Gaussian 09 GINC-KIMIK2110 CBGUSER 000027130 EM64L-G09RevD.01 30-Apr-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 227.17230319999987 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,16,17,6,8,11,5,7,18,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.2,13.3,14.3,17.1/rA:39FNN1CCCC3CCCC2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s5;s3s4;s7;s7;s2;s2;s12;s13;s1s16s17;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13836.inp" -scrdir="/scratch/" chk=000027130.chk nprocshared=8 mem=21GB #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 000027130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 14 14 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 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 8 14 15 11 5 6 7 11 9 10 19 8 20 21 12 13 22 23 24 25 26 27 28 29 16 30 17 31 32 33 34 35 36 37 18 38 18 39 1.3395 1.4606 1.4631 1.4631 1.1611 1.5879 1.5712 1.547 1.4916 1.5406 1.5388 1.0978 1.5384 1.098 1.094 1.3678 1.3678 1.0967 1.0961 1.096 1.0947 1.0938 1.0941 1.0962 1.0936 1.3949 1.0825 1.3949 1.084 1.0958 1.0958 1.0961 1.094 1.0973 1.0962 1.3947 1.0861 1.3948 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 14 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 8 8 20 4 4 12 2 2 2 6 6 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 16 7 7 17 2 2 2 32 32 33 2 2 2 35 35 36 12 12 18 13 13 18 1 1 16 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 15 15 6 7 11 7 11 11 9 10 19 10 19 19 8 20 21 20 21 21 12 13 13 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 18 39 39 16 17 17 110.5233 110.5311 110.3902 110.0058 108.9898 108.3943 109.5698 106.8395 113.0028 113.2196 114.2748 108.84 108.3846 106.3089 105.2189 115.0818 109.5003 107.4231 106.5403 111.6266 106.3254 117.9771 117.9724 124.0505 109.97 110.6415 108.9068 110.5587 109.3894 107.3136 110.3958 111.775 111.8873 107.4167 106.8504 108.2871 112.0563 110.4775 111.6447 107.4205 108.616 106.374 117.9732 125.1118 116.915 117.9774 123.4417 118.5798 110.6247 110.6104 112.1792 106.4921 108.3753 108.3553 112.0206 110.3153 112.6509 104.4955 109.548 107.399 119.9993 120.0681 119.9325 119.994 120.0373 119.9686 120.0084 119.9861 120.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 3 3 11 11 4 4 14 14 -1 -2 179.8006 estimate D2E/DX2|estimate D2E/DX2 179.1539 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 4 4 4 10 10 10 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 20 20 20 21 21 21 4 4 13 13 4 4 12 12 7 7 30 30 7 7 31 31 12 12 38 38 13 13 39 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 6 22 23 6 22 23 32 33 34 32 33 34 35 36 37 35 36 37 9 10 19 9 10 19 9 10 19 8 20 21 8 20 21 8 20 21 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 22 23 2 22 23 2 22 23 16 30 16 30 17 31 17 31 18 38 18 38 18 39 18 39 1 17 1 17 1 16 1 16 -178.1938 59.3844 -58.3373 59.2958 -63.126 179.1524 176.6124 58.8627 -62.2446 -60.7948 -178.5446 60.3482 -75.0319 169.0147 49.0147 162.38 46.4266 -73.5734 178.7585 54.0114 -63.2564 -61.091 174.1619 56.8942 62.2731 -62.474 -179.7417 -178.2697 -58.3224 56.744 61.9315 -178.1212 -63.0548 -60.8141 59.1332 174.1996 120.5786 -59.4285 -119.0022 60.9906 0.0054 179.9983 176.2267 -64.2747 57.3677 -55.8946 63.604 -174.7537 56.7782 176.2767 -62.0809 57.4555 177.1989 -64.6408 -69.8199 49.9236 168.0839 176.7837 -63.4729 54.6875 179.7945 -57.7348 60.2316 58.2288 -179.3004 -61.3341 -57.4402 65.0306 -177.0031 -179.9942 0.0068 0.0134 -179.9856 -179.9995 -0.3833 -0.0071 179.6092 -0.0054 -179.9909 179.9937 0.0082 -0.0072 179.9038 -179.6426 0.2684 -179.9507 -0.0082 0.0349 179.9773 179.9571 0.0147 0.0461 -179.8964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11325 NPrTT= 57057 LenC2= 10406 LenP2D= 33847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.29D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00230 0.00250 0.00303 0.00369 0.00486 0.00518 0.00668 0.00870 0.01854 0.02154 0.02157 0.02158 0.02161 0.02238 0.02314 0.02374 0.02458 0.02489 0.03235 0.03576 0.04521 0.04669 0.04842 0.04984 0.05097 0.05277 0.05323 0.05549 0.05555 0.05590 0.06727 0.06961 0.07049 0.07053 0.07464 0.07532 0.07567 0.08286 0.08582 0.09336 0.12263 0.12775 0.14723 0.15832 0.15921 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16014 0.16021 0.16035 0.16062 0.16099 0.17356 0.17695 0.17724 0.18742 0.20373 0.20957 0.22002 0.22358 0.22826 0.23592 0.24410 0.24994 0.25534 0.25762 0.26332 0.28384 0.28508 0.28752 0.29337 0.33263 0.33607 0.33949 0.33967 0.34034 0.34067 0.34095 0.34112 0.34130 0.34144 0.34152 0.34266 0.34323 0.34363 0.34396 0.34463 0.34575 0.34713 0.35275 0.35365 0.35488 0.35661 0.36174 0.36617 0.39348 0.41612 0.42566 0.46225 0.46522 0.47989 0.50852 0.51327 1.23438 RFO step: Lambda=-7.35346097D-08. 