Gaussian 09 GINC-KIMIK2019 CBGUSER 000214675 EM64L-G09RevD.01 25-Nov-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 224.17329999999987 0 1 AuxInfo=1/0/N:11,18,6,17,5,12,13,15,16,4,7,9,10,14,8,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:38ONN2CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s3s7;s2s3;s8;s6;s10;s10;s1;s12s14;s13s14;s1;s17;s4;s4;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-495.inp" -scrdir="/scratch/" chk=000214675.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 000214675 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 14 17 4 7 9 8 9 5 19 20 6 21 22 11 23 24 8 25 10 26 12 13 27 28 29 15 30 16 31 15 16 32 33 18 34 35 36 37 38 1.3739 1.4636 1.4728 1.4014 1.4061 1.4037 1.3518 1.5378 1.1145 1.1144 1.5335 1.1086 1.1084 1.5263 1.1082 1.1082 1.4052 1.07 1.459 1.0779 1.4019 1.4147 1.0964 1.0965 1.0965 1.3993 1.0894 1.3865 1.0944 1.3995 1.4125 1.0831 1.0874 1.5162 1.1033 1.1033 1.0952 1.0993 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 4 4 7 8 2 2 2 5 5 19 4 4 4 6 6 21 5 5 5 11 11 23 2 2 8 3 3 7 2 2 3 8 8 12 6 6 6 27 27 28 10 10 15 10 10 16 1 1 15 12 12 14 13 13 14 1 1 1 18 18 34 17 17 17 36 36 37 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 9 9 9 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 8 25 25 7 10 10 3 26 26 12 13 13 27 28 29 28 29 29 15 30 30 16 31 31 15 16 16 14 32 32 14 33 33 18 34 35 34 35 35 36 37 38 37 38 38 118.2282 125.7633 126.8566 107.283 106.7643 110.9726 109.2302 109.0348 110.4719 110.514 106.5006 110.9988 110.0258 110.1134 110.1926 110.1724 105.1847 111.3938 110.0711 110.0743 109.6073 109.5994 105.9481 106.2267 123.4617 130.3064 109.4153 122.1806 128.4033 110.3031 123.891 125.8028 120.7167 119.9931 119.2901 111.1765 111.7561 111.7618 107.302 107.3166 107.2775 121.0377 120.0995 118.8624 120.6849 119.1762 120.1387 125.5507 112.8015 121.6479 118.4931 119.6763 121.8305 118.8451 121.7699 119.385 103.1168 108.4077 108.4159 112.8417 112.8362 110.7725 111.4826 111.1776 111.186 108.1997 108.2065 106.3846 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 14 14 14 7 7 7 9 9 9 4 4 9 9 4 4 7 7 9 9 8 8 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 25 25 3 3 7 7 8 8 13 13 8 8 12 12 10 10 30 30 10 10 31 31 1 1 16 16 1 1 15 15 1 1 1 34 34 34 35 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 14 14 17 17 17 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 15 16 18 34 35 5 19 20 5 19 20 8 25 8 25 3 26 3 26 7 10 2 26 6 21 22 6 21 22 6 21 22 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 3 10 3 10 12 13 12 13 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 36 37 38 36 37 38 36 37 38 0.1995 -179.7882 179.8861 -60.2706 60.0455 -87.5046 34.5284 150.5403 88.4518 -149.5152 -33.5033 177.3735 -3.3755 0.761 -179.988 -177.4819 3.1226 -0.9174 179.6871 -0.1873 -179.8874 0.6789 -179.9398 -179.9331 57.8296 -57.6614 58.7606 -63.4766 -178.9677 -58.8451 178.9176 63.4266 179.9765 -58.2305 58.1913 -57.8833 63.9097 -179.6684 57.7392 179.5321 -64.046 -179.9447 -60.0762 60.1642 57.9937 177.8623 -61.8974 -57.8845 61.984 -177.7756 -0.3673 179.3089 -179.5479 0.1283 -167.643 12.2483 12.7179 -167.3909 -179.7223 0.5136 0.3857 -179.3783 179.7413 -0.4208 -0.3659 179.472 -0.1588 179.9742 179.6081 -0.2589 0.1208 -179.9696 -179.7155 0.194 179.9196 -0.2164 -0.0937 179.7702 -179.8999 0.1883 0.1119 -179.7999 179.9937 -59.1804 59.1533 63.2515 -175.9225 -57.5889 -63.2571 57.5688 175.9025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 8862 LenP2D= 28173. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.82D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00018226 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.65645 2.78610 2.78563 2.64675 2.63271 2.67305 2.54005 2.92170 2.09127 2.09001 2.92036 2.09344 2.09288 2.91719 2.09637 2.09633 2.65541 2.05358 2.78106 2.05589 2.67986 2.69190 2.08831 2.08997 2.09030 2.66753 2.07239 2.65229 2.06790 2.67987 2.67986 2.06763 2.06833 2.88495 2.09766 2.09776 2.08884 2.08506 2.08506 2.05473 2.20822 2.21121 1.86236 1.84579 1.97721 1.89885 1.87706 1.92068 1.91675 1.86977 1.95398 1.90967 1.90410 1.91459 1.91829 1.86084 1.96387 1.91025 1.90887 1.91140 1.91015 1.85619 1.85864 