Gaussian 09 GINC-KIMIK2034 CBGUSER 000131390 EM64L-G09RevD.01 16-Jul-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 242.13740639999986 0 1 AuxInfo=1/0/N:16,13,9,14,12,15,7,8,11,10,18,17,1,2,6,5,3,4/E:(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,18.1/rA:30FFOO1NNC3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s5s7;s8;s10;s14;s13s15;s3s4s11;s1s2s15;s9;s9;s11;s12;s5;s13;s14;s16;s6;s6;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13487.inp" -scrdir="/scratch/" chk=000131390.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 000131390 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 18 18 18 17 30 17 10 12 23 11 27 28 8 9 12 10 13 11 19 20 14 17 21 22 16 24 15 25 16 18 26 29 1.3658 1.3658 1.3589 0.981 1.2246 1.3767 1.369 1.0106 1.4653 1.0196 1.0199 1.4229 1.4769 1.3759 1.3967 1.409 1.5464 1.0988 1.0988 1.3994 1.5196 1.096 1.0811 1.3997 1.086 1.3977 1.0853 1.3935 1.4931 1.0874 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 12 11 11 27 8 8 9 7 7 10 7 7 7 11 11 19 5 5 8 6 6 6 9 9 17 5 5 7 8 8 16 10 10 15 14 14 16 13 13 15 3 3 4 1 1 1 2 2 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 30 12 23 23 27 28 28 9 12 12 10 13 13 11 19 20 19 20 20 8 14 14 9 17 21 17 21 21 7 22 22 16 24 24 15 25 25 16 18 18 15 26 26 4 11 11 2 15 29 15 29 29 111.8581 110.1785 124.8569 124.9646 109.3021 109.7632 105.6973 126.5249 107.7193 125.7557 107.0633 134.1689 118.7678 114.3382 108.9524 109.0178 108.8987 109.6476 105.6221 107.1096 130.2391 122.6513 110.3797 106.7134 108.463 110.9584 111.2566 108.9277 107.9293 120.4635 131.6072 119.2077 121.1263 119.6647 117.5629 120.7848 121.6521 121.0366 119.3907 119.5727 120.7738 118.7068 120.5188 122.6365 112.2276 125.123 105.0757 113.484 107.3987 113.4801 107.394 109.6295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 12 12 23 23 10 10 23 23 27 27 27 28 28 28 9 9 12 12 8 8 8 12 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 19 19 19 20 20 20 5 5 8 8 6 6 9 9 21 21 8 8 24 24 10 10 25 25 14 14 18 18 14 14 14 16 16 16 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 10 10 10 10 12 12 12 12 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 4 11 8 14 8 14 7 22 7 22 9 17 21 9 17 21 10 13 10 13 11 19 20 11 19 20 5 22 5 22 5 14 5 14 16 24 16 24 6 17 21 6 17 21 6 17 21 15 25 15 25 3 4 3 4 3 4 15 26 15 26 16 18 16 18 13 26 13 26 1 2 29 1 2 29 -0.8097 -179.5633 -0.0061 -179.993 -179.9907 0.0224 0.0103 -179.9582 179.9948 0.0264 60.3983 -178.941 -61.7271 -55.0979 65.5628 -177.2233 -179.9725 0.0265 0.0065 -179.9945 -90.0262 147.8878 33.0831 89.9984 -32.0875 -146.8922 -0.0102 179.9534 179.969 -0.0674 -0.0003 179.9878 -179.9995 -0.0114 179.9911 -0.4235 -0.0099 179.5754 -179.4564 62.4563 -58.9912 -57.3411 -175.4284 63.1242 57.7752 -60.312 178.2405 -179.9873 0.1764 0.0276 -179.8087 145.1798 -33.5369 -94.5305 86.7528 28.2737 -150.4429 0.0143 179.737 -179.5772 0.1456 -0.0229 -179.9919 179.8119 -0.157 0.0026 -179.7152 179.9714 0.2537 -30.0987 -149.9614 89.9743 149.9319 30.0692 -89.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7795 LenP2D= 25986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.23D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00291 0.00475 0.00675 0.01033 0.01474 0.01501 0.01587 0.01918 0.01991 0.02035 0.02050 0.02076 0.02102 0.02126 0.02195 0.02224 0.02301 0.02390 0.03679 0.04270 0.04455 0.04790 0.05133 0.05531 0.06402 0.06838 0.09543 0.10164 0.13363 0.14129 0.14748 0.15937 0.15990 0.16008 0.16014 0.16054 0.16098 0.16296 0.16885 0.18378 0.20980 0.22434 0.22479 0.23205 0.23667 0.24279 0.24664 0.24733 0.25104 0.25258 0.25906 0.26479 0.27367 0.29966 0.33216 0.33803 0.33871 0.34128 0.34388 0.34446 0.35182 0.35262 0.35357 0.35698 0.36021 0.38180 0.39533 0.39740 0.40717 0.41747 0.43724 0.44386 0.44843 0.45013 0.45763 0.45910 0.46592 0.47684 0.49038 0.50383 0.51182 0.51535 0.93376 RFO step: Lambda=-5.65209499D-09. 