1 2 0.00131043 0.00000082 0.00000044 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.66400 2.80334 2.79428 2.79252 2.25506 3.01772 2.97122 2.92927 2.80281 2.92187 2.92228 2.09716 2.91665 2.08445 2.09103 2.67720 2.68403 2.11509 2.09151 2.08794 2.08996 2.08542 2.08968 2.08854 2.08536 2.67062 2.06931 2.66480 2.07031 2.08781 2.08673 2.11618 2.08566 2.08720 2.11780 2.65119 2.06687 2.65643 2.06696 1.95307 1.97474 1.94593 1.93023 1.91229 1.88240 1.92862 1.88246 1.92719 1.95030 1.97169 1.83203 1.92610 1.88934 1.88935 1.99053 1.91385 1.87531 1.87513 1.93427 1.87148 2.13856 2.07698 2.06757 1.95138 1.95054 1.87570 1.92391 1.89167 1.86706 1.91767 1.93607 1.95506 1.87944 1.88515 1.88808 1.93916 1.91189 1.96718 1.87749 1.88946 1.87546 2.11557 2.09135 2.07626 2.11739 2.09851 2.06728 1.91225 1.91418 1.98013 1.88492 1.88317 1.88664 1.93028 1.90961 1.97269 1.87642 1.88608 1.88579 2.06505 2.12082 2.09732 2.06317 2.12414 2.09588 2.07503 2.07052 2.13763 3.14392 3.11078 -2.80221 1.31492 -0.72843 1.26502 -0.90104 -2.94438 3.06189 0.99578 -1.11567 -0.98988 -3.05598 1.11575 -1.04007 -3.10384 1.07719 3.02340 0.95963 -1.14252 3.14043 0.95603 -1.09887 -1.01263 3.08615 1.03125 1.08580 -1.09860 3.12968 3.11920 -1.06052 0.96801 0.99869 3.10215 -1.15250 -1.10939 0.99408 3.02261 2.01205 -1.11547 -2.14005 1.01562 -0.05884 3.09683 3.06773 -1.13935 0.97239 -1.00601 1.07009 -3.10136 1.05874 3.13484 -1.03661 1.03114 3.10306 -1.09307 -1.16631 0.90561 2.99267 3.05213 -1.15913 0.92793 3.04064 -1.06163 0.97636 0.91567 3.09659 -1.14861 -1.12369 1.05722 3.09521 -3.12708 0.01459 0.00051 -3.14101 3.12705 -0.01937 -0.00104 3.13572 0.00059 -3.14144 -3.14108 0.00008 0.00046 3.14122 -3.13639 0.00436 3.14046 -0.00122 -0.00070 3.14081 -3.14098 0.00070 0.00144 -3.14007 -0.00001 0.00002 -0.00001 0.00000 -0.00005 0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 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0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -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 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00008 0.00009 -0.00005 0.00000 0.00000 0.00003 0.00004 -0.00006 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00006 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00004 0.00008 -0.00005 0.00003 0.00000 -0.00001 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0.00002 -0.00004 0.00002 0.00001 0.00005 -0.00006 -0.00010 -0.00009 0.00101 0.00103 0.00101 0.00081 0.00083 0.00081 -0.00100 -0.00095 -0.00089 -0.00084 -0.00079 -0.00073 -0.00156 -0.00156 -0.00156 -0.00183 -0.00183 -0.00183 -0.00030 -0.00025 -0.00026 -0.00045 -0.00040 -0.00041 -0.00034 -0.00029 -0.00030 -0.00105 -0.00076 -0.00090 -0.00107 -0.00079 -0.00092 -0.00086 -0.00058 -0.00071 0.00002 -0.00024 0.00004 -0.00022 -0.00021 -0.00047 0.00032 0.00029 0.00026 0.00041 0.00038 0.00035 0.00026 0.00023 0.00020 -0.00038 -0.00045 -0.00045 -0.00042 -0.00049 -0.00049 -0.00031 -0.00037 -0.00037 0.00024 0.00023 0.00032 0.00014 0.00013 0.00022 0.00009 0.00008 0.00017 -0.00026 -0.00034 -0.00001 -0.00009 0.00027 0.00043 0.00002 0.00018 -0.00005 -0.00005 0.00003 0.00003 0.00003 0.00003 -0.00013 -0.00013 0.00011 0.00010 0.00011 0.00010 -0.00010 -0.00009 -0.00011 -0.00009 -0.00011 0.00003 0.00004 0.00001 -0.00006 0.00005 -0.00001 -0.00010 0.00010 0.00002 -0.00001 -0.00001 -0.00010 -0.00001 -0.00002 0.00000 -0.00003 -0.00008 -0.00007 -0.00004 -0.00001 -0.00005 -0.00002 -0.00003 -0.00005 -0.00009 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00006 -0.00002 -0.00006 -0.00009 0.00002 -0.00002 -0.00001 -0.00002 0.00022 -0.00004 0.00004 -0.00001 0.00018 0.00012 -0.00020 -0.00008 0.00000 0.00008 0.00006 0.00006 -0.00014 0.00004 -0.00010 0.00011 -0.00004 -0.00014 0.00019 -0.00012 0.00000 0.00010 -0.00007 -0.00003 -0.00017 0.00002 0.00004 -0.00001 0.00012 0.00001 0.00000 -0.00006 0.00003 -0.00001 0.00003 0.00001 -0.00008 0.00001 0.00007 0.00000 0.00004 -0.00004 0.00002 -0.00011 0.00010 0.00001 -0.00004 0.00003 -0.00007 -0.00012 0.00014 0.00006 0.00003 -0.00003 0.00000 -0.00006 0.00002 0.00004 -0.00001 0.00003 0.00003 -0.00004 0.00000 0.00002 -0.00003 0.00002 0.00001 0.00005 -0.00006 -0.00012 -0.00014 0.00096 0.00109 0.00104 0.00075 0.00087 0.00083 -0.00086 -0.00082 -0.00078 -0.00070 -0.00066 -0.00062 -0.00125 -0.00125 -0.00126 -0.00155 -0.00156 -0.00156 -0.00122 -0.00115 -0.00110 -0.00135 -0.00128 -0.00123 -0.00118 -0.00111 -0.00106 -0.00138 -0.00109 -0.00119 -0.00146 -0.00118 -0.00128 -0.00129 -0.00101 -0.00111 -0.00016 -0.00048 -0.00019 -0.00050 -0.00041 -0.00073 0.00062 0.00058 0.00057 0.00066 0.00062 0.00061 0.00049 0.00045 0.00044 -0.00016 -0.00021 -0.00021 -0.00021 -0.00026 -0.00026 -0.00012 -0.00017 -0.00017 0.00026 0.00015 0.00023 0.00011 0.00000 0.00008 0.00007 -0.00004 0.00004 -0.00027 -0.00034 0.00004 -0.00003 0.00027 0.00043 -0.00003 0.00013 -0.00006 -0.00005 0.00001 0.00002 0.00005 0.00005 -0.00011 -0.00012 0.00011 0.00008 0.00010 0.00007 -0.00010 -0.00007 -0.00010 -0.00007 2.66389 2.80337 2.79432 2.79253 2.25500 3.01777 2.97121 2.92916 2.80292 2.92190 2.92227 2.09715 2.91655 2.08444 2.09101 2.67720 2.68399 2.11501 2.09144 2.08790 2.08995 2.08537 2.08966 2.08852 2.08531 2.67052 2.06931 2.66479 2.07033 2.08778 2.08670 2.11612 2.08564 2.08714 2.11771 2.65122 2.06685 2.65642 2.06694 1.95329 1.97470 1.94598 1.93022 1.91247 1.88252 1.92842 1.88238 1.92719 1.95038 1.97175 1.83208 1.92596 1.88938 1.88925 1.99064 1.91381 1.87517 1.87532 1.93415 1.87147 2.13866 2.07691 2.06754 1.95121 1.95056 1.87574 1.92391 1.89179 1.86707 1.91767 1.93602 1.95509 1.87944 1.88518 1.88809 1.93908 1.91189 1.96725 1.87749 1.88950 1.87543 2.11559 2.09124 2.07636 2.11740 2.09847 2.06731 1.91218 1.91406 1.98027 1.88497 1.88320 1.88661 1.93027 1.90955 1.97270 1.87646 1.88607 1.88582 