Gaussian 09 GINC-KIMIK2034 CBGUSER 000088572 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:11,22,21,19,20,17,18,15,16,13,14,8,12,10,9,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40OONN2C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s5;s6;s3;s2s8;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16811.inp" -scrdir="/scratch/" chk=000088572.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000088572 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 16 16 14 14 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 1 15.9949146 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 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 0 0 2 2 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 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 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 R42 1 1 2 2 3 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 7 12 40 7 8 11 6 7 6 9 10 12 23 24 13 14 15 16 25 26 27 28 29 17 30 18 31 19 32 20 33 21 34 21 35 22 36 22 37 38 39 1.3621 1.3612 1.422 0.9725 1.3528 1.4745 1.4747 1.3678 1.3138 1.369 1.4343 1.4362 1.5192 1.0967 1.0967 1.399 1.3989 1.3949 1.3949 1.0951 1.0956 1.0949 1.0944 1.0943 1.395 1.0824 1.3949 1.0877 1.3949 1.0875 1.395 1.0875 1.3948 1.0862 1.395 1.0861 1.3948 1.086 1.3949 1.086 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 12 7 7 8 6 1 1 6 4 4 5 1 1 3 3 3 3 12 12 23 5 5 13 6 6 15 3 3 3 25 25 26 2 2 2 8 8 28 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 40 8 11 11 7 6 9 9 5 10 10 3 4 4 12 23 24 23 24 24 13 14 14 15 16 16 25 26 27 26 27 27 8 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 21 35 35 22 36 36 22 37 37 18 38 38 20 39 39 103.5263 107.5049 122.6441 122.6118 114.7434 102.8736 107.7105 115.8458 136.4436 110.4605 123.8368 125.7027 115.6657 115.429 128.9052 110.0098 110.0005 110.3713 109.875 110.0935 106.431 120.3329 120.2594 119.4077 119.9999 119.9999 120.0002 109.8949 110.2551 112.488 108.8544 107.8941 107.3431 109.4507 107.8823 108.7155 111.5749 110.9512 108.1717 120.2995 122.5437 117.1234 120.3031 121.3085 118.3868 120.0019 120.9008 119.0973 119.9933 120.9376 119.069 119.9929 120.0369 119.9686 119.9937 120.0293 119.9769 120.0003 120.0032 119.9965 120.0046 119.9963 119.9991 120.0031 119.9952 120.0016 119.9997 120.0043 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 40 40 40 8 8 11 11 7 7 7 11 11 11 7 7 7 8 8 8 7 7 6 6 1 1 9 9 1 1 6 6 4 4 5 5 3 3 3 23 23 23 24 24 24 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 37 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 5 5 7 7 12 12 12 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 6 6 7 7 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 6 9 3 4 8 28 29 1 4 1 4 12 23 24 12 23 24 25 26 27 25 26 27 5 10 1 3 4 10 4 10 13 14 13 14 15 16 15 16 2 28 29 2 28 29 2 28 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 18 38 18 38 17 38 17 38 20 39 20 39 19 39 19 39 -0.0139 -179.9981 -179.985 0.0002 60.9821 -177.4362 -60.352 179.6841 -0.2987 -0.0119 -179.9947 81.4022 -39.7679 -156.9134 -98.8798 139.9502 22.8047 65.7262 -54.2655 -174.0444 -113.992 126.0163 6.2375 -0.0218 179.9918 0.0133 179.9961 0.0231 -179.9908 -179.9975 -0.0114 -150.0105 30.0331 30.0114 -149.945 -90.0078 89.9721 90.0079 -90.0122 58.4672 -60.8619 178.4406 179.7125 60.3833 -60.3141 -63.3825 177.2883 56.5909 -179.9507 2.2137 0.006 -177.8296 179.9556 0.4074 -0.0012 -179.5494 179.9933 -0.0058 0.0133 -179.9857 -179.9835 -0.1246 -0.0035 179.8553 -0.002 -179.5358 177.9481 -1.5857 -0.0076 -179.9181 179.5536 -0.3569 -0.0129 179.9905 179.9861 -0.0104 -0.0067 179.9857 -179.8681 0.1242 -0.0069 -179.9064 179.5272 -0.3722 0.0117 179.9112 179.9222 -0.1784 0.0027 -179.999 179.9993 -0.0024 0.0071 -179.9912 -179.9853 0.0164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 240 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12335 LenP2D= 39089. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 8.94D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00412 0.00514 0.00568 0.00877 0.01168 0.01390 0.01837 0.02022 0.02039 0.02109 0.02116 0.02132 0.02140 0.02147 0.02153 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02166 0.02178 0.02236 0.02292 0.02370 0.02486 0.02600 0.03920 0.04224 0.04991 0.05467 0.05931 0.07226 0.07533 0.09655 0.11707 0.12877 0.13885 0.15493 0.15639 0.15929 0.15997 0.15999 0.15999 0.16000 0.16005 0.16010 0.16043 0.16046 0.16096 0.16116 0.16653 0.21223 0.21869 0.21997 0.22007 0.22022 0.22071 0.23322 0.23368 0.23909 0.23996 0.24544 0.24903 0.25002 0.25558 0.26108 0.28943 0.30935 0.34021 0.34095 0.34157 0.34231 0.34266 0.34334 0.34412 0.34633 0.34979 0.35102 0.35130 0.35227 0.35246 0.35263 0.35271 0.35275 0.35280 0.35362 0.35642 0.37156 0.38939 0.41174 0.42014 0.42134 0.42343 0.42500 0.43071 0.44069 0.45813 0.46149 0.46376 0.46468 0.46524 0.46644 0.47287 0.48086 0.49753 0.50943 0.52562 0.53170 0.57084 0.60471 RFO step: Lambda=-1.70173312D-07. 1 2 3 0.00151422 0.00000140 0.00000000 0.00000099 0.00000055 0.00000055 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 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 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 2.73852 2.65948 2.78365 1.87236 2.58651 2.78608 2.78382 2.69246 2.52600 2.64238 2.76117 2.78892 2.91488 2.08830 2.09452 2.69426 2.69479 2.68761 2.68766 2.08073 2.08955 2.08780 2.08072 2.10032 2.66311 2.06801 2.66403 2.06832 2.66571 2.06910 2.66539 2.06810 2.67515 2.07091 2.67335 2.07095 2.67447 2.07097 2.67354 2.07109 2.07024 2.07072 1.82231 1.90224 2.04549 2.11786 2.09915 1.83672 1.85722 2.00419 2.41952 1.92204 2.06988 2.28989 2.06395 1.98594 2.23314 1.98812 1.88196 1.88374 1.89254 1.92341 1.89161 2.12162 2.09455 2.06641 2.13639 2.07509 2.07060 1.91380 1.94726 1.89949 1.91036 1.89622 1.89593 1.97103 1.83411 1.93786 1.91718 1.90681 1.89447 2.10445 2.09006 2.08843 2.10681 2.07885 2.09752 2.10425 2.09101 2.08760 2.10614 2.06751 2.10950 2.10471 2.08398 2.09440 2.10225 2.08663 2.09430 2.10123 2.08690 2.09499 2.09965 2.08943 2.09410 2.08154 2.10036 2.10125 2.08415 2.09881 2.10017 -0.03012 3.05294 -3.10169 0.02221 1.17964 -3.01395 -0.96902 -3.07175 0.09038 -0.14674 3.01538 1.49737 -0.60390 -2.64396 -1.43007 2.75184 0.71178 0.52183 -1.59755 2.59384 -2.84292 1.32088 -0.77092 -0.01564 3.07600 -0.00487 3.11695 0.02899 -3.05429 -3.03219 0.16771 -2.65889 0.44475 0.39770 -2.78184 -2.59480 0.49554 0.48443 -2.70841 1.13607 -0.90503 -2.98131 -3.05178 1.19030 -0.88598 -0.98391 -3.02502 1.18189 3.12568 0.00752 0.02145 -3.09672 -3.12087 0.02211 -0.01604 3.12694 3.11470 0.00035 0.02423 -3.09012 -3.11998 0.01295 -0.02769 3.10525 -0.01084 -3.13736 3.10735 -0.01917 -0.00008 -3.13850 3.14011 0.00170 -0.00456 -3.13367 3.10985 -0.01926 0.01144 -3.13468 -3.12128 0.01578 -0.00563 -3.13846 3.12080 -0.01203 0.01106 -3.13929 -3.13372 -0.00089 -0.01211 3.14090 3.11694 -0.01323 0.00869 3.13885 -3.12836 0.00180 -0.00010 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00010 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00006 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00000 -0.00002 -0.00004 0.00006 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00002 0.00002 0.00003 0.00002 -0.00004 0.00006 0.00000 -0.00001 0.00015 0.00009 -0.00012 -0.00006 0.00003 0.00002 0.00005 0.00000 -0.00004 0.00009 -0.00002 0.00001 0.00003 0.00000 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00006 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 0.00006 0.00000 0.00002 0.00000 0.00007 -0.00001 -0.00009 0.00000 0.00001 0.00001 -0.00003 -0.00003 0.00010 -0.00002 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00017 -0.00002 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0.00003 -0.00006 -0.00010 -0.00004 0.00001 -0.00011 -0.00006 -0.00014 -0.00016 0.00019 0.00017 -0.00007 -0.00006 -0.00007 -0.00005 -0.00007 -0.00003 -0.00003 0.00001 0.00006 0.00002 0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00003 0.00015 0.00009 0.00013 0.00008 -0.00028 0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00004 -0.00003 0.00017 0.00017 -0.00007 0.00005 0.00008 0.00001 0.00000 -0.00003 0.00015 0.00008 0.00003 0.00004 0.00000 -0.00006 0.00000 0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00008 -0.00005 0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00006 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00016 0.00005 -0.00008 -0.00034 0.00017 0.00002 -0.00002 0.00018 -0.00014 -0.00004 0.00002 0.00005 0.00004 -0.00014 0.00009 0.00010 0.00000 -0.00001 -0.00017 0.00002 0.00007 0.00009 -0.00002 -0.00008 0.00010 -0.00005 -0.00005 -0.00003 0.00023 -0.00017 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00002 