1 2 0.00043063 0.00000022 0.00000022 0.00000002 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 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 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 2.72699 2.74875 2.62596 1.88355 2.36907 2.64265 2.64731 1.92280 2.77342 1.93210 1.93635 2.74717 2.84786 2.64014 2.72691 2.68509 2.99525 2.09228 2.09250 2.65782 2.88057 2.08475 2.05792 2.65652 2.06940 2.66794 2.06846 2.69859 2.82639 2.07236 2.08589 1.91458 1.90434 2.18892 2.18991 2.00660 1.98673 1.98956 2.22003 1.85535 2.20750 1.87652 2.33359 2.07301 2.01778 1.92289 1.93451 1.84437 1.87031 1.86602 1.86890 2.27268 2.14159 1.98521 1.87096 1.92038 1.90228 1.89045 1.89263 1.91967 2.10999 2.25352 2.07505 2.10918 2.09896 2.04607 2.13686 2.10022 2.11503 2.09546 2.07250 2.11559 2.08635 2.08124 2.14308 1.96446 2.17524 1.82167 1.94452 1.87646 1.94265 1.85940 2.00758 -0.05205 3.06015 0.00093 -3.13354 3.13635 0.00188 -0.00057 3.13653 -3.13598 0.00111 1.02954 3.13359 -1.09487 -1.31113 0.79291 2.84764 3.11701 -0.03694 0.00060 3.12983 -1.53167 2.66255 0.60075 1.57987 -0.50910 -2.57090 -0.00003 -3.13665 -3.11668 0.02989 -0.00094 3.13419 -3.13234 0.00279 -3.12748 0.01596 0.00066 -3.13908 -3.10392 1.09291 -0.96299 -0.97251 -3.05887 1.16842 1.01299 -1.07337 -3.12926 3.13298 0.00082 -0.00052 -3.13268 2.36080 -0.81082 -1.76647 1.34509 0.28805 -2.88358 -0.00629 3.13967 3.13346 -0.00376 -0.00516 3.11452 3.12720 -0.03630 0.00878 -3.13717 -3.11119 0.02605 0.71643 -1.30903 2.85743 -2.44655 1.81119 -0.30554 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00017 0.00021 -0.00010 -0.00013 -0.00009 0.00004 0.00006 -0.00004 -0.00003 -0.00014 -0.00014 -0.00015 -0.00004 -0.00004 -0.00006 0.00004 -0.00002 -0.00004 -0.00010 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00005 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00013 0.00010 0.00011 0.00008 0.00007 0.00005 0.00000 -0.00005 -0.00001 -0.00006 0.00003 -0.00007 0.00001 -0.00008 -0.00002 0.00004 0.00008 0.00013 0.00113 0.00119 0.00110 0.00104 0.00110 0.00101 0.00002 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 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0.00001 -0.00002 0.00010 0.00000 0.00000 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00006 0.00008 0.00009 -0.00004 0.00000 0.00005 0.00000 -0.00002 0.00002 0.00008 0.00002 0.00000 -0.00006 -0.00004 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00006 0.00004 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00008 0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00006 -0.00005 -0.00002 -0.00003 0.00005 0.00007 -0.00002 -0.00011 -0.00017 0.00013 0.00003 -0.00003 -0.00014 -0.00010 -0.00002 0.00007 0.00015 0.00006 0.00001 0.00008 -0.00022 -0.00027 -0.00021 0.00010 0.00008 0.00006 0.00004 -0.00020 -0.00020 -0.00019 -0.00015 -0.00015 -0.00014 0.00002 -0.00007 -0.00002 -0.00011 -0.00012 -0.00002 -0.00010 0.00000 0.00000 -0.00002 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00005 -0.00007 -0.00004 0.00016 0.00013 0.00004 0.00001 0.00038 0.00033 0.00034 0.00028 0.00030 0.00024 0.00002 0.00000 0.00004 0.00001 -0.00004 -0.00009 -0.00002 -0.00006 0.00001 0.00004 0.00006 0.00009 0.00124 0.00128 0.00117 0.00120 0.00124 0.00113 2.72708 2.74869 2.62604 1.88355 2.36905 2.64265 2.64731 1.92280 2.77336 1.93208 1.93633 2.74717 2.84783 2.64013 2.72692 2.68507 2.99535 2.09228 2.09250 2.65781 2.88053 2.08474 2.05792 2.65653 2.06940 2.66796 2.06846 2.69857 2.82637 2.07236 2.08588 1.91455 1.90434 2.18893 2.18990 2.00666 1.98681 1.98965 2.21999 1.85535 2.20755 1.87652 2.33357 2.07303 2.01786 1.92290 1.93451 1.84431 1.87027 1.86600 1.86889 2.27269 2.14158 1.98516 1.87103 1.92042 1.90222 1.89045 1.89264 1.91968 2.10998 2.25352 2.07504 2.10917 2.09897 2.04607 2.13686 2.10022 2.11504 2.09538 2.07257 2.11559 2.08637 2.08122 2.14307 1.96441 2.17530 1.82162 1.94450 1.87644 1.94270 1.85947 2.00756 -0.05216 3.05999 0.00106 -3.13351 3.13631 0.00174 -0.00067 3.13651 -3.13591 0.00126 1.02961 3.13360 -1.09479 -1.31135 0.79264 2.84743 3.11712 -0.03686 0.00066 3.12986 -1.53187 2.66236 0.60056 1.57972 -0.50924 -2.57104 -0.00001 -3.13672 -3.11670 0.02977 -0.00106 3.13416 -3.13243 0.00279 -3.12748 0.01594 0.00063 -3.13913 -3.10395 1.09287 -0.96299 -0.97250 -3.05887 1.16845 1.01294 -1.07343 -3.12930 3.13313 0.00095 -0.00048 -3.13266 2.36118 -0.81050 -1.76614 1.34537 0.28835 -2.88334 -0.00627 3.13967 3.13350 -0.00375 -0.00521 3.11443 3.12718 -0.03637 0.00879 -3.13713 -3.11113 0.02614 0.71767 -1.30775 2.85860 -2.44535 1.81242 -0.30442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002973 0.000431 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267071e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 12 13 13 14 14 15 15 16 18 18 18 17 30 17 10 12 23 11 27 28 8 9 12 10 13 11 19 20 14 17 21 22 16 24 15 25 16 18 26 29 1.4431 1.4546 1.3896 0.9967 1.2537 1.3984 1.4009 1.0175 1.4676 1.0224 1.0247 1.4537 1.507 1.3971 1.443 1.4209 1.585 1.1072 1.1073 1.4065 1.5243 1.1032 1.089 1.4058 1.0951 1.4118 1.0946 1.428 1.4957 1.0966 