Gaussian 09 GINC-KIMIK2033 CBGUSER 000220658 EM64L-G09RevD.01 5-Dec-2017 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 274.2087999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,16,15,13,14,10,11,12,18,8,7,6,9,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s5;s6;s8;s9s11;s7;s7;s8;s10;s15s16;s2s3;s13;s14;s19s20;s18;s4;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15113.inp" -scrdir="/scratch/" chk=000220658.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 000220658 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 9 36 18 4 18 24 5 7 23 6 9 8 10 13 14 11 15 12 16 25 12 26 27 19 28 20 29 17 30 17 31 32 22 21 33 21 34 35 37 38 39 1.3856 0.987 1.2213 1.4828 1.3965 1.0184 1.5186 1.5231 1.1404 1.4397 1.3841 1.4219 1.4341 1.401 1.403 1.4302 1.4317 1.4273 1.371 1.0946 1.3693 1.0909 1.0864 1.3976 1.0912 1.3975 1.0896 1.3712 1.0895 1.4254 1.09 1.0883 1.5038 1.3983 1.0882 1.3985 1.0886 1.0878 1.1024 1.0975 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 4 4 18 3 3 3 5 5 7 4 4 6 5 5 8 4 4 13 6 6 11 1 1 5 6 6 16 8 8 12 9 9 11 7 7 19 7 7 20 8 8 17 10 10 17 15 15 16 2 2 3 13 13 21 14 14 21 19 19 20 18 18 18 37 37 38 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 36 18 24 24 5 7 23 7 23 23 6 9 9 8 10 10 13 14 14 11 15 15 5 12 12 16 25 25 12 26 26 11 27 27 19 28 28 20 29 29 17 30 30 17 31 31 16 32 32 3 22 22 21 33 33 21 34 34 20 35 35 37 38 39 38 39 39 111.7479 120.7418 116.7823 122.452 112.0822 109.6989 106.4131 111.5174 108.1932 108.7422 119.0722 123.5999 117.3256 119.9524 122.0551 117.9922 121.7198 118.7115 119.5634 119.8708 119.7325 120.3965 118.1251 118.433 123.4405 121.1656 118.423 120.4068 120.4565 118.8337 120.7098 118.9456 119.5545 121.4994 120.1547 119.9338 119.9115 120.135 120.2374 119.6256 120.6816 118.5298 120.7886 120.5237 120.7253 118.7508 119.8968 121.1751 118.9277 121.0113 123.9344 115.0527 120.1948 119.8414 119.9638 120.1658 119.8224 120.0116 119.784 120.1301 120.0859 109.678 112.2065 112.3459 107.0765 107.151 108.1225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D96 D97 D98 36 36 18 18 18 24 24 24 4 4 24 24 3 3 7 7 23 23 3 3 5 5 23 23 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 14 14 4 4 13 13 6 6 15 15 6 6 11 11 1 1 5 5 6 6 25 25 8 8 26 26 7 7 28 28 7 7 29 29 8 8 30 30 10 10 31 31 2 2 2 3 3 3 13 13 33 33 14 14 34 34 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 9 4 4 4 4 4 4 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 22 22 22 22 22 22 21 21 21 21 21 21 21 21 5 12 5 7 23 5 7 23 2 22 2 22 6 9 6 9 6 9 13 14 13 14 13 14 8 10 8 10 1 12 1 12 11 15 11 15 16 25 16 25 19 28 19 28 20 29 20 29 12 26 12 26 17 30 17 30 11 27 11 27 17 31 17 31 9 27 9 27 21 33 21 33 21 34 21 34 16 32 16 32 15 32 15 32 37 38 39 37 38 39 20 35 20 35 19 35 19 35 -177.9447 2.4819 120.6994 -114.8515 2.616 -57.5627 66.8865 -175.646 0.8701 -179.5694 179.0314 -1.408 -139.7185 40.8556 96.8485 -82.5774 -22.6981 157.8761 -67.6499 111.5086 57.1266 -123.7149 176.3475 -4.494 -178.4755 1.7115 0.9862 -178.8268 -0.4251 179.1254 -179.8602 -0.3098 -0.9481 179.2292 178.8725 -0.9503 -179.3636 1.4111 0.8198 -178.4054 179.6219 -0.4713 0.4705 -179.6228 -179.7271 -0.2398 -0.5501 178.9372 0.1962 -179.7168 -179.9822 0.1047 0.3878 -179.6414 -179.434 0.5368 179.1203 -0.619 -0.4288 179.8318 -0.1086 -179.9094 179.1013 -0.6995 0.4814 -179.7845 -179.6072 0.1269 -0.0951 179.8565 179.9982 -0.0503 0.2544 -179.8929 -179.236 0.6166 0.341 -179.9017 -179.6291 0.1282 -0.4858 179.7515 179.3189 -0.4439 -0.6548 118.2159 -119.7074 179.7992 -61.3301 60.7465 -0.2035 179.8762 179.845 -0.0752 0.1236 -179.9561 -179.7287 0.1916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12450 LenP2D= 39993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00078 0.00466 0.00690 0.01024 0.01365 0.01585 0.01611 0.01621 0.01700 0.01722 0.01785 0.01868 0.01937 0.01983 0.02028 0.02064 0.02077 0.02090 0.02102 0.02107 0.02112 0.02122 0.02126 0.02163 0.02180 0.02186 0.02215 0.02288 0.02460 0.03369 0.04254 0.05622 0.06871 0.07043 0.07462 0.08022 0.14563 0.15651 0.15895 0.15936 0.15994 0.15997 0.16000 0.16000 0.16003 0.16008 0.16037 0.16068 0.16171 0.16230 0.16252 0.16468 0.20181 0.20948 0.21980 0.21991 0.22033 0.22342 0.22504 0.22806 0.23722 0.24132 0.24443 0.24755 0.24988 0.25708 0.26647 0.28057 0.29955 0.31149 0.31643 0.32718 0.33388 0.33783 0.33980 0.34408 0.34590 0.34741 0.34812 0.34890 0.34971 0.34986 0.35018 0.35054 0.35183 0.35243 0.35600 0.36612 0.38598 0.39053 0.39513 0.40946 0.41759 0.41964 0.42277 0.42519 0.43381 0.44385 0.44898 0.45703 0.46180 0.46891 0.48044 0.48832 0.49466 0.49976 0.50511 0.55879 0.58712 0.85452 RFO step: Lambda=-1.51626096D-07. 