2.06508 2.12079 2.09732 2.06319 2.12411 2.09589 2.07504 2.07057 2.13758 3.14380 3.11063 -2.80124 1.31600 -0.72739 1.26578 -0.90017 -2.94355 3.06103 0.99497 -1.11645 -0.99058 -3.05664 1.11512 -1.04132 -3.10510 1.07593 3.02185 0.95807 -1.14409 3.13921 0.95488 -1.09997 -1.01398 3.08487 1.03002 1.08462 -1.09971 3.12862 3.11782 -1.06161 0.96682 0.99722 3.10097 -1.15378 -1.11068 0.99307 3.02150 2.01189 -1.11594 -2.14023 1.01512 -0.05926 3.09610 3.06836 -1.13877 0.97296 -1.00535 1.07071 -3.10075 1.05923 3.13529 -1.03617 1.03097 3.10285 -1.09328 -1.16652 0.90536 2.99241 3.05201 -1.15930 0.92776 3.04090 -1.06147 0.97659 0.91578 3.09659 -1.14853 -1.12362 1.05719 3.09525 -3.12735 0.01425 0.00055 -3.14104 3.12732 -0.01894 -0.00108 3.13585 0.00052 -3.14150 -3.14107 0.00009 0.00051 3.14126 -3.13651 0.00425 3.14058 -0.00114 -0.00059 3.14088 -3.14108 0.00063 0.00133 -3.14014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.004374 0.001310 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.025848e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 8 14 15 11 5 6 7 11 9 10 19 8 20 21 12 13 22 23 24 25 26 27 28 29 16 30 17 31 32 33 34 35 36 37 18 38 18 39 1.4097 1.4835 1.4787 1.4777 1.1933 1.5969 1.5723 1.5501 1.4832 1.5462 1.5464 1.1098 1.5434 1.103 1.1065 1.4167 1.4203 1.1193 1.1068 1.1049 1.106 1.1036 1.1058 1.1052 1.1035 1.4132 1.095 1.4102 1.0956 1.1048 1.1043 1.1198 1.1037 1.1045 1.1207 1.403 1.0937 1.4057 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 14 5 5 5 6 6 7 4 4 4 9 9 10 4 4 4 8 8 20 4 4 12 2 2 2 6 6 22 5 5 5 24 24 25 5 5 5 27 27 28 7 7 16 7 7 17 2 2 2 32 32 33 2 2 2 35 35 36 12 12 18 13 13 18 1 1 16 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 14 15 15 6 7 11 7 11 11 9 10 19 10 19 19 8 20 21 20 21 21 12 13 13 6 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 18 39 39 16 17 17 111.9026 113.1442 111.4939 110.5938 109.566 107.8536 110.5016 107.8568 110.4198 111.744 112.9693 104.9674 110.3573 108.251 108.2516 114.0489 109.6555 107.4475 107.4371 110.8258 107.2276 122.5302 119.0022 118.4628 111.806 111.7579 107.4697 110.232 108.3846 106.9748 109.8746 110.9288 112.0169 107.6842 108.0111 108.1789 111.1056 109.543 112.7109 107.5725 108.2578 107.4561 121.2134 119.8257 118.961 121.3173 120.2358 118.4464 109.5639 109.6744 113.453 107.9977 107.8977 108.0966 110.5966 109.4126 113.0266 107.5111 108.0646 108.0479 118.3184 121.5143 120.1673 118.2108 121.7043 120.0849 118.8906 118.632 122.4774 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 3 11 4 14 -1 180.1334 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 14 14 14 15 15 15 8 8 8 15 15 15 8 8 8 14 14 14 6 6 6 7 7 7 11 11 11 5 5 5 7 7 7 11 11 11 5 5 6 6 11 11 4 4 4 10 10 10 19 19 19 4 4 4 9 9 9 19 19 19 4 4 4 20 20 20 21 21 21 4 4 13 13 4 4 12 12 7 7 30 30 7 7 31 31 12 12 38 38 13 13 39 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 6 22 23 6 22 23 32 33 34 32 33 34 35 36 37 35 36 37 9 10 19 9 10 19 9 10 19 8 20 21 8 20 21 8 20 21 12 13 12 13 12 13 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 2 22 23 2 22 23 2 22 23 16 30 16 30 17 31 17 31 18 38 18 38 18 39 18 39 1 17 1 17 1 16 1 -160.5546 75.3391 -41.7358 72.4805 -51.6258 -168.7007 175.4333 57.0542 -63.9233 -56.7158 -175.095 63.9275 -59.5918 -177.8371 61.7183 173.228 54.9827 -65.4618 179.9332 54.7762 -62.9609 -58.0195 176.8236 59.0864 62.2117 -62.9453 179.3176 178.717 -60.7632 55.4631 57.2205 177.7403 -66.0334 -63.5634 56.9564 173.1827 115.2819 -63.9115 -122.6156 58.191 -3.3715 177.4351 175.7681 -65.2801 55.7136 -57.6402 61.3116 -177.6947 60.6613 179.6131 -59.3932 59.0798 177.7922 -62.6283 -66.8245 51.8878 171.4674 174.8744 -66.4133 53.1662 174.216 -60.8267 55.9413 52.4641 177.4214 -65.8107 -64.3828 60.5745 177.3424 -179.1684 0.8358 0.0292 -179.9666 179.1667 -1.1098 -0.0598 179.6638 0.0336 -179.9914 -179.9706 0.0044 0.0263 179.9784 -179.7021 0.25 179.9354 -0.0697 -0.04 179.9549 -179.9648 0.0402 0.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.17230319999987 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4.349897 0.000000 9.096927 2.121599 6.481183 5.946449 7.178080 4.592653 6.436057 3.406531 8.506449 7.254769 6.105621 7.015298 6.761254 1.104820 2.667522 7.820552 7.590408 8.061311 7.313415 4.564300 4.910796 3.863570 3.564293 9.352880 8.647769 8.744572 7.280456 8.278790 6.587590 7.095128 6.639558 0.000000 8.455559 2.122569 4.985703 5.022896 6.394201 3.980926 5.559529 2.682778 7.545844 6.527951 4.820943 5.908045 6.224685 1.104252 3.397309 6.823965 7.101715 7.346553 6.767948 3.968256 4.664126 3.249468 2.292181 8.481579 7.503166 7.782715 6.349108 7.615206 6.080143 5.766699 6.332995 1.787151 0.000000 7.591094 2.181411 5.956315 5.366432 6.806556 4.293322 5.462564 2.801053 7.961670 7.247721 5.538163 5.798183 5.787143 1.119834 2.790070 6.404328 6.394055 6.661534 6.944811 4.657817 4.667676 2.773710 2.910947 8.911235 8.108993 7.989881 7.297288 8.313422 6.793629 5.928667 5.907342 1.798637 1.800448 0.000000 7.462214 2.132912 6.169970 4.234366 4.946259 2.789146 4.652699 2.738496 6.410126 5.208335 5.229885 5.803648 4.380639 3.403049 1.103682 6.576349 5.347954 6.353049 4.588282 3.070724 2.202111 3.027392 3.771576 7.019146 6.972169 6.612785 5.770700 6.018546 4.454719 6.327363 3.765870 3.652570 