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 10 10 12 11 11 27 8 8 9 7 7 10 7 7 7 11 11 19 5 5 8 6 6 6 9 9 17 5 5 7 8 8 16 10 10 15 14 14 16 13 13 15 3 3 4 1 1 1 2 2 15 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 30 12 23 23 27 28 28 9 12 12 10 13 13 11 19 20 19 20 20 8 14 14 9 17 21 17 21 21 7 22 22 16 24 24 15 25 25 16 18 18 15 26 26 4 11 11 2 15 29 15 29 29 109.6974 109.1108 125.4158 125.4724 114.9696 113.8311 113.9933 127.1983 106.3038 126.4806 107.5167 133.705 118.7748 115.61 110.1733 110.8393 105.6744 107.1607 106.9148 107.0798 130.2148 122.7041 113.744 107.1984 110.0296 108.9924 108.3151 108.4397 109.9889 120.8935 129.117 118.8917 120.8469 120.2613 117.2312 122.4329 120.3337 121.1823 120.0608 118.7453 121.2142 119.5389 119.2464 122.7892 112.5551 124.6323 104.3739 111.4126 107.5134 111.3058 106.5355 115.0257 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 12 12 23 23 10 10 23 23 27 27 27 28 28 28 9 9 12 12 8 8 8 12 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 19 19 19 20 20 20 5 5 8 8 6 6 9 9 21 21 8 8 24 24 10 10 25 25 14 14 18 18 14 14 14 16 16 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 10 10 10 10 12 12 12 12 11 11 11 11 11 11 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 11 11 11 11 11 14 14 14 14 17 17 17 17 17 17 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 4 11 8 14 8 14 7 22 7 22 9 17 21 9 17 21 10 13 10 13 11 19 20 11 19 20 5 22 5 22 5 14 5 14 16 24 16 24 6 17 21 6 17 21 6 17 21 15 25 15 25 3 4 3 4 3 4 15 26 15 26 16 18 16 18 13 26 13 26 1 2 29 1 2 -2.982 175.3338 0.0533 -179.5384 179.6995 0.1078 -0.0326 179.7097 -179.6785 0.0637 58.9884 179.5412 -62.7314 -75.1222 45.4306 163.158 178.5917 -2.1167 0.0343 179.3259 -87.7579 152.553 34.4205 90.52 -29.1691 -147.3016 -0.0019 -179.7168 -178.5727 1.7123 -0.0538 179.5756 -179.4696 0.1598 -179.1916 0.9145 0.0377 -179.8562 -177.8418 62.6189 -55.175 -55.7209 -175.2602 66.9458 58.0399 -61.4994 -179.2934 179.5063 0.047 -0.0298 -179.4891 135.2639 -46.4568 -101.2115 77.0677 16.5038 -165.217 -0.3603 179.8898 179.5343 -0.2156 -0.2959 178.4488 179.1754 -2.08 0.5029 -179.7465 -178.258 1.4927 41.0481 -75.0018 163.7187 -140.1768 103.7733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.13740639999986 AuxInfo=1/0/N:16,13,9,14,12,15,7,8,11,10,18,17,1,2,6,5,3,4/E:(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,18.1/rA:30FFOO1NNC3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s5s7;s8;s10;s14;s13s15;s3s4s11;s1s2s15;s9;s9;s11;s12;s5;s13;s14;s16;s6;s6;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168197 0.000000 6.783443 6.479082 0.000000 7.839452 6.969105 2.267432 0.000000 5.203439 6.049360 4.424908 5.781984 0.000000 9.506612 9.047854 3.532376 2.761945 5.871936 0.000000 6.298880 6.405422 3.224366 3.921964 2.219670 3.807643 0.000000 5.003025 4.991626 3.328587 4.008671 2.231016 4.755085 1.422914 0.000000 7.579368 7.396488 3.262811 3.261592 3.651367 2.473202 1.476889 2.589861 0.000000 4.170555 4.741384 4.113343 5.246330 1.376720 5.927477 2.267522 1.396670 3.703255 0.000000 8.166260 7.885606 2.391221 2.439275 4.504897 1.465332 2.540663 3.473048 1.546390 4.555049 0.000000 6.374318 6.923697 3.966847 5.121497 1.369011 4.702334 1.375879 2.260405 2.539486 2.251626 3.427450 0.000000 4.776315 4.174932 3.546712 3.650166 3.557541 5.079072 2.608380 1.408951 3.288366 2.414522 3.984733 3.655087 0.000000 2.798053 3.620777 4.942559 6.051291 2.518447 7.138715 3.611744 2.453132 4.987917 1.399364 5.772668 3.621611 2.830305 0.000000 2.391641 2.391632 5.069055 5.796669 3.723060 7.331421 4.193975 2.800380 5.355756 2.392075 6.067014 4.597211 2.428336 1.397743 0.000000 3.618265 2.799307 4.458296 4.705828 4.121664 6.433138 3.812553 2.422574 4.666925 2.764121 5.314313 4.612689 1.399669 2.429818 1.393504 0.000000 7.494212 6.963989 1.358892 1.224624 4.833244 2.395201 3.056261 3.382010 2.526150 4.506810 1.519566 4.103855 3.453383 5.468045 5.487364 4.612818 0.000000 1.365757 1.365812 6.314774 7.019935 5.007020 8.758459 5.684039 4.293458 6.840729 3.765181 7.509128 6.011398 3.789299 2.496305 1.493121 2.494994 6.814065 0.000000 8.373695 8.326361 4.196193 4.201874 3.983610 2.692010 2.107788 3.403893 1.098828 4.325875 2.167829 2.705210 4.240071 5.672666 6.182798 5.591171 3.466631 7.670542 0.000000 7.636539 7.189111 3.734506 3.096581 4.280147 2.707010 2.108621 2.754694 1.098832 4.043201 2.177482 3.351573 3.018470 5.177555 5.295238 4.398296 2.771019 6.731414 1.750759 0.000000 