1 2 3 0.00244733 0.00000184 0.00000000 0.00000074 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 D96 D97 D98 2.67702 1.86676 2.40387 2.78681 2.61449 1.93338 2.89809 2.91645 2.09026 2.72907 2.65305 2.74935 2.71845 2.67793 2.67817 2.70473 2.70925 2.69655 2.63890 2.06619 2.63138 2.07081 2.07458 2.67050 2.07032 2.66865 2.07004 2.63534 2.07237 2.70244 2.07006 2.06959 2.88360 2.67072 2.07143 2.67224 2.07144 2.07087 2.08619 2.08529 2.08570 1.93847 2.12404 2.03006 2.12321 1.93716 1.95821 1.79958 1.97559 1.90972 1.87356 2.13729 2.08344 2.06239 2.08749 2.14472 2.05094 2.11278 2.09730 2.07110 2.08411 2.09215 2.10693 2.04882 2.09404 2.14020 2.11667 2.09490 2.07156 2.10523 2.07972 2.09822 2.08691 2.09199 2.10429 2.10640 2.09011 2.08667 2.10726 2.08115 2.09477 2.11114 2.06949 2.10256 2.10910 2.08722 2.08685 2.08637 2.10394 2.09287 2.13816 2.12955 2.01547 2.09971 2.08875 2.09473 2.09926 2.08983 2.09408 2.08260 2.10055 2.10003 1.90152 1.90434 1.97947 1.87045 1.90123 1.90374 2.96400 -0.19428 1.99121 -2.06242 -0.05193 -1.03594 1.19362 -3.07908 0.06407 -3.08112 3.08512 -0.06007 -2.22057 0.93292 1.84253 -1.28716 -0.24608 2.90741 -2.68557 0.52495 -0.47660 2.73392 1.63261 -1.44005 -3.12308 0.00949 0.00675 3.13932 -0.03221 3.12655 3.12078 -0.00365 -0.00283 3.13596 -3.13589 0.00291 -3.13450 0.01841 -0.00175 -3.13203 -3.08157 0.06172 -0.00789 3.13539 3.08411 -0.05808 0.00982 -3.13237 -0.00453 3.14109 3.13989 0.00232 -0.00288 3.13899 3.13588 -0.00544 -3.12764 0.01208 -0.00364 3.13608 0.00048 -3.13520 3.13090 -0.00477 0.00773 -3.13197 -3.13792 0.00556 0.00122 -3.14134 3.14112 -0.00143 -0.00508 3.14073 3.13712 -0.00026 0.00155 3.14042 -3.14032 -0.00146 -0.00034 -3.13922 3.13534 -0.00354 -1.05983 0.97692 3.10276 2.08534 -2.16110 -0.03525 0.00367 -3.14074 -3.13696 0.00181 -0.00175 -3.14053 3.13561 -0.00317 0.00004 -0.00002 -0.00010 0.00004 0.00011 0.00003 0.00002 0.00005 -0.00003 0.00007 -0.00002 -0.00001 0.00003 0.00005 0.00000 0.00003 0.00003 0.00005 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00006 0.00000 0.00003 0.00001 0.00004 0.00001 0.00001 0.00004 0.00005 0.00001 0.00003 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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-0.00011 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00007 -0.00002 -0.00008 -0.00001 0.00006 -0.00001 -0.00044 -0.00026 -0.00065 -0.00072 -0.00060 0.00039 0.00032 0.00044 -0.00001 0.00013 -0.00110 -0.00096 -0.00033 -0.00033 -0.00040 -0.00041 -0.00014 -0.00014 -0.00152 -0.00188 -0.00143 -0.00178 -0.00178 -0.00213 0.00024 -0.00008 0.00025 -0.00007 0.00004 -0.00014 0.00004 -0.00015 -0.00028 -0.00015 0.00003 0.00015 0.00009 0.00015 -0.00022 -0.00017 -0.00018 -0.00014 0.00018 0.00022 0.00001 0.00036 -0.00032 0.00002 0.00021 -0.00002 0.00008 -0.00015 0.00004 -0.00007 0.00017 0.00006 -0.00012 -0.00003 0.00008 0.00016 0.00010 0.00014 0.00004 0.00009 -0.00010 -0.00019 0.00012 0.00004 0.00009 -0.00019 0.00004 -0.00023 0.00019 0.00035 -0.00015 0.00000 -0.00017 -0.00007 -0.00006 0.00004 0.00010 0.00000 0.00006 -0.00004 -0.00145 -0.00143 -0.00152 -0.00160 -0.00158 -0.00167 -0.00021 -0.00037 0.00006 -0.00010 0.00007 0.00024 -0.00008 0.00008 0.00010 -0.00004 -0.00015 0.00002 0.00020 0.00007 0.00005 0.00023 -0.00006 0.00021 -0.00008 -0.00008 0.00005 0.00009 -0.00002 0.00009 0.00006 0.00014 0.00002 0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00004 0.00010 -0.00001 0.00003 0.00002 0.00008 0.00001 0.00002 0.00015 0.00010 0.00003 0.00002 0.00002 0.00003 -0.00002 0.00003 0.00006 0.00006 -0.00003 -0.00004 -0.00012 0.00030 -0.00010 0.00028 -0.00015 -0.00029 -0.00002 -0.00030 0.00040 -0.00011 0.00004 -0.00006 0.00001 0.00008 -0.00010 0.00005 0.00004 0.00005 -0.00009 0.00012 -0.00019 0.00006 -0.00003 -0.00002 0.00005 -0.00006 -0.00003 0.00009 0.00002 -0.00011 0.00010 -0.00007 0.00009 -0.00002 0.00000 -0.00010 0.00011 -0.00004 -0.00002 0.00006 0.00002 0.00007 -0.00009 -0.00001 0.00008 -0.00006 0.00008 0.00017 -0.00025 0.00006 0.00002 -0.00008 -0.00002 -0.00008 0.00010 -0.00002 -0.00006 0.00008 0.00028 -0.00005 -0.00022 0.00023 0.00001 -0.00022 -0.00060 -0.00070 0.00015 0.00011 0.00020 0.00202 0.00197 0.00207 0.00025 -0.00036 -0.00171 -0.00232 -0.00236 -0.00206 -0.00235 -0.00205 -0.00203 -0.00172 0.00028 -0.00021 0.00048 -0.00001 0.00001 -0.00048 0.00015 -0.00007 -0.00015 -0.00037 0.00001 0.00011 0.00031 0.00041 -0.00016 -0.00017 0.00005 0.00004 0.00017 0.00001 -0.00005 -0.00020 -0.00051 -0.00061 -0.00003 -0.00013 0.00048 0.00032 -0.00001 -0.00016 0.00023 0.00014 0.00024 0.00016 0.00002 -0.00002 0.00001 -0.00003 -0.00024 -0.00030 -0.00034 -0.00040 0.00000 -0.00002 0.00016 0.00014 0.00001 0.00007 0.00010 0.00016 0.00006 0.00003 0.00015 0.00012 0.00002 0.00002 0.00018 0.00018 -0.00007 0.00006 -0.00003 0.00010 0.00006 -0.00007 0.00007 -0.00005 0.00076 0.00116 0.00069 0.00136 0.00176 0.00130 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00003 2.67712 1.86672 2.40373 2.78683 2.61469 1.93345 2.89814 2.91668 2.09020 2.72928 2.65297 2.74927 2.71850 2.67802 2.67815 2.70481 2.70931 2.69669 2.63892 2.06620 2.63136 2.07082 2.07461 2.67048 2.07036 2.66875 2.07004 2.63537 2.07238 2.70252 2.07007 2.06961 2.88375 2.67082 2.07146 2.67226 2.07146 2.07090 2.08617 2.08532 2.08576 1.93853 2.12401 2.03002 2.12309 1.93746 1.95811 1.79986 1.97544 1.90943 1.87355 2.13699 2.08385 2.06228 2.08754 2.14466 2.05095 2.11286 2.09720 2.07115 2.08415 2.09220 2.10683 2.04894 2.09385 2.14027 2.11664 2.09488 2.07161 2.10517 2.07969 2.09831 2.08692 2.09187 2.10438 2.10633 2.09020 2.08665 2.10726 2.08105 2.09488 2.11111 2.06946 2.10262 2.10911 2.08729 2.08677 2.08636 2.10401 2.09281 2.13824 2.12971 2.01522 2.09977 2.08877 2.09465 2.09924 2.08975 2.09418 2.08258 2.10050 2.10010 1.90180 1.90429 1.97925 1.87067 1.90124 1.90352 2.96340 -0.19497 1.99136 -2.06231 -0.05173 -1.03392 1.19559 -3.07702 0.06432 -3.08148 3.08342 -0.06238 -2.22294 0.93086 1.84018 -1.28920 -0.24811 2.90569 -2.68529 0.52474 -0.47612 2.73391 1.63262 -1.44053 -3.12293 0.00942 0.00660 3.13895 -0.03220 3.12666 3.12108 -0.00324 -0.00299 3.13579 -3.13584 0.00295 -3.13434 0.01841 -0.00180 -3.13223 -3.08208 0.06111 -0.00793 3.13526 3.08459 -0.05776 0.00982 -3.13253 -0.00430 3.14123 3.14013 0.00248 -0.00286 3.13897 3.13589 -0.00547 -3.12788 0.01177 -0.00398 3.13567 0.00048 -3.13521 3.13106 -0.00463 0.00775 -3.13189 -3.13783 0.00572 0.00127 -3.14131 3.14127 -0.00131 -0.00506 3.14075 3.13730 -0.00008 0.00148 3.14047 -3.14035 -0.00136 -0.00028 -3.13929 3.13541 -0.00359 -1.05907 0.97807 3.10345 2.08671 -2.15934 -0.03396 0.00363 -3.14075 -3.13697 0.00184 -0.00175 -3.14056 3.13561 -0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000020 0.009787 0.002447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.673075e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 22 9 36 18 4 18 24 5 7 23 6 9 8 10 13 14 11 15 12 16 25 12 26 27 19 28 20 29 17 30 17 31 32 22 21 33 21 34 35 37 38 39 1.4166 0.9878 1.2721 1.4747 1.3835 1.0231 1.5336 1.5433 1.1061 1.4442 1.4039 1.4549 1.4385 1.4171 1.4172 1.4313 1.4337 1.427 1.3964 1.0934 1.3925 1.0958 1.0978 1.4132 1.0956 1.4122 1.0954 1.3946 1.0966 1.4301 1.0954 1.0952 1.5259 1.4133 1.0962 1.4141 1.0962 1.0959 1.104 1.1035 1.1037 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 9 4 4 18 3 3 3 5 5 7 4 4 6 5 5 8 4 4 13 6 6 11 1 1 5 6 6 16 8 8 12 9 9 11 7 7 19 7 7 20 8 8 17 10 10 17 15 15 16 2 2 3 13 13 21 14 14 21 19 19 20 18 18 18 37 37 38 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 36 18 24 24 5 7 23 7 23 23 6 9 9 8 10 10 13 14 14 11 15 15 5 12 12 16 25 25 12 26 26 11 27 27 19 28 28 20 29 29 17 30 30 17 31 31 16 32 32 3 22 22 21 33 33 21 34 34 20 35 35 37 38 39 38 39 39 111.0661 121.6988 116.314 121.6509 110.9909 112.197 103.1082 113.193 109.419 107.3472 122.458 119.3724 118.1662 119.6045 122.8835 117.51 121.0533 120.1667 118.6651 119.4106 119.8713 120.7179 117.3887 119.9795 122.6246 121.2764 120.0291 118.6914 120.6211 119.1593 120.2192 119.571 119.8621 120.5668 120.688 119.7546 119.5574 120.7372 119.2412 120.0216 120.9596 118.5728 120.4676 120.8423 119.589 119.5678 119.5402 120.5467 119.9129 122.5077 122.014 115.478 120.3045 119.6764 120.0191 120.2788 119.7386 119.9821 119.3242 120.3529 120.3227 108.9493 109.1109 113.4153 107.1687 108.9326 109.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D95 D96 D97 36 36 18 18 18 24 24 24 4 4 24 24 3 3 7 7 23 23 3 3 5 5 23 23 4 4 9 9 4 4 6 6 5 5 10 10 5 5 8 8 4 4 14 14 4 4 13 13 6 6 15 15 6 6 11 11 1 1 5 5 6 6 25 25 8 8 26 26 7 7 28 28 7 7 29 29 8 8 30 30 10 10 31 31 2 2 2 3 3 3 13 13 33 33 14 14 34 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 9 9 4 4 4 4 4 4 18 18 18 18 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 9 9 9 9 8 8 8 8 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 12 12 12 12 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 22 22 22 22 22 22 21 21 21 21 21 21 21 5 12 5 7 23 5 7 23 2 22 2 22 6 9 6 9 6 9 13 14 13 14 13 14 8 10 8 10 1 12 1 12 11 15 11 15 16 25 16 25 19 28 19 28 20 29 20 29 12 26 12 26 17 30 17 30 11 27 11 27 17 31 17 31 9 27 9 27 21 33 21 33 21 34 21 34 16 32 16 32 15 32 15 32 37 38 39 37 38 39 20 35 20 35 19 35 19 169.8249 -11.1313 114.0879 -118.1677 -2.9755 -59.355 68.3894 -176.4184 3.6709 -176.5353 176.7646 -3.4416 -127.2295 53.4523 105.5694 -73.7487 -14.0994 166.5825 -153.8721 30.0775 -27.3073 156.6423 93.5417 -82.5087 -178.9391 0.544 0.3869 179.87 -1.8453 179.1382 178.8073 -0.2092 -0.1624 179.6773 -179.673 0.1667 -179.5937 1.0546 -0.1004 -179.4521 -176.5608 3.5362 -0.4523 179.6447 176.7068 -3.3277 0.5628 -179.4717 -0.2594 179.9711 179.9023 0.1328 -0.165 179.8508 179.6726 -0.3116 -179.2003 0.6921 -0.2085 179.6839 0.0275 -179.6335 179.3876 -0.2733 0.4432 -179.4484 -179.7898 0.3186 0.0697 -179.9853 179.9729 -0.0821 -0.2911 179.9506 179.7436 -0.0146 0.0889 179.9326 -179.9272 -0.0835 -0.0194 -179.864 179.6416 -0.203 -60.7236 55.9731 177.7751 119.4814 -123.8218 -2.0198 0.2102 -179.9513 -179.7346 0.1039 -0.1005 -179.9391 179.6571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.078882 4.091949 4.044127 3.164457 6.450150 6.243539 6.930159 2.108652 5.112621 4.447420 5.284380 2.626946 2.953337 0.000000 5.103839 3.484413 3.797195 2.700659 2.782626 2.199807 3.540483 3.473853 4.171749 1.093383 4.683204 4.962674 3.840026 4.597431 3.926530 2.147462 3.439365 4.048427 5.046975 5.645661 5.842256 5.529130 1.906741 4.652420 0.000000 4.621036 7.472511 6.168546 5.499300 3.967013 3.482562 6.244941 2.185816 3.435160 4.657326 1.095824 2.162359 5.955822 7.579747 2.711585 4.897365 4.101758 7.087428 7.080282 8.491954 8.279401 7.944528 5.992531 6.087788 5.629178 0.000000 2.695542 6.905927 5.017843 4.727929 3.465758 3.953421 5.283769 3.452579 2.191211 5.390595 2.167711 1.097819 5.231701 6.371825 4.655115 6.191856 5.892210 6.139880 6.266986 7.245254 7.205044 6.731206 5.591581 4.559490 6.044011 2.502301 0.000000 3.713921 5.470744 4.136050 2.782624 2.586086 2.960615 2.179318 3.755928 3.135835 3.453888 4.148888 3.896378 1.095565 3.433578 4.726865 4.470291 5.031080 5.271281 