4.232564 3.822249 0.000000 8.560564 2.118625 7.029649 5.579095 6.494375 4.058899 5.997151 3.417669 7.955222 6.627656 6.286540 6.945097 5.864938 2.651268 1.104497 7.674138 6.701230 7.540683 6.277396 4.157610 3.806712 3.736685 4.206018 8.635624 8.387197 8.170123 7.008403 7.503734 5.814058 7.342612 5.405225 2.395001 3.646341 3.087832 1.780901 0.000000 6.852063 2.176059 6.584980 4.874510 5.955208 3.614583 4.846995 2.799489 7.261555 6.505632 5.728971 5.680939 4.544577 2.796299 1.120690 6.187250 5.152174 5.929235 5.667322 4.181206 3.294296 2.563313 3.730915 8.025053 7.761009 7.245759 6.956558 7.408572 5.917811 6.232815 4.253878 3.126526 3.814421 2.679298 1.800319 1.800785 0.000000 2.649453 6.969221 5.302653 4.793061 5.724399 5.792070 3.462745 5.608259 5.407441 7.131585 4.885636 2.193035 3.919873 7.378617 7.467692 1.093740 3.445763 2.169507 5.960871 6.728290 6.145085 4.855079 5.507107 6.328821 5.481880 4.555639 7.226191 7.816886 7.670498 2.515300 5.015214 8.459286 7.351427 6.950160 7.543318 8.528208 7.029452 0.000000 2.645580 6.323606 7.004949 4.752068 5.155625 5.119506 3.465905 5.383390 5.451542 6.580009 5.947248 3.922384 2.192277 7.261535 5.942415 3.444789 1.093788 2.171162 4.534947 6.165356 4.614901 4.563232 6.089851 5.994823 6.272725 4.694888 7.289782 7.058032 6.742775 5.017317 2.507049 8.082518 7.801697 6.933854 5.578881 6.936665 5.362127 4.335034 0.000000 0.4291901 0.3001590 0.2213459 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= 216 217 217 217 217 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 11325 NPrTT= 57057 LenC2= 10350 LenP2D= 33559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -792.094406310843 -792.220936461253 -0.126530150410 -792.377410931872 -0.156474470620 -791.874865258712 0.502545673161 -792.376675017969 -0.501809759257 -792.436408484515 -0.059733466545 -792.436761795023 -0.000353310509 -792.436799919165 -0.000038124142 -792.436805926853 -0.000006007688 -792.436555396342 0.000250530511 -792.436555582438 -0.000000186096 -792.436555889415 -0.000000306976 -792.436556057934 -0.000000168519 -792.436556143698 -0.000000085764 -792.436556147867 -0.000000004170 -792.436556148149 -0.000000000281 -792.436556148136 0.000000000013 -792.436556148135 0.000000000001 -792.436556148 18 7.894152528603e+02 -4.534354588592e+03 1.608224660110e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 2818572288 MDV= 2512034820 LenX= 2512034820 LenY= 2511985095 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.02845149e-02 4.63260107e-01 -1.37403346e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 7 7 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 1 1 1 1 1 1 1 -0.042350479 0.027434754 -0.000011430 0.008825464 0.000503238 -0.002892193 0.018503711 -0.026956791 0.063754135 0.009931730 -0.003782160 -0.006660188 0.001858921 -0.013346752 0.000675726 -0.000018901 -0.007632726 0.007820450 0.059284590 -0.041534855 0.011932466 -0.001054119 -0.013818667 -0.004593012 -0.002622806 0.004457846 0.001316592 0.003175094 0.003594953 -0.000120161 -0.023749094 0.028410746 -0.069207029 -0.027924114 0.013288508 0.019745584 -0.017651269 0.016851959 -0.019480321 0.009827547 -0.001937426 0.003911448 0.014603819 0.003035831 -0.009103178 -0.013116697 0.005343168 0.013135774 -0.007130389 0.008521913 -0.015853616 0.036623330 -0.024059868 0.001274823 -0.002383514 0.009850227 -0.003549085 0.003316916 -0.002962148 -0.000083173 -0.003408148 0.002810945 -0.004627601 -0.013778918 0.007729036 0.001023801 0.001608171 -0.002786385 0.005733618 0.000894449 -0.003923836 -0.004548058 0.001745431 -0.002556166 0.006574497 -0.006230361 0.003787121 0.002071391 0.002650625 -0.002214489 0.006647388 -0.003076155 -0.004385928 -0.003000221 0.006651280 0.003270448 -0.001606763 0.007354936 -0.005533508 0.002598787 0.004618867 -0.002071349 -0.003988506 0.003978703 0.002704462 -0.003492981 -0.000437436 -0.003335347 0.005385674 -0.010123969 0.010754567 0.002659748 -0.002464908 -0.005560835 -0.002829512 0.004152601 0.004442462 0.001573852 -0.013491283 0.006084648 -0.002175510 -0.004723852 0.001990729 0.004426506 -0.003869776 0.003531678 -0.004439721 0.069207029 0.015204673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -792.457991246228 -792.458017656707 -0.000026410479 -792.458017682185 -0.000000025478 -792.458017747725 -0.000000065540 -792.458017787456 -0.000000039731 -792.458017794718 -0.000000007262 -792.458017795014 -0.000000000296 -792.458017795003 0.000000000010 -792.458017795050 -0.000000000047 -792.458017795 9 7.883016857903e+02 -4.494012674260e+03 1.588776988290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082141. IVT= 169588 IEndB= 169588 NGot= 2818572288 MDV= 2512034820 LenX= 2512034820 LenY= 2511985095 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= 24753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.279093 -14.017223 -13.992153 -9.998943 -9.967706 -9.949529 -9.938776 -9.930138 -9.929820 -9.928772 -9.927889 -9.926002 -9.922128 -9.913083 -9.912667 -9.910352 -9.892089 -9.888721 -1.107193 -0.844775 -0.837218 -0.807969 -0.770741 -0.708977 -0.702425 -0.689260 -0.643111 -0.637882 -0.623829 -0.589465 -0.574347 -0.554948 -0.538368 -0.519431 -0.497568 -0.466924 -0.444373 -0.438084 -0.427025 -0.419012 -0.417762 -0.407059 -0.400591 -0.399136 -0.394607 -0.385387 -0.374675 -0.369956 -0.350592 -0.347706 -0.346284 -0.338559 -0.333893 -0.327125 -0.323447 -0.323040 -0.313586 -0.313030 -0.308973 -0.304959 -0.298249 -0.296680 -0.286415 -0.282037 -0.249876 -0.230013 -0.162986 -0.062432 -0.051700 -0.017496 -0.014841 0.038665 0.067105 0.067686 0.073664 0.075420 0.091914 0.099613 0.104309 0.106593 0.110689 0.118890 0.120551 0.129372 0.133213 0.136075 0.142840 0.147030 0.148157 0.150624 0.157215 0.161149 0.168388 0.173234 0.173771 0.181335 0.186744 0.189501 0.193198 0.200797 0.204321 0.207608 0.214176 0.225524 0.239549 0.245728 0.257996 0.259134 0.267650 0.273633 0.281753 0.285650 0.289088 0.290320 0.301114 0.309934 0.314093 0.322473 0.332096 0.335315 0.339309 0.354461 0.356741 0.358825 0.362312 0.374231 0.379610 0.384958 0.395466 0.401540 0.403411 0.409059 0.416924 0.423559 0.437519 0.449461 0.455875 0.463577 0.474952 0.483390 0.494772 0.501928 0.507054 0.528787 0.539914 0.551909 0.559783 0.583726 0.594630 0.606130 0.625226 0.636454 0.638633 0.648352 0.675078 0.681199 0.728788 0.734819 0.741863 0.782541 0.807439 0.828183 0.846821 0.889816 0.891113 0.896862 0.901871 0.910835 0.917792 0.938732 0.957247 0.965016 0.989622 1.000630 1.010260 1.020834 1.032149 1.041256 1.063379 1.066973 1.075540 1.080635 1.085152 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0.15488 1.17430 0.81432 0.73447 0.68505 0.92010 0.88340 0.86869 0.20252 0.17698 0.15981 1.17429 0.81433 0.73365 0.69178 0.93781 0.90521 0.83196 0.22494 0.19096 0.11730 1.17434 0.81412 0.74965 0.55203 0.89334 0.81827 0.92006 0.14853 0.19505 0.11828 1.17434 0.81411 0.74828 0.56317 0.88377 0.82986 0.91918 0.12423 0.22199 0.12438 1.17454 0.81398 0.78104 0.33465 0.71886 0.79738 0.96740 0.05335 0.13470 -0.09689 0.51733 0.27531 0.51157 0.23794 0.51616 0.27439 0.51086 0.28555 0.51496 0.24552 0.51058 0.27513 0.50874 0.25529 0.51086 0.25083 0.50862 0.24813 0.50979 0.27318 0.51340 0.25812 0.51250 0.22708 0.51651 0.25050 0.51322 0.26561 0.51352 0.25365 0.50908 0.30231 0.51612 0.26186 0.51305 0.26255 0.50795 0.30283 0.50912 0.23271 0.50975 0.23403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F N N 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 H H H H H H H -0.204429 -0.079189 -0.016103 0.257908 -0.076720 -0.483301 0.404584 -0.385613 -0.725827 -0.740516 -0.314423 -0.344802 -0.357524 -0.619628 -0.622254 -0.383675 -0.403305 0.321008 0.207364 0.250486 0.209456 0.203585 0.239515 0.214283 0.235972 0.238317 0.243255 0.217030 0.228482 0.260418 0.232998 0.221168 0.232826 0.188617 0.222026 0.224401 0.189220 0.258163 0.256223 0.00000 1.75779913e-01 3.14594388e-01 -1.32360167e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4468 0.7996 -3.3643 3.4867 -120.8862 -109.5703 -108.8021 8.8865 -4.8818 6.5097 -7.8000 3.5159 4.2841 8.8865 -4.8818 6.5097 3.0641 5.5584 -8.0547 9.3436 -2.9406 10.6033 -33.9075 26.0405 -15.6770 12.0300 -3825.2962 -2519.8752 -958.2043 61.3020 7.2944 -31.4422 39.3687 -17.5041 42.5397 -1018.8642 -689.6235 -604.7557 2.0960 -7.8410 -19.8620 0 -792.4580178 3.945E-9 1.402E-5 -5.7991095,2.6140181,3.1850915,6.6068864,-3.6294734,4.8398112 C01 [X(C15H21F1N2)] 0.1757799 0.3145944 -1.3236017 @ 0.000014698 -0.000000167 -0.000001895 0.000004444 0.000008886 0.000004464 -0.000011793 0.000026323 -0.000042778 -0.000030804 0.000014325 -0.000020207 0.000006757 0.000008089 0.000005535 0.000004036 -0.000010405 0.000023257 0.000027378 0.000008974 0.000004066 -0.000022605 -0.000007624 0.000003565 -0.000011590 -0.000018432 0.000003639 -0.000013966 -0.000000279 -0.000003902 0.000013929 -0.000024934 0.000070055 -0.000021218 0.000030998 0.000014347 0.000025545 0.000013370 0.000002800 0.000012711 0.000013728 -0.000016536 -0.000002834 0.000014072 -0.000004235 0.000017954 -0.000003986 -0.000000201 -0.000006667 0.000002343 0.000001381 -0.000017635 0.000015940 -0.000015649 0.000007512 -0.000013310 0.000000037 0.000004162 -0.000011033 0.000001530 -0.000012184 -0.000005989 0.000016830 0.000000092 -0.000006098 -0.000011390 -0.000010290 0.000015209 -0.000021890 -0.000001405 -0.000000940 0.000017910 -0.000002659 0.000004070 0.000013218 0.000010460 -0.000013913 0.000002144 -0.000009847 0.000001873 0.000006894 -0.000000449 -0.000002404 0.000010766 -0.000005780 -0.000012099 0.000005882 0.000002653 0.000004612 -0.000003061 -0.000000313 -0.000011017 -0.000000337 0.000001609 -0.000009148 -0.000012425 -0.000006577 -0.000000098 -0.000014158 0.000016975 -0.000006939 -0.000011755 0.000013215 -0.000001145 -0.000005410 -0.000006581 -0.000004984 -0.000005142 0.000006704 -0.000021137 -0.000010278 0.000001504 0.000008073 -0.000004222 0.000002858 -0.000004805 -0.000002849 227.17230319999987 AuxInfo=1/0/N:9,10,14,15,12,13,16,17,6,8,11,5,7,18,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.2,13.3,14.3,17.1/rA:39FNN1CCCC3CCCC2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s5;s3s4;s7;s7;s2;s2;s12;s13;s1s16s17;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000027130 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C15H21FN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 227.17230319999987 0 1 