8.369539 8.326993 2.463326 3.246390 4.386443 2.089373 2.820018 3.876534 2.195744 4.697689 1.095951 3.283660 4.628389 5.954141 6.442226 5.883943 2.142568 7.875727 2.540130 3.094832 0.000000 7.307869 7.973340 4.563751 5.758486 2.131634 4.851253 2.244421 3.326713 2.982402 3.266273 3.726783 1.081149 4.705647 4.588072 5.643719 5.693628 4.670458 7.029255 2.781788 3.917461 3.350382 0.000000 5.289408 6.462620 5.216279 6.731225 1.010576 6.744329 3.192604 3.205862 4.579917 2.122954 5.381758 2.116867 4.474638 2.868224 4.222471 4.863820 5.741565 5.324994 4.796926 5.253826 5.131478 2.498426 0.000000 5.719320 4.815349 3.522854 2.954092 4.409619 4.537760 2.963178 2.178613 3.132458 3.409103 3.689251 4.225975 1.085971 3.916085 3.406860 2.154756 3.066999 4.649115 4.118393 2.584218 4.528276 5.197797 5.378402 0.000000 2.530398 3.975163 5.761132 7.055396 2.846654 8.047534 4.429110 3.432277 5.868380 2.165829 6.646844 4.145031 3.915569 1.085329 2.173421 3.420339 6.403042 2.726251 6.462227 6.145954 6.706950 4.976044 2.806722 5.001386 0.000000 3.956369 2.511934 5.020754 4.915761 5.206595 6.924281 4.730843 3.402567 5.392442 3.851491 5.942793 5.640283 2.145607 3.415423 2.159466 1.087400 5.079570 2.706905 6.348954 4.963942 6.610131 6.717623 5.948532 2.459472 4.322061 0.000000 10.084357 9.755396 4.326294 3.758799 6.036615 1.019613 4.047860 5.188716 2.670009 6.280414 2.043169 4.753594 5.684461 7.574237 7.894488 7.072207 3.295365 9.357792 2.453708 3.005194 2.383086 4.701628 6.848032 5.213720 8.432196 7.633159 0.000000 9.532140 8.881069 3.944432 2.592173 6.216366 1.019915 4.031445 4.806832 2.635687 6.097661 2.048930 5.110423 4.896287 7.235568 7.268697 6.235643 2.633157 8.661394 2.932016 2.433142 2.940923 5.389134 7.149077 4.183050 8.209833 6.606522 1.625592 0.000000 1.989268 1.989255 7.157892 7.697654 5.438329 9.316704 6.138165 4.773579 7.279968 4.243114 8.115095 6.447927 4.264744 3.005123 2.127283 3.004404 7.528412 1.094501 8.032160 7.080812 8.539389 7.448471 5.717781 5.080317 3.136744 3.117909 9.859070 9.150651 0.000000 6.541827 6.057202 0.980992 2.387671 5.008905 4.267898 3.968631 3.765614 4.084832 4.490578 3.264067 4.746785 3.677473 5.075844 4.990987 4.346793 1.949759 6.083276 5.078844 4.393311 3.421453 5.426691 5.773992 3.629547 5.890805 4.751181 5.143073 4.554097 6.991216 0.000000 0.8083205 0.2273791 0.1947928 -13.97977 -10.05381 -10.03329 -9.94720 -9.94255 -9.93763 -9.91902 -9.91636 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5.523496 2.156894 4.549485 2.906492 4.272481 4.929500 5.865090 5.390297 4.914129 5.391896 5.194341 2.552703 0.000000 5.759752 5.458524 3.611190 2.766638 4.479463 4.661487 2.988932 2.194028 3.180186 3.468195 3.746984 4.260586 1.095078 3.982552 3.460352 2.174156 3.063571 4.689554 4.198331 2.665493 4.528007 5.226957 5.458498 0.000000 2.618921 3.150788 5.990177 7.050447 2.899977 8.229077 4.530746 3.501688 6.000076 2.197162 6.804647 4.218729 3.982005 1.094582 2.179963 3.464803 6.526052 2.736563 6.626184 6.320609 6.775484 5.070901 2.875125 5.076922 0.000000 3.943972 3.550719 5.152113 4.804699 5.267157 7.078067 4.786652 3.429898 5.478363 3.891352 6.040638 5.686378 2.167698 3.456564 2.184523 1.096647 5.129040 2.706578 6.470060 5.089480 6.634663 6.769276 6.021533 2.498307 4.355930 0.000000 10.450851 10.088705 4.372771 3.847905 6.283344 1.022425 4.235865 5.393738 2.831434 6.523875 2.113331 4.968775 5.878181 7.817992 8.122518 7.267960 3.346795 9.574941 2.582482 3.123531 2.497638 4.882673 7.093389 5.384157 8.703178 7.838998 0.000000 9.946613 9.432507 3.852338 2.516875 6.550868 1.024671 4.324911 5.096898 2.938509 6.420973 2.102170 5.418624 5.160527 7.547181 7.553244 6.484607 2.554055 8.918225 3.246804 2.753863 2.986265 5.665100 7.480876 4.425931 8.541389 6.852835 1.716774 0.000000 2.063853 2.061091 6.915750 7.070271 5.934075 9.233189 6.332852 4.881841 7.373744 4.600145 8.040292 6.819683 4.083174 3.459414 2.202762 2.683015 7.200943 1.103806 8.282134 7.155373 8.441211 7.883312 6.359084 4.765466 3.796532 2.421204 9.947269 9.129631 0.000000 7.348564 6.029285 0.996732 2.407795 5.151775 4.271309 4.040149 3.813874 4.121511 4.597079 3.291330 4.859107 3.686712 5.182506 5.057549 4.364931 1.964213 6.120978 5.106625 4.407008 3.427207 5.548131 5.940868 3.595421 6.028639 4.758154 5.196641 4.428281 6.485948 0.000000 0.8314543 0.2137063 0.1880160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7759 LenP2D= 25723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -922.695224916219 -922.700489528079 -0.005264611859 -922.914359410677 -0.213869882598 -922.880807400525 0.033552010152 -923.007226805309 -0.126419404784 -923.014878296269 -0.007651490961 -923.015803313296 -0.000925017026 -923.016009346831 -0.000206033536 -923.016016425713 -0.000007078881 -923.016138006888 -0.000121581175 -923.016137993125 0.000000013763 -923.016138315984 -0.000000322859 -923.016138422267 -0.000000106284 -923.016138445404 -0.000000023137 -923.016138448730 -0.000000003326 -923.016138448830 -0.000000000100 -923.016138448832 -0.000000000002 -923.016138448808 0.000000000024 -923.016138449 18 9.201372033660e+02 -4.805783181574e+03 1.642084554854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.89670878e-01 2.21970187e+00 3.93469886e-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 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.020817817 0.028971591 -0.041939602 -0.000224471 -0.053843934 0.000131130 0.006610581 0.017519156 -0.020726436 -0.000001596 -0.034913456 0.023321502 0.022025478 0.021661449 -0.014606213 -0.011085139 0.000953291 0.002153055 -0.016890778 -0.001341818 0.008452868 -0.006952661 -0.019512861 0.009869030 0.003868055 0.004527092 0.002573562 0.024074440 0.007957930 -0.008124700 -0.005235576 -0.005518131 0.004111550 -0.010151997 0.006625917 -0.001187070 -0.000448263 -0.004648370 0.003751898 0.002113438 0.007323672 -0.001729185 0.008329619 0.006904997 -0.017335617 -0.017614405 -0.014015764 0.012328278 -0.009423457 0.023311589 -0.005457929 -0.013112641 0.023014785 0.040198848 -0.007186576 0.002247658 -0.000617366 -0.002516940 -0.006999248 0.003397812 0.002969700 0.003593131 -0.002962710 -0.005315531 0.001982748 0.000430969 0.003270663 0.004743875 -0.002985098 -0.004605770 -0.004303956 0.002074415 0.006034213 0.002100042 -0.003613594 0.003031409 -0.004367716 0.000088332 -0.009543827 0.008408318 -0.002609335 0.001664977 -0.013968807 0.003995347 0.008910458 0.001952794 0.008526377 0.006588780 -0.010365971 -0.001510116 0.053843934 0.013674277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -923.041150057753 -923.041162475563 -0.000012417811 -923.041162336946 0.000000138618 -923.041162598054 -0.000000261109 -923.041162598662 -0.000000000608 -923.041162615305 -0.000000016644 -923.041162615553 -0.000000000247 -923.041162615556 -0.000000000003 -923.041162615603 -0.000000000047 -923.041162616 9 9.187941401035e+02 -4.757407922217e+03 1.618842981198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 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 -24.264958 -24.258368 -18.818516 -18.773152 -14.057382 -13.984459 -10.053429 -10.042566 -9.956215 -9.952858 -9.946943 -9.925835 -9.922345 -9.918540 -9.917015 -9.915492 -9.915020 -9.913725 -1.110260 -1.059484 -1.024741 -0.943755 -0.911938 -0.820705 -0.785549 -0.744033 -0.702624 -0.688130 -0.673136 -0.629927 -0.619595 -0.578100 -0.550708 -0.542361 -0.516031 -0.508304 -0.487547 -0.465768 -0.460994 -0.454706 -0.438549 -0.434156 -0.424169 -0.409677 -0.401320 -0.399106 -0.394909 -0.384297 -0.382875 -0.373867 -0.358246 -0.340947 -0.339385 -0.333520 -0.332078 -0.320077 -0.318220 -0.310421 -0.304254 -0.290019 -0.281680 -0.258525 -0.241575 -0.218263 -0.201340 -0.182552 -0.068035 -0.059174 -0.032247 0.001617 0.034400 0.039339 0.049220 0.057497 0.065813 0.088949 0.095979 0.103777 0.110419 0.113443 0.120460 0.127016 0.135377 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0.14810 0.18393 0.22128 1.17435 0.81400 0.74872 0.56608 0.92546 0.89010 0.80551 0.12635 0.12628 0.22372 1.17430 0.81403 0.74390 0.57745 0.91772 0.89958 0.81930 0.12577 0.15221 0.22815 1.17430 0.81408 0.75471 0.38049 0.88078 0.89572 0.84605 -0.17676 -0.15129 0.10713 1.17437 0.81406 0.74756 0.56933 0.91050 0.89585 0.80961 0.11633 0.19882 0.22610 1.17470 0.81386 0.81441 0.24097 0.76459 0.88175 0.76895 0.14929 0.12575 0.07615 1.17476 0.81380 0.78656 0.58997 0.85313 0.80198 0.73478 0.09892 0.12671 0.10730 0.51232 0.27427 0.51016 0.25862 0.51404 0.22941 0.51435 0.21615 0.49234 0.19374 0.51313 0.22601 0.51103 0.22516 0.51475 0.25548 0.50172 0.22592 0.49430 0.21082 0.51600 0.28357 0.47140 0.14720 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 F F O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.208568 -0.206645 -0.399870 -0.249708 -0.411607 -0.576600 0.418984 0.112493 -0.598177 0.265606 -0.169387 -0.425592 -0.400563 -0.452410 0.474791 -0.462521 0.189571 -0.087902 0.213410 0.231226 0.256550 0.269507 0.313915 0.260861 0.263812 