2.12111 2.30337 1.90563 2.11768 2.25986 1.95234 2.13781 2.19302 2.13469 2.08824 2.06025 1.94305 1.93761 1.93866 1.88187 1.88146 1.87850 2.12076 2.09343 2.06900 2.11357 2.06116 2.10846 2.17590 2.01716 2.09012 2.08531 2.08273 2.11515 2.09636 2.11740 2.06943 1.86419 1.91160 1.91151 1.94152 1.94158 1.89322 1.92273 1.93024 1.93054 1.89461 1.89462 1.89014 0.00109 -3.14074 3.14012 -1.03859 1.03564 -1.31480 0.82725 2.84691 1.76245 -2.37868 -0.35902 3.09296 -0.05961 0.00522 3.13583 -3.09287 0.05469 -0.00524 -3.14087 0.00046 -3.13721 0.00296 3.13837 -3.12645 1.03039 -0.99927 1.02682 -1.09952 -3.12918 -1.02739 3.12945 1.09979 3.14036 -1.01350 1.01360 -1.01931 1.11002 3.13712 1.02133 -3.13253 -1.10542 -3.13946 -1.04273 1.04682 1.01505 3.11178 -1.08186 -1.01343 1.08330 -3.11034 -0.00359 3.13366 -3.13259 0.00466 3.13918 -0.00135 0.00238 -3.13814 -3.14022 0.00129 0.00032 -3.14136 3.14081 -0.00001 0.00024 -3.14058 -0.00040 3.14122 3.14128 -0.00028 -0.00073 -3.14144 3.14007 -0.00063 3.14125 -0.00037 -0.00009 3.14147 -3.14072 0.00001 0.00065 3.14138 -3.13969 -1.04520 1.04879 1.05826 -3.13043 -1.03645 -1.05454 1.03995 3.13393 0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00007 -0.00002 0.00005 0.00000 -0.00006 0.00004 -0.00003 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00011 -0.00005 0.00005 0.00001 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00004 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00008 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00006 0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 2.65633 2.78608 2.78563 2.64673 2.63270 2.67300 2.54007 2.92169 2.09127 2.09001 2.92034 2.09343 2.09289 2.91719 2.09638 2.09632 2.65543 2.05358 2.78107 2.05589 2.67986 2.69190 2.08831 2.08998 2.09030 2.66754 2.07239 2.65229 2.06790 2.67985 2.67987 2.06765 2.06833 2.88495 2.09766 2.09776 2.08884 2.08507 2.08507 2.05464 2.20820 2.21124 1.86235 1.84579 1.97715 1.89887 1.87708 1.92068 1.91676 1.86977 1.95401 1.90964 1.90410 1.91459 1.91828 1.86084 1.96385 1.91026 1.90887 1.91140 1.91016 1.85619 1.85865 2.12111 2.30337 1.90563 2.11769 2.25986 1.95234 2.13780 2.19302 2.13469 2.08824 2.06026 1.94305 1.93762 1.93864 1.88187 1.88147 1.87851 2.12076 2.09344 2.06899 2.11357 2.06116 2.10846 2.17586 2.01720 2.09013 2.08531 2.08274 2.11514 2.09635 2.11740 2.06943 1.86418 1.91159 1.91150 1.94154 1.94159 1.89321 1.92272 1.93024 1.93054 1.89461 1.89462 1.89014 0.00109 -3.14073 3.14011 -1.03859 1.03563 -1.31480 0.82724 2.84691 1.76246 -2.37869 -0.35902 3.09295 -0.05960 0.00521 3.13584 -3.09286 0.05469 -0.00524 -3.14087 0.00044 -3.13723 0.00297 3.13838 -3.12645 1.03039 -0.99927 1.02683 -1.09952 -3.12917 -1.02739 3.12944 1.09979 3.14037 -1.01350 1.01361 -1.01931 1.11002 3.13712 1.02134 -3.13253 -1.10542 -3.13946 -1.04273 1.04682 1.01505 3.11178 -1.08186 -1.01343 1.08330 -3.11034 -0.00357 3.13369 -3.13260 0.00465 3.13917 -0.00136 0.00238 -3.13816 -3.14023 0.00128 0.00032 -3.14136 3.14083 0.00000 0.00025 -3.14058 -0.00039 3.14123 3.14128 -0.00029 -0.00073 -3.14144 3.14008 -0.00063 3.14126 -0.00036 -0.00009 3.14147 -3.14073 0.00001 0.00064 3.14138 -3.13969 -1.04520 1.04879 1.05826 -3.13043 -1.03644 -1.05455 1.03994 3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.000747 0.000182 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.303991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 18 14 17 4 7 9 8 9 5 19 20 6 21 22 11 23 24 8 25 10 26 12 13 27 28 29 15 30 16 31 15 16 32 33 18 34 35 36 37 38 1.4057 1.4743 1.4741 1.4006 1.3932 1.4145 1.3441 1.5461 1.1067 1.106 1.5454 1.1078 1.1075 1.5437 1.1094 1.1093 1.4052 1.0867 1.4717 1.0879 1.4181 1.4245 1.1051 1.106 1.1061 1.4116 1.0967 1.4035 1.0943 1.4181 1.4181 1.0941 1.0945 1.5266 1.11 1.1101 1.1054 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 14 4 4 7 8 2 2 2 5 5 19 4 4 4 6 6 21 5 5 5 11 11 23 2 2 8 3 3 7 2 2 3 8 8 12 6 6 6 27 27 28 10 10 15 10 10 16 1 1 15 12 12 14 13 13 14 1 1 1 18 18 34 17 17 17 36 36 37 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 9 9 9 5 19 20 19 20 20 6 21 22 21 22 22 11 23 24 23 24 24 8 25 25 7 10 10 3 26 26 12 13 13 27 28 29 28 29 29 15 30 30 16 31 31 15 16 16 14 32 32 14 33 33 18 34 35 