AuxInfo=1/0/N:9,10,14,15,12,13,16,17,6,8,11,5,7,18,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.2,13.3,14.3,17.1/rA:39FNN1CCCC3CCCC2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s5;s3s4;s7;s7;s2;s2;s12;s13;s1s16s17;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18246.inp" -scrdir="/scratch/" chk=000027130-Freq.chk nprocshared=8 mem=31GB #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 000027130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 14 14 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 1 1 1 1 1 1 1 18.9984033 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001018 0.000164 0.097084 0.027518 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.833372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1324.4759882135 222 516 222 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.17230319999987 AuxInfo=1/0/N:9,10,14,15,12,13,16,17,6,8,11,5,7,18,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.2,13.3,14.3,17.1/rA:39FNN1CCCC3CCCC2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s5;s3s4;s7;s7;s2;s2;s12;s13;s1s16s17;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.552903 0.000000 7.233359 4.985272 0.000000 5.772183 3.921099 2.676212 0.000000 6.458972 5.110107 3.501670 1.596908 0.000000 6.485998 2.506759 3.489638 1.572301 2.605487 0.000000 4.222752 4.469932 3.544285 1.550100 2.571165 2.565568 0.000000 6.404289 1.483462 3.799848 2.613839 4.008489 1.543425 3.067444 0.000000 6.320581 6.464222 3.747721 2.601968 1.546189 3.983698 3.033766 5.213585 0.000000 7.987062 5.329570 3.763802 2.620847 1.546406 3.058992 3.963450 4.518441 2.538824 0.000000 6.470833 4.343548 1.193327 1.483185 2.490433 2.470253 2.491372 3.043447 3.008789 3.039949 0.000000 3.705308 5.263297 3.528701 2.602254 3.650997 3.699510 1.416716 3.805036 3.647190 5.004154 2.837171 0.000000 3.701480 4.783350 4.923420 2.560282 3.139382 3.092611 1.420326 3.618115 3.684543 4.560687 3.810741 2.437701 0.000000 8.135574 1.478670 5.543020 5.029704 6.367963 3.800917 5.440590 2.454311 7.617963 6.591037 5.149756 5.942109 5.860717 0.000000 7.531905 1.477736 6.178174 4.573320 5.558036 3.111990 4.903229 2.471358 6.974291 5.862174 5.358750 5.860710 4.779977 2.443646 0.000000 2.422124 6.183143 4.878706 3.901779 4.817012 4.866880 2.465650 4.812881 4.658184 6.265962 4.249311 1.413230 2.826282 6.756909 6.591340 0.000000 2.421274 5.774924 5.974158 3.872144 4.436021 4.416979 2.467376 4.664084 4.686208 5.912016 4.957710 2.828773 1.410151 6.684030 5.641172 2.462174 0.000000 1.409727 6.380014 5.922406 4.362557 5.102606 5.124146 2.813026 5.147368 5.071819 6.616635 5.098584 2.417965 2.416340 7.071163 6.469421 1.402951 1.405724 0.000000 6.221416 5.200658 4.510375 2.167281 1.109769 2.796049 2.728825 4.222464 2.167272 2.167469 3.411282 3.996431 2.749498 6.561137 5.346492 4.958120 4.009144 4.930725 0.000000 7.562004 2.668145 3.494669 2.203532 2.841116 1.103043 3.518877 2.149227 4.273852 2.693138 2.687711 4.589449 4.121895 3.925411 3.418697 5.846405 5.481455 6.185688 3.181587 0.000000 6.382966 2.815036 4.507864 2.177113 2.764002 1.106527 2.822217 2.195663 4.208624 3.292457 3.410433 4.143512 2.813132 4.244697 2.856757 5.127274 4.114557 5.083176 2.499218 1.778786 0.000000 5.440733 2.164336 4.287783 2.881953 4.337300 2.197659 2.724693 1.119258 5.385601 5.156698 3.473626 3.309462 3.066803 2.871084 2.705457 4.059994 3.862531 4.269605 4.415295 3.087187 2.550645 0.000000 6.739047 2.100334 3.102414 2.809420 4.290985 2.164405 3.359683 1.106779 5.323355 4.710891 2.657474 3.767733 4.242571 2.537572 3.393783 4.868102 5.246879 5.481790 4.753965 2.499328 3.093254 1.789139 0.000000 7.025926 7.290093 4.704810 3.559650 2.184729 4.783985 4.014043 6.130299 1.104889 2.760339 4.024077 4.683263 4.429949 8.518712 7.696243 5.584139 5.369649 5.856950 2.503467 4.962455 4.856144 6.338088 6.308286 0.000000 6.818272 6.710045 3.126510 2.898444 2.198981 4.332053 3.475566 5.426814 1.105961 2.806707 2.722901 3.785377 4.422963 7.734113 7.424878 4.891448 5.403223 5.571030 3.097399 4.493220 4.797549 5.684246 5.309363 1.785027 0.000000 5.340866 6.696102 4.142394 2.836752 2.210851 4.299619 2.657938 5.355333 1.103558 3.514549 3.362569 3.056414 3.172813 7.797985 7.128189 3.824712 3.918276 4.171107 2.526623 4.827697 4.452348 5.296573 5.503755 1.786796 1.789564 0.000000 8.422454 5.495795 3.108390 2.874139 2.201300 3.396443 4.309444 4.658831 2.855040 1.105814 2.714524 5.123896 5.175545 6.596499 6.271327 6.471739 6.510885 7.035031 3.097568 2.880676 3.927473 5.390538 4.591877 3.199325 2.676335 3.871358 0.000000 8.545913 6.353700 4.667655 3.571417 2.180893 4.083040 4.749159 5.580120 2.710078 1.105210 4.014188 5.774581 5.197207 7.652430 6.770965 6.955560 6.477059 7.226536 2.537986 3.733237 4.146875 6.169726 5.811346 2.467666 3.053128 3.735922 1.783895 0.000000 8.370519 4.733233 4.261484 2.925586 2.219646 2.757717 4.319131 4.200715 3.515403 1.103524 3.496516 5.494520 4.762642 6.049334 5.159271 6.748289 6.158696 6.995912 2.498636 2.156726 2.849110 4.954045 4.530370 3.745981 3.857171 4.388197 1.790310 1.780722 0.000000 4.584898 5.467018 2.792770 2.817646 3.903614 3.974903 2.179299 4.001945 3.781445 5.059662 2.448898 1.095032 3.434293 6.003773 6.300968 2.166791 3.923770 3.408325 4.505574 4.687521 4.651235 3.708242 3.658179 4.860225 3.594575 3.367972 4.939789 5.866747 5.621596 0.000000 4.576500 4.613828 5.373808 2.754218 3.015128 2.910436 2.187399 