Gaussian 09 GINC-KIMIK2027 CBGUSER 000239996 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 246.15409999999986 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,7,8,9,15,13,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s5;;s8;s6;s6;s6;s2s5s8;s3s5s9;s1s4s7;s8;s9;s16;s17s18;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7501.inp" -scrdir="/scratch/" chk=000239996.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239996 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 16 16 17 17 18 18 19 6 15 13 14 15 7 13 14 10 11 12 15 20 21 9 13 16 14 17 22 23 24 25 26 27 28 29 30 18 31 19 32 19 33 34 1.5 1.354 1.2015 1.2015 1.2106 1.4645 1.4453 1.4453 1.5203 1.526 1.5204 1.5269 1.1214 1.1214 1.4234 1.5022 1.378 1.5022 1.378 1.0968 1.0947 1.1024 1.0975 1.0975 1.0949 1.1024 1.0948 1.0968 1.4156 1.0909 1.4156 1.0909 1.3899 1.0913 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 13 1 1 1 10 10 11 5 5 5 15 15 20 9 9 13 8 8 14 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 5 3 3 5 1 1 4 8 8 18 9 9 19 16 16 19 17 17 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 13 14 14 10 11 12 11 12 12 15 20 21 20 21 21 13 16 16 14 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 8 8 5 9 9 4 7 7 18 31 31 19 32 32 19 33 33 18 34 34 121.5541 123.1343 123.134 112.7447 108.049 99.91 108.054 113.1133 113.4674 113.1118 114.6715 109.422 109.4217 107.9189 107.9185 107.222 109.1072 121.2179 129.6748 109.1071 121.2179 129.6749 111.7238 111.6483 111.264 107.8059 106.7945 107.3541 111.3184 111.3243 111.1847 106.8094 108.0054 108.007 111.2655 111.6483 111.7264 107.3486 106.795 107.8064 124.3199 131.1804 104.4695 124.32 131.1803 104.4695 124.5521 111.7082 123.7397 117.6923 121.4452 120.8625 117.6924 121.4452 120.8625 121.0897 118.8856 120.0247 121.0896 118.8856 120.0248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 15 15 15 6 6 13 13 13 14 14 14 7 7 14 14 7 7 13 13 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 5 5 20 20 21 21 13 13 16 16 9 9 16 16 9 9 13 13 8 8 17 17 8 8 14 14 8 8 31 31 9 9 32 32 16 16 33 33 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 6 6 6 15 15 7 7 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 10 11 12 4 7 15 20 21 15 20 21 2 8 2 8 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 1 4 14 17 14 17 2 5 2 5 18 31 18 31 3 5 3 5 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 61.5591 179.987 -61.585 -0.0034 -179.9992 -83.9026 37.4945 154.701 83.9007 -154.7021 -37.4956 -9.6545 172.151 -178.5948 3.2107 9.6547 -172.151 178.5951 -3.2106 51.8985 172.7149 -67.3636 -57.7281 63.0883 -176.9901 171.688 -67.4956 52.4259 59.4471 -59.6039 179.9186 174.0634 55.0124 -65.4651 -55.1744 -174.2255 65.297 67.3064 -172.7779 -51.959 -52.4802 67.4355 -171.7456 176.9351 -63.1493 57.6696 -0.0065 179.9977 -122.2226 57.7815 122.2089 -57.7869 0.0001 179.9091 -179.9091 -0.0001 -179.8999 -1.8811 -0.0008 178.018 -0.1081 179.9022 -179.9966 0.0137 179.8994 1.881 0.0006 -178.0179 0.1083 -179.902 179.9965 -0.0138 0.108 -179.9141 -179.9022 0.0757 -0.1081 179.9141 179.9021 -0.0756 0.0 179.9775 -179.9777 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 9431 LenP2D= 30737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.53D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00394 0.00415 0.00444 0.00498 0.00687 0.00794 0.00864 0.00912 0.01039 0.01510 0.01606 0.01676 0.01729 0.01988 0.02059 0.02064 0.02127 0.02196 0.02221 0.03246 0.04085 0.04340 0.04716 0.05546 0.05602 0.05632 0.05726 0.05830 0.05868 0.06317 0.06972 0.08196 0.10417 0.13448 0.14974 0.15589 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16026 0.16176 0.16844 0.18558 0.22000 0.22401 0.22542 0.23903 0.24525 0.24776 0.24912 0.24998 0.24999 0.25062 0.25865 0.28622 0.29701 0.29786 0.30560 0.30891 0.31423 0.31446 0.31663 0.32091 0.33265 0.33575 0.33909 0.33964 0.34009 0.34036 0.34248 0.34274 0.34290 0.34623 0.34659 0.34701 0.34712 0.34776 0.36155 0.38218 0.38570 0.39694 0.40802 0.42473 0.45866 0.47830 0.49264 0.52097 0.83151 0.99445 1.04097 RFO step: Lambda=-1.17886412D-07. 1 2 0.00107254 0.00000095 0.00000056 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 2.90530 2.60248 2.37152 2.37159 2.36630 2.74756 2.69550 2.69538 2.91129 2.90475 2.91173 2.91162 2.08635 2.08630 2.67719 2.83048 2.65039 2.83091 2.65062 2.08668 2.08878 2.08080 2.08540 2.08542 2.08753 2.08071 2.08877 2.08666 2.68250 2.06822 2.68249 2.06822 2.67973 2.06973 2.06974 2.11616 2.16021 2.15953 1.95798 1.89957 1.77648 1.89977 1.95214 1.97274 1.95158 2.01107 1.90500 1.90533 1.87336 1.87170 1.89420 1.89391 2.11977 2.26950 1.89364 2.11944 2.27011 1.92983 1.90444 1.94179 1.88794 1.90329 1.89544 1.93124 1.93131 1.91586 1.89440 1.89509 1.89512 1.94203 1.90532 1.92878 1.89623 1.90276 1.88764 2.17906 2.26468 1.83939 2.17900 2.26475 1.83941 2.21171 1.94937 2.12211 2.05178 2.10821 2.12319 2.05182 2.10818 2.12318 2.11172 2.08841 2.08306 2.11183 2.08833 2.08302 1.07784 3.14119 -1.07920 0.00812 -3.13317 -1.51413 0.59448 2.66235 1.50649 -2.66809 -0.60022 -0.09007 3.06117 -3.12306 0.02818 