34 35 35 36 37 38 37 38 38 117.7273 126.5217 126.6931 106.7054 105.7558 113.2857 108.7961 107.5478 110.0468 109.8215 107.1299 111.955 109.4159 109.0967 109.6977 109.9101 106.6181 112.5212 109.4493 109.3699 109.5151 109.4437 106.352 106.4921 121.5304 131.9736 109.1848 121.3341 129.4806 111.8609 122.4873 125.6508 122.3087 119.6476 118.0437 111.3286 111.0171 111.0768 107.8232 107.7996 107.6302 121.5108 119.9445 118.5447 121.0985 118.0957 120.8058 124.6699 115.575 119.7551 119.4793 119.3317 121.189 120.1126 121.3178 118.5696 106.81 109.5265 109.5212 111.2412 111.2443 108.4733 110.1645 110.5944 110.612 108.553 108.5536 108.297 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 17 17 14 14 14 7 7 7 9 9 9 4 4 9 9 4 4 7 7 9 9 8 8 2 2 2 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 2 2 25 25 3 3 7 7 8 8 13 13 8 8 12 12 10 10 30 30 10 10 31 31 1 1 16 16 1 1 15 15 1 1 1 34 34 34 35 35 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 14 14 17 17 17 4 4 4 4 4 4 7 7 7 7 9 9 9 9 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 15 16 18 34 35 5 19 20 5 19 20 8 25 8 25 3 26 3 26 7 10 2 26 6 21 22 6 21 22 6 21 22 11 23 24 11 23 24 11 23 24 27 28 29 27 28 29 27 28 29 3 10 3 10 12 13 12 13 15 30 15 30 16 31 16 31 14 32 14 32 14 33 14 33 12 32 12 32 13 33 13 33 36 37 38 36 37 38 36 37 0.0622 -179.9514 179.9157 -59.507 59.3375 -75.3326 47.3977 163.1156 100.9812 -136.2885 -20.5706 177.2137 -3.4156 0.2991 179.6698 -177.2082 3.1335 -0.3004 -179.9587 0.0265 -179.7488 0.1698 179.8151 -179.1325 59.0369 -57.2539 58.8325 -62.9981 -179.2889 -58.8652 179.3042 63.0135 179.9292 -58.0694 58.0751 -58.4019 63.5995 179.7439 58.518 -179.4805 -63.3361 -179.8777 -59.744 59.9781 58.1581 178.2918 -61.986 -58.0654 62.0683 -178.2096 -0.2058 179.5455 -179.4843 0.2671 179.8615 -0.0773 0.1365 -179.8024 -179.9213 0.0737 0.0184 -179.9865 179.9554 -0.0006 0.014 -179.942 -0.0227 179.9788 179.9822 -0.0163 -0.0418 -179.991 179.913 -0.0362 179.9805 -0.021 -0.0054 179.9931 -179.9499 0.0007 0.0372 179.9878 -179.8912 -59.8854 60.091 60.6339 -179.3603 -59.3839 -60.4209 59.5849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.17329999999987 AuxInfo=1/0/N:11,18,6,17,5,12,13,15,16,4,7,9,10,14,8,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:38ONN2CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s3s7;s2s3;s8;s6;s10;s10;s1;s12s14;s13s14;s1;s17;s4;s4;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.818879 0.000000 6.442480 2.263533 0.000000 9.159263 1.472799 3.686602 0.000000 9.744731 2.481008 4.440018 1.537834 0.000000 11.178893 3.835961 5.901566 2.531190 1.533548 0.000000 6.609094 1.401408 2.292656 2.558444 3.360259 4.729306 0.000000 5.615962 2.244797 1.403687 3.676721 4.427395 5.893506 1.405202 0.000000 7.692705 1.406066 1.351841 2.574960 3.384939 4.753939 2.260927 2.211891 0.000000 4.157953 3.674405 2.506059 5.061875 5.739129 7.201673 2.578806 1.458965 3.606259 0.000000 11.937708 5.008435 6.881892 3.890841 2.527671 1.526331 5.788586 6.872289 5.815501 8.099804 0.000000 3.704635 4.396341 3.768733 5.601457 6.154901 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8.040801 4.757877 3.532106 2.201182 6.758684 7.948959 6.942738 9.180642 1.105084 9.456961 10.324421 11.745707 10.769677 11.535875 13.550404 15.040344 4.927281 4.922185 3.820238 3.823305 2.526300 2.524599 6.564177 6.937835 0.000000 12.092993 5.255835 6.977767 4.268544 2.833900 2.197914 6.015511 7.011051 5.962034 8.222349 1.105965 8.638821 9.236341 10.769792 9.929385 10.448712 12.671694 14.119006 4.808212 4.460804 3.164821 2.621352 3.107676 2.546124 6.017863 5.930703 1.786769 0.000000 11.631414 5.266349 7.188521 4.271559 2.836725 2.198802 5.697579 6.871976 6.294127 7.949251 1.106141 8.079952 9.136157 10.341879 9.323284 10.250487 12.021136 13.496877 4.468493 4.806646 2.619793 3.172053 2.547660 3.107658 5.379876 6.537893 1.786644 1.785426 0.000000 4.655618 4.229243 4.175129 5.247215 5.694583 7.013752 2.828683 2.767723 4.812116 2.183188 7.798235 1.096660 3.437676 3.430164 2.162110 3.913158 4.955464 6.480020 5.176306 6.184942 5.019838 6.048704 6.967981 7.743530 2.451069 5.900039 8.772158 8.104424 7.365338 0.000000 4.565587 4.641816 2.516226 6.110640 6.852912 