Gaussian 09 GINC-KIMIK2019 CBGUSER 000291907 EM64L-G09RevD.01 10-Apr-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 218.1439999999999 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,8,9,6,11,12,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1s6;s4;s2s8;s5;s3s7;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26079.inp" -scrdir="/scratch/" chk=000291907.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 000291907 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 5 7 5 9 11 12 5 6 8 10 7 18 19 11 20 9 21 22 23 24 25 26 27 28 29 13 14 15 30 16 31 17 32 17 33 34 1.4459 1.4439 1.4404 1.4476 1.4564 1.3791 1.5024 1.4967 1.4969 1.5068 1.5451 1.1086 1.1116 1.5371 1.1084 1.5399 1.1125 1.1055 1.1031 1.1006 1.0983 1.0985 1.1006 1.1027 1.1055 1.3991 1.4105 1.4005 1.0842 1.3909 1.0864 1.3956 1.0903 1.4036 1.0902 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 5 5 6 1 1 1 2 2 4 4 4 4 7 7 18 1 1 1 6 6 11 4 4 4 9 9 21 2 2 2 8 8 23 5 5 5 25 25 26 3 3 3 7 7 28 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 9 12 6 8 8 2 4 10 4 10 10 7 18 19 18 19 19 6 11 20 11 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 7 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 110.7714 110.8662 117.9726 106.7591 106.5728 114.3149 107.0354 107.5412 107.7328 107.9108 108.7823 117.3955 106.0686 113.5343 107.0463 112.0994 110.993 107.0364 104.8934 106.6048 104.911 113.9801 113.5107 111.9835 105.8257 106.7877 112.8721 111.4465 112.7947 107.0216 105.5163 107.0324 104.9122 113.5659 114.3756 110.6425 110.9763 111.063 110.4074 108.3176 107.9747 107.987 103.7212 109.6599 109.5086 111.7672 111.8494 110.1342 125.381 112.5158 122.1017 118.1082 121.9394 119.9519 118.3689 119.6923 121.9381 120.8519 119.2247 119.9233 120.5893 119.6961 119.7145 119.9798 120.1889 119.8311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 7 5 5 5 9 9 9 5 5 5 12 12 12 11 11 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 2 2 2 4 4 4 4 4 4 18 18 18 19 19 19 1 1 1 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 3 3 14 14 3 3 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 7 7 7 5 5 5 9 9 9 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 2 4 10 6 11 20 1 4 10 8 23 24 7 28 29 13 14 1 2 10 1 2 10 7 18 19 7 18 19 9 21 22 9 21 22 25 26 27 25 26 27 25 26 27 1 11 20 1 11 20 1 11 20 3 28 29 3 28 29 3 28 29 2 23 24 2 23 24 2 23 24 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 34 -103.422 12.3116 139.7363 -19.5953 101.6135 -139.4625 110.1694 -5.3178 -133.6835 14.8131 -106.4528 135.9571 -178.0262 -58.5151 62.4399 -1.4073 179.0321 0.6334 115.7878 -120.9404 -121.9327 -6.7783 116.4935 -12.1654 -135.7026 106.407 105.412 -18.1253 -136.0157 15.3842 -103.4625 139.2074 -102.2997 138.8536 21.5235 177.6239 -61.8226 57.9365 61.926 -177.5205 -57.7614 -60.9017 59.6519 179.4109 19.2464 -96.9811 133.2045 143.6792 27.4517 -102.3627 -96.684 147.0885 17.2741 -168.6967 73.2427 -50.7748 -53.4708 -171.5315 64.4511 77.1014 -40.9592 -164.9767 -18.4602 98.46 -133.232 97.2544 -145.8255 -17.5174 -142.3319 -25.4117 102.8963 -179.5345 0.7429 -0.0138 -179.7363 179.5663 -0.7162 -0.0107 179.7068 0.0824 -179.8963 179.8106 -0.1681 -0.0324 179.9127 -179.7432 0.202 -0.1261 179.999 179.8524 -0.0225 0.1004 179.9757 -179.8448 0.0305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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= 9316 NPrTT= 47379 LenC2= 8399 LenP2D= 27674. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.36D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00240 0.00517 0.00658 0.00780 0.00942 0.01894 0.02016 0.02033 0.02076 0.02090 0.02094 0.02105 0.02116 0.02125 0.02151 0.02408 0.03223 0.03877 0.04267 0.04440 0.04836 0.05460 0.05557 0.05867 0.05888 0.05950 0.05981 0.06146 0.06519 0.07100 0.07804 0.08260 0.08717 0.08903 0.09325 0.10783 0.10975 0.11133 0.11929 0.13034 0.13461 0.15421 0.15951 0.15998 0.15999 0.16002 0.16004 0.16021 0.16039 0.16722 0.18635 0.20711 0.21348 0.21943 0.22006 0.22170 0.23546 0.24476 0.25250 0.25745 0.26790 0.27541 0.28780 0.29795 0.31285 0.31968 0.32172 0.32470 0.32497 0.32810 0.32862 0.33178 0.33291 0.33404 0.33611 0.33627 0.33814 0.33860 0.34245 0.34789 0.34888 0.35197 0.35251 0.35528 0.37344 0.38069 0.39370 0.39800 0.41550 0.41825 0.45477 0.45858 0.46629 0.49702 0.56878 RFO step: Lambda=-1.65778258D-05. 1 2 3 0.00177403 0.00000229 0.00000000 0.00055957 0.00055957 0.00055957 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.78552 2.79714 2.83280 2.79553 2.78205 2.65932 2.80466 2.82094 2.81090 2.87683 2.93466 2.08700 2.08661 2.90003 2.08395 2.93300 2.08873 2.08364 2.09556 2.08312 2.08242 2.08186 2.08365 2.09192 2.09299 2.67764 2.67835 2.67433 2.06745 2.66209 2.06837 2.66798 2.07103 2.67833 2.07070 2.06918 1.90762 1.90326 2.05490 1.90444 1.88536 2.08412 1.96102 1.85855 1.87054 1.85340 1.86549 2.05760 1.83652 1.94700 1.92294 1.94490 1.92388 1.88878 1.81654 1.91341 1.86573 2.00967 1.95288 1.89885 1.82041 1.91286 1.93295 1.92642 1.98000 1.89029 1.81135 1.93030 1.87409 1.95582 1.98191 1.90676 1.91968 1.91846 1.91099 1.91100 1.89900 1.90450 1.84760 1.93053 1.92557 1.91420 1.94502 1.90080 2.16732 2.01347 2.10239 2.07945 2.11605 2.08768 2.08832 2.07270 2.12216 2.10978 2.07904 2.09437 2.10373 2.08399 2.09547 2.08270 2.10028 2.10021 -1.72738 0.29477 2.51170 -0.42294 1.73570 -2.49206 1.92058 -0.10467 -2.31549 0.38036 -1.72020 2.48393 -3.11815 -1.04578 1.05848 -0.01317 3.13053 -0.03528 2.05800 -2.13553 -2.32600 -0.23272 1.85694 -0.21920 -2.33067 1.85432 1.95969 -0.15179 -2.24999 0.46211 -1.60045 2.59822 -1.72589 2.49474 0.41021 -3.11541 -1.01002 1.08188 1.06192 -3.11587 -1.02397 -1.02140 1.08399 -3.10730 0.38570 -1.70910 2.39408 2.49855 0.40375 -1.77625 -1.68718 2.50120 0.32120 3.04133 0.95818 -1.14798 -1.20120 2.99884 0.89268 1.00669 -1.07646 3.10056 -0.51090 1.57230 -2.53999 1.54235 -2.65764 -0.48675 -2.61582 -0.53262 1.63828 -3.13695 0.00855 0.00244 -3.13525 3.13751 -0.00729 -0.00206 3.13632 -0.00085 -3.14087 3.13690 -0.00312 0.00007 3.13975 -3.13821 0.00146 -0.00110 -3.14067 3.13890 -0.00066 0.00149 3.14106 -3.13817 0.00140 -0.00080 0.00021 -0.00011 0.00005 -0.00026 0.00014 -0.00001 0.00022 -0.00016 0.00009 -0.00006 -0.00003 0.00001 -0.00004 0.00000 -0.00024 -0.00004 -0.00011 -0.00009 0.00004 0.00000 -0.00003 -0.00001 -0.00003 -0.00008 0.00003 -0.00017 -0.00017 -0.00004 -0.00004 -0.00001 -0.00005 -0.00002 -0.00009 -0.00003 -0.00003 0.00007 -0.00007 -0.00043 0.00010 -0.00008 0.00012 0.00020 0.00002 -0.00020 0.00004 -0.00009 0.00006 -0.00029 0.00008 0.00012 0.00016 0.00000 -0.00007 0.00003 -0.00030 0.00006 0.00038 -0.00019 0.00000 0.00006 -0.00002 -0.00001 0.00003 -0.00005 -0.00001 0.00000 0.00012 -0.00008 -0.00005 0.00006 -0.00005 -0.00008 -0.00012 0.00008 0.00006 0.00001 0.00004 0.00034 -0.00007 -0.00020 -0.00010 0.00002 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00004 -0.00005 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00008 0.00024 0.00020 -0.00024 0.00007 -0.00006 0.00025 0.00010 0.00006 -0.00002 -0.00003 0.00000 0.00008 0.00013 -0.00004 0.00007 0.00007 -0.00020 0.00006 0.00001 -0.00038 -0.00012 -0.00017 0.00009 0.00003 -0.00001 0.00018 0.00012 0.00008 0.00013 0.00008 0.00010 -0.00004 -0.00010 -0.00007 0.00009 0.00004 0.00007 0.00001 -0.00004 -0.00001 -0.00001 -0.00006 -0.00003 0.00000 0.00014 -0.00001 0.00000 0.00014 0.00000 0.00002 0.00016 0.00001 -0.00001 -0.00008 -0.00003 0.00005 -0.00001 0.00004 0.00009 0.00002 0.00007 -0.00009 0.00003 -0.00002 -0.00006 0.00006 0.00001 -0.00008 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00090 0.00056 -0.00088 0.00026 -0.00043 0.00024 -0.00114 -0.00063 -0.00060 0.00031 0.00030 -0.00002 -0.00012 -0.00051 0.00002 0.00049 -0.00015 0.00009 -0.00010 -0.00002 -0.00006 -0.00007 -0.00004 0.00004 0.00003 0.00005 -0.00042 -0.00028 0.00000 -0.00008 0.00006 0.00003 -0.00002 -0.00017 -0.00004 -0.00004 -0.00155 -0.00178 -0.00058 -0.00166 -0.00118 0.00072 0.00135 -0.00162 0.00007 -0.00139 0.00062 0.00088 -0.00153 0.00008 0.00016 0.00019 0.00021 0.00082 -0.00020 -0.00036 0.00012 -0.00005 0.00016 0.00026 -0.00134 0.00035 0.00032 0.00037 -0.00039 0.00058 -0.00015 -0.00021 -0.00012 -0.00015 0.00044 0.00008 -0.00049 -0.00057 0.00028 0.00026 0.00029 0.00019 -0.00062 0.00039 0.00009 0.00015 0.00028 -0.00028 0.00005 -0.00011 0.00005 -0.00002 0.00006 -0.00004 0.00001 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0.00053 0.00034 0.00070 -0.00002 -0.00016 0.00008 0.00018 0.00004 0.00028 0.00033 0.00010 0.00020 0.00034 0.00011 0.00021 0.00062 0.00040 0.00049 -0.00028 -0.00040 -0.00042 0.00053 0.00041 0.00038 0.00047 0.00035 0.00033 0.00480 0.00483 0.00513 0.00503 0.00506 0.00537 0.00501 0.00504 0.00534 -0.00020 -0.00030 -0.00080 -0.00108 -0.00118 -0.00168 -0.00098 -0.00108 -0.00158 -0.00001 -0.00006 -0.00006 -0.00012 0.00009 0.00000 0.00014 0.00005 0.00002 -0.00004 0.00008 0.00001 -0.00017 0.00003 -0.00008 0.00012 -0.00005 -0.00008 0.00001 -0.00002 0.00013 0.00016 -0.00008 -0.00005 0.00013 0.00035 -0.00016 -0.00059 -0.00024 0.00035 0.00056 0.00070 0.00042 0.00013 -0.00022 -0.00016 -0.00013 -0.00017 0.00003 -0.00008 -0.00022 0.00006 -0.00013 0.00005 -0.00008 -0.00003 -0.00012 -0.00002 -0.00008 0.00006 -0.00037 -0.00029 -0.00008 -0.00006 0.00000 -0.00004 -0.00005 -0.00023 -0.00006 -0.00007 0.00017 -0.00004 0.00008 -0.00053 -0.00017 -0.00090 0.00002 0.00022 0.00026 0.00016 0.00011 -0.00078 0.00040 -0.00002 -0.00094 0.00013 -0.00039 0.00075 -0.00007 -0.00012 -0.00031 0.00029 -0.00023 0.00037 0.00017 -0.00057 0.00017 0.00012 -0.00060 0.00067 0.00010 0.00011 -0.00020 -0.00020 0.00024 -0.00004 -0.00049 -0.00042 0.00046 0.00006 0.00031 0.00009 -0.00014 0.00014 0.00021 0.00015 0.00008 -0.00042 0.00023 -0.00021 -0.00002 -0.00003 0.00012 -0.00010 0.00005 0.00017 -0.00022 0.00003 -0.00011 0.00008 0.00000 -0.00014 0.00014 -0.00003 0.00001 0.00002 -0.00116 -0.00082 -0.00147 0.00057 0.00081 0.00101 -0.00221 -0.00259 -0.00182 0.00161 0.00173 0.00184 0.00051 0.00068 0.00039 -0.00072 -0.00051 0.00074 0.00096 0.00074 0.00241 0.00263 0.00240 -0.00045 -0.00085 -0.00115 -0.00190 -0.00229 -0.00260 -0.00172 -0.00168 -0.00225 -0.00012 -0.00008 -0.00065 -0.00054 -0.00104 -0.00090 -0.00076 -0.00127 -0.00113 -0.00056 -0.00106 -0.00092 -0.00005 -0.00002 -0.00057 0.00024 0.00028 -0.00027 0.00102 0.00106 0.00051 0.00203 0.00187 0.00224 0.00204 0.00188 0.00225 0.00226 0.00210 0.00247 -0.00003 0.00006 0.00003 -0.00055 -0.00045 -0.00049 -0.00002 0.00008 0.00004 0.00011 -0.00001 -0.00011 -0.00023 -0.00008 -0.00011 0.00012 0.00009 0.00006 0.00001 0.00017 0.00012 -0.00008 0.00006 -0.00005 0.00009 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00004 -0.00011 -0.00010 2.78564 2.79749 2.83264 2.79494 2.78181 2.65967 2.80521 2.82164 2.81132 2.87696 2.93444 2.08685 2.08648 2.89986 2.08397 2.93292 2.08851 2.08370 2.09543 2.08317 2.08235 2.08183 2.08353 2.09189 2.09291 2.67769 2.67798 2.67404 2.06736 2.66202 2.06836 2.66794 2.07098 2.67809 2.07064 2.06911 1.90779 1.90322 2.05499 1.90392 1.88519 2.08322 1.96104 1.85877 1.87080 1.85356 1.86560 2.05682 1.83692 1.94698 1.92200 1.94503 1.92350 1.88953 1.81647 1.91329 1.86542 2.00996 1.95265 1.89922 1.82058 1.91229 1.93312 1.92654 1.97940 1.89096 1.81145 1.93042 1.87390 1.95563 1.98214 1.90671 1.91920 1.91804 1.91145 1.91106 1.89931 1.90459 1.84746 1.93067 1.92578 1.91435 1.94509 1.90038 2.16755 2.01325 2.10238 2.07943 2.11617 2.08758 2.08837 2.07287 2.12194 2.10981 2.07893 2.09444 2.10372 2.08385 2.09561 2.08266 2.10029 2.10023 -1.72855 0.29395 2.51023 -0.42237 1.73651 -2.49105 1.91837 -0.10726 -2.31730 0.38197 -1.71847 2.48577 -3.11764 -1.04510 1.05887 -0.01389 3.13001 -0.03454 2.05896 -2.13480 -2.32359 -0.23009 1.85934 -0.21964 -2.33152 1.85316 1.95779 -0.15408 -2.25259 0.46039 -1.60213 2.59597 -1.72601 2.49466 0.40957 -3.11594 -1.01106 1.08098 1.06116 -3.11714 -1.02510 -1.02196 1.08293 -3.10822 0.38564 -1.70912 2.39351 2.49879 0.40403 -1.77652 -1.68616 2.50226 0.32171 3.04336 0.96005 -1.14573 -1.19916 3.00071 0.89493 1.00895 -1.07437 3.10304 -0.51093 1.57236 -2.53996 1.54180 -2.65810 -0.48723 -2.61583 -0.53254 1.63832 -3.13684 0.00854 0.00233 -3.13548 3.13744 -0.00740 -0.00194 3.13641 -0.00079 -3.14086 3.13707 -0.00299 -0.00001 3.13981 -3.13826 0.00155 -0.00112 -3.14069 3.13894 -0.00064 0.00152 3.14110 -3.13828 0.00130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000796 0.000118 0.008819 0.001774 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.151254e-06 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 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 5 7 5 9 11 12 5 6 8 10 7 18 19 11 20 9 21 22 23 24 25 26 27 28 29 13 14 15 30 16 31 17 32 17 33 34 1.474 1.4802 1.4991 1.4793 1.4722 1.4073 1.4842 1.4928 1.4875 1.5224 1.553 1.1044 1.1042 1.5346 1.1028 1.5521 1.1053 1.1026 1.1089 1.1023 1.102 1.1017 1.1026 1.107 1.1076 1.4169 1.4173 1.4152 1.094 1.4087 1.0945 1.4118 1.0959 1.4173 1.0958 1.095 -DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-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 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 5 5 11 5 5 6 1 1 1 2 2 4 4 4 4 7 7 18 1 1 1 6 6 11 4 4 4 9 9 21 2 2 2 8 8 23 5 5 5 25 25 26 3 3 3 7 7 28 3 3 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 7 9 12 6 8 8 2 4 10 4 10 10 7 18 19 18 19 19 6 11 20 11 20 20 9 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 7 28 29 28 29 29 13 14 14 15 30 30 16 31 31 17 32 32 17 33 33 16 34 34 109.2984 109.0488 117.7373 109.1165 108.0232 119.411 112.358 106.4869 107.1742 106.192 106.8848 117.8918 105.2249 111.555 110.1761 111.4346 110.2303 108.2191 104.0803 109.6304 106.8985 115.1454 111.8921 108.796 104.3018 109.5986 110.7499 110.376 113.4459 108.3057 103.783 110.5982 107.3777 112.0605 113.555 109.2491 109.9898 109.9194 109.4919 109.4924 108.8049 109.1198 105.8598 110.6112 110.327 109.6754 111.4412 108.9079 124.1783 115.3633 120.4583 119.1437 121.2407 119.6152 119.6521 118.7569 121.5907 120.8814 119.1202 119.9983 120.5347 119.4039 120.0614 119.3296 120.3371 120.3331 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 7 7 7 5 5 5 9 9 9 5 5 5 12 12 12 11 11 6 6 6 8 8 8 5 5 5 8 8 8 5 5 5 6 6 6 1 1 1 2 2 2 4 4 4 4 4 4 18 18 18 19 19 19 1 1 1 6 6 6 20 20 20 4 4 4 21 21 21 22 22 22 3 3 14 14 3 3 13 13 12 12 30 30 12 12 31 31 13 13 32 32 14 14 33 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 7 7 7 5 5 5 9 9 9 11 11 11 12 12 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 2 4 10 6 11 20 1 4 10 8 23 24 7 28 29 13 14 1 2 10 1 2 10 7 18 19 7 18 19 9 21 22 9 21 22 25 26 27 25 26 27 25 26 27 1 11 20 1 11 20 1 11 20 3 28 29 3 28 29 3 28 29 2 23 24 2 23 24 2 23 24 15 30 15 30 16 31 16 31 17 32 17 32 17 33 17 33 16 34 16 34 15 34 15 -98.9717 16.8892 143.9097 -24.2329 99.4484 -142.7846 110.0413 -5.9973 -132.6676 21.7929 -98.5603 142.3187 -178.6566 -59.9189 60.6467 -0.7548 179.3659 -2.0214 117.9145 -122.357 -133.2698 -13.3339 106.3946 -12.559 -133.5376 106.2445 112.2817 -8.6969 -128.9147 26.4772 -91.6988 148.8668 -98.8861 142.9379 23.5035 -178.4996 -57.8697 61.9872 60.8438 -178.5263 -58.6694 -58.5218 62.1081 -178.035 22.0988 -97.9244 137.1708 143.1562 23.1331 -101.7717 -96.6684 143.3084 18.4036 174.2556 54.8998 -65.7743 -68.8235 171.8207 51.1466 57.6789 -61.6769 177.6491 -29.2723 90.0862 -145.5307 88.3699 -152.2717 -27.8885 -149.8753 -30.5168 93.8663 -179.7339 0.4899 0.1396 -179.6366 179.7662 -0.4178 -0.1179 179.698 -0.0488 -179.9584 179.7311 -0.1785 0.0043 179.8942 -179.8063 0.0836 -0.0628 -179.9469 179.846 -0.0381 0.0853 179.9694 -179.8039 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 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11.6221 -10.0072 -8.8001 -25.6236 4.0953 -37.2922 2.9427 -6.7791 -18.3829 -5201.0447 -768.6781 -694.6729 -220.6356 59.2401 -417.1970 36.4715 42.4703 28.4635 -1005.8779 -1011.6555 -237.0653 -1.6756 47.1878 -115.3711 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 0 218.1439999999999 AuxInfo=1/0/N:10,17,15,16,13,14,8,9,6,11,12,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1s6;s4;s2s8;s5;s3s7;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470021 0.000000 3.715306 4.872959 0.000000 2.370069 2.385522 4.191137 0.000000 1.474033 1.499053 4.511272 1.484160 0.000000 2.391875 3.417614 3.047452 1.492776 2.425331 0.000000 1.480185 3.300917 2.399440 2.420252 2.409536 1.552957 0.000000 3.510218 2.385662 4.699079 1.487462 2.404448 2.573271 3.509862 0.000000 3.403659 1.479328 4.687169 2.400436 2.425510 3.367137 3.671905 1.552076 0.000000 2.411543 2.427009 5.912995 2.575696 1.522353 3.611284 3.629375 3.455822 3.565721 0.000000 2.464200 3.558239 1.472199 3.361701 3.293892 2.606165 1.534629 3.943606 3.658985 4.687584 0.000000 4.909480 5.749681 1.407253 5.386301 5.663166 4.361289 3.727181 5.638395 5.410061 7.110200 2.464994 0.000000 5.272725 5.717572 2.495683 5.925658 5.963391 5.178592 4.394024 5.989335 5.394022 7.402702 2.891445 1.416944 0.000000 6.095247 7.036013 2.387025 6.374030 6.843336 5.195273 4.774134 6.617091 6.586562 8.279761 3.736722 1.417319 2.460192 0.000000 6.679673 6.990596 3.761915 7.271022 7.341208 6.525548 5.800144 7.209875 6.565148 8.784322 4.305773 2.442054 1.415194 2.824639 0.000000 7.337888 8.093736 3.689396 7.634476 8.063426 6.535023 6.087513 7.732364 7.565945 9.525654 4.906789 2.443121 2.832524 1.408715 2.441794 0.000000 7.598175 8.083106 4.234343 8.035067 8.289327 7.116672 6.528338 8.001932 7.565162 9.758852 5.145087 2.830008 2.459078 2.453979 1.411833 1.417310 0.000000 