Gaussian 09 GINC-KIMIK2034 CBGUSER 000088637 EM64L-G09RevD.01 16-Jun-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 262.16680639999987 0 1 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15364.inp" -scrdir="/scratch/" chk=000088637.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 000088637 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 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 34 14 6 7 8 21 9 22 23 10 12 11 13 14 24 25 15 26 16 27 17 28 18 29 19 30 20 31 19 32 20 33 1.3396 1.3395 1.3561 0.981 1.2242 1.5526 1.5232 1.5267 1.1013 1.5311 1.0983 1.0974 1.3791 1.3793 1.3774 1.3776 1.508 1.0941 1.0953 1.3949 1.0834 1.3949 1.0858 1.3948 1.0858 1.3949 1.083 1.3949 1.0861 1.3948 1.086 1.3947 1.086 1.3949 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 6 6 6 7 7 8 5 5 5 9 9 22 5 5 10 5 5 11 6 6 6 14 14 24 7 7 15 8 8 16 7 7 17 8 8 18 3 3 4 10 10 19 11 11 20 12 12 19 13 13 20 1 1 15 2 2 16 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 7 8 21 8 21 21 9 22 23 22 23 23 10 12 12 11 13 13 14 24 25 24 25 25 15 26 26 16 27 27 17 28 28 18 29 29 4 9 9 19 30 30 20 31 31 19 32 32 20 33 33 15 17 17 16 18 18 111.9219 113.523 113.2199 105.2946 111.215 107.5156 105.382 114.1975 109.7634 110.1759 109.0478 106.5605 106.798 118.8736 118.8317 122.2948 118.7398 118.7079 122.5522 112.7963 110.6114 109.6504 106.1537 108.2304 109.2818 118.8498 123.5567 117.5731 118.7222 121.7517 119.5261 118.8524 121.7546 119.3927 118.7241 123.8644 117.4024 123.3998 112.665 123.9349 120.0033 120.0531 119.9426 120.0046 120.0176 119.9778 120.002 120.0196 119.9783 119.9997 120.0574 119.9424 119.9944 120.0079 119.9977 119.9994 120.0034 119.9972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 7 7 7 8 8 8 21 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 24 24 25 25 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 4 9 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 25 14 24 25 14 24 25 15 26 15 26 17 28 17 28 16 27 16 27 18 29 18 29 3 4 3 4 3 4 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 16 0.0732 179.8991 -58.1585 179.0459 61.7112 173.8026 51.007 -66.3276 59.1855 -63.6101 179.0553 -89.9624 90.0016 39.104 -140.9319 153.9941 -26.0418 -149.9745 29.9972 80.798 -99.2302 -35.4099 144.5619 178.2093 59.4914 -61.0999 -58.6067 -177.3247 62.084 56.3312 -62.3867 177.022 179.9632 1.6496 0.0004 -178.3131 -179.9583 0.2251 0.0044 -179.8121 179.9702 -0.1042 -0.0004 179.9252 -179.9639 1.1664 0.0067 -178.863 178.1537 -2.0215 -60.5619 119.263 56.6549 -123.5202 -0.0014 -179.6464 178.4132 -1.2318 -0.0041 179.9891 -179.9314 0.0619 -0.0083 -179.9717 179.8127 -0.1507 -0.0085 -179.7638 178.9343 -0.821 -179.9713 -0.0025 -0.3259 179.6428 -179.9639 0.0022 0.0429 -179.991 179.9762 0.0074 -0.0604 179.9709 179.9703 0.0041 -0.2741 179.7598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 204 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9634 LenP2D= 31426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.41D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00222 0.00358 0.00448 0.00583 0.01556 0.01669 0.02130 0.02156 0.02156 0.02157 0.02158 0.02160 0.02161 0.02163 0.02195 0.02205 0.02206 0.02249 0.02266 0.02269 0.02302 0.02309 0.02340 0.03646 0.03703 0.04333 0.04601 0.04834 0.05205 0.05414 0.06531 0.08340 0.09554 0.12224 0.13229 0.15155 0.15983 0.15993 0.16000 0.16000 0.16004 0.16018 0.16058 0.16137 0.17708 0.19440 0.21195 0.22001 0.22011 0.22138 0.22999 0.23108 0.24063 0.24213 0.24659 0.24999 0.25001 0.25080 0.25105 0.26421 0.28776 0.29516 0.30542 0.31451 0.31679 0.33665 0.33986 0.34127 0.34254 0.34480 0.35274 0.35279 0.35282 0.35299 0.35434 0.35468 0.35649 0.35970 0.41210 0.42526 0.42591 0.43415 0.45212 0.46273 0.46451 0.46485 0.48193 0.48431 0.49000 0.49690 0.51375 0.54476 0.55039 0.57314 0.97113 RFO step: Lambda=-2.13539842D-07. 1 2 3 0.00196082 0.00000330 0.00000000 0.00000269 0.00000014 0.00000014 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.66496 2.66571 2.65271 1.88208 2.36356 2.93694 2.90578 2.90874 2.09880 2.90839 2.09049 2.09004 2.68381 2.67872 2.68589 2.67921 2.86407 2.09287 2.09242 2.66560 2.07099 2.66353 2.07196 2.67233 2.07261 2.67345 2.06738 2.65797 2.06731 2.65751 2.06705 2.65285 2.06694 2.65064 2.06721 1.90561 1.94018 1.97437 1.86835 1.94054 1.86668 1.86742 1.96360 1.91022 1.92341 1.90402 1.89912 1.86052 2.10497 2.10892 2.06905 2.06941 2.14979 2.06393 1.96098 1.93776 1.94814 1.87989 1.88736 1.84447 2.11477 2.08732 2.08096 2.12273 2.08201 2.07841 2.11826 2.08679 2.07813 2.11534 2.10223 2.06559 2.12724 1.93673 2.21918 2.06361 2.12564 2.09391 2.05968 2.12694 2.09656 2.05945 2.12675 2.09698 2.06562 2.12218 2.09538 2.06998 2.07198 2.14122 2.07036 2.07377 2.13906 -0.01100 3.12322 -1.08700 3.07646 1.03580 2.99843 0.87870 -1.16196 0.94582 -1.17390 3.06862 -1.26662 1.85053 0.94978 -2.21625 2.98272 -0.18332 -2.94572 0.20668 1.13990 -1.99088 -0.89258 2.25983 3.10127 0.99476 -1.05832 -1.05866 3.11801 1.06493 0.96471 -1.14180 3.08831 3.11357 -0.04574 -0.00413 3.11975 -3.11653 0.02874 0.00111 -3.13680 -3.13435 -0.00184 -0.00303 3.12947 3.13104 -0.01667 0.00023 3.13571 3.01693 -0.13251 -1.12672 2.00702 0.85904 -2.29041 0.00303 3.13805 -3.12091 0.01410 0.00380 -3.13927 -3.12872 0.01139 0.00286 -3.13924 3.14080 -0.00130 0.00166 3.13988 -3.13394 0.00427 3.13828 0.00117 0.00314 -3.13397 3.14121 -0.00182 0.00107 3.14122 -3.14117 -0.00407 0.00092 3.13802 3.13930 -0.00085 0.00103 -3.13912 0.00007 0.00006 0.00006 -0.00003 -0.00018 0.00008 0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00010 -0.00005 -0.00010 -0.00005 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00003 -0.00005 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00006 -0.00002 0.00007 -0.00001 -0.00006 0.00006 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00002 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00022 0.00006 0.00002 0.00004 0.00011 -0.00014 -0.00022 -0.00003 -0.00009 0.00000 -0.00002 -0.00003 0.00011 0.00007 0.00002 -0.00012 0.00004 0.00000 -0.00003 0.00001 -0.00005 0.00002 -0.00007 0.00002 -0.00006 0.00002 -0.00007 -0.00003 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 -0.00003 -0.00016 -0.00027 -0.00011 -0.00009 0.00034 0.00000 0.00013 0.00005 0.00002 -0.00019 0.00004 0.00000 0.00009 0.00025 -0.00020 -0.00006 0.00001 0.00008 -0.00009 0.00001 0.00000 0.00013 -0.00009 0.00005 -0.00011 0.00004 -0.00018 0.00014 0.00007 -0.00010 0.00004 0.00005 -0.00009 0.00004 0.00007 -0.00011 0.00005 -0.00007 0.00007 0.00000 -0.00004 0.00000 0.00004 -0.00007 0.00004 0.00003 -0.00008 0.00006 0.00002 -0.00006 0.00002 0.00004 -0.00004 -0.00006 0.00010 -0.00003 -0.00006 0.00009 -0.00011 -0.00020 0.00043 0.00034 0.00033 0.00028 0.00019 0.00017 0.00024 0.00015 0.00013 -0.00127 -0.00182 -0.00136 -0.00191 -0.00102 -0.00157 0.00008 0.00010 0.00026 0.00028 -0.00001 0.00001 0.00038 0.00048 0.00054 0.00046 0.00057 0.00063 0.00059 0.00069 0.00075 -0.00063 -0.00085 -0.00009 -0.00031 0.00062 0.00089 0.00009 0.00035 0.00006 0.00015 0.00004 0.00013 -0.00004 -0.00012 -0.00002 -0.00010 -0.00177 -0.00186 -0.00183 -0.00191 -0.00198 -0.00207 -0.00004 0.00003 0.00018 0.00025 -0.00001 0.00004 -0.00010 -0.00005 0.00004 0.00006 -0.00022 -0.00020 -0.00003 0.00001 0.00006 0.00009 0.00019 0.00019 0.00012 0.00012 0.00001 -0.00004 -0.00004 -0.00009 -0.00019 -0.00019 -0.00020 -0.00020 0.00001 0.00006 -0.00003 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00011 0.00029 0.00005 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00007 -0.00011 -0.00008 0.00000 0.00003 -0.00009 0.00007 -0.00005 0.00004 -0.00004 0.00001 -0.00005 0.00005 -0.00007 -0.00005 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00009 -0.00009 0.00022 -0.00010 0.00000 0.00003 -0.00007 0.00010 -0.00008 0.00004 -0.00009 -0.00004 0.00006 -0.00022 0.00003 0.00018 -0.00012 -0.00002 0.00014 0.00003 -0.00032 0.00010 -0.00020 0.00029 0.00011 -0.00009 0.00017 -0.00007 -0.00008 0.00005 0.00003 -0.00013 0.00007 0.00006 -0.00009 0.00015 -0.00006 -0.00003 0.00006 -0.00003 -0.00002 0.00001 0.00000 0.00001 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0.00007 -0.00009 0.00004 -0.00004 -0.00001 -0.00002 -0.00006 -0.00003 -0.00001 -0.00006 -0.00012 -0.00003 -0.00007 -0.00003 -0.00001 -0.00003 -0.00007 -0.00003 -0.00007 -0.00036 0.00011 -0.00019 0.00034 0.00003 0.00007 0.00015 -0.00006 -0.00015 -0.00005 -0.00004 0.00015 0.00004 -0.00017 0.00012 -0.00011 0.00006 0.00005 0.00004 -0.00032 0.00023 -0.00028 0.00033 0.00000 -0.00005 -0.00001 0.00007 -0.00002 -0.00005 0.00007 -0.00007 -0.00002 0.00010 -0.00002 0.00004 -0.00002 -0.00010 0.00013 -0.00003 -0.00006 0.00002 0.00004 -0.00006 0.00004 0.00003 -0.00006 0.00008 -0.00001 -0.00006 0.00004 0.00002 -0.00004 -0.00009 0.00013 -0.00005 -0.00005 0.00011 -0.00042 -0.00071 0.00094 0.00095 0.00088 0.00069 0.00069 0.00063 0.00067 0.00068 0.00061 -0.00154 -0.00229 -0.00142 -0.00216 -0.00114 -0.00188 0.00017 0.00024 0.00029 0.00036 0.00003 0.00010 -0.00019 0.00037 0.00044 -0.00020 0.00036 0.00043 -0.00007 0.00049 0.00056 -0.00096 -0.00094 -0.00022 -0.00021 0.00097 0.00122 0.00024 0.00048 0.00001 0.00013 -0.00005 0.00006 -0.00004 0.00003 0.00003 0.00010 -0.00538 -0.00569 -0.00595 -0.00626 -0.00593 -0.00625 0.00000 0.00003 -0.00002 0.00001 0.00003 0.00004 -0.00009 -0.00007 -0.00003 0.00007 -0.00027 -0.00017 0.00002 0.00005 -0.00005 -0.00003 0.00002 0.00023 -0.00002 0.00019 -0.00009 0.00002 -0.00011 0.00001 0.00000 -0.00021 -0.00010 -0.00031 0.00007 -0.00005 0.00005 -0.00007 2.66521 2.66595 2.65281 1.88207 2.36350 2.93734 2.90569 2.90855 2.09878 2.90831 2.09048 2.09002 2.68365 2.67877 2.68585 2.67916 2.86396 2.09294 2.09234 2.66564 2.07096 2.66353 2.07194 2.67227 2.07258 2.67344 2.06732 2.65784 2.06728 2.65744 2.06703 2.65283 2.06691 2.65058 2.06718 1.90554 1.93982 1.97448 1.86815 1.94088 1.86671 1.86749 1.96375 1.91016 1.92326 1.90397 1.89908 1.86067 2.10500 2.10875 2.06917 2.06930 2.14985 2.06398 1.96102 1.93744 1.94837 1.87961 1.88769 1.84447 2.11472 2.08730 2.08103 2.12272 2.08196 2.07848 2.11819 2.08677 2.07823 2.11532 2.10227 2.06558 2.12714 1.93687 2.21915 2.06355 2.12566 2.09395 2.05962 2.12698 