8.363730 4.090006 2.686202 3.854316 2.166761 9.291175 3.421849 1.094284 3.442693 3.920289 2.177266 5.878809 6.965485 6.616533 6.474182 6.767190 6.622077 8.747864 8.638491 4.907851 4.515692 10.337312 9.172249 9.278521 4.334382 0.000000 2.793078 6.567870 5.947790 7.689391 8.105103 9.443487 5.189164 4.698432 6.894339 3.450733 10.126025 2.168628 3.920137 2.194379 1.094144 3.453235 2.597314 4.113605 7.631804 8.588074 7.382335 8.361322 9.404973 10.192853 4.922390 7.957276 11.113015 10.376562 9.601911 2.471632 5.014186 0.000000 2.566785 6.884785 4.964794 8.349510 9.003272 10.533665 6.009758 4.685238 6.306614 3.460862 11.363194 3.910922 2.182849 2.166467 3.435764 1.094512 4.037959 4.776265 8.719686 8.847349 8.709033 8.830818 10.838360 10.938654 6.541075 7.037320 12.434427 11.277146 11.182015 5.007384 2.532864 4.348409 0.000000 2.121291 8.599180 7.636993 9.805471 10.353339 11.712160 7.270742 6.568550 8.735136 5.173473 12.452188 4.192121 5.098404 2.751122 2.843604 4.073034 1.110034 2.188777 9.726168 10.624458 9.686857 10.581934 11.654862 12.410547 7.110642 9.745207 13.440037 12.688636 11.948980 4.703245 6.106980 2.351156 4.506552 0.000000 2.121264 8.600837 7.636519 9.797486 10.098027 11.483375 7.270423 6.567334 8.735766 5.171889 12.029593 4.190377 5.097045 2.749859 2.842005 4.071708 1.110087 2.188857 9.853188 10.672695 9.350571 10.205401 11.539987 12.244008 7.112039 9.746857 13.050162 12.164195 11.453708 4.701407 6.106023 2.349747 4.505629 1.801491 0.000000 3.383082 10.886411 9.769986 12.119184 12.534323 13.916441 9.565633 8.786012 10.939904 7.338622 14.519542 6.440492 7.024481 4.600943 5.031467 5.770253 2.171617 1.105367 12.112907 12.952588 11.812500 12.666307 13.920506 14.653427 9.423614 11.922344 15.529044 14.678717 13.945496 6.982919 7.943534 4.525093 5.841629 2.535661 2.534366 0.000000 2.660233 10.457098 9.075079 11.777676 12.157475 13.615401 9.225061 8.267508 10.320718 6.806209 14.191410 6.180509 6.225020 3.998513 4.820426 4.883588 2.175568 1.103368 11.932078 12.547297 11.505913 12.137461 13.758909 14.292638 9.260924 11.233944 15.247110 14.220673 13.683628 6.922214 7.016337 4.659318 4.726054 3.105229 2.534507 1.793149 0.000000 2.662198 10.456904 9.077202 11.785236 12.369664 13.808216 9.226284 8.269821 10.321749 6.808797 14.549376 6.182492 6.228113 4.000966 4.822071 4.886906 2.175789 1.103367 11.828901 12.507733 11.779498 12.454496 13.855206 14.435403 9.260459 11.234225 15.580237 14.669343 14.098220 6.923841 7.019420 4.660010 4.729691 2.533423 3.105471 1.793155 1.788642 0.000000 1.1863528 0.1196558 0.1116378 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= 208 209 209 209 209 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 11026 NPrTT= 55716 LenC2= 8818 LenP2D= 27976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.950090348793 -767.025123317785 -0.075032968992 -767.196364983829 -0.171241666044 -766.391501750066 0.804863233763 -767.185146290839 -0.793644540773 -767.282379941272 -0.097233650433 -767.282659129779 -0.000279188507 -767.282754066418 -0.000094936639 -767.282773432514 -0.000019366096 -767.282609507930 0.000163924584 -767.282609692181 -0.000000184251 -767.282609681024 0.000000011157 -767.282609765114 -0.000000084090 -767.282609770060 -0.000000004946 -767.282609770237 -0.000000000177 -767.282609770282 -0.000000000045 -767.282609770262 0.000000000020 -767.282609770 17 7.639146111475e+02 -4.172933039032e+03 1.447824025387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.27983806e+00 -1.51904642e+00 5.36654758e-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 35 36 37 38 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014011647 -0.000396577 -0.001177926 0.000564557 0.005651238 0.002119828 -0.005504757 0.008064813 -0.002695752 0.001022025 0.001674491 0.001568371 -0.000799725 -0.000407149 0.000384234 -0.001165624 -0.000010406 0.001467841 -0.000468990 0.015587195 -0.007137517 -0.008847053 -0.000348065 0.001241173 0.014796801 -0.017066559 0.007210456 -0.008231087 0.003810638 -0.000641112 -0.005759693 -0.003029252 -0.001368371 -0.001201309 -0.004792109 0.001884518 -0.005923298 0.010256675 -0.002147269 0.001425388 0.012420724 -0.002339067 -0.001130649 -0.003719410 