0.229764 0.272359 0.294879 0.200426 0.381398 0.00000 -1.13408421e+00 1.35504382e+00 2.42126213e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8826 3.4442 0.6154 4.5332 -118.0064 -90.9797 -103.6498 -11.4097 -1.2962 -6.7088 -13.7944 13.2322 0.5622 -11.4097 -1.2962 -6.7088 -94.6514 28.1027 -11.8402 25.8678 25.1964 54.4453 -0.3413 -14.0796 -33.8638 -21.6847 -5522.9216 -1103.1091 -447.6991 -339.2510 -70.5570 -126.2631 -30.1163 12.1706 15.0295 -1035.2971 -918.5425 -241.0041 -85.4343 32.7641 -11.2520 0 -923.0411626 4.51E-9 8.763E-6 -10.2557853,9.8378344,0.4179509,-8.4828596,-0.9636829,-4.987847 C01 [X(C12H12F2N2O2)] -1.1340842 1.3550438 0.2421262 @ 0.000007666 0.000004401 0.000002576 0.000002609 -0.000001233 0.000004094 0.000005758 0.000002761 -0.000017869 -0.000003071 0.000012971 -0.000011124 -0.000001768 -0.000006040 -0.000013745 0.000000426 0.000008872 0.000004359 -0.000004616 0.000009934 -0.000001378 -0.000003357 -0.000012401 0.000006249 0.000017453 0.000003920 -0.000002338 0.000019287 0.000007016 0.000001689 -0.000011871 -0.000008079 -0.000013219 0.000003935 -0.000003161 0.000005448 -0.000013691 0.000007135 -0.000004241 -0.000007226 0.000008249 -0.000005586 -0.000002486 -0.000033385 0.000023281 0.000006877 0.000009055 -0.000003109 -0.000010716 -0.000009019 0.000035552 -0.000014757 -0.000009122 -0.000012621 -0.000000065 0.000001356 -0.000001363 -0.000000923 0.000002147 0.000000842 0.000000873 -0.000000384 -0.000001315 0.000003618 -0.000000290 -0.000004287 0.000002603 -0.000000585 -0.000000913 -0.000000208 0.000001643 0.000002838 0.000004122 -0.000002500 0.000002760 -0.000000167 -0.000000158 0.000001936 0.000002839 0.000003234 -0.000002005 -0.000001352 0.000003433 -0.000002773 -0.000003088 0.000000571 0.000003250 0.000001297 -0.000000341 0.000003011 242.13740639999986 AuxInfo=1/0/N:16,13,9,14,12,15,7,8,11,10,18,17,1,2,6,5,3,4/E:(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,18.1/rA:30FFOO1NNC3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s5s7;s8;s10;s14;s13s15;s3s4s11;s1s2s15;s9;s9;s11;s12;s5;s13;s14;s16;s6;s6;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000131390 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12F2N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 242.13740639999986 0 1 AuxInfo=1/0/N:16,13,9,14,12,15,7,8,11,10,18,17,1,2,6,5,3,4/E:(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,18.1/rA:30FFOO1NNC3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s5s7;s8;s10;s14;s13s15;s3s4s11;s1s2s15;s9;s9;s11;s12;s5;s13;s14;s16;s6;s6;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11097.inp" -scrdir="/scratch/" chk=000131390-Freq.chk nprocshared=8 mem=21GB #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 000131390 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 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000129 0.000034 0.039769 0.011783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.511304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1296.7296482649 204 480 204 66 66 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 30 30 30 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 0 242.13740639999986 AuxInfo=1/0/N:16,13,9,14,12,15,7,8,11,10,18,17,1,2,6,5,3,4/E:(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,18.1/rA:30FFOO1NNC3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s5s7;s8;s10;s14;s13s15;s3s4s11;s1s2s15;s9;s9;s11;s12;s5;s13;s14;s16;s6;s6;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.289190 0.000000 7.582715 6.488857 0.000000 8.139781 7.288946 2.321526 0.000000 5.299207 5.555736 4.642345 5.793893 0.000000 9.868725 9.355627 3.517842 2.858316 6.025218 0.000000 6.397026 6.393421 3.377825 3.857977 2.291829 3.910778 0.000000 5.068017 5.030220 3.487389 3.912817 2.285446 4.881562 1.453739 0.000000 7.698049 7.591649 3.355923 3.192996 3.751649 2.557251 1.507023 2.652076 0.000000 4.236634 4.401531 4.317760 5.216744 1.398428 6.084643 2.336332 1.443017 3.804316 0.000000 8.545608 8.027961 2.424777 2.463190 4.642791 1.467631 2.616937 3.561677 1.585017 4.684428 0.000000 6.466058 6.611234 4.144399 5.110726 1.400895 4.820562 1.397101 2.281575 2.593572 2.280543 3.531455 0.000000 4.818788 4.609221 3.681057 3.511173 3.620430 5.211394 2.643238 1.420886 3.351337 2.464787 4.065459 3.688298 0.000000 2.876316 3.151656 5.147087 6.018079 2.544312 7.299677 3.684568 2.500710 5.093978 1.406459 5.903347 3.659919 2.887564 0.000000 2.428038 2.435929 5.245521 5.729131 3.759194 7.486834 