3.293512 3.933188 2.694050 2.158575 3.269878 1.104394 2.210175 2.648444 3.473062 4.572062 2.676768 3.842141 4.739621 4.526898 5.988741 5.819944 6.456353 0.000000 2.957476 4.294373 3.688712 2.141177 3.069503 1.104188 2.194724 3.349859 4.349474 3.907477 3.464600 5.050907 6.024756 5.700508 7.352135 7.086825 7.820572 1.789260 0.000000 2.087107 4.300621 2.601725 3.291663 3.259033 2.214697 1.102777 4.514028 4.768800 4.214366 2.159110 3.937888 4.766619 4.804263 6.124965 6.150373 6.722041 2.852925 2.368994 0.000000 4.242809 2.879979 5.785563 2.130072 2.921244 3.413353 4.441947 1.105308 2.196648 3.531822 5.011514 6.739012 7.075861 7.688990 8.275150 8.798072 9.068804 3.571618 3.977171 5.392052 0.000000 4.176865 3.330517 4.459856 2.142531 3.318023 2.667057 3.788123 1.102614 2.233052 4.470925 4.038165 5.286504 5.744962 6.093999 6.873917 7.163337 7.516616 2.287201 3.408261 4.737977 1.789703 0.000000 3.572587 2.138316 3.983966 2.931758 3.014416 3.441645 3.527748 2.220702 1.108924 4.357439 3.072360 4.500953 4.370789 5.691216 5.488572 6.579230 6.500902 3.312890 4.523082 4.615130 3.090891 2.466433 0.000000 4.375259 2.092285 5.700456 3.327158 3.279333 4.421191 4.764091 2.234178 1.102339 4.132385 4.685844 6.300511 6.135173 7.467294 7.192534 8.347425 8.233692 4.480793 5.360338 5.858137 2.428191 2.844910 1.803015 0.000000 3.379441 2.670639 6.644606 2.846043 2.163071 4.147440 4.464501 3.346893 3.563294 1.101972 5.456826 7.807868 8.072068 8.960591 9.424047 10.185809 10.402431 4.993458 4.439005 5.141139 3.080430 4.404507 4.537055 3.885643 0.000000 2.635747 3.397669 6.076346 2.870661 2.161950 3.614201 3.691992 4.030748 4.426698 1.101670 4.992308 7.374602 7.836753 8.444412 9.245337 9.757541 10.124172 4.669908 3.594842 4.021314 4.103476 4.930288 5.153512 5.089005 1.799502 0.000000 2.663972 2.645028 6.318499 3.493767 2.157205 4.418341 4.090595 4.277069 4.026730 1.102623 4.973743 7.433330 7.568565 8.683631 8.922627 9.875314 9.990939 5.374377 4.785044 4.615054 4.402735 5.316388 4.736189 4.496006 1.792612 1.795886 0.000000 2.672291 3.912920 2.130776 4.178083 3.752804 3.543198 2.173588 4.813298 4.289193 4.986249 1.106995 2.768714 2.856483 4.085563 4.207996 5.114096 5.173574 3.757625 4.314573 2.502687 5.841380 5.035179 3.700488 5.240141 5.855391 5.306862 5.037626 0.000000 2.786532 2.988032 2.127649 3.182183 3.153616 2.824436 2.196454 3.350267 2.801747 4.636572 1.107560 2.769740 2.853367 4.090644 4.206116 5.118473 5.174814 2.729966 3.864281 3.093453 4.426480 3.436199 2.043394 3.752761 5.238011 5.151336 4.934269 1.801869 0.000000 4.708740 4.942985 2.784338 5.535054 5.351254 5.014427 4.108180 5.576404 4.758154 6.737959 2.582282 2.193773 1.094045 3.458083 2.174845 3.926476 3.444224 4.744564 5.950870 4.617082 6.633005 5.513021 3.761779 5.447764 7.399392 7.270979 6.797139 2.358478 2.353352 0.000000 6.182131 7.327776 2.565759 6.314113 6.930313 4.998774 4.756274 6.679510 6.891608 8.310916 4.034856 2.167819 3.441449 1.094532 3.918926 2.190411 3.455065 4.316224 5.307375 4.639446 7.711172 6.105615 6.109201 7.829885 8.990129 8.346314 8.809063 4.513978 4.522527 4.350869 0.000000 7.192887 7.269438 4.658342 7.864399 7.800850 7.271545 6.487731 7.707304 6.872456 9.203595 4.956584 3.432203 2.171035 3.920565 1.095940 3.437586 2.177513 6.788651 8.164426 6.881414 8.737374 7.444996 5.787511 7.376076 9.814123 9.755577 9.243357 4.727477 4.724147 2.489183 5.014798 0.000000 8.256725 9.081860 4.554463 8.456215 8.981785 7.287524 6.941286 8.562474 8.509977 10.434860 5.867781 3.433851 3.928276 2.168157 3.436975 1.095766 2.182978 6.522949 7.736396 6.922260 9.604843 7.916746 7.545617 9.293521 11.087294 10.607329 10.832152 6.114773 6.121223 5.022235 2.520161 4.346806 0.000000 8.662558 9.062117 5.329019 9.089323 9.337397 8.196491 7.617826 8.989122 8.505825 10.808281 6.217725 3.924973 3.450606 3.445785 2.180334 2.185228 1.094965 7.510052 8.902467 7.808057 10.039563 8.476283 7.421125 9.108412 11.436276 11.198722 11.016193 6.200922 6.202315 4.345852 4.363180 2.512831 2.519198 0.000000 1.1666757 0.2101222 0.2029644 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8312 LenP2D= 27243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.677265282771 -784.759738397486 -0.082473114715 -784.922015154096 -0.162276756610 -784.931698749945 -0.009683595849 -784.943939197049 -0.012240447104 -784.944866698103 -0.000927501054 -784.944903973754 -0.000037275651 -784.944911007372 -0.000007033619 -784.944415942423 0.000495064949 -784.944416599549 -0.000000657126 -784.944416492844 0.000000106706 -784.944416885802 -0.000000392958 -784.944416891925 -0.000000006123 -784.944416892524 -0.000000000599 -784.944416892584 -0.000000000060 -784.944416892553 0.000000000030 -784.944416893 16 7.818689385054e+02 -4.314712764692e+03 1.506491735185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.92113022e-01 -7.96311380e-01 -1.27924751e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 7 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 0.011466427 0.023294721 -0.005307465 0.015560077 0.002157255 0.014759550 0.007014067 0.003996849 -0.004759361 -0.013364475 -0.002798284 0.006695334 0.000814940 0.002624666 -0.002657817 0.003767272 0.001775949 -0.019445708 -0.007245038 0.004448887 0.002807152 0.015247914 -0.012349822 -0.004543958 -0.002551566 -0.004212870 0.009656259 0.010501411 0.003286479 -0.001891118 -0.002187385 -0.001731480 -0.010329257 -0.001797717 -0.004505379 -0.012976648 0.002583360 0.002259160 0.003043742 -0.001782149 0.000052180 0.002716128 -0.003208049 0.001356349 0.010367162 -0.008235554 -0.006082375 -0.006804964 -0.009619779 -0.003686288 0.003075789 0.004453576 0.002363138 0.003245887 -0.004691884 0.002262067 0.003155156 -0.005923381 -0.006880264 -0.000309777 -0.004132065 0.000284927 0.004243420 0.000627707 0.003847289 -0.001147877 -0.003797836 -0.007678798 