0.08842 -3.06108 3.12147 -0.02803 0.95385 3.02829 -1.16389 -0.99519 1.07924 -3.11293 3.06675 -1.14200 0.94901 1.05169 -1.04879 -3.14018 3.07699 0.97651 -1.11488 -0.97361 -3.07409 1.11770 1.18335 -3.00714 -0.93316 -0.92944 1.16326 -3.04595 3.13221 -1.05827 1.01571 0.00805 -3.13325 -2.11771 1.02417 2.13300 -1.00831 0.00025 3.14126 -3.14069 0.00031 3.13516 -0.01673 -0.00716 3.12414 -0.00132 3.14006 3.14107 -0.00073 -3.13370 0.01633 0.00855 -3.12461 0.00098 -3.14028 -3.14134 0.00059 0.00105 -3.14077 -3.14033 0.00103 -0.00124 3.14083 3.14001 -0.00110 0.00023 3.14135 -3.14113 -0.00002 0.00012 -0.00003 0.00001 0.00001 0.00014 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 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0.00000 -0.00010 0.00000 -0.00010 -0.00001 -0.00011 -0.00003 -0.00003 0.00000 -0.00001 0.00021 -0.00002 0.00018 -0.00005 0.00000 -0.00001 0.00004 0.00002 -0.00027 0.00007 -0.00026 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00047 -0.00019 0.00004 0.00003 0.00016 0.00007 -0.00005 -0.00008 -0.00007 -0.00015 -0.00003 0.00007 -0.00008 -0.00009 -0.00007 0.00005 0.00005 0.00006 0.00005 0.00005 0.00006 0.00007 0.00007 0.00006 0.00001 0.00003 0.00005 0.00007 0.00001 0.00004 0.00001 0.00004 0.00012 0.00001 0.00001 -0.00015 0.00002 -0.00004 0.00003 -0.00028 -0.00002 -0.00002 0.00014 0.00008 0.00008 0.00006 -0.00016 0.00008 0.00008 -0.00010 0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00005 0.00004 -0.00005 0.00004 0.00006 -0.00014 0.00000 -0.00007 -0.00009 0.00009 0.00005 0.00003 0.00001 0.00003 -0.00005 0.00013 -0.00004 -0.00008 0.00003 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00013 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0.00005 0.00005 0.00005 0.00001 0.00002 0.00005 0.00006 -0.00001 0.00003 -0.00001 0.00003 0.00010 0.00001 0.00001 -0.00009 0.00002 -0.00004 0.00003 -0.00024 -0.00002 0.00000 0.00010 0.00007 0.00006 0.00006 -0.00016 0.00007 0.00008 -0.00010 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00004 0.00003 -0.00004 0.00003 0.00006 -0.00013 0.00001 -0.00006 -0.00009 0.00008 0.00004 0.00002 0.00001 0.00002 -0.00005 0.00012 -0.00003 -0.00008 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00010 0.00008 -0.00018 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00040 -0.00034 0.00101 -0.00028 -0.00155 -0.00152 -0.00152 -0.00145 -0.00142 -0.00142 0.00089 -0.00029 0.00080 -0.00038 0.00142 -0.00010 0.00151 -0.00001 0.00139 0.00147 0.00131 0.00149 0.00158 0.00142 0.00127 0.00136 0.00119 0.00098 0.00091 0.00098 0.00073 0.00066 0.00073 0.00096 0.00089 0.00096 0.00099 0.00116 0.00105 0.00124 0.00141 0.00130 0.00100 0.00116 0.00105 0.00173 0.00051 0.00183 0.00062 0.00179 0.00057 -0.00065 -0.00043 -0.00045 -0.00023 -0.00062 0.00063 -0.00085 0.00041 0.00019 -0.00005 0.00044 0.00020 -0.00121 0.00042 -0.00145 0.00017 0.00012 -0.00002 0.00039 0.00025 -0.00005 -0.00013 0.00019 0.00011 0.00002 -0.00004 0.00016 0.00010 -0.00005 0.00001 0.00003 0.00009 2.90576 2.60232 2.37156 2.37163 2.36645 2.74761 2.69545 2.69530 2.91123 2.90463 2.91171 2.91171 2.08628 2.08623 2.67712 2.83051 2.65043 2.83096 2.65066 2.08672 2.08883 2.08085 2.08546 2.08546 2.08754 2.08073 2.08881 2.08672 2.68250 2.06825 2.68248 2.06825 2.67984 2.06973 2.06974 2.11607 2.16023 2.15950 1.95801 1.89933 1.77646 1.89978 1.95224 1.97281 1.95164 2.01114 1.90484 1.90540 1.87344 1.87161 1.89425 1.89391 2.11980 2.26947 1.89363 2.11945 2.27011 1.92987 1.90448 1.94175 1.88797 1.90335 1.89532 1.93125 1.93125 1.91577 1.89449 1.89513 1.89514 1.94204 1.90534 1.92873 1.89634 1.90273 1.88757 2.17909 2.26467 1.83939 2.17901 2.26473 1.83940 2.21181 1.94945 2.12193 2.05176 2.10819 2.12323 2.05181 2.10816 2.12321 2.11171 2.08842 2.08306 2.11183 2.08833 2.08302 1.07744 3.14079 -1.07954 0.00913 -3.13345 -1.51568 0.59295 2.66082 1.50504 -2.66951 -0.60164 -0.08918 3.06089 -3.12226 0.02780 0.08984 -3.06118 3.12298 -0.02804 0.95524 3.02976 -1.16258 -0.99370 1.08082 -3.11151 3.06803 -1.14064 0.95021 1.05267 -1.04789 -3.13921 3.07772 0.97717 -1.11415 -0.97265 -3.07321 1.11866 1.18434 -3.00599 -0.93212 -0.92820 1.16467 -3.04465 3.13321 -1.05711 1.01676 0.00978 -3.13274 -2.11587 1.02479 2.13479 -1.00773 -0.00040 3.14082 -3.14114 0.00009 3.13454 -0.01610 -0.00801 3.12454 -0.00114 3.14001 3.14151 -0.00053 -3.13491 0.01675 0.00709 -3.12444 0.00110 -3.14030 -3.14095 0.00084 0.00100 -3.14090 -3.14014 0.00114 -0.00123 3.14079 3.14017 -0.00100 0.00018 3.14135 -3.14110 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000017 0.003960 0.001073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.152996e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 16 16 17 17 18 18 19 6 15 13 14 15 7 13 14 10 11 12 15 20 21 9 13 16 14 17 22 23 24 25 26 27 28 29 30 18 31 19 32 19 33 34 1.5374 1.3772 1.255 1.255 1.2522 1.4539 1.4264 1.4263 1.5406 1.5371 1.5408 1.5408 1.104 1.104 1.4167 1.4978 1.4025 1.4981 1.4026 1.1042 1.1053 1.1011 1.1035 1.1036 1.1047 1.1011 1.1053 1.1042 1.4195 1.0945 1.4195 1.0945 1.4181 1.0953 1.0953 -DE/DX = 0.0001|-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 