3.680713 3.853190 4.254373 4.193400 3.436924 1.095562 5.858444 4.379248 3.921723 2.158836 3.404527 2.310304 3.839619 2.267932 3.314498 4.492216 4.424228 4.724797 3.561574 5.042173 4.816213 4.274507 4.349897 0.000000 9.096926 2.121599 6.481184 5.946449 7.178081 4.592653 6.436056 3.406531 8.506449 7.254769 6.105621 7.015298 6.761254 1.104821 2.667521 7.820552 7.590408 8.061311 7.313415 4.564300 4.910796 3.863570 3.564294 9.352880 8.647769 8.744572 7.280456 8.278791 6.587590 7.095128 6.639558 0.000000 8.455559 2.122569 4.985704 5.022896 6.394201 3.980926 5.559529 2.682778 7.545844 6.527951 4.820944 5.908044 6.224685 1.104252 3.397309 6.823966 7.101715 7.346554 6.767948 3.968256 4.664126 3.249468 2.292182 8.481579 7.503166 7.782715 6.349108 7.615206 6.080143 5.766700 6.332995 1.787152 0.000000 7.591094 2.181410 5.956316 5.366432 6.806556 4.293321 5.462564 2.801052 7.961670 7.247721 5.538163 5.798183 5.787143 1.119834 2.790069 6.404328 6.394055 6.661534 6.944811 4.657817 4.667676 2.773709 2.910947 8.911235 8.108993 7.989882 7.297288 8.313422 6.793629 5.928667 5.907342 1.798636 1.800448 0.000000 7.462214 2.132911 6.169970 4.234366 4.946259 2.789145 4.652699 2.738496 6.410126 5.208335 5.229885 5.803648 4.380640 3.403049 1.103682 6.576349 5.347954 6.353049 4.588282 3.070724 2.202112 3.027392 3.771577 7.019146 6.972169 6.612786 5.770700 6.018547 4.454719 6.327364 3.765871 3.652569 4.232564 3.822248 0.000000 8.560564 2.118625 7.029650 5.579095 6.494376 4.058899 5.997151 3.417669 7.955222 6.627656 6.286540 6.945098 5.864939 2.651268 1.104497 7.674138 6.701231 7.540683 6.277396 4.157610 3.806712 3.736685 4.206019 8.635624 8.387197 8.170124 7.008404 7.503734 5.814058 7.342613 5.405226 2.395001 3.646341 3.087832 1.780900 0.000000 6.852063 2.176059 6.584980 4.874510 5.955209 3.614583 4.846995 2.799490 7.261556 6.505632 5.728972 5.680939 4.544577 2.796300 1.120690 6.187251 5.152175 5.929236 5.667322 4.181206 3.294297 2.563313 3.730916 8.025053 7.761009 7.245760 6.956559 7.408572 5.917812 6.232815 4.253879 3.126526 3.814421 2.679298 1.800320 1.800785 0.000000 2.649453 6.969220 5.302653 4.793062 5.724399 5.792070 3.462746 5.608260 5.407442 7.131586 4.885635 2.193035 3.919873 7.378616 7.467692 1.093740 3.445763 2.169507 5.960871 6.728290 6.145085 4.855079 5.507107 6.328820 5.481880 4.555640 7.226191 7.816887 7.670498 2.515300 5.015214 8.459286 7.351426 6.950160 7.543318 8.528208 7.029452 0.000000 2.645580 6.323605 7.004949 4.752068 5.155625 5.119505 3.465905 5.383391 5.451542 6.580009 5.947247 3.922384 2.192277 7.261535 5.942415 3.444789 1.093789 2.171162 4.534947 6.165356 4.614901 4.563232 6.089851 5.994822 6.272725 4.694888 7.289782 7.058032 6.742775 5.017316 2.507049 8.082518 7.801697 6.933854 5.578881 6.936665 5.362128 4.335034 0.000000 C15H21FN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 227.17230319999987 AuxInfo=1/0/N:9,10,14,15,12,13,16,17,6,8,11,5,7,18,4,1,3,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,11.2,13.3,14.3,17.1/rA:39FNN1CCCC3CCCC2C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s2s6;s5;s5;s3s4;s7;s7;s2;s2;s12;s13;s1s16s17;s5;s6;s6;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4291901 0.3001590 0.2213459 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= 11325 NPrTT= 57057 LenC2= 10350 LenP2D= 33559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 5.92D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 216 216 216 217 217 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -792.145172320840 -792.260303346932 -0.115131026092 -792.382747328704 -0.122443981772 -791.643471242862 0.739276085842 -792.359682428957 -0.716211186095 -792.457336768173 -0.097654339216 -792.457724498911 -0.000387730738 -792.457807234955 -0.000082736044 -792.457828309525 -0.000021074570 -792.457973946467 -0.000145636942 -792.457973883707 0.000000062761 -792.457974209044 -0.000000325338 -792.457974472915 -0.000000263871 -792.457974565718 -0.000000092803 -792.457974567933 -0.000000002215 -792.457974568043 -0.000000000109 -792.457974568040 0.000000000002 -792.457974568052 -0.000000000012 -792.457974568 18 7.883018221023e+02 -4.494012981534e+03 1.588777196651e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082513. IVT= 169960 IEndB= 169960 NGot= 4160749568 MDV= 3854211728 LenX= 3854211728 LenY= 3854162003 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160748952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311923928. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 2.53D+02 7.48D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 6.19D+01 1.80D+00. 117 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.01D-01 5.02D-02. 117 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 1.17D-04 1.15D-03. 59 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.75D-08 1.41D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 2.28D-12 1.46D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.86D-16 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 533 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.168 -19.010 163.440 1.904 7.600 161.619 284.698 -59.821 255.071 4.826 33.203 334.