2.173649 3.914482 3.440075 6.588295 3.243738 4.402782 3.524320 5.056432 4.684830 0.000000 4.173688 3.526698 2.541523 2.754780 4.188250 5.338296 2.173751 6.645731 4.728643 5.555585 6.961232 6.147398 3.429943 1.095419 7.827823 6.907653 7.947278 3.046601 3.913724 2.177652 3.442903 3.855338 3.074525 2.837136 4.869828 8.037875 6.740830 4.338487 0.000000 6.278828 7.624519 6.991321 6.071893 4.685183 3.485198 6.906496 2.182195 4.882670 3.930197 2.702552 4.090348 6.544429 8.311829 1.096649 3.441825 2.167570 7.649846 7.686673 9.238902 8.970217 8.734439 6.136448 7.256624 5.023171 2.460399 4.796576 5.534682 8.789775 0.000000 7.094647 5.575237 6.148127 5.076905 4.688100 3.459213 5.847598 3.932616 5.891820 2.158860 5.363891 6.190500 5.781176 6.969155 3.428948 1.095428 2.188857 6.288086 6.848340 7.878484 7.832059 7.673651 4.361807 6.948460 2.462276 5.974743 7.270435 5.158974 7.312181 4.343572 0.000000 7.577879 7.368999 7.440178 6.389737 5.415390 3.971530 7.216621 3.456781 6.184353 3.444208 4.654906 5.888326 6.909616 8.538192 2.167185 2.192390 1.095178 7.804140 8.000921 9.444507 9.212493 9.061561 6.020040 8.010943 4.331801 4.804054 6.815678 5.996507 8.978607 2.507235 2.516765 0.000000 5.412477 7.227751 5.902692 4.751748 4.973921 5.446727 3.448328 6.154606 5.294911 5.739043 6.399699 6.017168 2.175422 3.914441 6.994341 6.614685 7.204223 7.017191 1.096155 3.435996 2.179220 8.237996 5.169724 6.055834 5.600591 7.174664 6.556868 2.496309 5.009845 7.704330 7.100696 8.043895 0.000000 5.740004 5.900083 4.922391 4.740791 5.971946 7.035760 3.448547 8.249775 6.373416 7.210429 8.503405 7.673998 3.915081 2.175218 9.381111 8.463800 9.482375 5.547951 3.435621 1.096159 2.179552 6.272999 5.071698 5.035830 6.539647 9.520273 8.157681 5.010626 2.504001 10.302915 8.799647 10.466763 4.345228 0.000000 6.245213 7.410852 6.211274 5.487203 6.277770 7.088904 3.945396 8.067671 6.602544 7.294212 8.289477 7.631452 3.445778 3.445062 9.056411 8.357764 9.191794 7.138102 2.182552 2.182955 1.095858 8.127891 5.875030 6.310260 6.838738 9.177859 8.090480 4.345547 4.349383 9.868783 8.724496 10.090320 2.515446 2.515144 0.000000 0.987848 5.949876 3.691521 3.782972 3.241951 4.435115 4.030448 4.692495 1.997165 5.739462 3.895260 2.513062 4.340787 4.726388 6.106246 6.904965 7.070655 4.938894 5.232917 5.555346 5.783675 5.360528 4.855377 2.931810 5.997135 4.616111 2.324963 4.302484 4.970127 6.568007 7.869618 8.121856 5.797632 6.310433 6.661990 0.000000 5.160438 2.774800 3.175224 4.466080 5.093752 5.878322 5.625043 6.835229 5.429480 6.163153 7.064944 6.437491 6.940243 5.687413 7.845563 7.250576 8.034931 2.154363 8.069732 7.019487 8.111076 1.103965 4.480054 3.363664 5.775715 7.964059 6.939552 7.221750 4.888822 8.653675 7.690904 8.958337 9.061016 7.341341 9.123715 5.861194 0.000000 5.503500 2.748376 3.202956 4.519017 5.583965 6.547071 5.270616 7.711029 6.012791 6.720829 7.993921 7.242949 6.681563 4.898689 8.794812 7.924929 8.896316 2.156092 7.586058 6.072481 7.332128 1.103488 4.514282 3.433344 6.104682 8.986375 7.755865 7.215544 3.904537 9.695719 8.272872 9.858533 8.652082 6.168863 8.250571 6.246873 1.776407 0.000000 4.120850 3.366928 2.570860 4.044778 4.780275 5.918019 4.862957 6.884910 4.820941 6.468756 6.875436 5.949359 6.185026 4.725987 8.108497 7.733599 8.484454 2.210248 7.164894 5.948630 7.070479 1.103705 4.439759 2.287128 6.100132 7.807510 6.291620 6.615669 3.920103 8.898282 8.302930 9.505481 8.177898 6.204020 8.027418 4.723652 1.796544 1.797765 0.000000 0.3539829 0.2192876 0.1891557 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12401 LenP2D= 39733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.15D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.822975201889 -937.845064358733 -0.022089156844 -938.044810250355 -0.199745891622 -937.556015197028 0.488795053327 -938.163748673453 -0.607733476425 -938.198664982038 -0.034916308585 -938.201661695841 -0.002996713803 -938.201777410349 -0.000115714508 -938.201790900532 -0.000013490183 -938.201795259979 -0.000004359448 -938.201811102896 -0.000015842917 -938.201811628969 -0.000000526073 -938.201811411886 0.000000217082 -938.201811836939 -0.000000425052 -938.201811844196 -0.000000007258 -938.201811844923 -0.000000000727 -938.201811845066 -0.000000000143 -938.201811845107 -0.000000000041 -938.201811845091 0.000000000015 -938.201811845 19 9.344247428472e+02 -5.619943637752e+03 2.030133096254e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81188967e-01 -1.12602848e-01 -2.01033974e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019144278 -0.012546792 -0.014646669 0.016074137 0.012436877 0.067896500 0.002217648 -0.001897912 0.009585220 -0.002447290 -0.008196391 0.009777734 0.007015462 0.003151940 0.012064388 -0.010961118 -0.001204701 0.006207490 0.006254480 -0.003468400 0.010508623 0.015323883 0.002236132 -0.008243711 0.011482300 0.000937188 -0.005026911 -0.017303128 -0.007009963 -0.004951566 0.014358786 0.007217357 0.006067943 -0.011984786 -0.003437500 0.001978629 0.001490036 -0.002942257 -0.010306996 0.000933707 -0.000041750 0.004695146 0.000326247 -0.005720687 -0.015257744 0.012167876 0.007369736 0.009436939 0.001821204 0.006724386 0.015506509 -0.008805781 0.001971616 -0.060165261 -0.002061730 0.000242608 -0.007921756 -0.003904936 0.006169880 0.007523470 -0.006518542 0.008240936 -0.001193507 -0.007202970 -0.014823377 0.003128213 -0.010631720 -0.007219162 -0.023129102 0.000501540 -0.002228049 -0.002116364 0.003948871 0.003251288 0.002205422 0.002931176 0.000368879 -0.001680442 0.000632371 -0.002608059 -0.007344630 0.000218064 -0.000297692 -0.000504439 0.001893197 -0.001669349 0.003992169 0.004097374 0.000262813 -0.002531569 -0.001132137 0.000738438 0.003591700 0.004387973 0.001898614 0.001249663 -0.001706421 0.001045990 -0.005146738 -0.001825698 0.003170615 0.003636105 -0.003482483 0.004344450 -0.001005363 0.000047112 -0.000155277 -0.000158847 0.001205426 0.002115078 0.000752134 -0.003608736 0.002604915 -0.003615712 0.003392884 -0.001032418 -0.004856668 0.067896500 0.011005521 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -938.217556878916 -938.217954569804 -0.000397690889 -938.217953184307 0.000001385498 -938.217955711027 -0.000002526721 -938.217977736194 -0.000022025167 -938.217977707734 0.000000028460 -938.217978202089 -0.000000494355 -938.217978422520 -0.000000220431 -938.217978492021 -0.000000069501 -938.217978493341 -0.000000001321 -938.217978493528 -0.000000000186 -938.217978493506 0.000000000022 -938.217978493577 -0.000000000071 -938.217978494 13 9.334736262572e+02 -5.586641784412e+03 2.013992868974e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.810167 -18.719459 -14.014475 -9.991913 -9.978016 -9.945378 -9.926614 -9.922951 -9.922334 -9.921691 -9.919872 -9.911448 -9.910151 -9.908801 -9.908310 -9.905997 -9.900573 -9.900517 -9.899728 -9.897189 -9.896605 -9.896109 -0.985238 -0.932938 -0.839475 -0.801022 -0.769760 -0.752176 -0.724202 -0.689831 -0.677195 -0.667881 -0.663917 -0.659415 -0.613017 -0.578748 -0.570845 -0.545602 -0.536143 -0.527743 -0.520656 -0.506302 -0.470833 -0.464405 -0.458671 -0.433981 -0.425911 -0.413629 -0.407159 -0.399399 -0.393438 -0.391486 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57.407042 57.405857 57.406374 57.409219 57.405806 57.402084 57.401267 57.405346 57.393660 57.399666 57.402996 57.403618 57.401209 57.397162 57.394471 57.391482 57.381179 57.384875 80.074586 105.844931 105.846099 9.334736262572D+02 PT14081.500S Tue Dec 5 15:04:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.497062 -0.253136 -0.396415 -0.420283 0.282216 0.184312 0.574020 0.439575 0.199562 -0.334549 -0.460976 -0.448690 -0.407928 -0.441456 -0.443913 -0.294219 -0.246731 0.230972 -0.246163 -0.235642 -0.249294 -0.810042 0.242057 0.351402 0.211228 0.242824 0.221413 0.282497 0.236885 0.243012 0.233065 0.232889 0.224097 0.228118 0.230328 0.366040 0.256105 0.238682 0.235201 0.00000 -9.94538 -9.92661 -9.92295 -9.92233 -9.92169 -9.91987 -9.91145 -9.91015 -9.90880 -9.90831 -9.90600 -9.90057 -9.90052 -9.89973 -9.89719 -9.89661 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81017 -18.71946 -14.01447 -9.99191 -9.97802 -9.94538 -9.92661 -9.92295 -9.92233 -9.92169 -9.91987 -9.91145 -9.91015 -9.90880 -9.90831 -9.90600 -9.90057 -9.90052 -9.89973 -9.89719 -9.89661 -9.89611 -0.98524 -0.93294 -0.83947 -0.80102 -0.76976 -0.75218 -0.72420 -0.68983 -0.67720 -0.66788 -0.66392 -0.65942 -0.61302 -0.57875 -0.57085 -0.54560 -0.53614 -0.52774 -0.52066 -0.50630 -0.47083 -0.46441 -0.45867 -0.43398 -0.42591 -0.41363 -0.40716 -0.39940 -0.39344 -0.39149 -0.38241 -0.38119 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13227 0.85949 0.94123 0.90723 1.13268 1.27378 1.05610 0.39678 0.50425 0.27626 1.13251 0.85922 0.97128 0.86044 1.06271 1.23699 1.07945 0.38718 0.41451 0.27615 1.15919 0.83109 0.82576 0.72036 1.13205 0.98073 0.99391 0.44110 0.18810 0.13795 1.17425 0.81388 0.71770 0.73194 0.86184 0.79005 0.97512 0.07430 0.02165 0.15898 1.17431 0.81379 0.74506 0.42373 0.89918 0.82315 0.88253 -0.13278 0.19804 -0.06947 1.17436 0.81372 0.74960 0.51201 0.89989 0.79783 0.90325 -0.14477 0.17777 -0.07040 1.17443 0.81391 0.75689 0.40718 0.90501 0.87732 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1.17442 0.81413 0.75462 0.52686 0.93481 0.88440 0.78465 0.15368 0.00503 0.19866 1.17442 0.81416 0.75456 0.53468 0.91934 0.89572 0.78856 0.05013 0.11058 0.20815 1.17420 0.81432 0.72636 0.71176 0.92617 0.87761 0.93173 0.22982 0.17148 0.21863 0.50579 0.22519 0.48413 0.16660 0.51682 0.24123 0.51527 0.24354 0.51313 0.26829 0.51581 0.23874 0.51486 0.24004 0.51636 0.24302 0.51567 0.25363 0.51588 0.25358 0.51648 0.26078 0.51653 0.26057 0.51623 0.25739 0.48106 0.15289 0.50413 0.24386 0.50449 0.24502 0.51097 0.27541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.480082 -0.280449 -0.410241 -0.319708 0.242450 0.186746 0.454885 0.428077 0.179939 -0.382208 -0.464596 -0.426398 -0.391131 -0.395816 -0.440218 -0.262595 -0.249600 0.244448 -0.236481 -0.231261 -0.250304 -0.782072 0.269012 0.349271 0.241949 0.241184 0.218575 0.245455 0.245098 0.240618 0.230705 0.230547 0.222749 0.222904 0.226374 0.366044 0.252014 0.250493 0.213623 0.00000 3.43036927e-01 -2.88911246e-01 -2.08003079e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8719 -0.7343 -5.2869 5.4084 -113.7909 -120.6718 -125.7862 5.7447 1.2702 10.2395 6.2920 -0.5888 -5.7032 5.7447 1.2702 10.2395 37.5795 -26.2667 -76.6483 -24.1000 13.0984 -0.8819 42.9478 1.6017 -15.8067 14.8145 -4405.2841 -2208.7401 -1592.0604 26.7617 -19.6549 -19.5123 106.9816 82.4016 392.5799 -1152.0634 -1069.2334 -656.9174 71.1816 54.2303 11.4173 0 -938.2179785 3.482E-9 3.662E-5 4.6779681,-0.4377899,-4.2401782,4.2710457,0.9443455,7.6128475 C01 [X(C19H17N1O2)] 0.3430369 -0.2889112 -2.0800308 @ -0.000005060 -0.000048177 -0.000033578 -0.000027398 -0.000028914 -0.000091152 -0.000087022 0.000062210 -0.000098308 0.000018000 -0.000057768 0.000088961 -0.000073661 -0.000027047 -0.000069788 0.000065672 0.000019381 -0.000006905 -0.000046348 0.000016427 0.000020508 -0.000045600 -0.000002221 0.000039085 0.000000723 0.000048505 0.000071828 -0.000010773 0.000003419 0.000027250 0.000011322 -0.000010911 -0.000034957 0.000042226 -0.000005983 -0.000022563 0.000010480 0.000033142 -0.000024772 0.000017948 -0.000035236 0.000035737 0.000024078 0.000004894 -0.000017856 -0.000027868 0.000007265 0.000016978 0.000032298 0.000003808 -0.000010192 0.000068698 0.000012786 0.000213550 0.000044166 -0.000019879 -0.000001534 -0.000031743 0.000029772 -0.000020533 -0.000040503 0.000010211 -0.000000923 0.000017566 -0.000025458 0.000020066 0.000030570 0.000029070 -0.000040797 0.000031340 -0.000033732 -0.000021895 -0.000009216 -0.000001584 -0.000001577 0.000009920 0.000001648 0.000000589 -0.000010549 -0.000018625 -0.000007930 0.000020471 0.000012758 -0.000003949 0.000014590 -0.000008955 -0.000003832 0.000003903 -0.000002377 -0.000011656 0.000010142 0.000007097 0.000002518 0.000006068 0.000010695 0.000007638 -0.000000480 0.000009301 -0.000011148 -0.000007221 -0.000013001 0.000003423 -0.000003606 0.000012616 -0.000009962 -0.000014480 0.000004793 0.000015483 -0.000002825 -0.000012061 -0.000006033 -0.000020946 0.000005928 -0.000004399 -0.000014882 0.000006199 -0.000007376 274.2087999999998 AuxInfo=1/0/N:22,21,19,20,17,16,15,13,14,10,11,12,18,8,7,6,9,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s5;s6;s8;s9s11;s7;s7;s8;s10;s15s16;s2s3;s13;s14;s19s20;s18;s4;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000220658 EM64L-G09RevD.01 5-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,21,19,20,17,16,15,13,14,10,11,12,18,8,7,6,9,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s5;s6;s8;s9s11;s7;s7;s8;s10;s15s16;s2s3;s13;s14;s19s20;s18;s4;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6995.inp" -scrdir="/scratch/" chk=000220658-Freq.chk nprocshared=4 mem=3GB #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 000220658 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000051 0.060330 0.019249 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.417962e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1700.9572938251 254 596 254 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,21,19,20,17,16,15,13,14,10,11,12,18,8,7,6,9,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s5;s6;s8;s9s11;s7;s7;s8;s10;s15s16;s2s3;s13;s14;s19s20;s18;s4;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.997790 0.000000 2.748888 2.328938 0.000000 2.809228 2.848838 1.474717 0.000000 2.409908 3.895306 2.479324 1.533602 0.000000 3.727992 4.437852 3.668639 2.610514 1.444160 0.000000 3.198457 3.921788 2.505254 1.543317 2.568661 3.595967 0.000000 4.242237 5.748253 4.855292 3.932402 2.505643 1.454893 4.819448 0.000000 1.416618 4.874686 2.991902 2.536741 1.403932 2.443505 3.247585 2.825738 0.000000 4.941156 4.218805 4.178793 3.049483 2.531971 1.438542 3.963954 2.473778 3.784380 0.000000 3.729361 6.438560 5.107537 4.403594 2.871191 2.492072 5.187037 1.431280 2.436458 3.785351 0.000000 2.462357 6.077575 4.350791 3.873078 2.483417 2.855832 4.553088 2.453129 1.426954 4.292796 1.392468 0.000000 3.695139 5.163154 3.785736 2.578041 2.950292 3.654632 1.417099 4.646102 3.498750 4.046902 4.993780 4.518129 0.000000 3.963986 4.108145 2.895016 2.566829 3.851814 4.948320 1.417229 6.206623 4.394249 5.202300 6.521960 5.757654 2.437925 0.000000 5.675882 6.618623 6.088396 5.110248 3.814734 2.499971 5.976536 1.433672 4.259397 2.833598 2.490047 3.763282 5.690896 7.369950 0.000000 6.179927 5.338645 5.540922 4.445878 3.805062 2.470892 5.290270 2.837205 4.913480 1.396444 4.268476 5.119296 5.193192 6.527392 2.440584 0.000000 6.499252 6.457064 6.378720 5.322652 4.320230 2.876451 6.177989 2.461156 5.115156 2.458211 3.767512 4.914106 5.926886 7.513530 1.394564 1.430071 0.000000 4.035515 1.272074 1.383526 2.496620 3.518510 4.410497 3.573568 5.635275 4.187479 4.598368 6.051690 5.446250 4.909058 3.707091 6.711199 5.851631 6.810688 0.000000 4.735340 6.268223 4.936585 3.878593 4.349734 5.018567 2.459534 5.919394 4.747649 5.316879 6.194506 5.684027 1.413166 2.818314 6.886795 6.358131 7.083669 6.020334 0.000000 4.946473 5.431389 4.290215 3.870666 5.005051 6.026701 2.459398 7.209865 5.440658 6.242399 7.481379 6.711112 2.818947 1.412188 8.329002 7.488821 8.457181 5.086523 2.440200 0.000000 5.281420 6.388550 5.146491 4.391475 5.212891 6.063148 2.849538 7.094822 5.594193 6.297970 7.347198 6.685944 2.451525 2.451060 8.126042 7.422569 8.276126 6.101240 1.413285 1.414091 0.000000 4.619636 2.450449 2.461487 3.853013 4.716729 5.686812 4.810185 6.763318 5.059957 6.006274 6.976292 6.227293 6.177512 4.708313 7.876378 7.217755 8.080709 1.525934 7.211629 5.999051 7.142835 0.000000 3.878952 2.272621 2.034250 