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 6 7 7 13 1 1 1 10 10 11 5 5 5 15 15 20 9 9 13 8 8 14 6 6 6 22 22 23 6 6 6 25 25 26 6 6 6 28 28 29 2 2 5 3 3 5 1 1 4 8 8 18 9 9 19 16 16 19 17 17 18 1 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 15 13 14 14 10 11 12 11 12 12 15 20 21 20 21 21 13 16 16 14 17 17 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 5 8 8 5 9 9 4 7 7 18 31 31 19 32 32 19 33 33 18 34 34 121.2473 123.7709 123.7322 112.1839 108.8371 101.7851 108.849 111.8493 113.03 111.8175 115.2261 109.1487 109.1675 107.3355 107.2408 108.5299 108.5133 121.4541 130.0325 108.4975 121.4348 130.0677 110.5713 109.1165 111.2566 108.171 109.0504 108.6008 110.6518 110.656 109.7705 108.5413 108.5808 108.5821 111.2701 109.1666 110.511 108.6457 109.0201 108.154 124.851 129.7568 105.3894 124.8474 129.7606 105.3902 126.7214 111.6907 121.5879 117.5585 120.7917 121.6499 117.5609 120.7896 121.6495 120.9927 119.6569 119.3504 120.999 119.6525 119.3485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 15 6 6 13 13 13 14 14 14 7 7 14 14 7 7 13 13 1 1 1 11 11 11 12 12 12 1 1 1 10 10 10 12 12 12 1 1 1 10 10 10 11 11 11 5 5 20 20 21 21 13 13 16 16 9 9 16 16 9 9 13 13 8 8 17 17 8 8 14 14 8 8 31 31 9 9 32 32 16 16 33 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 6 6 6 15 15 7 7 7 7 7 7 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 9 9 9 9 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 10 11 12 4 7 15 20 21 15 20 21 2 8 2 8 3 9 3 9 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1 4 1 4 1 4 14 17 14 17 2 5 2 5 18 31 18 31 3 5 3 5 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 61.756 179.9769 -61.8334 0.4654 -179.5172 -86.7534 34.061 152.5412 86.3155 -152.8701 -34.3899 -5.1605 175.3924 -178.9384 1.6144 5.0661 -175.3868 178.8469 -1.606 54.6517 173.5081 -66.6858 -57.0202 61.8361 -178.3577 175.712 -65.4316 54.3745 60.2574 -60.0914 -179.9191 176.2985 55.9497 -63.878 -55.7839 -176.1327 64.0396 67.8007 -172.2966 -53.4663 -53.2529 66.6499 -174.5199 179.4626 -60.6347 58.1956 0.4615 -179.5222 -121.3357 58.6807 122.212 -57.7716 0.0143 179.9807 -179.9485 0.018 179.6315 -0.9586 -0.41 178.9999 -0.0758 179.9122 179.9703 -0.0417 -179.5478 0.9357 0.4896 -179.0269 0.0562 -179.9245 -179.9854 0.0339 0.0602 -179.953 -179.9277 0.0591 -0.0712 179.9563 179.9093 -0.0632 0.0134 179.986 -179.9735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 246.15409999999986 AuxInfo=1/0/N:10,11,12,18,19,16,17,7,8,9,15,13,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s5;;s8;s6;s6;s6;s2s5s8;s3s5s9;s1s4s7;s8;s9;s16;s17s18;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.588576 0.000000 3.588343 4.633656 0.000000 2.271159 4.566210 4.566222 0.000000 2.639984 2.343175 2.343177 3.655599 0.000000 1.499953 4.787497 4.787253 2.839461 4.120932 0.000000 2.386188 2.938422 2.938420 2.418742 1.464492 3.818678 0.000000 4.029471 2.465127 3.559845 5.695915 2.330351 5.209566 3.744907 0.000000 4.029406 3.559847 2.465126 5.695918 2.330353 5.209496 3.744907 1.423423 0.000000 2.444250 6.015303 4.939911 2.979903 4.885165 1.520332 4.377488 6.256155 5.959898 0.000000 2.316554 4.977727 4.977014 4.253272 4.459291 1.526011 4.641665 4.856738 4.856511 2.541965 0.000000 2.444350 4.939900 6.015214 2.980487 4.885165 1.520359 4.377743 5.959611 6.255855 2.542413 2.541965 0.000000 3.208598 1.201452 3.549103 4.500695 1.445305 4.532261 2.558821 1.502213 2.383831 5.626159 4.592574 5.053026 0.000000 3.208460 3.549103 1.201451 4.500699 1.445305 4.532124 2.558819 2.383831 1.502214 5.053129 4.592170 5.626017 2.406878 0.000000 1.353969 3.611768 3.611737 1.210628 2.518498 2.491713 1.526871 4.501520 4.501512 3.002006 3.628523 3.002342 3.375786 3.375767 0.000000 5.152578 3.176892 4.827741 6.923774 3.684399 6.164648 5.059866 1.377998 2.440953 7.320816 5.572127 6.807225 2.607428 3.696311 5.744728 0.000000 5.152477 4.827741 3.176891 6.923777 3.684399 6.164529 5.059865 2.440952 1.377997 6.807603 5.571732 7.320419 3.696310 2.607429 5.744715 2.851840 0.000000 6.076382 4.559853 5.218479 7.977880 4.661554 6.995404 6.106463 2.390771 2.773840 8.030830 6.203016 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6.359610 5.359755 9.086492 5.721398 8.067216 7.144968 3.893857 3.410776 8.799918 7.275406 9.185139 5.369530 4.789288 7.849476 3.453868 2.180133 2.175526 1.095258 7.745119 7.451574 8.191694 9.490568 9.479595 6.894245 6.531838 8.067145 9.849867 9.855119 8.877366 4.365793 2.535743 2.491699 0.000000 0.6466799 0.2330861 0.2266932 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= 212 213 213 213 213 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 10440 NPrTT= 53745 LenC2= 9380 LenP2D= 30473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.85D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.582730029017 -896.363723671538 0.219006357479 -896.889255200289 -0.525531528750 -896.921304587058 -0.032049386769 -897.011373163832 -0.090068576774 -897.037494936084 -0.026121772252 -897.040228126465 -0.002733190381 -897.040423796693 -0.000195670228 -897.040436987310 -0.000013190617 -897.040450474145 -0.000013486835 -897.040450480308 -0.000000006163 -897.040451019870 -0.000000539562 -897.040451133753 -0.000000113883 -897.040451198724 -0.000000064971 -897.040451202061 -0.000000003337 -897.040451202176 -0.000000000115 -897.040451202207 -0.000000000031 -897.040451202193 0.000000000015 -897.040451202 18 8.936904615530e+02 -5.002307049206e+03 1.757869709912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.10551671e+00 1.42053883e+00 -9.82290186e-02 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 8 8 8 8 7 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 0.020932218 0.006492540 -0.000620122 -0.022171352 -0.019043812 -0.073322940 -0.022498155 -0.008516834 0.075187017 -0.058541739 -0.031574286 0.002060109 -0.001166559 0.002321365 -0.000169415 0.004784975 0.004086073 -0.000048957 0.010560239 -0.014136815 0.001046037 -0.013793471 -0.007959457 0.011971119 -0.013736148 -0.009552389 -0.010782160 -0.009389920 -0.005584985 0.009020742 0.000793967 0.007617733 -0.000579824 -0.009418954 -0.006793740 -0.008209638 0.018775231 0.014601291 0.079524206 0.019073828 0.003158723 -0.080699827 0.043217263 0.010051173 -0.000564819 0.008957423 0.005436426 -0.011389195 0.009016078 0.007056533 0.010542544 0.004211741 0.001654485 -0.016977121 0.004108474 0.004035196 0.016590146 0.000906869 0.007240863 0.007038796 0.000917413 0.006183614 -0.007976907 0.005046666 0.002163664 0.002842613 -0.002656277 0.006570029 -0.001762650 -0.000269925 0.000578791 -0.001750886 0.000754415 -0.001712687 -0.004642618 0.000721481 -0.001055803 0.004845479 -0.004689223 0.005005940 -0.000357656 -0.000319968 0.000820758 0.001660934 -0.002689566 0.006748820 0.000765675 0.005128074 0.001734091 -0.003074729 -0.000596991 -0.000612781 -0.002542073 -0.000616793 -0.000255068 0.002597321 0.002326529 0.001576313 -0.000697398 0.002322160 0.001664237 0.000476198 0.080699827 0.018878844 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -897.056880036612 -897.056918300928 -0.000038264316 -897.056917382748 0.000000918179 -897.056918519445 -0.000001136696 -897.056918538822 -0.000000019377 -897.056918545789 -0.000000006968 -897.056918547078 -0.000000001289 -897.056918547220 -0.000000000142 -897.056918547257 -0.000000000037 -897.056918547 9 8.928140569985e+02 -4.961058162516e+03 1.737775138873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.806374 -18.774249 -18.774231 -18.761526 -14.063126 -10.034669 -10.031698 -10.031649 -9.980089 -9.961204 -9.945508 -9.945213 -9.941218 -9.941186 -9.940199 -9.939912 -9.893039 -9.889027 -9.888943 -1.008069 -0.990972 -0.973557 -0.933418 -0.893112 -0.814823 -0.753171 -0.737484 -0.713169 -0.679131 -0.630802 -0.629487 -0.623732 -0.597852 -0.567481 -0.565327 -0.529500 -0.482318 -0.479829 -0.461838 -0.450673 -0.438669 -0.425449 -0.420929 -0.415682 -0.412853 -0.402474 -0.402226 -0.390106 -0.389594 -0.381116 -0.366015 -0.363024 -0.358889 -0.350051 -0.348726 -0.344102 -0.337290 -0.333129 -0.325579 -0.310941 -0.308830 -0.292563 -0.264230 -0.259962 -0.258867 -0.257226 -0.247469 -0.228849 -0.220498 -0.125730 -0.082050 -0.047565 -0.025042 0.009043 0.036979 0.074590 0.083539 0.094413 0.095284 0.101272 0.105429 0.112212 0.118660 0.118927 0.121553 0.125776 0.130232 0.144986 0.148374 0.152218 0.160189 0.166093 0.169265 0.170467 0.173531 0.186121 0.190108 0.194247 0.198609 0.202740 0.213838 0.236119 0.236235 0.242950 0.249880 0.253379 0.264675 0.267921 0.273115 0.277641 0.282667 0.284154 0.289956 0.298994 0.300361 0.310139 0.319771 0.328683 0.336867 0.342182 0.345161 0.346826 0.354947 0.362712 0.364206 0.367708 0.370872 0.375488 0.376116 0.407365 0.409779 0.411006 0.426745 0.432393 0.433503 0.445872 0.454884 0.474031 0.480819 0.484096 0.499953 0.509067 0.521144 0.524908 0.533682 0.564918 0.584427 0.593547 0.598148 0.611609 0.624892 0.653959 0.663846 0.683163 0.718246 0.727905 0.749309 0.772800 0.773994 0.775399 0.801259 0.809961 0.838374 0.856581 0.875780 0.888156 0.893752 0.928258 0.934529 0.944124 0.944368 0.967072 0.978895 0.984755 0.989665 0.999547 1.031137 1.056565 1.066661 1.091145 1.100019 1.123637 1.124717 1.132776 1.136936 1.160038 1.169886 1.174691 1.204561 1.219348 1.228903 1.249866 1.262857 1.278984 1.304151 1.434016 1.523547 1.652602 1.696750 1.715867 1.770040 22.238475 22.384033 22.461920 22.477479 22.536438 22.554684 22.555692 22.587642 22.624442 22.625747 22.639504 22.660159 22.666417 22.764208 31.489390 41.514256 41.540963 41.546389 41.550836 29.115376 29.117013 29.117014 29.116866 22.044042 15.957439 15.954897 15.956605 15.962750 15.956131 15.951400 15.950956 15.954131 15.955441 15.956230 15.956261 15.955511 15.955633 15.955769 2.457351 2.411169 2.664929 2.792769 2.212740 1.548550 1.519089 1.567002 1.668475 1.698032 1.364865 1.348858 1.957399 1.654484 1.566829 1.709892 1.366437 1.509011 1.498800 1.418500 1.395919 1.646154 1.340311 1.596212 1.257832 1.528237 1.651621 1.168418 1.463026 1.929423 2.221525 1.530347 1.404832 1.616825 1.458997 1.131666 1.208654 1.502499 1.334455 1.131290 1.456103 1.366400 1.990307 