0.001217760 -0.001904083 -0.002276477 0.000336995 0.002679207 0.009589510 -0.002025102 0.007467674 -0.002880964 -0.000058279 0.000947668 0.002931766 -0.004586336 0.003460764 -0.003094122 -0.002451598 0.000044346 -0.000242877 0.002289907 -0.000713003 0.001585511 0.001748212 0.000962549 -0.000433232 0.000526850 0.000277996 0.001163429 -0.000060623 -0.003039749 -0.010471239 0.005958019 -0.005280125 0.003927503 -0.000745620 -0.005731174 -0.002256987 0.000916247 0.000026992 0.004449188 -0.004410556 0.004182979 -0.004676647 -0.000966989 -0.002935750 -0.003343467 0.000334826 -0.002269453 -0.000947375 0.000322369 0.003123513 -0.006658411 0.000921389 0.003732842 0.001976757 -0.000610536 0.000808755 -0.005109177 0.002269207 0.000656906 -0.005604888 -0.000304827 0.003526086 -0.005856270 0.000868566 -0.001696959 -0.000457999 -0.003625998 -0.001116210 0.000990225 0.003766710 0.017066559 0.004748684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -767.289320633695 -767.289320846311 -0.000000212617 -767.289258553178 0.000062293133 -767.289258657945 -0.000000104767 -767.289258683066 -0.000000025121 -767.289258777230 -0.000000094165 -767.289258780374 -0.000000003144 -767.289258780419 -0.000000000045 -767.289258780455 -0.000000000036 -767.289258780465 -0.000000000010 -767.289258780 10 7.634226021382e+02 -4.151619035660e+03 1.437423780138e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063491. IVT= 166466 IEndB= 166466 NGot= 939524096 MDV= 643857426 LenX= 643857426 LenY= 643808585 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265063 -0.099325 -0.121545 -0.378888 -0.345329 -0.334725 -0.322326 0.060547 -0.259291 0.382630 -0.689372 -0.381965 -0.375506 0.330679 -0.366281 -0.378367 -0.241254 -0.686616 0.222226 0.212804 0.210858 0.213232 0.196008 0.196951 0.261030 0.259975 0.220001 0.215100 0.213251 0.210335 0.278122 0.238491 0.245549 0.205099 0.204911 0.204281 0.231871 0.231899 0.00000 -1.41657805e+00 -1.57152807e+00 4.25948342e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6006 -3.9944 1.0827 5.4856 -76.8606 -104.7495 -111.5781 -8.5882 -1.6497 -2.8360 20.8688 -7.0201 -13.8487 -8.5882 -1.6497 -2.8360 -16.1493 13.3206 -39.2275 23.2349 -35.0246 6.5224 4.4829 5.0916 -10.4054 -3.8837 -10398.1924 -1119.6264 -333.1179 -325.5604 -72.4934 -22.5583 -59.1171 -82.8243 -50.5404 -1922.2045 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-0.000022644 -0.000006766 -0.000004740 0.000012494 0.000009335 -0.000003620 -0.000018867 -0.000007468 0.000020349 0.000008472 -0.000008148 0.000022337 0.000000472 0.000012527 0.000002215 -0.000004918 -0.000021673 -0.000008236 -0.000022834 0.000009555 -0.000018729 0.000013339 0.000016476 0.000004660 0.000021164 0.000001793 0.000003276 0.000000865 0.000007873 0.000004962 0.000028665 -0.000008087 -0.000013679 -0.000032203 0.000010388 0.000004020 0.000026690 -0.000008173 0.000012418 0.000023303 -0.000009576 0.000044101 0.000014387 -0.000012882 0.000003318 0.000015576 0.000014108 -0.000001978 0.000008933 -0.000021555 224.17329999999987 AuxInfo=1/0/N:11,18,6,17,5,12,13,15,16,4,7,9,10,14,8,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:38ONN2CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s3s7;s2s3;s8;s6;s10;s10;s1;s12s14;s13s14;s1;s17;s4;s4;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000214675 EM64L-G09RevD.01 25-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H20N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.17329999999987 0 1 AuxInfo=1/0/N:11,18,6,17,5,12,13,15,16,4,7,9,10,14,8,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:38ONN2CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s3s7;s2s3;s8;s6;s10;s10;s1;s12s14;s13s14;s1;s17;s4;s4;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13205.inp" -scrdir="/scratch/" chk=000214675-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 000214675 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000111 0.000042 0.088639 0.027935 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033106e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1183.4833930301 220 512 220 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 224.17329999999987 