0.000850534 -0.004012699 -0.007200156 0.000099818 0.001038898 -0.003219190 0.000580575 -0.001346077 0.000235961 -0.002836802 -0.002074952 0.000526162 0.001774071 0.002276812 0.002766297 0.002414708 0.002248284 0.002671995 0.000776589 0.004348734 0.003159290 0.003691302 0.002614206 0.000093411 -0.004219681 -0.001123130 0.000526424 0.003632819 -0.002480266 -0.001878596 -0.002457141 -0.004989684 -0.001765956 0.002101581 0.023294721 0.006174464 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -784.957725006618 -784.958308601335 -0.000583594718 -784.958296601796 0.000011999539 -784.958316403183 -0.000019801387 -784.958404526602 -0.000088123419 -784.958404436815 0.000000089787 -784.958405030355 -0.000000593540 -784.958405069932 -0.000000039577 -784.958405102098 -0.000000032167 -784.958405102796 -0.000000000698 -784.958405102839 -0.000000000043 -784.958405102861 -0.000000000022 -784.958405103 12 7.811579048266e+02 -4.265470718262e+03 1.482321472299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796476 -18.773049 -18.764293 -14.009877 -10.025099 -9.967829 -9.962445 -9.957536 -9.950705 -9.940322 -9.936756 -9.911273 -9.910301 -9.909312 -9.905841 -9.903586 -9.882117 -0.983136 -0.971361 -0.921847 -0.832891 -0.776463 -0.727273 -0.696416 -0.681436 -0.675868 -0.644107 -0.618352 -0.573926 -0.560655 -0.548318 -0.532975 -0.516993 -0.487133 -0.461507 -0.445527 -0.440303 -0.433507 -0.429074 -0.416366 -0.409656 -0.405583 -0.391961 -0.384610 -0.378372 -0.369304 -0.360204 -0.345848 -0.337700 -0.331884 -0.327491 -0.325986 -0.322533 -0.316753 -0.290536 -0.286240 -0.280715 -0.276689 -0.234733 -0.229712 -0.212030 -0.197736 -0.188088 -0.041131 -0.028882 0.022251 0.048627 0.067489 0.072213 0.075778 0.090994 0.096923 0.099839 0.102941 0.112346 0.119750 0.124216 0.130090 0.131866 0.139900 0.144064 0.149460 0.153380 0.158948 0.160934 0.168996 0.173970 0.180654 0.190577 0.193763 0.207591 0.209254 0.214001 0.215571 0.227750 0.235975 0.243609 0.247895 0.254372 0.263643 0.270313 0.273181 0.281486 0.292085 0.304470 0.309665 0.312575 0.321789 0.331800 0.334755 0.346031 0.353326 0.356138 0.362308 0.366038 0.376062 0.379095 0.387486 0.394672 0.398677 0.400180 0.403696 0.406360 0.419198 0.423643 0.432011 0.443499 0.445853 0.465853 0.470058 0.488315 0.491374 0.503874 0.526749 0.544345 0.596050 0.600034 0.613471 0.622807 0.639293 0.652964 0.698292 0.718748 0.741734 0.784844 0.797514 0.819207 0.843868 0.854312 0.871713 0.884223 0.887802 0.901741 0.910534 0.925555 0.936255 0.953519 0.964824 0.980698 0.993717 1.002694 1.025706 1.037326 1.046268 1.072657 1.091969 1.101748 1.107987 1.120608 1.124363 1.142517 1.160015 1.169824 1.185801 1.192087 1.212069 1.256678 1.295931 1.303878 1.319289 1.394705 1.431672 1.493442 1.525826 1.756244 1.800175 1.816789 22.274976 22.415134 22.487946 22.526024 22.537232 22.551172 22.566881 22.618435 22.629903 22.639645 22.645956 22.668759 22.767198 31.537503 41.549087 41.560334 41.576346 29.116139 29.116452 29.116856 22.047522 15.962767 15.957226 15.957826 15.957235 15.958659 15.957762 15.957461 15.956079 15.956330 15.955027 15.954811 15.956259 15.954803 2.171057 2.510843 2.518998 2.101092 1.538095 1.622442 1.681256 1.612789 1.695881 1.656596 1.520805 1.563731 1.526635 1.559487 1.524782 1.754914 1.360990 1.097752 1.217714 1.369127 1.421104 1.499717 1.498483 1.351248 1.240729 1.360082 1.259276 1.189380 1.351596 1.466729 1.305289 1.243243 1.214063 1.308529 1.371034 1.378662 1.546093 2.189899 1.993274 1.856037 1.802152 2.256727 1.132730 2.378547 1.663737 1.856394 1.370413 1.577137 2.096768 1.841490 1.415944 1.491391 1.753748 1.479931 1.812669 1.741895 1.917542 1.388308 1.496099 1.176160 1.234722 1.224530 1.203536 1.647451 1.643040 1.319238 1.379555 1.557898 1.632642 2.149937 1.768371 1.206188 1.609941 1.661259 1.430731 1.042930 1.303861 1.354242 1.454221 1.459636 1.419223 1.430076 1.466550 1.324678 1.402984 1.551874 1.497407 1.666270 1.439621 1.614723 1.911465 1.432057 2.026403 1.951936 2.030336 2.093948 1.680500 1.714250 1.852364 1.911668 2.230399 1.794382 1.834072 1.966038 1.985477 2.009008 2.037500 2.335351 2.235464 2.001882 2.049664 1.649663 1.980387 2.064095 2.007490 1.728771 1.635724 1.684528 2.157443 2.154611 2.456997 3.116254 1.773949 1.954163 2.577230 2.531345 2.562044 2.580205 2.634982 2.560657 2.772181 2.837981 2.713733 2.818656 2.790107 2.872309 2.933843 2.754268 2.918638 2.884535 2.912530 2.902085 2.950356 2.933924 2.962031 2.822248 2.928306 2.736704 2.689302 2.690588 2.682836 2.908186 2.700449 2.645908 2.903141 2.553091 2.793947 2.750120 2.968581 2.774544 2.828935 2.723886 3.017339 3.182609 2.895143 2.996689 4.096843 5.176164 5.367030 5.333128 57.408962 57.399398 57.411395 57.405440 57.411795 57.406220 57.389030 57.391613 57.393049 57.382254 57.388126 57.395340 57.381317 80.074077 105.842034 105.842083 105.845351 7.811579048265D+02 PT2639.600S 2018-04-10T16:09:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O N 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 -0.240189 -0.228223 -0.279033 -0.142056 0.297802 -0.469331 -0.090212 -0.430781 -0.322567 -0.692798 -0.341701 0.385045 -0.367996 -0.395851 -0.221850 -0.196251 -0.261855 0.247494 0.243528 0.247616 0.245691 0.228048 0.195923 0.230206 0.218641 0.223681 0.239654 0.238536 0.231467 0.261083 0.255238 0.228363 0.230406 0.232269 0.00000 -9.96783 -9.96245 -9.95754 -9.95070 -9.94032 -9.93676 -9.91127 -9.91030 -9.90931 -9.90584 -9.90359 -9.88212 -0.98314 -0.97136 -0.92185 -0.83289 -0.77646 -0.72727 -0.69642 -0.68144 -0.67587 -0.64411 -0.61835 -0.57393 -0.56065 -0.54832 -0.53298 -0.51699 -0.48713 -0.46151 -0.44553 -0.44030 -0.43351 -0.42907 -0.41637 -0.40966 -0.40558 -0.39196 -0.38461 -0.37837 -0.36930 -0.36020 -0.34585 -0.33770 -0.33188 -0.32749 -0.32599 -0.32253 -0.31675 -0.29054 -0.28624 -0.28071 -0.27669 -0.23473 -0.22971 -0.21203 -0.19774 -0.18809 -0.04113 -0.02888 0.02225 0.04863 0.06749 0.07221 0.07578 0.09099 0.09692 0.09984 0.10294 0.11235 0.11975 0.12422 0.13009 0.13187 0.13990 0.14406 0.14946 0.15338 0.15895 0.16093 0.16900 0.17397 0.18065 0.19058 0.19376 0.20759 0.20925 0.21400 0.21557 0.22775 0.23598 0.24361 0.24790 0.25437 0.26364 0.27031 0.27318 0.28149 0.29209 0.30447 0.30967 0.31258 0.32179 0.33180 0.33476 0.34603 0.35333 0.35614 0.36231 0.36604 0.37606 0.37909 0.38749 0.39467 0.39868 0.40018 0.40370 0.40636 0.41920 0.42364 0.43201 0.44350 0.44585 0.46585 0.47006 0.48832 0.49137 0.50387 0.52675 0.54435 0.59605 0.60003 0.61347 0.62281 0.63929 0.65296 0.69829 0.71875 0.74173 0.78484 0.79751 0.81921 0.84387 0.85431 0.87171 0.88422 0.88780 0.90174 0.91053 0.92556 0.93626 0.95352 0.96482 0.98070 0.99372 1.00269 1.02571 1.03733 1.04627 1.07266 1.09197 1.10175 1.10799 1.12061 1.12436 1.14252 1.16001 1.16982 1.18580 1.19209 1.21207 1.25668 1.29593 1.30388 1.31929 1.39471 1.43167 1.49344 1.52583 1.75624 1.80017 1.81679 22.27498 22.41513 22.48795 22.52602 22.53723 22.55117 22.56688 22.61844 22.62990 22.63965 22.64596 22.66876 22.76720 31.53750 41.54909 41.56033 41.57635 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 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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 H 1S 2S 19 H 1S 2S 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|19 H 1S|2S|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 1.13245 0.85924 0.94985 0.92605 1.01881 1.13628 1.24306 0.22938 0.36015 0.40440 1.13247 0.85923 0.95195 0.91590 1.31311 1.00971 1.06688 0.44349 0.23709 0.31810 1.13232 0.85937 0.94172 0.90974 1.00369 1.26515 1.16412 0.20404 0.42432 0.37791 1.15939 0.83083 0.83152 0.75597 1.09253 0.89191 1.03392 0.28836 0.05696 0.21304 1.17477 0.81382 0.78126 0.39295 0.85967 0.79650 0.73185 0.07373 0.01036 0.04814 1.17434 0.81418 0.73579 0.63714 0.81569 0.91450 0.90457 0.12281 0.14594 0.16940 1.17445 0.81390 0.74496 0.58106 0.80465 0.87961 0.86134 0.01753 0.12119 0.09119 1.17435 0.81421 0.73819 0.62058 0.95771 0.83693 0.83847 0.25443 0.11155 0.07882 1.17443 0.81417 0.74682 0.61146 0.94061 0.72343 0.91798 0.18485 0.06899 0.12618 1.17421 0.81427 0.72989 0.67728 0.86860 0.91933 0.94143 0.14366 0.19258 0.22187 1.17441 0.81405 0.74797 0.63834 0.78796 0.93688 0.86494 0.04720 0.19586 0.11772 1.17448 0.81405 0.77849 0.28955 0.78750 0.81402 0.92608 -0.04609 0.15444 -0.06468 1.17432 0.81418 0.74796 0.52111 0.91748 0.81962 0.90003 0.09747 0.26266 0.09415 1.17435 0.81413 0.74994 0.54560 0.89227 0.80049 0.93414 0.06386 0.22299 0.18353 1.17443 0.81412 0.75496 0.53529 0.88916 0.77208 0.93803 0.00758 0.20575 0.13215 1.17443 0.81417 0.75753 0.51355 0.90355 0.77447 0.92148 0.08740 0.23093 0.01947 1.17439 0.81420 0.75270 0.52761 0.91295 0.79322 0.90513 0.14946 0.23067 -0.00441 0.51146 0.25751 0.51686 0.24299 0.51591 0.23510 0.51563 0.24078 0.51326 0.25952 0.51777 0.29465 0.51442 0.25898 0.50864 0.27360 0.50791 0.26918 0.50648 0.25394 0.51230 0.24682 0.51644 0.26590 0.51637 0.22903 0.51207 0.23935 0.51595 0.25897 0.51590 0.25620 0.51562 0.25563 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 N 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 -0.259662 -0.247924 -0.282378 -0.154433 0.316964 -0.434361 -0.089886 -0.425237 -0.308901 -0.683121 -0.325334 0.372170 -0.348980 -0.381304 -0.223543 -0.196973 -0.255937 0.231025 0.240149 0.248986 0.243586 0.227213 0.187582 0.226598 0.217758 0.222911 0.239579 0.240885 0.217662 0.254596 0.248576 0.225079 0.227908 0.228749 0.00000 -2.13657865e-01 -1.02588475e+00 -1.51609278e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5431 -2.6075 -0.3854 2.6912 -98.5082 -101.9621 -98.3541 -3.9507 -3.0973 -2.4691 1.0999 -2.3540 1.2540 -3.9507 -3.0973 -2.4691 -68.6324 6.6357 -9.3795 1.8781 -31.2036 0.9257 -36.7792 -0.3189 -2.9930 -14.4175 -5593.3262 -725.2423 -718.8015 -203.6123 55.3640 -399.8371 51.0906 11.6782 32.3885 -1096.4300 -1089.2477 -236.2682 -5.1895 36.8399 -109.0137 0 -784.9584051 7.249E-9 1.874E-4 0.8177838,-1.7501056,0.9323218,-2.9372584,-2.3027313,-1.8356941 C01 [X(C13H17N1O3)] -0.2136579 -1.0258848 -0.1516093 @ 0.001083445 -0.000137563 -0.000235183 0.000006053 0.000121429 -0.000009427 0.000271134 0.000000023 0.000006745 -0.000524071 0.000227360 0.000434649 -0.000808336 -0.000008759 0.000295600 -0.000139971 -0.000083101 -0.000386891 -0.000203088 -0.000394335 0.000062549 0.000359547 0.000125209 -0.000016767 -0.000060371 -0.000022796 -0.000370201 0.000117015 0.000232175 0.000169086 -0.000015456 0.000106662 -0.000077867 -0.000225086 -0.000045985 0.000043704 -0.000083059 -0.000026801 0.000059438 0.000120255 0.000035998 0.000091428 0.000081909 0.000043366 -0.000062478 0.000004545 0.000002970 0.000081913 0.000025531 -0.000003813 -0.000072190 -0.000013008 0.000041382 -0.000089223 0.000012995 -0.000033373 -0.000010228 0.000017862 -0.000004017 -0.000013205 -0.000037946 0.000004749 -0.000011484 0.000081956 0.000051711 0.000073478 0.000101245 -0.000128420 0.000022933 -0.000010377 0.000026522 0.000078803 -0.000036937 -0.000040380 -0.000010752 -0.000066872 -0.000059557 -0.000000927 0.000030654 -0.000007811 0.000001480 0.000010987 -0.000045549 0.000012092 -0.000098537 0.000039497 -0.000047143 -0.000055684 -0.000009483 0.000004207 -0.000021221 -0.000030995 0.000000688 0.000014159 0.000021760 -0.000019458 0.000034158 -0.000009042 0.000001045 0.000026571 0.000010966 -0.000006414 218.1439999999999 AuxInfo=1/0/N:10,17,15,16,13,14,8,9,6,11,12,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1s6;s4;s2s8;s5;s3s7;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000291907 