4.256052 2.832442 5.451690 2.405941 6.182182 4.634120 2.469042 1.411814 0.000000 3.646415 3.400176 4.597889 4.585430 4.171541 6.567244 3.852815 2.434184 4.735916 2.794923 5.399881 4.643584 1.405769 2.473910 1.428031 0.000000 7.984765 7.155850 1.389598 1.253657 4.944721 2.408422 3.096636 3.424060 2.531494 4.600564 1.524332 4.179171 3.481692 5.565207 5.563601 4.652612 0.000000 1.443062 1.454575 6.462466 6.934327 5.053761 8.900800 5.750099 4.327229 6.935302 3.787070 7.612599 6.059147 3.819326 2.519068 1.495662 2.516070 6.872386 0.000000 8.444029 8.505664 4.261530 4.141334 4.102093 2.730206 2.155881 3.495332 1.107188 4.453133 2.164809 2.774676 4.335320 5.808662 6.312362 5.694760 3.455700 7.804772 0.000000 7.685024 7.656437 3.817637 2.951122 4.416076 2.771783 2.164377 2.856973 1.107303 4.188162 2.184969 3.427976 3.121636 5.331901 5.439641 4.509264 2.745743 6.873467 1.779154 0.000000 8.760402 8.177433 2.440689 3.306517 4.441379 2.116621 2.826737 3.883405 2.197338 4.735741 1.103200 3.323605 4.635824 5.991745 6.467981 5.891596 2.145802 7.890855 2.517023 3.087489 0.000000 7.421591 7.603439 4.725774 5.760759 2.171414 4.934934 2.248914 3.351097 3.002806 3.306811 3.806598 1.089006 4.739838 4.641426 5.693401 5.731487 4.737269 7.093385 2.800517 3.954315 3.391618 0.000000 5.414624 5.790784 5.444156 6.762543 1.017504 6.895127 3.268342 3.270347 4.681881 2.154084 5.523496 2.156894 4.549484 2.906491 4.272481 4.929501 5.865089 5.390297 4.914129 5.391896 5.194341 2.552703 0.000000 5.759752 5.458524 3.611190 2.766638 4.479463 4.661487 2.988932 2.194028 3.180186 3.468195 3.746984 4.260586 1.095079 3.982552 3.460353 2.174156 3.063571 4.689553 4.198331 2.665493 4.528008 5.226958 5.458498 0.000000 2.618921 3.150788 5.990176 7.050446 2.899977 8.229076 4.530746 3.501688 6.000076 2.197162 6.804646 4.218729 3.982004 1.094582 2.179962 3.464803 6.526052 2.736563 6.626183 6.320608 6.775485 5.070900 2.875125 5.076922 0.000000 3.943972 3.550719 5.152113 4.804699 5.267157 7.078067 4.786652 3.429898 5.478363 3.891353 6.040638 5.686379 2.167699 3.456564 2.184524 1.096647 5.129041 2.706578 6.470060 5.089481 6.634664 6.769276 6.021533 2.498307 4.355930 0.000000 10.450851 10.088705 4.372772 3.847906 6.283344 1.022426 4.235865 5.393738 2.831434 6.523876 2.113331 4.968774 5.878182 7.817992 8.122519 7.267961 3.346796 9.574941 2.582483 3.123532 2.497637 4.882673 7.093389 5.384158 8.703178 7.838999 0.000000 9.946613 9.432507 3.852338 2.516876 6.550868 1.024671 4.324911 5.096898 2.938509 6.420974 2.102170 5.418625 5.160527 7.547181 7.553245 6.484608 2.554056 8.918225 3.246804 2.753864 2.986266 5.665100 7.480877 4.425932 8.541389 6.852836 1.716774 0.000000 2.063853 2.061091 6.915750 7.070271 5.934075 9.233189 6.332852 4.881842 7.373744 4.600146 8.040292 6.819684 4.083174 3.459414 2.202762 2.683014 7.200943 1.103806 8.282134 7.155373 8.441211 7.883313 6.359084 4.765466 3.796532 2.421204 9.947270 9.129632 0.000000 7.348564 6.029284 0.996732 2.407795 5.151774 4.271309 4.040149 3.813874 4.121512 4.597079 3.291331 4.859107 3.686712 5.182506 5.057550 4.364932 1.964213 6.120978 5.106625 4.407009 3.427208 5.548132 5.940868 3.595421 6.028639 4.758155 5.196642 4.428282 6.485948 0.000000 C12H12F2N2O2 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 0 242.13740639999986 AuxInfo=1/0/N:16,13,9,14,12,15,7,8,11,10,18,17,1,2,6,5,3,4/E:(13,14)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,8.3,10.3,12.3,18.1/rA:30FFOO1NNC3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s7;s7;s5s8;s6s9;s5s7;s8;s10;s14;s13s15;s3s4s11;s1s2s15;s9;s9;s11;s12;s5;s13;s14;s16;s6;s6;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8314544 0.2137063 0.1880160 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= 8778 NPrTT= 45564 LenC2= 7759 LenP2D= 25723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -922.734602180502 -922.709049412988 0.025552767514 -922.929046371987 -0.219996958999 -922.914662936603 0.014383435385 -923.027309284225 -0.112646347622 -923.039826336916 -0.012517052691 -923.040691745541 -0.000865408625 -923.040989928743 -0.000298183201 -923.041003200262 -0.000013271519 -923.041177706003 -0.000174505741 -923.041177320014 0.000000385989 -923.041178149061 -0.000000829048 -923.041178257523 -0.000000108462 -923.041178298579 -0.000000041056 -923.041178304353 -0.000000005774 -923.041178304526 -0.000000000173 -923.041178304580 -0.000000000055 -923.041178304590 -0.000000000010 -923.041178305 18 9.187940635744e+02 -4.757407739045e+03 1.618842848901e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078615. IVT= 146650 IEndB= 146650 NGot= 2818572288 MDV= 2599801134 LenX= 2599801134 LenY= 2599759077 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 2818571780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.79D-15 1.08D-09 XBig12= 3.67D+02 1.21D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.79D-15 1.08D-09 XBig12= 9.21D+01 1.69D+00. 