AuxInfo=1/0/N:11,18,6,17,5,12,13,15,16,4,7,9,10,14,8,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:38ONN2CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s3s7;s2s3;s8;s6;s10;s10;s1;s12s14;s13s14;s1;s17;s4;s4;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.938003 0.000000 6.531790 2.267638 0.000000 9.293882 1.474094 3.687358 0.000000 9.825405 2.522955 4.543426 1.546099 0.000000 11.299858 3.885175 5.992921 2.562281 1.545389 0.000000 6.739083 1.400601 2.298204 2.567500 3.315692 4.729281 0.000000 5.723690 2.248031 1.414517 3.684076 4.444309 5.930773 1.405182 0.000000 7.776104 1.393169 1.344138 2.562834 3.518872 4.860134 2.241516 2.200027 0.000000 4.253374 3.693798 2.516302 5.089313 5.748164 7.240659 2.601936 1.471675 3.603046 0.000000 12.029015 5.091037 7.045840 3.943231 2.568811 1.543711 5.781898 6.931628 6.006725 8.142521 0.000000 3.764357 4.461659 3.819043 5.683240 6.213401 7.630000 3.125152 2.531368 4.725744 1.418120 8.442107 0.000000 3.689034 4.706858 2.912061 6.168452 6.857514 8.377674 3.849387 2.503801 4.224775 1.424492 9.269400 2.437154 0.000000 1.405732 6.532361 5.184850 7.890863 8.446715 9.925096 5.340388 4.322199 6.400003 2.850779 10.695725 2.444161 2.445021 0.000000 2.501032 5.859085 4.985345 7.094819 7.588906 9.001851 4.535513 3.827191 6.022490 2.469051 9.750451 1.411598 2.826135 1.418126 0.000000 2.389206 6.040110 4.315485 7.483003 8.119678 9.639597 5.056382 3.799214 5.625919 2.462604 10.471581 2.816592 1.403533 1.418122 2.453227 0.000000 1.474340 8.733943 7.605747 9.994692 10.451339 11.862717 7.431902 6.616372 8.768390 5.167030 12.526854 4.312433 4.909088 2.465421 2.901703 3.740209 0.000000 2.409606 10.181640 8.913676 11.473927 11.934580 13.361683 8.907091 8.019131 10.128861 6.552023 14.007899 5.803259 6.096902 3.731656 4.399977 4.788715 1.526650 0.000000 9.446038 2.109230 4.318796 1.106652 2.188176 2.803388 2.804635 4.070524 3.336098 5.363961 4.242715 5.755112 6.550419 8.062063 7.146189 7.796859 10.032240 11.533104 0.000000 10.012793 2.092667 3.967460 1.105987 2.184788 2.799886 3.409662 4.307725 2.669042 5.766246 4.238091 6.519851 6.695701 8.608239 7.923718 8.061190 10.806010 12.258258 1.780137 0.000000 9.274296 2.775748 4.687994 2.180912 1.107801 2.183923 3.080231 4.272470 3.916844 5.398714 2.804124 5.644211 6.607248 7.930885 6.969262 7.766749 9.783368 11.275572 2.539128 3.096685 0.000000 9.844885 2.757091 4.360432 2.176559 1.107507 2.186437 3.633410 4.492609 3.361207 5.792251 2.808233 6.416025 6.745107 8.479381 7.758474 8.025925 10.569440 12.010378 3.096102 2.530576 1.776388 0.000000 11.434616 4.170654 6.406487 2.788905 2.181873 1.109352 4.867105 6.184630 5.312435 7.443842 2.181251 7.691457 8.670839 10.070624 9.050803 9.893934 11.903624 13.422139 2.572256 3.124241 2.539193 3.099986 0.000000 11.903878 4.160590 6.173349 2.787699 2.180829 1.109329 5.236653 6.340856 4.919775 7.736007 2.180311 8.276112 8.778537 10.509847 9.673224 10.100753 12.559222 14.046680 3.125750 2.567418 3.097592 2.539242 1.776010 0.000000 6.873627 2.175895 3.367406 2.858553 3.391996 4.656653 1.086705 2.279906 3.274801 3.085161 5.628317 3.113507 4.472037 5.521557 4.481587 5.511040 7.359664 8.874129 2.764642 3.864381 2.879056 3.941282 4.604263 5.334736 0.000000 8.698524 2.180065 2.166775 2.871084 3.778326 4.925710 3.281584 3.259204 1.087930 4.610940 6.076409 5.790541 5.063209 7.347432 7.059439 6.462977 9.753995 11.078021 3.741100 2.549150 4.420528 3.465924 5.481010 4.747664 4.266938 0.000000 13.081289 6.021745 8.040801 4.757877 3.532106 2.201182 6.758684 7.948959 6.942737 9.180642 1.105085 9.456962 10.324421 11.745708 10.769677 11.535876 13.550404 15.040344 4.927281 4.922186 3.820238 3.823306 2.526300 2.524599 6.564177 6.937835 0.000000 12.092993 5.255835 6.977767 4.268544 2.833900 2.197914 6.015511 7.011052 5.962034 8.222349 1.105965 8.638821 9.236342 10.769793 9.929386 10.448712 12.671694 14.119007 4.808212 4.460804 3.164821 2.621353 3.107676 2.546125 6.017863 5.930702 1.786770 0.000000 11.631414 5.266350 7.188521 4.271559 2.836725 2.198802 5.697579 6.871977 6.294127 7.949251 1.106141 8.079953 9.136158 10.341879 9.323285 10.250488 12.021136 13.496878 4.468494 4.806646 2.619793 3.172054 2.547661 3.107658 5.379877 6.537893 1.786644 