1.106118 2.168734 2.696389 2.150186 4.140818 3.431609 2.581166 4.913760 4.643550 3.086793 2.993746 5.092160 3.920168 5.015575 2.455280 4.324544 4.258653 4.805018 3.970295 0.000000 2.097782 3.248980 1.023101 2.135224 2.773286 4.120753 2.867800 5.114350 2.776013 4.887771 5.078882 4.091949 4.044127 3.164457 6.450150 6.243539 6.930159 2.108652 5.112622 4.447420 5.284381 2.626946 2.953337 0.000000 5.103839 3.484413 3.797195 2.700660 2.782626 2.199808 3.540483 3.473853 4.171749 1.093383 4.683204 4.962675 3.840026 4.597432 3.926530 2.147462 3.439365 4.048427 5.046976 5.645662 5.842256 5.529130 1.906741 4.652420 0.000000 4.621036 7.472511 6.168546 5.499300 3.967013 3.482562 6.244941 2.185817 3.435160 4.657327 1.095824 2.162359 5.955821 7.579747 2.711585 4.897365 4.101758 7.087428 7.080282 8.491954 8.279401 7.944528 5.992531 6.087788 5.629178 0.000000 2.695542 6.905927 5.017844 4.727929 3.465758 3.953420 5.283769 3.452579 2.191211 5.390595 2.167710 1.097818 5.231701 6.371825 4.655115 6.191855 5.892210 6.139881 6.266986 7.245254 7.205044 6.731206 5.591581 4.559490 6.044012 2.502301 0.000000 3.713921 5.470744 4.136050 2.782624 2.586086 2.960615 2.179318 3.755928 3.135836 3.453888 4.148888 3.896379 1.095565 3.433578 4.726865 4.470291 5.031081 5.271281 2.173649 3.914483 3.440075 6.588295 3.243739 4.402782 3.524321 5.056432 4.684830 0.000000 4.173688 3.526697 2.541523 2.754780 4.188250 5.338296 2.173751 6.645730 4.728643 5.555585 6.961232 6.147397 3.429943 1.095419 7.827823 6.907653 7.947278 3.046600 3.913725 2.177653 3.442903 3.855337 3.074525 2.837136 4.869828 8.037875 6.740830 4.338486 0.000000 6.278828 7.624518 6.991321 6.071892 4.685182 3.485197 6.906496 2.182195 4.882669 3.930197 2.702552 4.090348 6.544428 8.311829 1.096648 3.441824 2.167569 7.649846 7.686672 9.238902 8.970217 8.734439 6.136448 7.256623 5.023170 2.460399 4.796575 5.534682 8.789774 0.000000 7.094647 5.575237 6.148127 5.076905 4.688099 3.459213 5.847598 3.932615 5.891820 2.158860 5.363891 6.190500 5.781175 6.969155 3.428948 1.095428 2.188857 6.288085 6.848339 7.878485 7.832059 7.673651 4.361806 6.948459 2.462275 5.974743 7.270435 5.158974 7.312180 4.343571 0.000000 7.577879 7.369000 7.440179 6.389738 5.415390 3.971530 7.216621 3.456782 6.184353 3.444209 4.654906 5.888327 6.909616 8.538193 2.167185 2.192390 1.095178 7.804140 8.000921 9.444508 9.212493 9.061562 6.020040 8.010943 4.331802 4.804054 6.815678 5.996508 8.978607 2.507235 2.516766 0.000000 5.412477 7.227751 5.902692 4.751748 4.973920 5.446726 3.448328 6.154605 5.294910 5.739043 6.399698 6.017168 2.175422 3.914440 6.994340 6.614684 7.204222 7.017190 1.096154 3.435996 2.179220 8.237995 5.169723 6.055833 5.600591 7.174663 6.556868 2.496308 5.009845 7.704329 7.100695 8.043894 0.000000 5.740004 5.900083 4.922391 4.740792 5.971946 7.035760 3.448547 8.249775 6.373417 7.210430 8.503405 7.673999 3.915081 2.175218 9.381111 8.463800 9.482376 5.547950 3.435621 1.096159 2.179552 6.272999 5.071698 5.035830 6.539648 9.520273 8.157681 5.010626 2.504002 10.302915 8.799647 10.466764 4.345228 0.000000 6.245214 7.410853 6.211276 5.487204 6.277770 7.088904 3.945397 8.067671 6.602545 7.294213 8.289477 7.631453 3.445779 3.445063 9.056411 8.357764 9.191794 7.138102 2.182553 2.182956 1.095859 8.127892 5.875031 6.310261 6.838739 9.177860 8.090481 4.345547 4.349384 9.868783 8.724496 10.090321 2.515446 2.515145 0.000000 0.987849 5.949876 3.691522 3.782972 3.241952 4.435116 4.030448 4.692496 1.997166 5.739463 3.895260 2.513062 4.340787 4.726389 6.106246 6.904966 7.070656 4.938895 5.232917 5.555346 5.783676 5.360528 4.855377 2.931811 5.997136 4.616112 2.324964 4.302485 4.970127 6.568007 7.869618 8.121856 5.797632 6.310433 6.661991 0.000000 5.160437 2.774800 3.175223 4.466079 5.093753 5.878322 5.625043 6.835229 5.429480 6.163153 7.064944 6.437491 6.940243 5.687413 7.845563 7.250577 8.034931 2.154364 8.069733 7.019486 8.111076 1.103964 4.480054 3.363664 5.775715 7.964059 6.939552 7.221750 4.888822 8.653675 7.690904 8.958338 9.061016 7.341341 9.123716 5.861194 0.000000 5.503500 2.748375 3.202956 4.519016 5.583966 6.547071 5.270616 7.711029 6.012791 6.720829 7.993921 7.242949 6.681562 4.898689 8.794812 7.924929 8.896315 2.156092 7.586059 6.072481 7.332127 1.103487 4.514282 3.433344 6.104682 8.986375 7.755865 7.215544 3.904536 9.695719 8.272872 9.858533 8.652081 6.168863 8.250571 6.246873 1.776406 0.000000 4.120849 3.366928 2.570859 4.044778 4.780275 5.918019 4.862957 6.884910 4.820941 6.468756 6.875436 5.949359 6.185026 4.725986 8.108497 7.733599 8.484454 2.210249 7.164894 5.948629 7.070479 1.103705 4.439759 2.287127 6.100132 7.807510 6.291620 6.615669 3.920102 8.898282 8.302930 9.505482 8.177897 6.204019 8.027418 4.723652 1.796544 1.797765 0.000000 C19H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,21,19,20,17,16,15,13,14,10,11,12,18,8,7,6,9,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,21.1/rA:39OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s5;s4;s6;s1s5;s6;s8;s9s11;s7;s7;s8;s10;s15s16;s2s3;s13;s14;s19s20;s18;s4;s3;s10;s11;s12;s13;s14;s15;s16;s17;s19;s20;s21;s1;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3539829 0.2192876 0.1891557 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= 13861 NPrTT= 