2.082435 1.548838 2.020025 1.553397 2.250750 2.452556 2.343327 1.924202 1.552413 2.264747 1.744252 2.199938 2.269862 1.178629 1.567212 1.353378 1.907556 1.774929 1.247282 1.290084 1.125059 1.218966 1.324236 1.251833 1.734744 0.877621 1.190787 1.836997 1.254814 0.789523 1.265719 1.724326 1.322966 1.595581 1.545928 1.613342 1.288634 1.437854 1.962395 1.467214 1.477598 1.517688 1.848857 1.801192 1.871618 1.780527 1.442608 1.350921 1.334994 1.260438 1.605996 1.876412 1.279001 1.506986 2.242424 1.687716 2.159530 2.172914 1.366087 1.470576 1.839246 2.048007 1.520409 1.462376 2.014820 2.039947 2.162129 2.135594 2.183754 2.168729 2.277559 2.000414 2.190471 1.795214 1.916599 2.159978 2.549454 1.769676 2.397072 2.281729 1.573150 2.413319 3.093796 1.885226 2.220034 2.362120 3.243985 2.213731 2.360882 1.950465 2.322229 2.602886 2.808032 2.580307 2.657093 2.640780 2.649757 2.455207 2.614238 2.715250 2.733830 2.757172 2.691010 2.921462 2.885145 2.743035 3.011705 2.971419 3.035997 2.821168 2.858228 3.152947 2.861307 2.904806 2.791286 2.823353 2.646278 2.797843 2.812814 2.713835 2.795699 2.719123 2.778860 2.596700 2.646235 2.799660 2.994516 3.032018 3.091102 2.914846 2.585116 2.793612 2.913436 2.870826 3.811400 5.170503 5.179796 5.206360 5.341517 57.411417 57.405242 57.405919 57.417031 57.410141 57.403291 57.396960 57.390176 57.398479 57.368297 57.397345 57.398540 57.393798 57.386471 80.074770 105.843554 105.846780 105.842012 105.841317 8.928140569984D+02 PT2380.200S Fri Feb 2 10:32:25 2018 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 O O O O N 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 -0.282178 -0.160297 -0.160189 -0.232863 -0.244179 0.361809 -0.513884 0.177891 0.177738 -0.738146 -0.722291 -0.738362 0.115662 0.115439 0.323435 -0.365386 -0.365294 -0.214579 -0.214548 0.271650 0.271653 0.231675 0.222082 0.267430 0.231889 0.231874 0.209480 0.267505 0.222147 0.231747 0.269555 0.269531 0.241006 0.240998 0.00000 -10.03467 -10.03170 -10.03165 -9.98009 -9.96120 -9.94551 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85926 0.94918 0.90910 1.18016 0.99675 1.23549 0.40001 0.15744 0.47085 1.13254 0.85912 0.97930 0.85528 1.20187 1.07935 1.08593 0.39205 0.36772 0.24630 1.13254 0.85912 0.97930 0.85528 1.20015 1.09365 1.07334 0.39041 0.37974 0.23587 1.13253 0.85915 0.97394 0.86553 1.09376 1.25827 1.02600 0.24869 0.41621 0.38401 1.15922 0.83097 0.82589 0.70463 1.01081 1.09659 0.97533 0.20718 0.34187 0.05576 1.17464 0.81393 0.75853 0.44578 0.78421 0.75521 0.91171 0.00867 0.01404 0.00369 1.17423 0.81419 0.73167 0.69347 0.77594 0.90035 0.99871 0.03414 0.16502 0.21025 1.17431 0.81378 0.75128 0.49718 0.87557 0.82419 0.92301 0.04095 0.14745 -0.23008 1.17431 0.81378 0.75126 0.49724 0.87509 0.82753 0.91998 0.04154 0.14439 -0.22738 1.17422 0.81430 0.72477 0.70190 0.91034 0.94152 0.87062 0.20525 0.22240 0.14062 1.17424 0.81425 0.72687 0.69953 0.90723 0.87412 0.93485 0.18474 0.14787 0.23684 1.17422 0.81430 0.72478 0.70168 0.90935 0.93981 0.87316 0.20462 0.21735 0.14637 1.17454 0.81389 0.79414 0.22351 0.85329 0.78735 0.84523 0.14836 0.16205 0.08643 1.17454 0.81389 0.79411 0.22373 0.85388 0.78235 0.84956 0.14791 0.16857 0.08081 1.17465 0.81402 0.81099 0.22257 0.90055 0.81412 0.72069 0.02654 0.03455 0.15500 1.17439 0.81402 0.75548 0.55903 0.85860 0.79079 0.95941 0.09509 0.16408 0.18304 1.17439 0.81402 0.75548 0.55904 0.85857 0.79054 0.95964 0.09525 0.16288 0.18411 1.17444 0.81415 0.75941 0.52473 0.87718 0.79908 0.91823 0.14888 0.19190 0.00299 1.17444 0.81415 0.75942 0.52468 0.87683 0.80183 0.91584 0.14729 0.20519 -0.00874 0.50188 0.22057 0.50190 0.22045 0.50851 0.26318 0.50836 0.27853 0.50715 0.22764 0.50912 0.26026 0.50913 0.26041 0.50846 0.28545 0.50714 0.22789 0.50843 0.27854 0.50847 0.26311 0.51083 0.21936 0.51084 0.21941 0.51419 0.24656 0.51419 0.24658 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 O O O O N 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 -0.290653 -0.199472 -0.199415 -0.258100 -0.208247 0.329592 -0.497978 0.182329 0.182245 -0.705953 -0.700547 -0.705649 0.111205 0.110639 0.326311 -0.353935 -0.353912 -0.210997 -0.210936 0.277544 0.277651 0.228310 0.213117 0.265211 0.230627 0.230465 0.206092 0.264970 0.213030 0.228422 0.269812 0.269749 0.239252 0.239224 0.00000 1.14003144e+00 1.53140610e+00 -1.00986634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8977 3.8924 -0.2567 4.8594 -96.9838 -107.3020 -119.1813 -3.1983 0.3489 -0.8145 10.8386 0.5203 -11.3589 -3.1983 0.3489 -0.8145 116.9492 -14.8193 -4.0017 16.6207 76.8478 -5.2545 23.9825 19.8353 3.9269 0.6119 -4669.8219 -1206.5334 -1082.4418 -6.0899 -6.0866 -40.5413 2.6310 -11.5695 4.3998 -996.7501 -903.4357 -385.1152 6.4802 6.2104 34.1955 0 -897.0569185 8.711E-9 3.557E-5 8.0582359,0.3868635,-8.4450994,-2.3778911,0.2593825,-0.6055299 C01 [X(C14H15N1O4)] 1.1400314 1.5314061 -0.1009866 @ 0.000070377 -0.000126583 -0.000007317 -0.000007983 0.000012279 -0.000012006 0.000018812 -0.000025008 0.000007625 -0.000121662 -0.000076142 -0.000007477 0.000040506 -0.000004628 -0.000002549 -0.000081458 0.000124405 -0.000008086 0.000007818 -0.000023774 0.000008982 -0.000003071 0.000023499 0.000055040 0.000017867 -0.000015656 -0.000053004 0.000037635 -0.000017750 -0.000008989 -0.000006089 -0.000014068 -0.000001399 -0.000011549 -0.000007966 0.000027408 0.000017394 -0.000070556 -0.000001386 -0.000073555 0.000053658 -0.000002044 0.000106599 0.000138370 0.000045848 -0.000007326 0.000011051 -0.000010885 0.000001762 -0.000001276 0.000005544 0.000004265 0.000000517 -0.000025248 0.000002109 0.000005635 0.000023164 0.000014231 0.000018316 -0.000000552 -0.000005609 -0.000003453 -0.000021609 0.000007703 0.000010538 0.000009026 -0.000024333 -0.000000931 -0.000000377 -0.000009261 -0.000010857 0.000001157 -0.000000247 0.000001095 -0.000014886 0.000003593 -0.000005203 0.000011999 -0.000008945 -0.000003428 0.000007505 -0.000003999 -0.000008194 0.000001472 0.000002025 0.000016329 -0.000010596 0.000010941 -0.000004466 -0.000013319 0.000002732 0.000001404 -0.000009212 0.000003802 0.000003166 0.000007606 -0.000002038 -0.000001473 -0.000007479 -0.000003044 0.000001149 0.000006043 246.15409999999986 AuxInfo=1/0/N:10,11,12,18,19,16,17,7,8,9,15,13,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s5;;s8;s6;s6;s6;s2s5s8;s3s5s9;s1s4s7;s8;s9;s16;s17s18;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000239996 EM64L-G09RevD.01 2-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.15409999999986 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,7,8,9,15,13,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s5;;s8;s6;s6;s6;s2s5s8;s3s5s9;s1s4s7;s8;s9;s16;s17s18;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8094.inp" -scrdir="/scratch/" chk=000239996-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000239996 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 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000177 0.000049 0.078894 0.029662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.388767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.4120462027 220 516 220 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:10,11,12,18,19,16,17,7,8,9,15,13,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s5;;s8;s6;s6;s6;s2s5s8;s3s5s9;s1s4s7;s8;s9;s16;s17s18;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.651252 0.000000 3.650974 4.706771 0.000000 2.350914 4.631614 4.614668 0.000000 2.669680 2.378101 2.378040 3.688536 0.000000 1.537417 4.896332 4.881324 2.939873 4.191220 0.000000 2.416412 2.958858 2.957906 2.441951 1.453947 3.882141 0.000000 4.116595 2.494521 3.590479 5.777784 2.326380 5.363818 3.735461 0.000000 4.116841 3.590457 2.494805 5.773983 2.326527 5.360039 3.735433 1.416707 0.000000 2.503308 6.137883 5.031392 3.095723 4.965954 1.540587 4.460190 6.408128 6.111334 0.000000 2.385738 5.143363 5.141588 4.377339 4.593947 1.537130 4.751338 5.102396 5.102186 2.549279 0.000000 2.503682 5.075863 6.131531 3.090554 4.982509 1.540819 4.467882 6.142680 6.426342 2.569985 2.548990 0.000000 3.266563 1.254954 3.566325 4.558022 1.426398 4.646550 2.540518 1.497823 2.366029 5.740461 4.778315 5.204306 0.000000 3.267037 3.566309 1.254994 4.549707 1.426335 4.639315 2.540004 2.365983 1.498052 5.171412 4.778145 5.748338 2.367580 0.000000 1.377170 3.656485 3.647872 1.252190 2.529312 2.541035 1.540765 4.550188 4.548388 3.073377 3.711714 3.074415 3.404677 3.400413 0.000000 5.262751 3.204408 4.881430 7.035758 3.703763 6.349706 5.072731 1.402525 2.459227 7.505668 5.848250 7.022809 2.629265 3.705906 5.818677 0.000000 5.263174 4.881252 3.205452 7.029587 3.704147 6.343170 5.072929 2.459102 1.402650 6.984336 5.847702 7.521152 3.705895 2.629961 5.815966 2.880087 0.000000 6.196074 4.592803 5.270299 8.100132 4.683291 7.195549 6.122038 2.413362 2.798977 8.231074 6.500656 8.035574 3.862935 4.275885 6.854162 1.419519 2.469680 0.000000 6.196150 5.269636 4.593732 8.097418 4.683391 7.192593 6.122068 2.798738 2.413494 8.001835 6.500279 8.254525 4.275523 3.863458 6.852951 2.469609 1.419513 1.418054 0.000000 3.131978 2.664525 3.942797 2.731049 2.094272 4.509819 1.104046 4.089615 4.389591 5.217812 5.436816 4.761718 2.692870 3.391078 2.146299 5.304006 5.771177 6.492457 6.685730 0.000000 3.136534 3.941725 2.666624 2.723963 2.094492 4.508786 1.104024 4.389273 4.090334 4.750764 5.441112 5.218230 3.390631 2.693922 2.145032 5.770389 5.305393 6.685640 6.493189 1.792349 0.000000 2.706650 6.299963 4.361448 3.560260 4.784505 2.188194 4.454478 6.166685 5.640125 1.104223 2.784200 3.522937 5.690326 4.689400 3.316635 7.295418 6.370547 7.871342 7.465467 5.372951 4.587483 0.000000 3.461625 7.030500 6.032258 4.038363 6.004126 2.170373 5.541018 7.286299 7.012142 1.105335 2.800629 2.854266 6.683731 6.174309 4.119305 8.293641 7.798351 8.967399 8.745731 6.258730 5.853981 1.789507 0.000000 2.814856 6.306713 5.225033 2.471197 5.098991 2.194511 4.293538 6.844266 6.564592 1.101114 3.510701 2.798810 5.993571 5.445638 2.866243 8.031729 7.542259 8.850124 8.635369 4.952081 4.451753 1.795964 1.791832 0.000000 2.609310 4.508152 5.369834 4.725395 4.426775 2.185661 4.766982 4.561926 4.834878 