2.09659 2.05938 2.12683 2.09697 2.06557 2.12221 2.09540 2.06993 2.07189 2.14135 2.07030 2.07372 2.13916 -0.01142 3.12251 -1.08606 3.07741 1.03668 2.99911 0.87940 -1.16133 0.94649 -1.17322 3.06924 -1.26816 1.84824 0.94837 -2.21842 2.98158 -0.18520 -2.94555 0.20692 1.14019 -1.99052 -0.89254 2.25993 3.10109 0.99513 -1.05788 -1.05886 3.11837 1.06536 0.96464 -1.14131 3.08886 3.11261 -0.04668 -0.00435 3.11954 -3.11556 0.02995 0.00135 -3.13632 -3.13434 -0.00172 -0.00309 3.12954 3.13100 -0.01663 0.00026 3.13581 3.01155 -0.13820 -1.13267 2.00076 0.85310 -2.29665 0.00303 3.13808 -3.12093 0.01412 0.00383 -3.13923 -3.12881 0.01132 0.00283 -3.13916 3.14053 -0.00147 0.00168 3.13992 -3.13400 0.00424 3.13829 0.00140 0.00312 -3.13377 3.14111 -0.00180 0.00096 3.14123 -3.14117 -0.00428 0.00082 3.13771 3.13937 -0.00090 0.00107 -3.13920 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000027 0.009891 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.228176e-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 1 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 20 14 34 14 6 7 8 21 9 22 23 10 12 11 13 14 24 25 15 26 16 27 17 28 18 29 19 30 20 31 19 32 20 33 1.4102 1.4106 1.4038 0.996 1.2507 1.5542 1.5377 1.5392 1.1106 1.5391 1.1062 1.106 1.4202 1.4175 1.4213 1.4178 1.5156 1.1075 1.1073 1.4106 1.0959 1.4095 1.0964 1.4141 1.0968 1.4147 1.094 1.4065 1.094 1.4063 1.0938 1.4038 1.0938 1.4027 1.0939 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-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 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 14 6 6 6 7 7 8 5 5 5 9 9 22 5 5 10 5 5 11 6 6 6 14 14 24 7 7 15 8 8 16 7 7 17 8 8 18 3 3 4 10 10 19 11 11 20 12 12 19 13 13 20 1 1 15 2 2 16 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 34 7 8 21 8 21 21 9 22 23 22 23 23 10 12 12 11 13 13 14 24 25 24 25 25 15 26 26 16 27 27 17 28 28 18 29 29 4 9 9 19 30 30 20 31 31 19 32 32 20 33 33 15 17 17 16 18 18 109.1833 111.164 113.1231 107.0483 111.1849 106.9527 106.9954 112.5059 109.4473 110.2035 109.0924 108.8113 106.5998 120.6058 120.8321 118.5477 118.5687 123.1741 118.2544 112.3557 111.0252 111.6202 107.71 108.1376 105.6804 121.1676 119.5944 119.2303 121.6236 119.2902 119.0841 121.3674 119.5643 119.068 121.2003 120.449 118.3498 121.8819 110.9667 127.1499 118.2364 121.7904 119.9722 118.011 121.8647 120.1243 117.9976 121.854 120.1484 118.3514 121.5918 120.0565 118.6009 118.716 122.6827 118.6227 118.8184 122.5588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 7 7 7 8 8 8 21 21 21 6 6 8 8 21 21 6 6 7 7 21 21 5 5 5 22 22 22 23 23 23 5 5 12 12 5 5 10 10 5 5 13 13 5 5 11 11 6 6 24 24 25 25 7 7 26 26 8 8 27 27 7 7 28 28 8 8 29 29 10 10 30 30 11 11 31 31 12 12 32 32 13 13 33 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 4 9 9 22 23 9 22 23 9 22 23 10 12 10 12 10 12 11 13 11 13 11 13 14 24 25 14 24 25 14 24 25 15 26 15 26 17 28 17 28 16 27 16 27 18 29 18 29 3 4 3 4 3 4 19 30 19 30 20 31 20 31 19 32 19 32 20 33 20 33 1 17 1 17 2 18 2 18 1 15 1 15 2 16 2 -0.6302 178.9476 -62.2805 176.2682 59.3469 171.7972 50.3459 -66.5754 54.1917 -67.2596 175.8191 -72.572 106.0275 54.4185 -126.982 170.8972 -10.5033 -168.7775 11.8421 65.3114 -114.0689 -51.141 129.4786 177.6899 56.9955 -60.6371 -60.6567 178.6488 61.0162 55.2739 -65.4206 176.9469 178.3943 -2.6207 -0.2367 178.7483 -178.5641 1.6466 0.0636 -179.7256 -179.585 -0.1056 -0.1738 179.3056 179.3954 -0.955 0.0131 179.6628 172.8574 -7.5924 -64.5565 114.9937 49.2192 -131.2306 0.1737 179.7968 -178.815 0.8081 0.2177 -179.8668 -179.2627 0.6527 0.1641 -179.8649 179.9544 -0.0747 0.095 179.9016 -179.5618 0.2448 179.8101 0.0672 0.1799 -179.5631 179.978 -0.1044 0.061 179.9786 -179.9757 -0.233 0.0528 179.7955 179.8685 -0.0489 0.0588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.16680639999987 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.279412 0.000000 7.821172 10.088692 0.000000 8.202615 8.562814 2.272716 0.000000 5.620593 5.620595 4.973180 4.357855 0.000000 6.399923 6.393430 3.738093 2.812944 1.552581 0.000000 4.097415 6.333660 5.326824 5.083658 1.523179 2.572604 0.000000 6.335708 4.093861 6.278154 5.244376 1.526735 2.571093 2.516752 0.000000 6.361185 7.892575 2.385188 2.415323 2.589105 1.531095 3.101013 3.943989 0.000000 3.638311 6.077705 6.180717 5.681803 2.500101 3.372204 1.379060 2.886648 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0 0 0 0 0 0 0 0 0 0 262.16680639999987 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.489076 0.000000 7.863733 10.304642 0.000000 8.122392 8.892291 2.321538 0.000000 5.758772 5.764191 4.976850 4.431879 0.000000 6.463226 6.572167 3.771462 2.892281 1.554161 0.000000 4.221380 6.457310 5.330502 5.072962 1.537673 2.550582 0.000000 6.491709 4.225994 6.304279 5.351253 1.539241 2.581391 2.538575 0.000000 6.412938 8.060178 2.406271 2.480113 2.572016 1.539053 3.076150 3.944606 0.000000 3.702920 6.435181 5.985338 5.408526 2.570045 3.239812 1.420212 3.073742 3.902310 0.000000 6.613800 3.700390 7.483552 6.725607 2.545939 3.886625 3.133245 1.421314 5.094199 3.682175 0.000000 