1.785427 0.000000 4.655618 4.229243 4.175128 5.247215 5.694583 7.013751 2.828683 2.767723 4.812115 2.183188 7.798235 1.096660 3.437676 3.430164 2.162111 3.913158 4.955465 6.480021 5.176305 6.184941 5.019838 6.048703 6.967980 7.743529 2.451068 5.900039 8.772158 8.104424 7.365338 0.000000 4.565587 4.641816 2.516226 6.110641 6.852912 8.363730 4.090007 2.686202 3.854316 2.166761 9.291175 3.421849 1.094285 3.442694 3.920290 2.177267 5.878810 6.965486 6.616533 6.474182 6.767190 6.622076 8.747864 8.638491 4.907851 4.515692 10.337312 9.172249 9.278521 4.334382 0.000000 2.793078 6.567870 5.947791 7.689392 8.105103 9.443486 5.189164 4.698432 6.894339 3.450733 10.126025 2.168628 3.920137 2.194380 1.094144 3.453235 2.597314 4.113605 7.631803 8.588074 7.382335 8.361322 9.404973 10.192853 4.922390 7.957277 11.113015 10.376562 9.601911 2.471633 5.014187 0.000000 2.566785 6.884785 4.964795 8.349510 9.003272 10.533665 6.009758 4.685238 6.306615 3.460862 11.363194 3.910922 2.182849 2.166467 3.435765 1.094512 4.037959 4.776265 8.719686 8.847350 8.709033 8.830818 10.838360 10.938654 6.541075 7.037321 12.434428 11.277147 11.182016 5.007384 2.532865 4.348410 0.000000 2.121291 8.599180 7.636993 9.805471 10.353339 11.712159 7.270742 6.568550 8.735136 5.173473 12.452187 4.192120 5.098404 2.751122 2.843604 4.073033 1.110035 2.188778 9.726167 10.624458 9.686857 10.581933 11.654862 12.410546 7.110641 9.745207 13.440036 12.688636 11.948980 4.703245 6.106981 2.351156 4.506552 0.000000 2.121264 8.600837 7.636520 9.797486 10.098027 11.483374 7.270423 6.567334 8.735766 5.171889 12.029593 4.190376 5.097045 2.749859 2.842005 4.071708 1.110087 2.188857 9.853188 10.672695 9.350571 10.205401 11.539987 12.244008 7.112039 9.746858 13.050161 12.164195 11.453708 4.701407 6.106024 2.349747 4.505629 1.801491 0.000000 3.383082 10.886411 9.769986 12.119185 12.534323 13.916441 9.565633 8.786012 10.939905 7.338622 14.519543 6.440492 7.024481 4.600943 5.031466 5.770253 2.171617 1.105368 12.112907 12.952588 11.812500 12.666307 13.920506 14.653427 9.423614 11.922344 15.529044 14.678717 13.945496 6.982919 7.943535 4.525093 5.841628 2.535662 2.534366 0.000000 2.660234 10.457098 9.075080 11.777676 12.157475 13.615401 9.225062 8.267509 10.320718 6.806209 14.191410 6.180509 6.225020 3.998513 4.820425 4.883588 2.175568 1.103367 11.932078 12.547297 11.505913 12.137461 13.758909 14.292639 9.260924 11.233944 15.247111 14.220673 13.683629 6.922215 7.016337 4.659318 4.726053 3.105229 2.534508 1.793150 0.000000 2.662198 10.456904 9.077203 11.785237 12.369664 13.808215 9.226284 8.269821 10.321749 6.808797 14.549376 6.182492 6.228113 4.000966 4.822070 4.886906 2.175790 1.103368 11.828901 12.507733 11.779498 12.454495 13.855206 14.435403 9.260459 11.234225 15.580237 14.669343 14.098220 6.923842 7.019421 4.660011 4.729690 2.533424 3.105472 1.793156 1.788642 0.000000 C15H20N2O 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 0 224.17329999999987 AuxInfo=1/0/N:11,18,6,17,5,12,13,15,16,4,7,9,10,14,8,3,2,1/E:(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:38ONN2CCCC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s4;s5;s2;s3s7;s2s3;s8;s6;s10;s10;s1;s12s14;s13s14;s1;s17;s4;s4;s5;s5;s6;s6;s7;s9;s11;s11;s11;s12;s13;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1863527 0.1196558 0.1116378 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= 11026 NPrTT= 55716 LenC2= 8818 LenP2D= 27976. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.972398596595 -767.042721631967 -0.070323035371 -767.207872367033 -0.165150735066 -766.465052691279 0.742819675754 -767.199442473241 -0.734389781962 -767.288745500626 -0.089303027386 -767.289004155773 -0.000258655147 -767.289093801210 -0.000089645437 -767.289107650107 -0.000013848897 -767.289267333671 -0.000159683564 -767.289267535876 -0.000000202205 -767.289267536894 -0.000000001018 -767.289267604702 -0.000000067808 -767.289267609986 -0.000000005284 -767.289267610161 -0.000000000175 -767.289267610254 -0.000000000093 -767.289267610290 -0.000000000036 -767.289267610 17 7.634226116350e+02 -4.151619194262e+03 1.437423921987e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063859. IVT= 166834 IEndB= 166834 NGot= 939524096 MDV= 643857058 LenX= 643857058 LenY= 643808217 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300908308. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 5.61D+02 1.61D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 1.66D+02 2.44D+00. 114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 5.70D-01 7.13D-02. 114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 2.49D-04 1.34D-03. 67 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 2.94D-08 1.75D-05. 8 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.76D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 9.33D-16 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 533 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.057 14.277 164.265 -10.714 16.890 111.245 469.615 18.324 320.962 -34.187 59.095 187.725 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2205.700S 2017-11-25T02:52:31.000+01:00 -18.77918 -14.05637 -13.97714 -9.95311 -9.95082 -9.94981 -9.94459 -9.92342 -9.91843 -9.90885 -9.90733 -9.90011 -9.89736 -9.89636 -9.89227 -9.88863 -9.88860 -9.88699 -0.95465 -0.93214 -0.81283 -0.76426 -0.73088 -0.70432 -0.68409 -0.67273 -0.66406 -0.63991 -0.59576 -0.57450 -0.55082 -0.53579 -0.53564 -0.51166 -0.50563 -0.47949 -0.46702 -0.43857 -0.42277 -0.41454 -0.41305 -0.41029 -0.39307 -0.38649 -0.37592 -0.37140 -0.36992 -0.36267 -0.35056 -0.34362 -0.34084 -0.34031 -0.32556 -0.31879 -0.31457 -0.30888 -0.30501 -0.29819 -0.29542 -0.27316 -0.26816 -0.23297 -0.21430 -0.21185 -0.20787 -0.16484 -0.03697 -0.02442 -0.00765 0.05155 0.06386 0.06893 0.07248 0.08173 0.08721 0.09672 0.10103 0.10741 0.11469 0.12350 0.13463 0.13824 0.13868 0.14669 0.15222 0.15685 0.16275 0.16624 0.16762 0.16833 0.17003 0.17454 0.17782 0.18618 0.18858 0.19490 0.20430 0.21215 0.21608 0.21753 0.23023 0.23112 0.23720 0.24990 0.25299 0.26669 0.26911 0.27272 0.27417 0.28541 0.28989 0.29653 0.30257 0.30630 0.30910 0.31460 0.31715 0.32725 0.33036 0.33118 0.34581 0.35039 0.35780 0.36022 0.36739 0.37766 0.38783 0.39767 0.40280 0.41049 0.41352 0.41977 0.42573 0.43983 0.44473 0.44570 0.44970 0.45918 0.47302 0.47926 0.48360 0.49416 0.50728 0.52257 0.53454 0.53716 0.56047 0.59304 0.60407 0.61439 0.63273 0.64614 0.65648 0.68130 0.68931 0.70705 0.71205 0.75063 0.78540 0.82469 0.82638 0.83919 0.84714 0.85340 0.87346 0.88173 0.89869 0.92244 0.93364 0.94274 0.95042 0.97063 0.97665 0.99331 1.00697 1.01573 1.04578 1.06088 1.07105 1.07365 1.07741 1.08323 1.08868 1.09630 1.11729 1.12615 1.15563 1.15686 1.18342 1.18819 1.20900 1.21733 1.25106 1.28232 1.30564 1.32296 1.38442 1.42092 1.46468 1.49247 1.52841 1.80742 22.30841 22.46556 22.48402 22.50486 22.51766 22.56648 22.58908 22.60325 22.62727 22.63199 22.65069 22.65895 22.74063 22.74771 22.80348 31.46361 31.56974 41.57504 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 O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.265053 -0.099250 -0.121497 -0.379075 -0.345283 -0.334759 -0.322317 0.060576 -0.259307 0.382721 -0.689397 -0.381962 -0.375600 0.330651 -0.366286 -0.378368 -0.241257 -0.686625 0.222263 0.212849 0.210838 0.213247 0.196032 0.196966 0.261002 0.259941 0.220007 0.215113 0.213262 0.210308 0.278149 0.238502 0.245550 0.205105 0.204907 0.204281 0.231868 0.231898 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 O N N C C C C C C C C C C C C C C C -0.265053 -0.099250 -0.121497 0.056038 0.078802 0.058239 -0.061315 0.060576 0.000634 0.382721 -0.041014 -0.171654 -0.097451 0.330651 -0.127784 -0.132819 0.168755 -0.018578 0.00000 1.40536640e+00 -1.51530681e+00 -6.22221248e-01 3.06056594e+02 1.42771951e+01 1.64264657e+02 -1.07141398e+01 1.68896399e+01 1.11245347e+02 -5.3761 -0.0009 -0.0007 0.0004 0.9490 7.6939 22.2181 24.4200 43.3414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.7416 24.4031 43.3351 62.1858 73.4934 90.8160 99.4827 113.4515 115.4956 164.4563 182.2875 208.1131 236.3478 241.9269 251.6930 300.6571 321.8794 372.7029 385.9786 412.6586 423.2018 439.9451 481.4462 522.9706 617.4104 628.8225 635.4209 683.2379 723.2018 729.1391 737.8363 754.3188 776.8944 792.2756 793.5725 802.9427 831.2405 855.4988 902.1900 903.4615 914.7892 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