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H17NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:10,17,15,16,13,14,8,9,6,11,12,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1s6;s4;s2s8;s5;s3s7;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26771.inp" -scrdir="/scratch/" chk=000291907-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 000291907 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 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 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 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| 0.001210 0.000208 0.109907 0.029632 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.072257e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1217.0329173490 204 476 204 63 63 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 0 218.1439999999999 AuxInfo=1/0/N:10,17,15,16,13,14,8,9,6,11,12,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1s6;s4;s2s8;s5;s3s7;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.470021 0.000000 3.715305 4.872959 0.000000 2.370069 2.385523 4.191138 0.000000 1.474033 1.499053 4.511273 1.484161 0.000000 2.391875 3.417615 3.047452 1.492776 2.425332 0.000000 1.480185 3.300917 2.399439 2.420253 2.409537 1.552958 0.000000 3.510218 2.385662 4.699079 1.487462 2.404448 2.573271 3.509862 0.000000 3.403659 1.479329 4.687169 2.400436 2.425510 3.367137 3.671905 1.552075 0.000000 2.411542 2.427009 5.912995 2.575696 1.522352 3.611284 3.629375 3.455822 3.565721 0.000000 2.464200 3.558240 1.472198 3.361701 3.293892 2.606165 1.534630 3.943606 3.658984 4.687584 0.000000 4.909479 5.749681 1.407252 5.386301 5.663166 4.361289 3.727180 5.638395 5.410061 7.110199 2.464993 0.000000 5.272725 5.717572 2.495683 5.925658 5.963391 5.178592 4.394024 5.989336 5.394022 7.402702 2.891444 1.416945 0.000000 6.095246 7.036014 2.387025 6.374030 6.843336 5.195273 4.774133 6.617091 6.586562 8.279761 3.736721 1.417320 2.460193 0.000000 6.679673 6.990597 3.761915 7.271022 7.341209 6.525548 5.800144 7.209875 6.565148 8.784322 4.305773 2.442055 1.415194 2.824639 0.000000 7.337887 8.093736 3.689396 7.634476 8.063426 6.535023 6.087513 7.732364 7.565945 9.525653 4.906789 2.443121 2.832524 1.408715 2.441794 0.000000 7.598175 8.083106 4.234343 8.035067 8.289327 7.116672 6.528337 8.001932 7.565162 9.758852 5.145087 2.830009 2.459077 2.453979 1.411833 1.417309 0.000000 3.293511 3.933188 2.694050 2.158575 3.269879 1.104394 2.210175 2.648444 3.473061 4.572061 2.676768 3.842140 4.739621 4.526898 5.988741 5.819944 6.456352 0.000000 2.957475 4.294373 3.688712 2.141176 3.069503 1.104188 2.194724 3.349859 4.349473 3.907476 3.464600 5.050906 6.024756 5.700508 7.352136 7.086826 7.820572 1.789260 0.000000 2.087106 4.300621 2.601725 3.291663 3.259033 2.214697 1.102776 4.514028 4.768800 4.214365 2.159111 3.937888 4.766619 4.804263 6.124965 6.150373 6.722041 2.852926 2.368994 0.000000 4.242809 2.879980 5.785563 2.130072 2.921245 3.413353 4.441947 1.105308 2.196648 3.531823 5.011514 6.739012 7.075861 7.688990 8.275151 8.798073 9.068804 3.571618 3.977171 5.392052 0.000000 4.176864 3.330517 4.459856 2.142531 3.318023 2.667057 3.788123 1.102614 2.233052 4.470925 4.038164 5.286503 5.744962 6.093998 6.873916 7.163336 7.516616 2.287201 3.408261 4.737976 1.789703 0.000000 3.572586 2.138316 3.983966 2.931758 3.014416 3.441645 3.527748 2.220701 1.108924 4.357438 3.072360 4.500953 4.370790 5.691216 5.488573 6.579231 6.500903 3.312889 4.523081 4.615130 3.090891 2.466432 0.000000 4.375258 2.092285 5.700456 3.327158 3.279333 4.421191 4.764092 2.234178 1.102340 4.132385 4.685845 6.300511 6.135173 7.467295 7.192535 8.347425 8.233693 4.480793 5.360338 5.858137 2.428192 2.844910 1.803015 0.000000 3.379441 2.670639 6.644605 2.846043 2.163071 4.147439 4.464501 3.346892 3.563293 1.101973 5.456827 7.807868 8.072068 8.960591 9.424048 10.185809 10.402431 4.993458 4.439004 5.141138 3.080429 4.404506 4.537055 3.885643 0.000000 2.635748 3.397669 6.076346 2.870662 2.161950 3.614201 3.691993 4.030748 4.426698 1.101670 4.992309 7.374602 7.836754 8.444412 9.245338 9.757541 10.124173 4.669908 3.594842 4.021314 4.103476 4.930288 5.153512 5.089005 1.799501 0.000000 2.663972 2.645028 6.318499 3.493768 2.157204 4.418341 4.090595 4.277069 4.026730 1.102623 4.973743 7.433329 7.568565 8.683631 8.922627 9.875314 9.990939 5.374377 4.785044 4.615054 4.402736 5.316388 4.736189 4.496006 1.792613 1.795887 0.000000 2.672291 3.912920 2.130776 4.178084 3.752805 3.543199 2.173588 4.813299 4.289194 4.986249 1.106995 2.768713 2.856483 4.085563 4.207996 5.114095 5.173573 3.757626 4.314574 2.502688 5.841381 5.035179 3.700489 5.240141 5.855391 5.306863 5.037626 0.000000 2.786532 2.988032 2.127649 3.182184 3.153617 2.824437 2.196455 3.350268 2.801747 4.636572 1.107560 2.769740 2.853368 4.090644 4.206116 5.118472 5.174813 2.729966 3.864281 3.093453 4.426481 3.436198 2.043394 3.752761 5.238012 5.151337 4.934270 1.801869 0.000000 4.708739 4.942985 2.784338 5.535054 5.351254 5.014427 4.108180 5.576404 4.758153 6.737958 2.582282 2.193773 1.094045 3.458084 2.174845 3.926476 3.444223 4.744563 5.950870 4.617082 6.633006 5.513020 3.761779 5.447763 7.399392 7.270980 6.797139 2.358478 2.353352 0.000000 6.182130 7.327776 2.565760 6.314113 6.930313 4.998774 4.756274 6.679510 6.891608 8.310915 4.034856 2.167819 3.441449 1.094531 3.918927 2.190411 3.455065 4.316223 5.307375 4.639446 7.711171 6.105614 6.109201 7.829885 8.990128 8.346314 8.809063 4.513978 4.522527 4.350869 0.000000 7.192886 7.269437 4.658342 7.864398 7.800850 7.271545 6.487730 7.707303 6.872456 9.203594 4.956584 3.432204 2.171035 3.920566 1.095939 3.437586 2.177513 6.788650 8.164426 6.881414 8.737374 7.444996 5.787511 7.376076 9.814123 9.755577 9.243356 4.727476 4.724146 2.489183 5.014798 0.000000 8.256725 9.081861 4.554464 8.456215 8.981786 7.287524 6.941286 8.562475 8.509978 10.434860 5.867781 3.433852 3.928277 2.168157 3.436975 1.095767 2.182978 6.522949 7.736397 6.922260 9.604844 7.916746 7.545618 