3.703206 7.513758 5.515364 5.827505 2.570618 3.540982 1.417519 3.687549 3.534610 2.439368 3.952200 0.000000 7.410098 3.707050 6.653279 5.224998 2.601463 2.947677 3.618384 1.417778 4.480653 3.770908 2.436817 4.921347 0.000000 7.444458 9.008512 1.403753 1.250744 3.923575 2.537747 4.448008 5.116933 1.515603 5.015982 6.389213 4.957257 5.326339 0.000000 2.422019 7.458527 6.715680 6.384592 3.873629 4.513640 2.465833 4.412703 4.890384 1.410575 4.796512 2.827926 5.124536 5.929442 0.000000 7.602271 2.422429 8.738654 7.765150 3.860321 5.045756 4.437235 2.471355 6.371414 4.728039 1.409481 5.290979 2.831935 7.573808 5.760978 0.000000 2.421133 8.417618 6.301445 6.752414 3.878462 4.741932 2.469005 4.868031 4.604878 2.832599 5.010941 1.414136 6.033833 5.884986 2.466071 6.237400 0.000000 8.311480 2.421754 8.034880 6.496638 3.898672 4.357794 4.796420 2.467724 5.889957 4.797464 2.823795 6.058315 1.414730 6.694662 6.038928 2.463381 7.094966 0.000000 1.410237 8.363791 6.832925 6.968341 4.348561 5.101414 2.811147 5.124365 5.154983 2.417724 5.334201 2.415441 6.081649 6.287984 1.406535 6.412146 1.403826 7.052757 0.000000 8.370900 1.410633 8.946311 7.633084 4.353685 5.198836 5.094655 2.815361 6.671078 5.173443 2.413732 6.178776 2.419421 7.670225 6.291273 1.406296 7.151168 1.402660 7.168610 0.000000 6.178751 6.165516 5.015890 4.858731 1.110638 2.158947 2.143334 2.145264 2.734576 3.444910 2.737215 2.600998 3.332707 4.164744 4.606676 4.091537 4.012351 4.517975 4.794758 4.784562 0.000000 7.540591 6.355017 4.035488 2.893040 2.187241 1.106242 3.502610 2.755507 2.169389 4.209584 4.059422 4.476847 2.808862 2.785458 5.541812 5.059375 5.754538 4.115039 6.164167 5.046762 2.532427 0.000000 6.326336 6.569150 4.073683 2.733207 2.196799 1.106001 2.796856 2.892687 2.165566 2.969115 4.268223 3.974397 2.894917 2.738692 4.200423 5.292880 4.974727 4.252066 5.030091 5.250495 3.085239 1.773720 0.000000 5.453278 8.474135 2.681062 3.129928 2.814369 2.195066 2.716834 4.289887 1.107499 3.434111 5.324202 2.927411 4.974168 2.131859 4.168148 6.656895 3.763086 6.380017 4.277225 7.071802 3.051682 3.099065 2.553893 0.000000 6.862058 8.338497 2.570108 3.213301 2.851857 2.202386 3.486152 4.235324 1.107263 4.579535 5.207671 3.641181 4.941706 2.137267 5.547660 6.516887 4.799277 6.307527 5.607087 6.952718 2.557407 2.537804 3.100768 1.765063 0.000000 4.585930 5.845930 6.233448 5.237771 2.769688 3.201169 2.180681 2.867008 4.165462 1.095923 3.649675 3.434353 3.151211 5.097858 2.168074 4.487547 3.928380 4.086075 3.411473 4.640335 3.815853 4.020221 2.654162 3.912230 4.960868 0.000000 6.173516 4.583992 7.553534 7.125075 2.722699 4.234297 2.997281 2.178790 5.186723 3.760880 1.096435 3.423911 3.431238 6.605241 4.691569 2.165924 4.424575 3.920183 4.941948 3.407900 2.609689 4.544642 4.752367 5.279681 5.154255 4.032971 0.000000 4.586859 7.817514 5.392297 5.973722 2.771278 3.720513 2.178636 3.956133 3.521857 3.435463 4.132243 1.096776 5.269876 4.982235 3.924693 5.504707 2.170204 6.414012 3.409279 6.478250 2.341788 4.500586 4.407318 3.079971 3.286550 4.344029 3.470418 0.000000 7.642676 4.578824 6.031730 4.355397 2.835596 2.572447 3.874653 2.186097 4.076586 3.941482 3.437229 5.224051 1.094010 4.650972 5.300128 3.925753 6.326224 2.160603 6.321214 3.404310 3.655447 2.327223 2.278248 4.657503 4.682951 3.224540 4.347749 5.597528 0.000000 2.644156 7.737513 7.432382 6.924013 4.762278 5.280144 3.465565 5.119382 5.725044 2.193714 5.503869 3.921656 5.619830 6.613780 1.093973 6.297470 3.447273 6.398618 2.170838 6.682085 5.587902 6.274345 4.779975 5.016749 6.479435 2.522232 5.510542 5.018374 5.741258 0.000000 7.966501 2.647187 9.658465 8.801169 4.739039 6.028744 5.166131 3.470047 7.279592 5.470077 2.193384 5.828105 3.925592 8.545598 6.350172 1.093837 6.664820 3.445947 6.872558 2.172137 4.833057 6.067568 6.323192 7.508502 7.344268 5.334590 2.520096 5.984538 5.019270 6.871472 0.000000 2.646782 9.307698 6.759879 7.508149 4.766635 5.617436 3.467812 5.798066 5.288230 3.926171 5.829391 2.197439 7.028075 6.539111 3.448775 7.050151 1.093776 8.081137 2.170122 8.059886 4.710920 6.598827 5.941417 4.413999 5.321904 5.021888 5.107296 2.524422 7.341647 4.335772 7.377165 0.000000 9.129300 2.646370 8.515070 6.754315 4.793906 4.995948 5.703481 3.465486 6.526933 5.576290 3.917531 7.021110 2.195356 7.137824 6.790466 3.446120 8.034195 1.093921 7.900937 2.168212 5.460336 4.643706 4.743621 7.072884 7.014754 4.733985 5.013885 7.408542 2.507484 7.035276 4.334928 9.048933 0.000000 8.631094 10.949293 0.995955 2.394726 5.819772 4.498410 6.205687 7.069943 3.273819 6.750828 8.308801 6.461028 7.273743 1.970086 7.462827 9.517272 7.204428 8.622040 7.647834 9.621957 5.919946 4.651429 4.659487 3.575139 3.505627 6.906242 8.447473 6.379275 6.547094 8.098302 10.471285 7.671100 9.003597 0.000000 0.3190175 0.2121673 0.1404212 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= 217 218 219 219 219 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11026 NPrTT= 57078 LenC2= 9594 LenP2D= 31151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 219 219 219 219 219 