3.508061 1.103548 2.774206 4.279624 4.754335 3.928746 5.131411 5.616354 5.862530 6.077325 5.311123 5.612438 3.784635 3.820107 4.354583 0.000000 2.607877 5.348458 4.500413 4.727506 4.411634 2.185719 4.760458 4.807098 4.538404 2.776026 1.103556 3.507889 4.731257 4.265027 3.927302 5.585053 5.107419 6.045944 5.834147 5.600541 5.313710 2.553910 3.126422 3.788420 1.791693 0.000000 3.380018 6.150259 6.140584 5.113405 5.695299 2.175270 5.786020 6.138840 6.136250 2.826196 1.104673 2.827088 5.853699 5.849390 4.629685 6.786860 6.781891 7.368552 7.366159 6.444803 6.446434 3.171029 2.626133 3.834229 1.793045 1.793066 0.000000 2.824948 5.294653 6.302783 2.473836 5.129899 2.194846 4.316205 6.610629 6.871969 2.790844 3.510733 1.101062 5.497613 6.009281 2.879685 7.596282 8.054032 8.681544 8.882267 4.484789 4.960941 3.795249 3.173163 2.567658 3.791687 4.355156 3.830228 0.000000 3.461173 6.069177 7.019536 4.044117 6.015520 2.171219 5.549105 7.032912 7.294572 2.865123 2.791206 1.105328 6.198813 6.685160 4.124336 7.825068 8.297713 8.766723 8.978043 5.866092 6.261868 3.873037 2.706743 3.202039 3.109086 3.814017 2.617398 1.792288 0.000000 2.696814 4.403538 6.300561 3.534953 4.799655 2.187623 4.449945 5.682635 6.197423 3.521644 2.792020 1.104211 4.724614 5.704633 3.301445 6.424160 7.328188 7.518162 7.914693 4.579897 5.362334 4.353087 3.868804 3.794576 2.561026 3.788982 3.186140 1.795573 1.789299 0.000000 5.651540 3.064170 5.766388 7.329535 4.240401 6.677658 5.473569 2.176347 3.452250 7.964174 6.203392 7.126544 2.933519 4.539635 6.171429 1.094452 3.974487 2.200748 3.468574 5.512114 6.282617 7.890616 8.719812 8.461783 5.351780 6.117568 7.096869 7.692653 7.909354 6.385936 0.000000 5.652321 5.766439 3.065627 7.319185 4.241044 6.666814 5.473950 3.452172 2.176440 7.080577 6.202583 7.971518 4.539817 2.934429 6.167008 3.974490 1.094455 3.468623 2.200740 6.284111 5.514320 6.326020 7.874612 7.628044 6.149447 5.332677 7.088605 8.472704 8.716140 7.915951 5.068850 0.000000 7.151010 5.358662 6.360292 9.090721 5.721239 8.071824 7.144905 3.410667 3.894090 9.163885 7.275976 8.837372 4.788693 5.369879 7.851312 2.180181 3.453924 1.095252 2.175542 7.450587 7.744821 8.834097 9.847316 9.821429 6.559265 6.861911 8.070961 9.530202 9.514936 8.249504 2.535825 4.365816 0.000000 7.151147 6.359610 5.359756 9.086492 5.721398 8.067216 7.144968 3.893857 3.410776 8.799917 7.275406 9.185139 5.369530 4.789288 7.849476 3.453868 2.180133 2.175526 1.095258 7.745119 7.451573 8.191694 9.490568 9.479595 6.894245 6.531838 8.067145 9.849867 9.855119 8.877366 4.365793 2.535743 2.491699 0.000000 C14H15NO4 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 0 246.15409999999986 AuxInfo=1/0/N:10,11,12,18,19,16,17,7,8,9,15,13,14,6,5,4,2,3,1/E:(1,2,3)(4,5)(6,7)(9,10)(12,13)(17,18)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:34OO1O1O1NCCC3C3CCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s1;s5;;s8;s6;s6;s6;s2s5s8;s3s5s9;s1s4s7;s8;s9;s16;s17s18;s7;s7;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6466799 0.2330861 0.2266932 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= 10440 NPrTT= 53745 LenC2= 9380 LenP2D= 30473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 6.85D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -896.593309241110 -896.242816142377 0.350493098734 -896.886140730722 -0.643324588345 -896.940032080531 -0.053891349809 -897.013147661678 -0.073115581146 -897.051812648802 -0.038664987124 -897.056430305955 -0.004617657153 -897.056799731500 -0.000369425545 -897.056825441556 -0.000025710056 -897.056913689778 -0.000088248223 -897.056912242790 0.000001446988 -897.056914439364 -0.000002196573 -897.056914474289 -0.000000034925 -897.056914608431 -0.000000134142 -897.056914612040 -0.000000003609 -897.056914612395 -0.000000000355 -897.056914612481 -0.000000000086 -897.056914612491 -0.000000000010 -897.056914612 18 8.928140745980e+02 -4.961058269349e+03 1.737775233936e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907137. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 4.62D+02 1.48D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 2.83D+02 3.73D+00. 102 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 7.87D-01 1.13D-01. 102 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 5.85D-04 4.09D-03. 74 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 8.82D-08 2.62D-05. 15 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 6.39D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 1.47D-15 6.