0.00006 -0.00012 0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00007 0.00005 0.00002 -0.00007 0.00004 0.00001 -0.00011 0.00011 0.00007 -0.00011 0.00004 0.00005 -0.00006 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00005 -0.00008 0.00003 0.00005 0.00001 0.00002 -0.00003 -0.00061 -0.00031 0.00027 0.00012 0.00068 0.00076 0.00080 -0.00033 -0.00016 -0.00158 -0.00140 -0.00099 -0.00083 -0.00091 0.00030 0.00046 0.00039 0.00266 0.00256 0.00253 0.00135 0.00125 0.00122 -0.00081 -0.00024 0.00041 0.00024 0.00088 0.00022 0.00046 -0.00021 -0.00060 -0.00079 -0.00016 -0.00035 -0.00019 -0.00031 0.00052 0.00040 -0.00040 -0.00045 -0.00045 -0.00047 -0.00052 -0.00051 -0.00047 -0.00052 -0.00052 -0.00009 -0.00025 0.00009 -0.00007 0.00013 0.00002 -0.00005 -0.00016 -0.00015 0.00008 -0.00003 0.00020 0.00016 0.00021 0.00004 0.00010 -0.00010 0.00002 0.00005 0.00017 0.00002 -0.00006 0.00013 0.00005 -0.00002 0.00013 -0.00025 -0.00010 0.00000 0.00002 -0.00006 -0.00004 0.00007 0.00003 -0.00005 -0.00009 -0.00003 0.00001 0.00005 0.00009 0.00005 -0.00009 -0.00010 -0.00024 -0.00004 0.00010 -0.00007 0.00008 -0.00042 0.00002 -0.00004 0.00007 0.00004 -0.00005 0.00010 -0.00004 0.00016 0.00032 0.00003 -0.00007 0.00002 0.00003 0.00002 0.00002 0.00015 0.00004 0.00012 0.00002 0.00001 -0.00003 0.00001 0.00007 0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00005 0.00002 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00001 0.00005 0.00001 -0.00001 0.00000 0.00023 0.00004 -0.00016 -0.00034 0.00019 0.00003 -0.00006 0.00016 -0.00004 -0.00006 0.00005 0.00003 0.00007 -0.00017 0.00010 0.00027 -0.00003 -0.00005 -0.00031 0.00005 0.00007 0.00022 -0.00015 -0.00007 0.00002 0.00000 -0.00002 -0.00002 0.00008 -0.00021 0.00013 -0.00005 0.00007 0.00021 -0.00007 0.00007 0.00002 -0.00024 0.00001 0.00000 0.00005 -0.00005 0.00000 -0.00002 0.00002 0.00000 -0.00011 0.00011 0.00000 -0.00013 0.00014 0.00010 -0.00014 0.00004 0.00007 -0.00009 0.00002 0.00001 -0.00004 0.00003 0.00002 0.00000 -0.00001 -0.00010 0.00006 0.00004 0.00000 0.00000 0.00000 -0.00077 0.00003 0.00052 0.00037 0.00076 0.00086 0.00088 -0.00048 -0.00030 -0.00208 -0.00190 -0.00107 -0.00083 -0.00087 0.00058 0.00082 0.00078 0.00297 0.00277 0.00277 0.00127 0.00108 0.00108 -0.00070 -0.00043 0.00019 0.00002 0.00093 0.00061 -0.00018 -0.00050 0.00000 0.00002 0.00117 0.00119 -0.00087 -0.00087 -0.00053 -0.00053 -0.00059 -0.00065 -0.00054 -0.00067 -0.00074 -0.00062 -0.00075 -0.00081 -0.00070 0.00006 0.00004 0.00004 0.00002 -0.00004 -0.00008 -0.00001 -0.00005 0.00018 0.00009 0.00019 0.00009 -0.00007 -0.00001 -0.00007 -0.00002 -0.00004 0.00004 -0.00001 0.00007 -0.00002 -0.00005 0.00002 -0.00001 -0.00016 -0.00003 -0.00006 0.00006 -0.00007 -0.00004 -0.00013 -0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00003 0.00003 0.00006 0.00005 0.00001 -0.00008 -0.00012 -0.00021 0.00010 0.00019 0.00007 0.00015 2.73810 2.65951 2.78361 1.87243 2.58654 2.78602 2.78392 2.69243 2.52616 2.64270 2.76119 2.78885 2.91490 2.08833 2.09454 2.69429 2.69494 2.68765 2.68778 2.08076 2.08956 2.08776 2.08073 2.10039 2.66312 2.06804 2.66402 2.06829 2.66573 2.06908 2.66534 2.06812 2.67515 2.07094 2.67337 2.07097 2.67446 2.07099 2.67359 2.07110 2.07023 2.07072 1.82254 1.90228 2.04533 2.11752 2.09934 1.83675 1.85716 2.00435 2.41948 1.92198 2.06993 2.28992 2.06402 1.98577 2.23323 1.98838 1.88194 1.88369 1.89223 1.92346 1.89168 2.12184 2.09440 2.06634 2.13641 2.07509 2.07058 1.91378 1.94734 1.89927 1.91049 1.89617 1.89600 1.97124 1.83404 1.93793 1.91721 1.90657 1.89449 2.10445 2.09011 2.08838 2.10681 2.07883 2.09754 2.10425 2.09090 2.08771 2.10613 2.06738 2.10964 2.10480 2.08384 2.09444 2.10232 2.08654 2.09432 2.10124 2.08685 2.09502 2.09966 2.08943 2.09408 2.08144 2.10042 2.10129 2.08415 2.09881 2.10016 -0.03089 3.05297 -3.10116 0.02258 1.18040 -3.01308 -0.96814 -3.07223 0.09008 -0.14882 3.01349 1.49630 -0.60473 -2.64482 -1.42949 2.75266 0.71257 0.52480 -1.59478 2.59661 -2.84165 1.32195 -0.76984 -0.01634 3.07556 -0.00468 3.11697 0.02992 -3.05368 -3.03237 0.16721 -2.65889 0.44478 0.39886 -2.78065 -2.59567 0.49467 0.48390 -2.70894 1.13548 -0.90569 -2.98185 -3.05245 1.18956 -0.88660 -0.98467 -3.02583 1.18119 3.12575 0.00756 0.02149 -3.09670 -3.12091 0.02202 -0.01605 3.12689 3.11489 0.00044 0.02442 -3.09003 -3.12005 0.01294 -0.02776 3.10523 -0.01087 -3.13731 3.10734 -0.01910 -0.00011 -3.13855 3.14013 0.00169 -0.00472 -3.13369 3.10979 -0.01919 0.01137 -3.13472 -3.12141 0.01569 -0.00563 -3.13846 3.12072 -0.01211 0.01109 -3.13926 -3.13367 -0.00084 -0.01210 3.14083 3.11682 -0.01344 0.00879 3.13904 -3.12829 0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000019 0.006884 0.001514 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.447735e-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 R42 1 1 2 2 3 3 3 4 4 5 5 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 5 7 12 40 7 8 11 6 7 6 9 10 12 23 24 13 14 15 16 25 26 27 28 29 17 30 18 31 19 32 20 33 21 34 21 35 22 36 22 37 38 39 1.4492 1.4073 1.473 0.9908 1.3687 1.4743 1.4731 1.4248 1.3367 1.3983 1.4611 1.4758 1.5425 1.1051 1.1084 1.4257 1.426 1.4222 1.4222 1.1011 1.1057 1.1048 1.1011 1.1114 1.4093 1.0943 1.4097 1.0945 1.4106 1.0949 1.4105 1.0944 1.4156 1.0959 1.4147 1.0959 1.4153 1.0959 1.4148 1.096 1.0955 1.0958 -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 = 0.0001|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 12 7 7 8 6 1 1 6 4 4 5 1 1 3 3 3 3 12 12 23 5 5 13 6 6 15 3 3 3 25 25 26 2 2 2 8 8 28 9 9 17 9 9 18 10 10 19 10 10 20 13 13 21 14 14 21 15 15 22 16 16 22 17 17 18 19 19 20 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 7 40 8 11 11 7 6 9 9 5 10 10 3 4 4 12 23 24 23 24 24 13 14 14 15 16 16 25 26 27 26 27 27 8 28 29 28 29 29 17 30 30 18 31 31 19 32 32 20 33 33 21 34 34 21 35 35 22 36 36 22 37 37 18 38 38 20 39 39 104.4109 108.9901 117.1982 121.3445 120.2727 105.2363 106.4108 114.8315 138.6283 110.1249 118.5957 131.201 118.2555 113.786 127.9493 113.9107 107.8285 107.9305 108.4346 110.2035 108.3812 121.5599 120.0089 118.3966 122.406 118.894 118.6366 109.6525 111.5696 108.8325 109.4556 108.6455 108.6288 112.9316 105.0867 111.0312 109.8466 109.2522 108.5453 120.5763 119.7519 119.6583 120.7111 119.1096 120.1793 120.5648 119.806 119.6109 120.6728 118.4597 120.8656 120.5907 119.4033 120.0003 120.4501 119.5551 119.9946 120.3916 119.5703 120.0343 120.3009 119.7157 119.9829 119.2635 120.3419 120.3927 119.4131 120.2529 120.3307 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 7 7 5 5 40 40 40 8 8 11 11 7 7 7 11 11 11 7 7 7 8 8 8 7 7 6 6 1 1 9 9 1 1 6 6 4 4 5 5 3 3 3 23 23 23 24 24 24 5 5 14 14 5 5 13 13 6 6 16 16 6 6 15 15 9 9 30 30 9 9 31 31 10 10 32 32 10 10 33 33 13 13 34 34 14 14 35 35 15 15 36 36 16 16 37 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 5 5 7 7 12 12 12 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 6 6 7 7 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 6 9 3 4 8 28 29 1 4 1 4 12 23 24 12 23 24 25 26 27 25 26 27 5 10 1 3 4 10 4 10 13 14 13 14 15 16 15 16 2 28 29 2 28 29 2 28 29 17 30 17 30 18 31 18 31 19 32 19 32 20 33 20 33 21 34 21 34 21 35 21 35 22 36 22 36 22 37 22 37 18 38 18 38 17 38 17 38 20 39 20 39 19 39 19 -1.7257 174.9206 -177.7135 1.2727 67.5883 -172.6864 -55.5208 -175.9982 5.1783 -8.4077 172.7688 85.7932 -34.6011 -151.4875 -81.9371 157.6686 40.7822 29.8987 -91.5331 148.616 -162.8876 75.6806 -44.1703 -0.8961 176.2416 -0.2792 178.5883 1.6613 -174.998 -173.7314 9.6093 -152.3433 25.4825 22.7863 -159.3879 -148.6712 28.3924 27.756 -155.1804 65.0923 -51.8545 -170.8164 -174.8541 68.1992 -50.7628 -56.3742 -173.3209 67.7171 179.0885 0.4309 1.2288 -177.4288 -178.8129 1.2666 -0.9189 179.1606 178.4594 0.02 1.3885 -177.0508 -178.7618 0.742 -1.5863 177.9175 -0.6208 -179.7575 178.038 -1.0986 -0.0047 -179.8225 179.915 0.0972 -0.2611 -179.5458 178.1813 -1.1034 0.6556 -179.6041 -178.8361 0.9042 -0.3227 -179.8208 178.8088 -0.6893 0.6339 -179.8682 -179.5491 -0.0512 -0.694 179.9605 178.5874 -0.7581 0.4977 179.8427 -179.2419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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7.581733 8.780628 9.347016 9.961273 11.490046 4.344299 4.349330 5.528988 8.784571 2.517012 2.516788 7.160772 9.907485 0.000000 7.675097 10.122412 8.626162 6.198627 6.452671 5.420648 7.440989 8.739766 6.881027 3.945628 9.908320 8.887043 6.319297 8.195548 3.444960 3.444157 7.205246 8.894779 2.183207 2.183592 8.461021 1.095779 7.969625 9.719575 9.932275 10.256967 10.701468 8.089879 9.035256 5.410215 8.795496 4.344115 4.355588 7.091280 9.931493 2.515900 2.515838 9.229873 0.000000 