9.293521 11.087294 10.607330 10.832153 6.114774 6.121224 5.022236 2.520162 4.346806 0.000000 8.662557 9.062117 5.329019 9.089323 9.337397 8.196491 7.617826 8.989122 8.505825 10.808281 6.217724 3.924974 3.450606 3.445786 2.180334 2.185228 1.094965 7.510051 8.902467 7.808057 10.039563 8.476282 7.421125 9.108412 11.436276 11.198722 11.016193 6.200922 6.202314 4.345852 4.363180 2.512831 2.519199 0.000000 C13H17NO3 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 0 218.1439999999999 AuxInfo=1/0/N:10,17,15,16,13,14,8,9,6,11,12,7,5,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,11.3/rA:34OOONCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s1s6;s4;s2s8;s5;s3s7;s3;s12;s12;s13;s14;s15s16;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1666756 0.2101222 0.2029644 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= 9316 NPrTT= 47379 LenC2= 8312 LenP2D= 27243. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.82D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -784.701921362112 -784.775519724680 -0.073598362568 -784.931859070721 -0.156339346041 -784.944766355053 -0.012907284333 -784.957374900773 -0.012608545719 -784.958379948434 -0.001005047661 -784.958423134822 -0.000043186388 -784.958431797840 -0.000008663019 -784.958391087297 0.000040710543 -784.958391272968 -0.000000185671 -784.958391403574 -0.000000130606 -784.958391498432 -0.000000094857 -784.958391504375 -0.000000005944 -784.958391504497 -0.000000000122 -784.958391504514 -0.000000000017 -784.958391504530 -0.000000000015 -784.958391505 16 7.811578962421e+02 -4.265470913970e+03 1.482321708875e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942017. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.88D-15 1.00D-09 XBig12= 2.58D+02 9.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.88D-15 1.00D-09 XBig12= 6.96D+01 1.89D+00. 102 vectors produced by pass 2 Test12= 8.88D-15 1.00D-09 XBig12= 2.73D-01 6.30D-02. 102 vectors produced by pass 3 Test12= 8.88D-15 1.00D-09 XBig12= 5.11D-05 5.97D-04. 63 vectors produced by pass 4 Test12= 8.88D-15 1.00D-09 XBig12= 9.24D-09 1.07D-05. 3 vectors produced by pass 5 Test12= 8.88D-15 1.00D-09 XBig12= 1.43D-12 1.21D-07. 2 vectors produced by pass 6 Test12= 8.88D-15 1.00D-09 XBig12= 6.57D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 7.55D-15 Solved reduced A of dimension 476 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.901 -5.156 139.128 -11.015 -12.166 114.223 302.668 -13.287 260.723 -26.587 -41.369 201.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2175.200S 2018-04-10T16:18:21.000+02:00 -18.79647 -18.77304 -18.76427 -14.00985 -10.02509 -9.96785 -9.96243 -9.95753 -9.95071 -9.94032 -9.93674 -9.91128 -9.91031 -9.90933 -9.90585 -9.90360 -9.88212 -0.98313 -0.97136 -0.92184 -0.83288 -0.77647 -0.72727 -0.69641 -0.68144 -0.67587 -0.64411 -0.61835 -0.57392 -0.56065 -0.54832 -0.53298 -0.51699 -0.48714 -0.46150 -0.44552 -0.44030 -0.43350 -0.42907 -0.41636 -0.40966 -0.40558 -0.39196 -0.38461 -0.37837 -0.36930 -0.36020 -0.34585 -0.33770 -0.33189 -0.32749 -0.32598 -0.32253 -0.31676 -0.29053 -0.28624 -0.28071 -0.27669 -0.23472 -0.22971 -0.21201 -0.19774 -0.18807 -0.04114 -0.02888 0.02226 0.04863 0.06750 0.07222 0.07578 0.09100 0.09693 0.09984 0.10294 0.11236 0.11976 0.12423 0.13009 0.13187 0.13989 0.14406 0.14947 0.15338 0.15895 0.16094 0.16899 0.17397 0.18066 0.19059 0.19378 0.20759 0.20926 0.21402 0.21559 0.22777 0.23597 0.24361 0.24790 0.25436 0.26362 0.27029 0.27317 0.28149 0.29208 0.30447 0.30966 0.31256 0.32178 0.33182 0.33476 0.34603 0.35334 0.35612 0.36230 0.36604 0.37607 0.37905 0.38749 0.39468 0.39867 0.40017 0.40371 0.40635 0.41916 0.42365 0.43200 0.44350 0.44587 0.46582 0.47006 0.48830 0.49136 0.50385 0.52676 0.54437 0.59604 0.60001 0.61345 0.62280 0.63929 0.65302 0.69827 0.71876 0.74173 0.78487 0.79752 0.81923 0.84386 0.85431 0.87170 0.88422 0.88780 0.90173 0.91052 0.92556 0.93625 0.95354 0.96481 0.98069 0.99373 1.00270 1.02571 1.03733 1.04627 1.07265 1.09196 1.10175 1.10798 1.12063 1.12437 1.14251 1.16000 1.16983 1.18580 1.19208 1.21205 1.25667 1.29594 1.30386 1.31928 1.39471 1.43166 1.49344 1.52586 1.75625 1.80017 1.81677 22.27496 22.41514 22.48795 22.52601 22.53723 22.55116 22.56689 22.61844 22.62989 22.63966 22.64596 22.66875 22.76719 31.53752 41.54910 41.56034 41.57636 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 N 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 -0.259686 -0.247937 -0.282334 -0.154442 0.316840 -0.434124 -0.089865 -0.425259 -0.308957 -0.683016 -0.325275 0.371916 -0.348950 -0.381298 -0.223532 -0.197001 -0.255907 0.230970 0.240091 0.248967 0.243617 0.227198 0.187627 0.226630 0.217738 0.222889 0.239569 0.240867 0.217644 0.254673 0.248601 0.225092 0.227921 0.228733 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 O O O N C C C C C C C C C C C C C -0.259686 -0.247937 -0.282334 -0.154442 0.316840 0.036937 0.159102 0.045556 0.105301 -0.002820 0.133236 0.371916 -0.094278 -0.132697 0.001560 0.030920 -0.027174 0.00000 -3.43367019e-01 2.66413784e-01 9.65709070e-01 1.98900735e+02 -5.15643141e+00 1.39128110e+02 -1.10154611e+01 -1.21663660e+01 1.14223482e+02 -28.3532 -5.9208 -2.1334 -0.0008 -0.0006 -0.0005 8.7251 28.0631 36.6422 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 -28.1536 27.9079 36.6090 71.2241 89.6101 138.6220 176.0940 197.7243 217.9475 225.9112 234.0963 279.9966 347.8729 375.3910 400.2827 412.7073 446.4771 474.8008 502.8309 567.6894 572.5392 587.7785 610.3089 617.2102 674.0238 692.3452 732.4750 758.5012 776.3330 788.6703 821.4435 824.5443 852.1353 867.7661 891.0617 901.6801 933.1519 961.6598 968.3584 973.7421 981.4948 982.8860 986.6810 1022.7042 1026.6483 1052.5965 1081.0515 1083.7540 1091.5474 1105.5411 1121.8182 1144.2971 1167.4521 1172.8008 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