90 vectors produced by pass 2 Test12= 9.79D-15 1.08D-09 XBig12= 7.01D-01 8.39D-02. 90 vectors produced by pass 3 Test12= 9.79D-15 1.08D-09 XBig12= 3.50D-04 1.54D-03. 73 vectors produced by pass 4 Test12= 9.79D-15 1.08D-09 XBig12= 4.90D-08 1.68D-05. 9 vectors produced by pass 5 Test12= 9.79D-15 1.08D-09 XBig12= 3.13D-12 1.10D-07. 3 vectors produced by pass 6 Test12= 9.79D-15 1.08D-09 XBig12= 1.02D-15 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 445 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.486 20.119 152.735 -11.439 21.316 99.767 340.879 45.002 328.051 -29.842 80.944 192.909 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1472.100S 2017-07-16T14:04:24.000+02:00 -24.26496 -24.25837 -18.81851 -18.77315 -14.05739 -13.98446 -10.05343 -10.04256 -9.95621 -9.95286 -9.94694 -9.92584 -9.92235 -9.91855 -9.91701 -9.91550 -9.91502 -9.91374 -1.11026 -1.05949 -1.02474 -0.94375 -0.91194 -0.82070 -0.78555 -0.74403 -0.70263 -0.68813 -0.67314 -0.62993 -0.61960 -0.57810 -0.55071 -0.54236 -0.51603 -0.50831 -0.48755 -0.46577 -0.46100 -0.45471 -0.43855 -0.43416 -0.42417 -0.40968 -0.40132 -0.39911 -0.39491 -0.38430 -0.38288 -0.37387 -0.35824 -0.34095 -0.33938 -0.33352 -0.33208 -0.32008 -0.31822 -0.31042 -0.30426 -0.29002 -0.28168 -0.25853 -0.24157 -0.21826 -0.20134 -0.18255 -0.06804 -0.05917 -0.03225 0.00162 0.03440 0.03934 0.04922 0.05750 0.06581 0.08894 0.09597 0.10377 0.11042 0.11344 0.12046 0.12702 0.13537 0.14637 0.15555 0.16278 0.16557 0.17504 0.17778 0.18298 0.19021 0.19999 0.20132 0.22087 0.23425 0.24630 0.25176 0.25894 0.26626 0.27504 0.28743 0.30322 0.31456 0.31736 0.32548 0.32941 0.33229 0.34245 0.35530 0.36129 0.36838 0.36995 0.37564 0.38474 0.39163 0.39531 0.40736 0.41074 0.42143 0.42939 0.44399 0.44876 0.45960 0.46918 0.47956 0.48552 0.48912 0.51228 0.51343 0.54549 0.55365 0.55803 0.58278 0.59123 0.60279 0.61092 0.62859 0.65211 0.66528 0.67176 0.68540 0.71816 0.74397 0.76560 0.77221 0.78756 0.79363 0.80932 0.81309 0.82118 0.82872 0.85937 0.87855 0.90174 0.90755 0.91681 0.92830 0.94069 0.95542 0.97472 0.98245 0.99699 1.00955 1.01057 1.02447 1.02968 1.06280 1.07949 1.11994 1.13004 1.14205 1.15182 1.18250 1.18405 1.21746 1.23650 1.29258 1.31034 1.36520 1.43796 1.46506 1.49349 1.64863 1.73586 1.74127 2.03253 22.27225 22.40227 22.46924 22.50753 22.57203 22.58451 22.59947 22.63727 22.65958 22.72842 22.74187 22.79288 31.47319 31.48552 41.46691 41.54387 52.90367 53.01267 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 F F O O N N C C C C C C C C C C C C H H H H H H H H H H H H -0.208569 -0.206643 -0.399855 -0.249694 -0.411619 -0.576611 0.418992 0.112323 -0.598065 0.265714 -0.169359 -0.425627 -0.400563 -0.452488 0.474818 -0.462499 0.189514 -0.087903 0.213396 0.231201 0.256566 0.269511 0.313921 0.260893 0.263833 0.229765 0.272356 0.294869 0.200424 0.381400 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 F F O O N N C C C C C C C C C C C C -0.208569 -0.206643 -0.018454 -0.249694 -0.097697 -0.009386 0.418992 0.112323 -0.153469 0.265714 0.087207 -0.156116 -0.139671 -0.188654 0.474818 -0.232735 0.189514 0.112521 0.00000 1.07438965e+00 1.40209086e+00 -2.46154955e-01 2.01485607e+02 2.01193526e+01 1.52735428e+02 -1.14385567e+01 2.13158173e+01 9.97667385e+01 0.0002 0.0004 0.0007 0.8777 5.7900 6.7974 17.5896 32.8215 42.8022 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5646 32.7580 42.7148 53.9829 66.1586 91.8499 136.6855 159.7589 193.4292 224.1576 233.6764 257.6013 287.1543 299.5517 338.0336 363.8489 395.1933 449.2211 452.2345 470.4276 485.6254 531.3195 549.6552 580.4091 589.2000 600.2980 617.9428 639.4841 640.0486 716.9726 734.8673 751.1695 766.6198 774.9415 811.6003 822.1560 828.2301 878.9671 902.3592 938.2586 949.7716 954.3101 966.3883 976.9449 1056.9034 1064.3354 1101.2116 1105.9271 1134.1257 1160.2747 1170.0626 1187.9990 1245.7536 1251.9380 1267.0367 1280.6799 1285.5542 1296.9740 1314.2772 1343.6015 1356.7809 1398.3993 1407.3694 1416.3627 1462.1132 1469.1791 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