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2347.900S 2017-04-30T07:25:39.000+02:00 -24.27909 -14.01723 -13.99215 -9.99894 -9.96771 -9.94953 -9.93877 -9.93013 -9.92981 -9.92876 -9.92788 -9.92599 -9.92212 -9.91309 -9.91267 -9.91035 -9.89209 -9.88873 -1.10719 -0.84477 -0.83721 -0.80796 -0.77074 -0.70898 -0.70242 -0.68926 -0.64311 -0.63788 -0.62383 -0.58947 -0.57435 -0.55494 -0.53837 -0.51943 -0.49756 -0.46692 -0.44437 -0.43808 -0.42702 -0.41901 -0.41776 -0.40706 -0.40059 -0.39913 -0.39460 -0.38539 -0.37467 -0.36995 -0.35059 -0.34770 -0.34628 -0.33857 -0.33390 -0.32713 -0.32344 -0.32304 -0.31358 -0.31303 -0.30897 -0.30496 -0.29825 -0.29668 -0.28642 -0.28203 -0.24987 -0.23001 -0.16299 -0.06243 -0.05170 -0.01749 -0.01484 0.03867 0.06711 0.06768 0.07366 0.07542 0.09191 0.09962 0.10430 0.10659 0.11069 0.11888 0.12054 0.12937 0.13322 0.13607 0.14284 0.14704 0.14817 0.15062 0.15722 0.16115 0.16840 0.17324 0.17377 0.18134 0.18675 0.18950 0.19320 0.20079 0.20433 0.20761 0.21418 0.22552 0.23954 0.24573 0.25799 0.25914 0.26765 0.27364 0.28176 0.28565 0.28908 0.29032 0.30112 0.30993 0.31408 0.32245 0.33211 0.33532 0.33931 0.35446 0.35676 0.35883 0.36232 0.37425 0.37961 0.38496 0.39548 0.40156 0.40344 0.40910 0.41694 0.42355 0.43752 0.44944 0.45589 0.46357 0.47494 0.48338 0.49477 0.50192 0.50704 0.52881 0.53993 0.55192 0.55978 0.58373 0.59461 0.60613 0.62526 0.63644 0.63864 0.64836 0.67509 0.68117 0.72872 0.73480 0.74186 0.78253 0.80745 0.82820 0.84682 0.88981 0.89110 0.89687 0.90186 0.91083 0.91779 0.93873 0.95725 0.96503 0.98962 1.00061 1.01026 1.02084 1.03214 1.04125 1.06340 1.06698 1.07553 1.08063 1.08516 1.10869 1.12539 1.12979 1.13377 1.14791 1.15560 1.17921 1.20984 1.22529 1.24504 1.25673 1.28017 1.31017 1.32262 1.36225 1.37307 1.43842 1.45226 1.47705 1.54119 1.93244 22.29282 22.47462 22.52456 22.54980 22.55601 22.57921 22.59454 22.60303 22.62792 22.65280 22.65616 22.67749 22.68286 22.71909 22.76618 31.50936 31.53035 52.98699 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F N N 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 H H H H H H H -0.204423 -0.079207 -0.016051 0.258013 -0.076427 -0.483543 0.404597 -0.385445 -0.726025 -0.740633 -0.314541 -0.344912 -0.357347 -0.619542 -0.622217 -0.383674 -0.403272 0.320953 0.207275 0.250497 0.209507 0.203519 0.239473 0.214312 0.236009 0.238344 0.243266 0.217028 0.228494 0.260494 0.232977 0.221152 0.232790 0.188565 0.222017 0.224395 0.189209 0.258168 0.256206 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 N N C C C C C C C C C C C C C C C -0.204423 -0.079207 -0.016051 0.258013 0.130848 -0.023538 0.404597 0.057546 -0.037361 -0.051845 -0.314541 -0.084418 -0.124370 0.022965 0.013403 -0.125506 -0.147066 0.320953 0.00000 -2.32359195e-01 -2.74222688e-01 -1.32380960e+00 1.78168079e+02 -1.90095374e+01 1.63439584e+02 1.90373760e+00 7.60027650e+00 1.61618609e+02 -13.7465 -6.7045 -0.0008 -0.0006 -0.0005 5.1182 14.2055 33.9578 41.9427 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0947 33.7995 41.8632 63.1689 79.9827 86.4165 119.0279 127.4145 140.7379 169.3640 200.8569 209.0537 219.0800 227.1196 232.3325 241.9682 267.8403 312.0342 334.2316 340.8337 353.0528 397.9208 403.8652 411.9241 413.4726 447.3957 451.2598 471.7601 527.8464 573.6816 607.9841 628.7505 660.1587 726.8345 772.1002 797.2295 812.5463 817.9697 830.1407 864.6403 905.4667 921.8528 939.7416 953.7596 956.2777 966.1339 1003.2509 1016.7524 1032.3536 1037.5626 1057.6204 1084.0402 1093.4486 1109.6472 1126.0081 1132.8386 1143.2339 1159.0589 1171.7221 1177.9460 1208.8500 1213.3250 1255.7823 1263.9149 1287.6299 1301.2684 1305.9328 1313.4762 1323.0743 1370.4671 1379.8305 1385.0557 1400.4768 1405.0038 1417.7124 1442.3868 1460.3288 1462.5479 1468.5300 1470.8284 1473.0441 1476.5474 1480.4771 1484.4489 1488.8399 1490.8707 1493.3530 1599.6359 1610.9496 2180.0751 2846.9976 2855.8141 2872.1489 2979.0866 2981.8224 2984.4704 3002.6000 3020.7720 3021.4088 3027.6464 3072.0018 3076.7311 3078.6531 3080.5962 3083.4988 3086.9385 3089.4445 3136.2445 3146.6794 3173.3997 3176.7383 2.5755 4.7839 3.6421 2.6978 3.9142 3.8589 3.1527 5.8200 4.0136 4.6842 1.4529 1.4093 1.4571 1.2544 1.6211 1.7515 2.3081 3.6323 4.2961 3.0273 2.5535 4.2537 3.3797 3.0524 3.1826 2.7312 3.6227 3.6668 2.7868 7.7080 3.1872 7.2546 4.5048 3.7257 1.9240 2.4179 4.3993 1.3318 1.7088 2.6908 2.1976 1.1765 1.5707 1.4842 1.8258 1.4847 3.2756 2.9725 1.7052 2.2144 1.7883 1.5512 2.0440 1.4423 1.5027 2.1523 1.9086 1.5943 2.3154 2.0549 1.9879 2.7194 1.8932 2.1191 1.3487 1.2776 1.3792 1.2997 1.3608 5.1652 1.3460 1.2584 1.2222 3.2975 1.1429 1.1655 1.0551 1.0695 1.0530 1.0448 1.0560 1.0505 1.0699 1.0510 1.0768 1.0716 2.3396 7.6627 6.3643 12.6440 1.0572 1.0615 1.0644 1.0826 1.0368 1.0363 1.0653 1.0845 1.0729 1.0718 1.0997 1.1001 1.0997 1.1003 1.1005 1.0990 1.0989 1.0890 1.0897 1.0954 1.0961 0.0001 0.0032 0.0038 0.0063 0.0148 0.0170 0.0263 0.0557 0.0468 0.0792 0.0345 0.0363 0.0412 0.0381 0.0516 0.0604 0.0976 0.2084 0.2828 0.2072 0.1875 0.3968 0.3248 0.3052 0.3206 0.3221 0.4347 0.4808 0.4575 1.4946 0.6941 1.6897 1.1567 1.1597 0.6758 0.9054 1.7113 0.5250 0.6938 1.1852 1.0616 0.5891 0.8173 0.7955 0.9837 0.8165 1.9425 1.8105 1.0708 1.4045 1.1786 1.0740 1.4399 1.0464 1.1225 1.6274 1.4697 1.2619 1.8730 1.6799 1.7116 2.3587 1.7590 1.9945 1.3175 1.2746 1.3859 1.3211 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