 1345.5199 1354.2195 1357.5550 1358.2549 1387.8089 1405.8749 1450.2093 1461.5418 1461.8513 1465.3477 1466.9466 1471.2047 1475.8523 1476.4788 1482.1285 1487.0799 1489.6012 1666.4226 2950.3115 2951.1434 2953.6596 2955.8215 2959.6498 2965.6548 2969.0876 2971.9238 2982.3672 2984.0287 2987.0221 2989.1591 2996.2603 2999.3723 3004.9716 3017.6394 3029.3871 3038.9078 3041.9844 3046.5099 3068.4820 3070.9576 3077.1885 5.2548 4.8177 5.6145 3.4659 2.0841 4.4105 5.3903 3.1309 2.0899 2.0694 4.7124 2.1694 6.1845 1.9302 2.1231 1.9632 5.5218 8.3043 5.7798 1.1342 5.1838 5.3849 7.0732 4.0994 12.1024 3.3366 8.9505 3.3831 3.1452 11.1306 2.9669 13.8162 5.9275 9.3808 1.0601 1.0724 1.0893 1.1184 7.4509 1.1777 1.2495 1.8426 1.8967 1.2444 1.2079 5.2309 8.2434 4.3216 4.0147 1.1248 3.9933 3.0492 3.4146 7.8560 1.0854 2.4279 2.1621 2.4000 2.7567 1.1802 3.7770 1.8609 1.2777 1.5469 1.3388 1.3723 1.3672 1.2624 1.0189 1.4565 1.1348 1.0750 1.3632 1.1097 1.1039 1.3586 1.4403 1.6207 1.6223 1.6308 1.2176 1.0930 1.0889 1.0747 1.0716 1.0651 1.0751 1.0777 1.0426 1.0808 1.0875 1.0927 1.0964 11.0206 1.0588 1.0588 1.0593 1.0590 1.0593 1.0589 1.0586 1.0365 1.0591 1.0965 1.0571 1.0980 1.1000 1.0556 1.1024 1.1040 1.1045 1.1046 1.1016 1.1047 1.1007 1.0993 1.1090 0.0003 0.0011 0.0014 0.0017 0.0022 0.0065 0.0085 0.0066 0.0071 0.0103 0.0288 0.0174 0.0534 0.0187 0.0294 0.0280 0.0829 0.2227 0.1556 0.0338 0.1662 0.2465 0.4103 0.2931 0.9929 0.3187 0.9701 0.4302 0.4381 1.6366 0.5395 3.1059 1.6912 2.8723 0.3257 0.3331 0.3482 0.3764 2.6486 0.4333 0.5163 0.8062 0.8808 0.5951 0.6586 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