71389 LenC2= 12401 LenP2D= 39733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 3.15D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 248 248 248 248 248 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -937.852639321530 -937.811967730244 0.040671591286 -938.049061560660 -0.237093830415 -938.043682719854 0.005378840805 -938.188751996375 -0.145069276521 -938.215784592104 -0.027032595729 -938.217104876013 -0.001320283909 -938.217895464678 -0.000790588665 -938.217936090366 -0.000040625688 -938.217942977218 -0.000006886852 -938.217931998200 0.000010979018 -938.217937529475 -0.000005531275 -938.217936227308 0.000001302167 -938.217937821163 -0.000001593855 -938.217937857346 -0.000000036183 -938.217937857884 -0.000000000538 -938.217937858000 -0.000000000116 -938.217937858065 -0.000000000064 -938.217937858 18 9.334739111770e+02 -5.586642284973e+03 2.013993142113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215644 IEndB= 215644 NGot= 402653184 MDV= 402518951 LenX= 402518951 LenY= 402453994 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652536 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.66D+02 9.66D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.26D+02 1.46D+00. 117 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.31D-01 6.90D-02. 117 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.20D-04 1.00D-03. 89 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 5.02D-08 2.61D-05. 11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 5.73D-12 2.17D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.41D-15 3.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.460 -11.193 183.289 -16.702 -4.341 207.064 499.836 -40.449 308.114 -51.733 -23.735 467.575 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5899.600S Tue Dec 5 15:29:10 2017 -18.81016 -18.71946 -14.01447 -9.99191 -9.97802 -9.94537 -9.92661 -9.92294 -9.92233 -9.92168 -9.91986 -9.91144 -9.91015 -9.90880 -9.90831 -9.90600 -9.90057 -9.90052 -9.89973 -9.89719 -9.89660 -9.89611 -0.98523 -0.93294 -0.83947 -0.80102 -0.76976 -0.75217 -0.72420 -0.68983 -0.67720 -0.66788 -0.66391 -0.65942 -0.61302 -0.57875 -0.57084 -0.54560 -0.53614 -0.52774 -0.52065 -0.50630 -0.47083 -0.46441 -0.45867 -0.43398 -0.42591 -0.41363 -0.40716 -0.39940 -0.39344 -0.39149 -0.38241 -0.38119 -0.37465 -0.37205 -0.36482 -0.35928 -0.35139 -0.34523 -0.33688 -0.32810 -0.32259 -0.31225 -0.31146 -0.30919 -0.29605 -0.29560 -0.28746 -0.27983 -0.25493 -0.22096 -0.21956 -0.21878 -0.20631 -0.19177 -0.19124 -0.07604 -0.04482 -0.03139 -0.03068 -0.01819 -0.00762 0.01680 0.04384 0.07479 0.08697 0.09231 0.10002 0.10581 0.11524 0.11994 0.12399 0.12667 0.13241 0.13703 0.14232 0.14315 0.14570 0.15287 0.15662 0.16312 0.16573 0.17453 0.18504 0.18695 0.19949 0.20556 0.20953 0.21510 0.21998 0.22778 0.23763 0.24450 0.24536 0.25193 0.25352 0.25684 0.26227 0.27054 0.27787 0.28168 0.28565 0.29492 0.30377 0.31179 0.31773 0.32318 0.32541 0.33631 0.33991 0.34680 0.34968 0.35353 0.35816 0.36224 0.36628 0.36944 0.37394 0.37570 0.37988 0.38839 0.39297 0.39882 0.40125 0.40775 0.41055 0.41621 0.41731 0.42155 0.42889 0.43460 0.44176 0.44686 0.45427 0.46235 0.46927 0.48765 0.49093 0.50059 0.50359 0.50888 0.52654 0.53732 0.55119 0.55321 0.57389 0.57716 0.58881 0.59292 0.59879 0.61155 0.62657 0.63393 0.63813 0.64406 0.65508 0.66123 0.67941 0.68931 0.69224 0.71599 0.73373 0.74084 0.75435 0.76530 0.77608 0.80817 0.82697 0.83039 0.84159 0.84783 0.86849 0.88447 0.91460 0.92129 0.92696 0.94813 0.95739 0.96161 0.97314 0.97762 0.99158 1.00049 1.00516 1.02192 1.03574 1.06319 1.07937 1.08380 1.09831 1.11737 1.12840 1.14859 1.16726 1.17890 1.19917 1.21345 1.22135 1.23355 1.26903 1.27765 1.32010 1.32829 1.36827 1.40723 1.41179 1.48817 1.51344 1.58426 1.70843 1.74966 22.27219 22.37353 22.42185 22.47433 22.56398 22.56699 22.56894 22.58166 22.61055 22.61656 22.65243 22.67644 22.69400 22.69569 22.72562 22.74451 22.76784 22.78805 22.80156 31.51052 41.51379 41.56221 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.480086 -0.280472 -0.410269 -0.319551 0.242599 0.186687 0.454941 0.428218 0.179984 -0.382372 -0.464713 -0.426423 -0.391233 -0.395842 -0.440314 -0.262572 -0.249620 0.244426 -0.236575 -0.231256 -0.250270 -0.782083 0.269000 0.349282 0.242033 0.241188 0.218584 0.245472 0.245140 0.240639 0.230682 0.230538 0.222801 0.222907 0.226353 0.366036 0.252023 0.250492 0.213625 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.114050 -0.280472 -0.060987 -0.050551 0.242599 0.186687 0.454941 0.428218 0.179984 -0.140340 -0.223525 -0.207839 -0.145761 -0.150702 -0.199675 -0.031891 -0.019083 0.244426 -0.013774 -0.008349 -0.023917 -0.065943 0.00000 3.91403772e-01 -5.79607922e-01 2.00958925e+00 2.66459985e+02 -1.11926891e+01 1.83288695e+02 -1.67016037e+01 -4.34055566e+00 2.07064162e+02 -9.0111 -7.5436 -0.0006 -0.0003 0.0007 2.3256 14.6971 29.2589 36.7918 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4077 29.2446 36.6736 52.0805 61.5208 75.6602 87.0388 118.9288 135.2934 177.9045 222.5717 227.1873 229.2751 281.9320 299.4995 316.5346 346.0639 361.3778 404.0931 417.0295 424.0809 433.0409 482.6278 485.0983 521.9277 528.7857 556.4844 574.0478 607.3676 616.9394 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