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 499 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.454 36.880 138.340 -0.479 0.428 166.950 328.705 101.470 241.852 -1.688 1.980 407.950 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2606S Fri Feb 2 10:43:35 2018 -18.80637 -18.77425 -18.77423 -18.76154 -14.06312 -10.03467 -10.03169 -10.03165 -9.98009 -9.96120 -9.94551 -9.94521 -9.94122 -9.94119 -9.94020 -9.93991 -9.89304 -9.88903 -9.88894 -1.00807 -0.99097 -0.97356 -0.93342 -0.89311 -0.81482 -0.75317 -0.73748 -0.71317 -0.67913 -0.63080 -0.62949 -0.62373 -0.59785 -0.56748 -0.56532 -0.52950 -0.48232 -0.47983 -0.46184 -0.45067 -0.43867 -0.42545 -0.42093 -0.41568 -0.41285 -0.40247 -0.40222 -0.39011 -0.38959 -0.38111 -0.36601 -0.36302 -0.35889 -0.35005 -0.34872 -0.34410 -0.33729 -0.33313 -0.32558 -0.31094 -0.30883 -0.29256 -0.26423 -0.25996 -0.25887 -0.25723 -0.24747 -0.22885 -0.22050 -0.12573 -0.08205 -0.04757 -0.02504 0.00905 0.03698 0.07460 0.08355 0.09441 0.09528 0.10127 0.10543 0.11221 0.11866 0.11893 0.12156 0.12578 0.13024 0.14501 0.14840 0.15223 0.16019 0.16609 0.16927 0.17047 0.17354 0.18613 0.19011 0.19425 0.19862 0.20276 0.21384 0.23612 0.23623 0.24297 0.24989 0.25338 0.26468 0.26794 0.27312 0.27765 0.28267 0.28416 0.28997 0.29901 0.30038 0.31015 0.31977 0.32869 0.33686 0.34219 0.34515 0.34682 0.35497 0.36272 0.36419 0.36771 0.37089 0.37549 0.37612 0.40737 0.40977 0.41102 0.42674 0.43242 0.43349 0.44585 0.45490 0.47402 0.48082 0.48412 0.49997 0.50900 0.52113 0.52491 0.53369 0.56492 0.58443 0.59355 0.59815 0.61161 0.62488 0.65398 0.66385 0.68318 0.71826 0.72790 0.74932 0.77280 0.77398 0.77540 0.80127 0.80997 0.83837 0.85660 0.87578 0.88815 0.89376 0.92827 0.93452 0.94413 0.94437 0.96707 0.97891 0.98476 0.98966 0.99956 1.03114 1.05657 1.06666 1.09115 1.10002 1.12364 1.12472 1.13278 1.13695 1.16004 1.16988 1.17469 1.20456 1.21937 1.22891 1.24988 1.26286 1.27899 1.30415 1.43402 1.52355 1.65261 1.69674 1.71587 1.77006 22.23848 22.38404 22.46192 22.47748 22.53644 22.55468 22.55569 22.58764 22.62444 22.62575 22.63950 22.66016 22.66642 22.76421 31.48939 41.51426 41.54096 41.54639 41.55084 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 O O O O N 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 -0.290672 -0.199449 -0.199479 -0.258090 -0.208288 0.329407 -0.497966 0.182235 0.182281 -0.705866 -0.700504 -0.705579 0.111172 0.110840 0.326421 -0.353899 -0.353958 -0.210996 -0.210962 0.277532 0.277629 0.228302 0.213115 0.265207 0.230613 0.230454 0.206074 0.264952 0.213026 0.228400 0.269800 0.269755 0.239257 0.239236 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.290672 -0.199449 -0.199479 -0.258090 -0.208288 0.329407 0.057195 0.182235 0.182281 0.000758 -0.033364 0.000800 0.111172 0.110840 0.326421 -0.084099 -0.084202 0.028262 0.028273 0.00000 1.14829360e+00 1.52848759e+00 -1.16157310e-02 1.95453605e+02 3.68803511e+01 1.38340121e+02 -4.78881898e-01 4.27599627e-01 1.66950059e+02 -5.2728 -5.0717 0.0007 0.0007 0.0009 5.8302 8.7087 20.0815 32.4755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.9824 19.9822 32.4065 69.9032 96.4162 112.8862 138.2686 160.9058 168.9978 183.5069 220.8362 225.8744 241.8650 247.6270 269.9138 297.3603 318.5509 331.9324 359.9895 402.2982 412.3799 426.7347 429.2015 455.3905 522.9049 544.9773 549.5180 582.6066 615.2276 658.7174 681.9496 702.9142 716.6476 754.9154 785.6136 798.3929 802.9521 828.7262 888.7265 906.8164 916.9742 926.2817 937.6162 956.6164 974.3947 976.5545 1006.2728 1018.6684 1031.1493 1032.8287 1072.3578 1097.9302 1151.5631 1168.5659 1172.4952 1206.5619 1217.3220 1259.5201 1274.5143 1283.0427 1308.2682 1329.7335 1367.0954 1376.0879 1379.2661 1401.4100 1414.2043 1420.5087 1445.2280 1453.9531 1454.0693 1466.4044 1466.7321 1471.2507 1479.7605 1501.6763 1614.7293 1619.0215 1630.6746 1633.0433 1682.3736 2991.6669 2991.9975 2997.4470 3028.7257 3084.0167 3086.3433 3092.4394 3097.2678 3099.9261 3115.7558 3119.4474 3139.9422 3153.1583 3164.5587 3174.8489 4.1167 4.9322 5.0455 4.4833 7.3798 2.8992 4.9270 5.4065 1.1463 5.9184 2.7096 1.0729 1.0985 4.1968 4.4183 3.6192 8.5604 2.5422 6.1067 2.8841 2.8646 3.0193 2.7853 4.8820 7.0077 3.7265 8.5679 3.8275 9.5656 4.8314 6.8929 5.4848 3.3697 4.6739 5.3239 1.7965 3.5844 4.5909 4.6047 1.3935 1.5827 1.7927 3.6050 1.2030 1.4136 5.8557 1.3467 1.9993 1.4269 1.4284 2.5694 3.0250 2.8989 1.1650 2.0262 3.1927 3.9858 3.0752 3.2070 1.4830 1.3509 1.4432 5.3783 1.2197 1.2346 1.2138 2.3448 1.5644 1.0462 2.7292 2.5413 1.0562 1.0519 1.0673 1.0524 1.0563 7.7051 7.8365 10.3664 11.9962 11.9960 1.0356 1.0363 1.0368 1.0590 1.0992 1.0992 1.1025 1.0990 1.1005 1.1002 1.0995 1.0864 1.0905 1.0956 1.1004 0.0000 0.0012 0.0031 0.0129 0.0404 0.0218 0.0555 0.0825 0.0193 0.1174 0.0779 0.0323 0.0379 0.1516 0.1896 0.1886 0.5118 0.1650 0.4663 0.2750 0.2870 0.3239 0.3023 0.5965 1.1289 0.6521 1.5244 0.7655 2.1332 1.2352 1.8887 1.5967 1.0197 1.5694 1.9360 0.6747 1.3616 1.8577 2.1428 0.6752 0.7841 0.9063 1.8673 0.6486 0.7907 3.2902 0.8034 1.2223 0.8939 0.8977 1.7408 2.1484 2.2649 0.9373 1.6412 2.7384 3.4800 2.8743 3.0693 1.4384 1.3623 1.5036 5.9223 1.3607 1.3838 1.4045 2.7630 1.8598 1.2875 3.3993 3.1658 1.3381 1.3333 1.3611 1.3577 1.4034 11.8366 12.1026 16.2410 18.8490 20.0047 5.4610 5.4660 5.4883 5.7238 6.1600 6.1692 6.2120 6.2118 6.2310 6.2930 6.3035 6.3107 6.3883 6.4645 6.5351 0.0354 0.6577 0.5893 2.2563 5.1122 0.1227 0.0050 4.5825 0.0786 0.1969 3.0936 0.2500 0.0501 3.6491 0.8760 8.8812 9.3588 1.7738 3.2358 4.1824 1.9818 1.3903 1.5003 0.0000 5.9794 6.0457 10.0404 0.4177 35.3746 0.0031 0.1068 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