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -966.688840401673 -966.686201250977 0.002639150697 -966.939939066884 -0.253737815908 -966.755462313679 0.184476753206 -967.029806630496 -0.274344316817 -967.047449452920 -0.017642822424 -967.049635765079 -0.002186312159 -967.049758216684 -0.000122451605 -967.049765533913 -0.000007317229 -967.050015387187 -0.000249853274 -967.050015506796 -0.000000119610 -967.050015841742 -0.000000334946 -967.050016041500 -0.000000199758 -967.050016086380 -0.000000044879 -967.050016090197 -0.000000003817 -967.050016090358 -0.000000000161 -967.050016090370 -0.000000000012 -967.050016090359 0.000000000011 -967.050016090 18 9.637946427947e+02 -5.178683988126e+03 1.790481309996e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.25627300e-01 3.23137775e-01 -6.35193202e-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 9 9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022723703 -0.044063936 0.011801267 0.050259989 -0.001805968 0.009453393 -0.025677518 -0.007898028 -0.016249702 0.015642833 0.030837772 0.030279205 -0.000179076 0.007734177 -0.009781267 -0.002524001 -0.002786016 0.006701572 0.021888286 0.042510226 -0.009987842 -0.053578544 0.010267747 -0.004727704 0.001897984 -0.001101248 -0.002003925 -0.003517903 -0.017274217 0.018985610 0.017750624 -0.006894164 -0.008371192 -0.013879998 -0.012922548 -0.006484401 0.020159894 0.004331924 0.017278088 0.016748521 -0.021809481 -0.013374927 0.002157814 -0.010187659 0.014002835 0.012320881 -0.008724312 -0.011909222 -0.014319780 -0.008528473 -0.010210183 0.010235421 0.005656098 0.014211899 0.020037513 0.038439394 -0.010793499 -0.044330851 0.002164430 -0.007608472 -0.002886467 -0.000750268 -0.006615670 0.003721806 0.003065767 -0.000904763 0.002236283 0.000311440 0.005693673 -0.004209316 -0.008160014 -0.003392306 -0.005253606 -0.002639946 -0.007681972 0.006472019 0.004869336 -0.000190327 -0.003652238 -0.001943417 -0.004531823 -0.000167557 0.003591490 -0.004819346 -0.006554085 0.003317680 0.001069388 0.000477648 -0.004792538 0.004919806 0.005789298 -0.002312477 -0.003061453 -0.004980174 -0.004212899 -0.002589229 0.004439443 0.002224114 0.004953565 -0.003801439 0.009486016 0.005938924 0.053578544 0.015125887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.074848254508 -967.074939515161 -0.000091260653 -967.074939889309 -0.000000374148 -967.074939852802 0.000000036507 -967.074940114874 -0.000000262072 -967.074940142727 -0.000000027853 -967.074940143088 -0.000000000361 -967.074940143165 -0.000000000077 -967.074940143205 -0.000000000040 -967.074940143 9 9.623881638784e+02 -5.128580249481e+03 1.766252327591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956357. IVT= 177306 IEndB= 177306 NGot= 939524096 MDV= 598572120 LenX= 598572120 LenY= 598519695 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= 26106 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 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 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0.15393 1.17435 0.81412 0.74966 0.55046 0.92602 0.84712 0.85828 0.09398 0.19982 0.16007 1.17434 0.81414 0.74941 0.54797 0.84251 0.88848 0.90005 0.22372 0.13131 0.09851 1.17434 0.81411 0.74830 0.55383 0.91768 0.84319 0.87101 0.09679 0.18577 0.18646 1.17454 0.81399 0.78124 0.33362 0.82353 0.71402 0.94450 0.11314 0.05681 -0.06750 1.17454 0.81398 0.78116 0.33352 0.67807 0.89582 0.90879 0.01432 0.06397 0.01779 0.51347 0.26637 0.51224 0.25911 0.51223 0.26129 0.50401 0.21954 0.50589 0.25056 0.51435 0.23569 0.51523 0.24324 0.51562 0.24374 0.51731 0.22368 0.50937 0.23456 0.50970 0.23528 0.50962 0.23370 0.50970 0.23496 0.47279 0.14833 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 F F O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.204862 -0.206488 -0.414848 -0.231299 -0.360994 -0.423870 0.526162 0.466471 -0.497047 -0.352486 -0.362706 -0.431514 -0.393725 0.172604 -0.368165 -0.373861 -0.370428 -0.391469 0.312101 0.318035 0.220162 0.228649 0.226479 0.276444 0.243549 0.249955 0.241523 0.240635 0.259006 0.256070 0.255025 0.256680 0.255344 0.378871 0.00000 -6.78992651e-01 4.38850805e-01 -7.26724194e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7258 1.1154 -1.8471 2.7631 -127.2790 -124.7843 -109.0382 -8.5152 2.4926 0.4553 -6.9118 -4.4171 11.3290 -8.5152 2.4926 0.4553 -111.7835 41.2527 -1.6829 11.7141 41.6316 -1.7352 12.6108 -28.6200 -18.7128 4.2839 -5513.8794 -3515.6551 -594.5540 -290.5865 -75.5825 -259.7114 -120.9628 73.0518 -110.9201 -1228.4170 -911.9953 -654.0452 108.3072 68.0082 58.1604 0 -967.0749401 5.859E-9 5.499E-5 -5.1387654,-3.2840413,8.4228066,-6.330878,1.85317,0.3385059 C01 [X(C16H14F2O2)] -0.6789927 0.4388508 -0.7267242 @ -0.000035199 -0.000065348 0.000008708 0.000061697 -0.000006271 0.000013855 -0.000061812 0.000046370 -0.000018529 -0.000072404 -0.000108484 -0.000124283 0.000131699 -0.000052462 -0.000002945 -0.000062675 0.000080167 0.000018112 -0.000098281 -0.000167713 0.000075052 0.000143526 -0.000041965 -0.000044306 -0.000012865 0.000047513 -0.000023927 0.000073853 0.000146095 -0.000075709 -0.000126902 0.000027187 0.000005872 0.000017494 0.000077693 -0.000043356 -0.000112748 0.000000481 0.000001706 0.000123893 0.000050344 0.000142098 -0.000042657 -0.000056182 -0.000016181 0.000050285 0.000026139 0.000045373 -0.000001925 -0.000014302 0.000024451 0.000023413 -0.000007923 0.000002692 0.000065824 0.000115000 -0.000008108 -0.000109692 0.000002526 -0.000030258 -0.000009373 0.000008146 0.000007103 -0.000012199 -0.000013915 -0.000007911 -0.000001231 -0.000005776 -0.000004449 0.000014184 -0.000008397 0.000032544 0.000003180 -0.000014835 0.000021186 -0.000020480 -0.000027855 -0.000002960 0.000016459 0.000017825 0.000009068 0.000014946 -0.000013467 0.000021652 0.000024561 -0.000013468 -0.000008000 0.000002295 -0.000000254 -0.000010979 -0.000003307 0.000006781 0.000002425 0.000007039 -0.000001755 0.000005974 -0.000000749 -0.000005380 -0.000004767 0.000010149 -0.000026515 -0.000011207 262.16680639999987 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000088637 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H14F2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.16680639999987 0 1 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16060.inp" -scrdir="/scratch/" chk=000088637-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 000088637 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 19 19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000344 0.000077 0.083401 0.029611 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.284735e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1432.8647841101 228 536 228 72 72 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 34 34 34 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 0 262.16680639999987 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.489076 0.000000 7.863733 10.304643 0.000000 8.122392 8.892291 2.321538 0.000000 5.758772 5.764191 4.976850 4.431879 0.000000 6.463226 6.572167 3.771462 2.892281 1.554161 0.000000 4.221380 6.457311 5.330502 5.072963 1.537673 2.550581 0.000000 6.491709 4.225994 6.304279 5.351253 1.539241 2.581391 2.538575 0.000000 6.412938 8.060178 2.406271 2.480114 2.572016 1.539054 3.076150 3.944606 0.000000 3.702920 6.435181 5.985339 5.408527 2.570045 3.239812 1.420213 3.073742 3.902310 0.000000 6.613800 3.700390 7.483552 6.725608 2.545939 3.886625 3.133246 1.421314 5.094199 3.682176 0.000000 3.703206 7.513758 5.515363 5.827505 2.570618 3.540981 1.417518 3.687549 3.534610 2.439369 3.952200 0.000000 7.410098 3.707051 6.653279 5.224998 2.601463 2.947677 3.618384 1.417779 4.480653 3.770909 2.436818 4.921347 0.000000 7.444458 9.008513 1.403754 1.250744 3.923575 2.537747 4.448008 5.116933 1.515603 5.015982 6.389213 4.957256 5.326339 0.000000 2.422019 7.458527 6.715680 6.384592 3.873629 4.513639 2.465833 4.412703 4.890383 1.410575 4.796512 2.827926 5.124537 5.929441 0.000000 7.602271 2.422429 8.738655 7.765150 3.860321 5.045756 4.437236 2.471355 6.371415 4.728040 1.409481 5.290979 2.831936 7.573808 5.760979 0.000000 2.421134 8.417618 6.301445 6.752414 3.878462 4.741931 2.469004 4.868031 4.604877 2.832599 5.010941 1.414136 6.033833 5.884985 2.466071 6.237400 0.000000 8.311480 2.421754 8.034881 6.496639 3.898671 4.357794 4.796420 2.467725 5.889957 4.797464 2.823795 6.058315 1.414730 6.694662 6.038928 2.463381 7.094965 0.000000 1.410236 8.363791 6.832925 6.968341 4.348561 5.101414 2.811147 5.124365 5.154983 2.417724 5.334202 2.415441 6.081649 6.287984 1.406535 6.412147 1.403826 7.052758 0.000000 8.370900 1.410634 8.946311 7.633084 4.353684 5.198836 5.094655 2.815362 6.671078 5.173443 2.413732 6.178776 2.419421 7.670225 6.291273 1.406296 7.151168 1.402660 7.168611 0.000000 6.178751 6.165517 5.015890 4.858732 1.110639 2.158947 2.143334 2.145265 2.734576 3.444911 2.737216 2.600997 3.332708 4.164744 4.606676 4.091538 4.012350 4.517976 4.794758 4.784563 0.000000 7.540591 6.355017 4.035489 2.893040 2.187241 1.106243 3.502610 2.755507 2.169389 4.209584 4.059422 4.476847 2.808862 2.785458 5.541812 5.059375 5.754538 4.115039 6.164168 5.046762 2.532428 0.000000 6.326336 6.569151 4.073683 2.733207 2.196799 1.106001 2.796857 2.892688 2.165566 2.969116 4.268224 3.974396 2.894918 2.738692 4.200422 5.292880 4.974727 4.252066 5.030090 5.250496 3.085240 1.773721 0.000000 5.453278 8.474135 2.681062 3.129928 2.814369 2.195066 2.716833 4.289887 1.107498 3.434112 5.324202 2.927411 4.974169 2.131859 4.168148 6.656896 3.763085 6.380018 4.277224 7.071802 3.051681 3.099066 2.553893 0.000000 6.862057 8.338497 2.570109 3.213301 2.851857 2.202386 3.486152 4.235324 1.107263 4.579536 5.207671 3.641180 4.941707 2.137267 5.547659 6.516887 4.799277 6.307527 5.607086 6.952718 2.557407 2.537805 3.100768 1.765062 0.000000 4.585930 5.845930 6.233449 5.237771 2.769688 3.201169 2.180681 2.867008 4.165462 1.095922 3.649675 3.434353 3.151211 5.097858 2.168074 4.487547 3.928379 4.086075 3.411473 4.640335 3.815854 4.020221 2.654163 3.912230 4.960868 0.000000 6.173516 4.583992 7.553534 7.125075 2.722700 4.234297 2.997281 2.178790 5.186723 3.760880 1.096435 3.423912 3.431238 6.605242 