5.602850 0.990810 3.488026 5.269333 6.740036 6.535182 4.627456 2.761158 7.976134 7.612489 3.476226 2.025198 9.245927 8.120353 8.685269 7.802582 10.436315 9.457418 9.777428 9.005436 10.541895 9.931944 3.709869 2.598354 4.562004 3.073228 3.359082 2.884221 2.380883 9.401754 7.316069 8.795942 7.166511 11.394039 9.755181 10.637732 9.352167 11.563033 10.892365 0.000000 0.3134184 0.1997082 0.1288087 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= 244 246 246 246 246 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 14196 NPrTT= 72906 LenC2= 12220 LenP2D= 38464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.73D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.006306021899 -955.083126904635 -0.076820882736 -955.305689344626 -0.222562439991 -955.323971553532 -0.018282208906 -955.351306822658 -0.027335269126 -955.354585667734 -0.003278845076 -955.354860038561 -0.000274370827 -955.354887626663 -0.000027588102 -955.354891704495 -0.000004077831 -955.354835654905 0.000056049590 -955.354835632980 0.000000021924 -955.354836006085 -0.000000373105 -955.354836207914 -0.000000201829 -955.354836216473 -0.000000008559 -955.354836216963 -0.000000000490 -955.354836217051 -0.000000000089 -955.354836217015 0.000000000036 -955.354836217 17 9.523480410875e+02 -5.650079505572e+03 2.030596403861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03120215e+00 2.53975569e-01 -6.92677208e-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 39 40 8 8 7 7 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 1 -0.027189799 0.033786569 -0.000946675 0.001605284 0.016502562 0.028749958 -0.040896884 0.006458138 -0.013285216 -0.023181770 -0.027569259 -0.002398268 0.041450711 0.002485044 0.004035537 0.022666497 0.007005083 -0.000372823 -0.051102578 0.002571295 -0.005750869 0.020072917 -0.012979730 -0.001286175 -0.000878430 -0.010052159 -0.000006570 0.003048063 -0.007836688 0.001644939 0.015143725 0.003123408 0.003302459 0.001352403 -0.015690451 -0.006133739 0.015794158 -0.002998927 -0.006095214 -0.006463512 0.013972044 0.006503398 -0.000166023 -0.001999374 0.012143097 0.003368851 -0.003443284 -0.011569045 0.006097917 -0.003082451 -0.001786994 -0.003294376 0.007071149 0.002976038 0.003124054 -0.003693506 0.009908630 0.005162241 -0.003753555 -0.009370439 0.012269503 0.010329874 0.001932820 0.009815567 -0.008878979 0.001493852 0.004607567 -0.005659433 -0.002655983 -0.002430792 0.006080437 -0.002631831 0.002961165 0.006619961 -0.005528163 0.001922037 0.004773857 0.003807080 -0.002478395 -0.005953156 0.000314616 0.004390397 0.000852281 0.001228836 -0.004790177 -0.012699289 -0.004908718 -0.003621350 -0.008215584 -0.001579808 -0.005802653 -0.002076395 0.000211643 -0.004232129 0.003445778 0.002517561 -0.003735161 0.003218485 -0.003924831 0.005711784 -0.001985680 -0.002317722 -0.001348695 0.005792439 0.002823186 0.001816674 -0.002176129 0.006122602 0.003275879 -0.002311701 -0.005522523 0.005223544 0.004590599 0.000684448 0.005120533 -0.004594182 0.000651289 -0.014388745 0.008970908 -0.002980382 0.051102578 0.011321232 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -955.391898932840 -955.391914727510 -0.000015794671 -955.391914517622 0.000000209888 -955.391914870387 -0.000000352765 -955.391914881468 -0.000000011081 -955.391914890383 -0.000000008915 -955.391914890494 -0.000000000111 -955.391914890553 -0.000000000059 -955.391914890589 -0.000000000036 -955.391914891 9 9.506643346988e+02 -5.569955061265e+03 1.991552643190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795334. IVT= 218310 IEndB= 218310 NGot= 939524096 MDV= 398215931 LenX= 398215931 LenY= 398149954 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -18.824562 -18.768313 -14.041823 -13.986984 -10.014197 -9.955944 -9.951237 -9.945023 -9.936909 -9.931569 -9.923313 -9.915472 -9.904089 -9.904036 -9.902990 -9.902924 -9.902177 -9.902079 -9.901761 -9.901012 -9.900566 -9.897153 -1.026551 -0.934655 -0.884365 -0.837767 -0.778389 -0.770437 -0.719682 -0.695567 -0.683878 -0.672637 -0.668556 -0.660934 -0.625959 -0.591817 -0.576242 -0.551164 -0.539497 -0.535640 -0.516613 -0.503728 -0.482846 -0.464712 -0.461197 -0.441975 -0.438623 -0.424080 -0.415886 -0.410302 -0.400392 -0.395923 -0.390481 -0.386732 -0.382561 -0.372837 -0.370159 -0.367679 -0.365697 -0.359282 -0.341144 -0.338138 -0.327472 -0.324960 -0.309084 -0.302498 -0.296965 -0.293819 -0.286392 -0.279476 -0.271112 -0.237735 -0.229980 -0.225852 -0.223474 -0.219213 -0.207492 -0.162246 -0.069628 -0.036663 -0.029544 -0.024865 0.000724 0.030198 0.041841 0.058318 0.076143 0.086318 0.096434 0.101080 0.104572 0.108417 0.111313 0.115421 0.127195 0.134104 0.138509 0.139574 0.141103 0.144998 0.147345 0.150322 0.155310 0.157975 0.167145 0.169358 0.174863 0.190366 0.192301 0.198077 0.201926 0.211460 0.215617 0.218083 0.220953 0.228550 0.229074 0.240326 0.258552 0.265583 0.266265 0.272895 0.275688 0.282559 0.284995 0.291849 0.293483 0.299807 0.302475 0.315766 0.322033 0.331000 0.333583 0.335508 0.339025 0.342737 0.353820 0.354663 0.359764 0.363778 0.371143 0.377392 0.379395 0.385582 0.389045 0.391200 0.396063 0.396709 0.405181 0.412071 0.417621 0.423379 0.425520 0.430630 0.435934 0.438454 0.446578 0.453086 0.464295 0.467534 0.488680 0.497985 0.501071 0.510190 0.515534 0.528263 0.537513 0.552279 0.573401 0.582682 0.590012 0.614914 0.616479 0.632939 0.636700 0.644291 0.649387 0.660748 0.666068 0.688715 0.693050 0.703385 0.712896 0.723952 0.729768 0.739075 0.758581 0.794957 0.807526 0.824073 0.827103 0.832766 0.868469 0.875549 0.884599 0.906092 0.915310 0.922134 0.931636 0.944663 0.952043 0.969255 0.981315 0.989748 0.990617 1.003724 1.026303 1.048568 1.064816 1.072277 1.082954 1.100595 1.107925 1.116384 1.130283 1.132687 1.141495 1.159156 1.186007 1.195030 1.210279 1.218716 1.258687 1.294631 1.319679 1.335419 1.343131 1.358435 1.453997 1.499545 1.502944 1.514594 1.627613 1.779415 22.286945 22.425588 22.438975 22.477286 22.496198 22.550780 22.553910 22.565106 22.584178 22.606088 22.610676 22.656302 22.686252 22.692613 22.702333 22.766662 22.783700 22.787891 31.516659 31.570237 41.462914 41.532151 29.115381 29.119199 22.046675 22.046046 15.955468 15.953914 15.959840 15.957739 15.953231 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 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0.25663 0.51643 0.25952 0.51602 0.25575 0.51618 0.25672 0.49123 0.17499 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 40 O O N N 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 H -0.305310 -0.433433 -0.121998 -0.165870 0.149768 -0.005096 0.229496 -0.409682 0.313411 0.333178 -0.623554 -0.317710 -0.397021 -0.384129 -0.399999 -0.385928 -0.235524 -0.234583 -0.238947 -0.239736 -0.252645 -0.248123 0.252950 0.213709 0.254602 0.262128 0.212422 0.253963 0.196517 0.262018 0.251185 0.260499 0.260741 0.227628 0.224836 0.227076 0.224049 0.228233 0.227099 0.333780 0.00000 -9.69376923e-01 1.65485700e-01 -6.50797092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4639 0.4206 -1.6542 2.9973 -97.3020 -118.8205 -134.1523 -1.2860 13.9371 4.7894 19.4562 -2.0623 -17.3940 -1.2860 13.9371 4.7894 -93.5348 -9.7619 -6.1947 21.5404 -3.5937 -58.6122 14.9490 -7.0684 4.1988 -4.4905 -5109.6689 -3869.8379 -491.5407 -39.3890 209.8137 -136.7475 26.1947 -143.0984 -139.6875 -1555.3126 -1245.7488 -794.7648 -61.5258 -14.5658 -57.2536 0 -955.3919149 4.473E-9 3.862E-5 14.4652395,-1.5332361,-12.9320034,-0.9560854,10.3619222,3.5608311 C01 [X(C18H18N2O2)] -0.9693769 0.1654857 -0.6507971 @ 0.000115895 -0.000094530 0.000056063 0.000045405 -0.000013571 -0.000006418 -0.000049561 -0.000004989 -0.000073720 0.000073799 -0.000084939 -0.000027991 -0.000091252 0.000208562 -0.000025399 -0.000018632 -0.000074632 0.000023655 -0.000095771 0.000103233 0.000004611 0.000033742 0.000009580 -0.000043035 0.000001880 -0.000118625 -0.000049162 -0.000021787 0.000026040 0.000001843 0.000016022 -0.000012123 0.000036384 -0.000024210 0.000001521 0.000045037 0.000027919 0.000032133 -0.000000257 0.000003003 0.000083603 0.000043363 0.000037235 -0.000000654 0.000041401 0.000014486 -0.000053172 0.000000027 -0.000026111 0.000016881 0.000026602 -0.000021063 -0.000032154 -0.000004585 0.000001549 -0.000005692 -0.000016111 -0.000016048 0.000021588 0.000003612 0.000033109 0.000012510 -0.000001582 0.000000741 0.000007632 0.000009658 0.000008442 -0.000002782 0.000006881 -0.000001759 0.000003584 0.000003370 0.000003130 0.000011887 -0.000008729 0.000005421 0.000012997 0.000005137 0.000006405 -0.000012190 0.000007017 -0.000005894 -0.000001193 -0.000003517 -0.000006355 -0.000011122 -0.000017150 -0.000001400 -0.000000407 -0.000003701 -0.000002505 -0.000009740 -0.000003484 -0.000012365 -0.000016479 -0.000009434 -0.000008445 0.000015897 -0.000005952 0.000004844 -0.000006943 -0.000007486 -0.000008666 0.000004518 0.000006218 -0.000000065 0.000000118 0.000002493 0.000006603 -0.000003401 -0.000004102 -0.000005815 -0.000005314 0.000005995 0.000000317 -0.000000162 -0.000007792 -0.000022242 -0.000007471 -0.000009759 276.2047999999998 AuxInfo=1/0/N:11,22,21,19,20,17,18,15,16,13,14,8,12,10,9,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40OONN2C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s5;s6;s3;s2s8;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000088572 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:11,22,21,19,20,17,18,15,16,13,14,8,12,10,9,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40OONN2C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s5;s6;s3;s2s8;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17770.inp" -scrdir="/scratch/" chk=000088572-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 000088572 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 16 16 14 14 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 1 15.9949146 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 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 0 0 2 2 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 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 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| 0.000201 0.000051 0.094421 0.027376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.428939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.3461928054 256 600 256 78 78 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 40 40 40 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 0 276.2047999999998 AuxInfo=1/0/N:11,22,21,19,20,17,18,15,16,13,14,8,12,10,9,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40OONN2C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s5;s6;s3;s2s8;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.977770 0.000000 2.382811 3.079389 0.000000 2.298872 4.610212 2.431130 0.000000 1.449164 6.027842 3.555568 2.314343 0.000000 2.280411 5.806572 3.540952 1.424789 1.398289 0.000000 1.407338 4.027572 1.368720 1.336699 2.257392 2.194949 0.000000 3.719845 2.513909 1.474329 2.878103 4.669150 4.257531 2.427288 0.000000 2.452237 7.264449 4.803166 3.768434 1.461146 2.675183 3.611071 6.037634 0.000000 3.737449 6.852178 4.869854 2.494185 2.617622 1.475832 3.583333 5.332820 3.474274 0.000000 2.807297 3.235387 1.473133 3.750899 4.228784 4.620506 2.478147 2.556076 5.188087 6.046627 0.000000 4.483015 1.473045 2.529107 3.515108 5.330948 4.829911 3.262644 1.542488 6.703643 5.743995 3.343885 0.000000 3.737055 8.531818 5.990537 4.598180 2.519595 3.296330 4.729834 7.125002 1.425743 3.561347 6.498684 7.838026 0.000000 2.840267 7.434396 5.166351 4.722240 2.500534 3.861019 4.213265 6.543403 1.426021 4.801377 5.152830 7.147564 2.449507 0.000000 4.533979 7.852949 6.017397 3.754884 3.208208 2.539788 4.686240 6.589425 3.551653 1.422222 7.058640 6.858814 3.309511 4.804195 0.000000 4.714621 7.123463 5.303457 2.910113 3.814078 2.495858 4.200722 5.413861 4.784128 1.422249 6.649666 5.830082 4.782808 6.134228 2.446287 0.000000 4.873207 9.725025 7.204116 5.981072 3.807334 4.693077 6.004526 8.418329 2.462295 4.893783 7.537906 9.130412 1.409259 2.821212 4.413433 6.098141 0.000000 4.227567 8.782356 6.536919 6.077740 3.796334 5.106003 5.608426 7.933769 2.464609 5.857789 6.417188 8.548023 2.824418 1.409744 5.621997 7.205528 2.441966 0.000000 5.923619 8.943347 7.265959 4.906473 4.603890 3.826389 5.968916 7.682394 4.867907 2.460281 8.385416 7.870714 4.377594 6.109501 1.410631 2.821520 5.286549 6.789828 0.000000 6.063221 8.313121 6.688337 4.296502 5.044535 3.798143 5.597117 6.703986 5.827003 2.461483 8.045364 6.995784 5.573174 7.200992 2.823803 1.410465 6.754140 8.147493 2.443615 0.000000 5.081613 9.846970 7.449689 6.619597 4.315864 5.453763 6.383253 8.784280 2.854974 5.905078 7.514524 9.454864 2.453674 2.451547 5.466397 7.199719 1.415627 1.414674 6.440836 7.962215 0.000000 6.580624 9.159901 7.563173 5.133453 5.371858 4.324923 6.358506 7.741657 5.868292 2.849852 8.828049 7.941504 5.408849 7.197392 2.452118 2.450433 6.406555 7.972840 1.415271 1.414776 7.634622 0.000000 3.921405 3.442841 2.095829 2.495772 