4.691569 2.165925 4.424574 3.920183 4.941949 3.407900 2.609690 4.544643 4.752367 5.279681 5.154255 4.032971 0.000000 4.586858 7.817514 5.392297 5.973722 2.771279 3.720513 2.178636 3.956133 3.521857 3.435464 4.132244 1.096776 5.269876 4.982235 3.924693 5.504708 2.170203 6.414013 3.409279 6.478250 2.341789 4.500587 4.407318 3.079970 3.286549 4.344029 3.470419 0.000000 7.642676 4.578824 6.031730 4.355398 2.835595 2.572447 3.874653 2.186096 4.076586 3.941482 3.437229 5.224051 1.094009 4.650971 5.300128 3.925753 6.326223 2.160604 6.321214 3.404310 3.655448 2.327223 2.278248 4.657503 4.682951 3.224540 4.347749 5.597528 0.000000 2.644155 7.737513 7.432382 6.924013 4.762278 5.280143 3.465565 5.119382 5.725044 2.193714 5.503870 3.921656 5.619830 6.613780 1.093973 6.297470 3.447273 6.398619 2.170837 6.682086 5.587903 6.274345 4.779976 5.016749 6.479435 2.522232 5.510542 5.018373 5.741259 0.000000 7.966501 2.647186 9.658465 8.801169 4.739039 6.028744 5.166131 3.470048 7.279592 5.470077 2.193384 5.828105 3.925592 8.545598 6.350173 1.093837 6.664820 3.445947 6.872559 2.172137 4.833058 6.067568 6.323192 7.508502 7.344268 5.334590 2.520096 5.984538 5.019269 6.871473 0.000000 2.646783 9.307698 6.759879 7.508149 4.766635 5.617435 3.467812 5.798065 5.288229 3.926171 5.829391 2.197439 7.028075 6.539111 3.448775 7.050151 1.093776 8.081136 2.170122 8.059886 4.710919 6.598827 5.941417 4.413999 5.321903 5.021888 5.107295 2.524421 7.341647 4.335771 7.377165 0.000000 9.129300 2.646370 8.515070 6.754316 4.793905 4.995947 5.703480 3.465486 6.526933 5.576289 3.917530 7.021109 2.195355 7.137823 6.790465 3.446120 8.034194 1.093921 7.900937 2.168211 5.460336 4.643705 4.743621 7.072883 7.014754 4.733985 5.013885 7.408542 2.507484 7.035276 4.334927 9.048933 0.000000 8.631094 10.949294 0.995955 2.394726 5.819773 4.498411 6.205688 7.069943 3.273819 6.750829 8.308802 6.461028 7.273743 1.970087 7.462827 9.517272 7.204428 8.622041 7.647834 9.621957 5.919946 4.651430 4.659488 3.575140 3.505628 6.906243 8.447474 6.379275 6.547094 8.098302 10.471286 7.671100 9.003597 0.000000 C16H14F2O2 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 0 262.16680639999987 AuxInfo=1/0/N:10,12,11,13,15,17,16,18,6,9,7,8,19,20,5,14,1,2,3,4/E:(1,2,3,4)(5,6,7,8)(11,12)(13,14)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.3,20.1/rA:34FFOO1CCC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7;s8;s7;s8;s3s4s9;s10;s11;s12;s13;s1s15s17;s2s16s18;s5;s6;s6;s9;s9;s10;s11;s12;s13;s15;s16;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3190176 0.2121673 0.1404212 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= 11026 NPrTT= 57078 LenC2= 9594 LenP2D= 31151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 5.78D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 220 220 220 220 220 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -966.747156562569 -966.729473036778 0.017683525791 -966.957618829949 -0.228145793171 -966.705153236861 0.252465593088 -967.042135671116 -0.336982434255 -967.071236678129 -0.029101007013 -967.074586954729 -0.003350276600 -967.074745564788 -0.000158610058 -967.074754620302 -0.000009055514 -967.074931591798 -0.000176971496 -967.074931089697 0.000000502102 -967.074931949999 -0.000000860302 -967.074931989921 -0.000000039922 -967.074932034339 -0.000000044418 -967.074932038978 -0.000000004639 -967.074932039105 -0.000000000126 -967.074932039135 -0.000000000030 -967.074932039126 0.000000000009 -967.074932039 18 9.623882826711e+02 -5.128580448842e+03 1.766252450022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956733. IVT= 177682 IEndB= 177682 NGot= 939524096 MDV= 598571744 LenX= 598571744 LenY= 598519319 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= 26106 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523524 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346789179. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.12D-14 1.00D-09 XBig12= 3.04D+02 6.83D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.12D-14 1.00D-09 XBig12= 9.27D+01 1.85D+00. 102 vectors produced by pass 2 Test12= 1.12D-14 1.00D-09 XBig12= 5.94D-01 6.04D-02. 102 vectors produced by pass 3 Test12= 1.12D-14 1.00D-09 XBig12= 3.23D-04 1.37D-03. 78 vectors produced by pass 4 Test12= 1.12D-14 1.00D-09 XBig12= 5.87D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 1.12D-14 1.00D-09 XBig12= 9.60D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.00D-09 XBig12= 2.20D-15 3.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.123 -15.782 172.663 -15.487 15.227 142.983 331.689 -44.331 306.706 -52.955 48.661 311.628 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2734.300S 2017-06-16T01:53:12.000+02:00 -24.27732 -24.27461 -18.81770 -18.77585 -10.04708 -9.99733 -9.99400 -9.93325 -9.93194 -9.93027 -9.92774 -9.92741 -9.92734 -9.92690 -9.92516 -9.92418 -9.92372 -9.92292 -9.92255 -9.91506 -1.10532 -1.10244 -1.02410 -0.94421 -0.80862 -0.79528 -0.75678 -0.71600 -0.70008 -0.69669 -0.68705 -0.64820 -0.59746 -0.57862 -0.57160 -0.55574 -0.54237 -0.52319 -0.49114 -0.48728 -0.46085 -0.45662 -0.44824 -0.43787 -0.43345 -0.42257 -0.41747 -0.40909 -0.40342 -0.39692 -0.39579 -0.39397 -0.39194 -0.38152 -0.36402 -0.35532 -0.35045 -0.34403 -0.34182 -0.33373 -0.32005 -0.31576 -0.31410 -0.30874 -0.30656 -0.30185 -0.28401 -0.24858 -0.24487 -0.24197 -0.23316 -0.21940 -0.06141 -0.05954 -0.05673 -0.05114 -0.04124 0.03116 0.04064 0.04567 0.07221 0.07714 0.07853 0.09118 0.09567 0.10383 0.10642 0.12419 0.12917 0.13511 0.13706 0.13996 0.14478 0.14648 0.15261 0.15952 0.16639 0.18208 0.18403 0.19062 0.19331 0.19942 0.20343 0.23081 0.23701 0.24866 0.25382 0.25941 0.26333 0.27130 0.27531 0.28739 0.28910 0.29697 0.30739 0.31311 0.32564 0.32754 0.33367 0.33794 0.34005 0.34913 0.35256 0.35614 0.36054 0.36620 0.37553 0.37861 0.38574 0.39408 0.39776 0.40201 0.40473 0.40973 0.41488 0.42094 0.42685 0.44084 0.44621 0.44794 0.46723 0.48427 0.48605 0.49120 0.49995 0.50605 0.51167 0.52472 0.54821 0.55299 0.56146 0.59523 0.60436 0.60884 0.61155 0.62612 0.63623 0.64087 0.64956 0.67102 0.70505 0.71245 0.73353 0.73850 0.76993 0.78591 0.80196 0.82897 0.84736 0.87075 0.89027 0.89179 0.89379 0.89520 0.90306 0.90764 0.91736 0.92554 0.94434 0.95806 0.96238 0.97787 0.98245 1.01163 1.02646 1.03217 1.04167 1.05505 1.08333 1.10537 1.10607 1.11310 1.15049 1.16580 1.18017 1.20776 1.21460 1.28637 1.34002 1.36916 1.41085 1.43001 1.46196 1.53128 1.56690 1.68470 1.92665 1.93339 22.25745 22.33341 22.40654 22.49329 22.51762 22.55398 22.55621 22.57087 22.61706 22.63071 22.66411 22.67722 22.68318 22.71804 22.75624 22.77340 41.44678 41.51796 52.98715 52.99001 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 F F O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.204857 -0.206489 -0.414842 -0.231314 -0.361081 -0.423770 0.525845 0.466363 -0.497099 -0.352300 -0.362760 -0.431334 -0.393579 0.172627 -0.368169 -0.373894 -0.370418 -0.391454 0.312110 0.318006 0.220183 0.228654 0.226469 0.276475 0.243554 0.249934 0.241549 0.240606 0.259003 0.256057 0.255037 0.256670 0.255353 0.378868 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 F F O O C C C C C C C C C C C C C C C C -0.204857 -0.206489 -0.035974 -0.231314 -0.140898 0.031353 0.525845 0.466363 0.022930 -0.102367 -0.121211 -0.190728 -0.134576 0.172627 -0.112112 -0.118857 -0.113748 -0.136102 0.312110 0.318006 0.00000 -6.77626337e-01 -3.73505505e-01 7.63529702e-01 1.99122620e+02 -1.57824098e+01 1.72663302e+02 -1.54866125e+01 1.52266764e+01 1.42982799e+02 -7.8224 -0.0003 0.0002 0.0005 4.8037 6.7323 14.3350 23.5383 35.4758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9504 23.4960 35.4630 39.3226 46.9262 62.1080 92.3146 136.3177 155.9033 179.7867 197.5979 221.4928 259.0398 320.6843 340.0158 376.8538 393.2668 411.4205 412.8773 425.0676 467.2887 482.7556 505.9116 524.0292 544.9831 567.1462 598.3256 627.0885 632.0192 640.1514 682.8495 723.1977 733.6994 769.2175 793.7626 812.1583 819.6960 820.4578 828.9943 844.6567 848.9535 891.2632 946.4922 949.3017 961.8050 962.4003 1001.6458 1006.2967 1008.0004 1026.5418 1069.7435 1087.3054 1103.3875 1112.8455 1155.1554 1158.0314 1159.2529 1189.3295 1197.8693 1204.9567 1208.5634 1234.7807 1260.4898 1273.0035 1294.5093 1299.1711 1314.9095 1328.9713 1374.4817 1378.3078 1385.6185 1405.2493 1408.2101 1439.5817 1469.1424 1490.9646 1496.7641 1598.9857 1601.6838 1609.0564 1612.9288 1665.7710 2964.6968 2991.0330 2999.9198 3037.7246 3065.7026 3125.6725 3132.0512 3137.1804 3152.6449 3172.5157 3173.0969 3175.0243 3176.4984 3514.1217 4.3569 9.2042 8.0958 6.4506 4.4911 7.0937 3.0998 3.5852 7.5808 5.4840 3.8682 7.1866 6.0500 7.3060 6.6769 5.9599 5.1956 2.9556 3.0090 4.6020 4.4831 4.1090 1.8560 3.5013 2.7428 4.5862 4.1429 7.0750 6.1769 1.3752 3.2527 3.3208 3.3508 4.2565 2.4064 2.5515 1.2672 1.2600 2.2876 2.5934 1.8911 3.6162 1.3518 1.3987 1.3589 1.3588 2.8360 2.8440 2.2232 2.8703 2.6835 2.3584 1.3438 1.3983 1.4828 1.4873 1.3206 2.1588 2.0595 2.1067 2.9490 1.3409 1.5865 1.4395 1.2217 1.3004 1.3516 1.6520 2.4318 3.1604 5.3331 3.2610 2.6863 1.0858 1.1024 2.6094 2.5250 7.5567 7.4306 6.4278 6.3781 8.2036 1.0825 1.0611 1.0595 1.0984 1.1029 1.0901 1.0898 1.0895 1.0883 1.0951 1.0955 1.0958 1.0967 1.0639 0.0005 0.0030 0.0060 0.0059 0.0058 0.0161 0.0156 0.0393 0.1086 0.1044 0.0890 0.2077 0.2392 0.4427 0.4548 0.4987 0.4734 0.2948 0.3022 0.4899 0.5768 0.5642 0.2799 0.5665 0.4800 0.8691 0.8738 1.6392 1.4537 0.3320 0.8936 1.0233 1.0627 1.4839 0.8933 0.9916 0.5016 0.4997 0.9263 1.0901 0.8030 1.6924 0.7135 0.7427 0.7406 0.7415 1.6765 1.6968 1.3309 1.7821 1.8093 1.6427 0.9639 1.0203 1.1658 1.1752 1.0456 1.7992 1.7411 1.8022 2.5378 1.2045 1.4851 1.3744 1.2062 1.2932 1.3768 1.7190 2.7068 3.5374 6.0328 3.7941 3.1386 1.3258 1.4019 3.4177 3.3329 11.3834 11.2312 9.8052 9.7762 13.4117 5.6059 5.5928 5.6177 5.9720 6.1072 6.2747 6.2990 6.3178 6.3732 6.4941 6.4986 6.5085 6.5198 7.7411 0.4294 0.8885 0.1951 0.1791 0.1478 0.4826 0.1884 0.2858 0.2241 1.8826 2.5534 0.5567 0.5692 0.9276 0.2719 1.7499 0.1671 0.3141 0.5471 9.5661 18.6446 1.9189 42.5867 22.9457 72.3356 7.5808 7.1625 0.1162 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