4.586792 3.903936 2.534869 1.105079 6.009174 4.779294 3.425052 2.162987 6.926657 6.735929 6.124227 4.623989 8.278654 8.120274 7.106455 5.866046 8.815949 7.006078 0.000000 4.455471 2.757828 2.099595 3.868962 5.529256 5.222214 3.287776 1.108373 6.832319 6.329102 2.691322 2.188295 7.928911 7.247325 7.617050 6.351079 9.182476 8.602109 8.713589 7.634176 9.492455 8.730572 1.795040 0.000000 2.394520 4.277358 2.115070 3.953394 3.829232 4.521393 2.621122 3.451247 4.540311 5.995161 1.101078 4.334267 5.846801 4.346387 6.903797 6.751992 6.766955 5.525675 8.279196 8.153550 6.642203 8.837997 4.149727 3.633054 0.000000 3.288422 2.728609 2.142534 4.235846 4.660411 5.068600 3.033927 2.985038 5.571780 6.453796 1.105740 3.250896 6.953157 5.388196 7.352464 7.128949 7.950425 6.630162 8.674620 8.487436 7.822397 9.188198 3.978351 3.196449 1.801687 0.000000 3.768910 3.439583 2.107483 4.506025 5.172506 5.489638 3.317747 2.724888 6.127292 6.888684 1.104815 3.640202 7.385541 6.095299 7.987357 7.351510 8.412887 7.308831 9.286239 8.746605 8.390931 9.631481 3.613673 2.390790 1.791882 1.795480 0.000000 4.147400 2.055852 2.735754 3.054312 4.786000 4.215239 3.017545 2.178266 6.144060 5.021728 3.669266 1.101071 7.244862 6.639014 6.018261 5.209194 8.535384 8.031027 7.005003 6.326907 8.891041 7.150800 2.549289 3.095211 4.509716 3.484508 4.238291 0.000000 5.455051 2.140155 3.463006 4.159431 6.193053 5.510904 4.149704 2.178330 7.609950 6.239114 4.342445 1.111440 8.661373 8.154978 7.392040 6.085028 9.994982 9.561969 8.268788 7.128345 10.408608 8.162745 2.430816 2.570474 5.352059 4.301420 4.478476 1.796137 0.000000 4.094523 8.693935 6.127827 4.403379 2.749432 3.056719 4.815113 7.098616 2.186063 2.951505 6.850587 7.834409 1.094345 3.444425 2.721871 4.002986 2.170221 3.918325 3.636370 4.670731 3.441070 4.522197 6.734308 7.927805 6.312736 7.375736 7.695727 7.234233 8.551583 0.000000 2.500566 6.654758 4.600938 4.618963 2.707053 4.051610 3.861811 6.015316 2.179464 5.193958 4.366714 6.544099 3.440506 1.094505 5.362836 6.485586 3.915710 2.176384 6.726709 7.651028 3.443261 7.762194 6.374422 6.665756 3.565974 4.476682 5.325316 6.097554 7.602765 4.349068 0.000000 4.317477 7.930953 6.100735 4.088149 2.964654 2.773224 4.759771 6.862678 2.959926 2.183953 6.955409 7.103509 2.761717 4.043042 1.094922 3.441217 3.723040 4.753323 2.171419 3.918274 4.626519 3.440324 6.556979 7.887555 6.689826 7.165949 7.951835 6.234306 7.761953 2.509095 4.647548 0.000000 4.622942 6.584320 4.759707 2.566928 4.018378 2.677329 3.847696 4.677576 5.173656 2.168858 6.175993 5.212679 5.345499 6.471909 3.431735 1.094390 6.711399 7.637314 3.915641 2.184242 7.750443 3.447047 3.772772 5.533651 6.383917 6.733074 6.753422 4.759653 5.376194 4.627345 6.701896 4.337721 0.000000 5.837996 10.680902 8.117669 6.725809 4.685847 5.388991 6.883970 9.271165 3.450289 5.344236 8.531414 10.006270 2.168732 3.917007 4.730756 6.422970 1.095878 3.437349 5.349440 6.888098 2.180898 6.414921 9.039488 10.041413 7.775053 8.984406 9.381655 9.395904 10.820479 2.488867 5.011483 4.149343 7.104935 0.000000 4.861734 9.111194 7.042986 6.878377 4.669876 6.019564 6.262144 8.477874 3.453158 6.854527 6.706855 9.043794 3.920297 2.170825 6.627226 8.213340 3.437544 1.095898 7.801683 9.185278 2.179994 9.010154 8.781545 9.083075 5.773593 6.816844 7.561435 8.566261 10.099440 5.014142 2.500534 5.719029 8.609695 4.346953 0.000000 6.657495 9.768414 8.159314 5.862689 5.295450 4.708525 6.843654 8.645231 5.319494 3.449134 9.199612 8.771086 4.696075 6.439965 2.171798 3.917298 5.358372 6.937506 1.095912 3.438741 6.464897 2.180971 8.125468 9.691914 9.037077 9.427379 10.145039 7.855668 9.201346 4.060212 7.121549 2.492531 5.011274 5.300558 7.910448 0.000000 6.878031 8.727609 7.229591 4.940078 5.966815 4.668245 6.261487 7.053083 6.821008 3.451024 8.644503 7.339710 6.570933 8.203957 3.919751 2.173267 7.751904 9.174790 3.438603 1.095971 8.984759 2.180022 6.118202 7.911090 8.832485 9.122300 9.254289 6.760940 7.315326 5.632593 8.623286 5.014141 2.515260 7.843481 10.215728 4.347417 0.000000 6.144749 10.874562 8.501721 7.714394 5.411375 6.537202 7.463956 9.855069 3.950496 6.923607 8.494198 10.525496 3.446049 3.444886 6.389046 8.201243 2.184268 2.183953 7.253705 8.888469 1.095524 8.470211 9.900635 10.540997 7.581733 8.780628 9.347016 9.961273 11.490046 4.344299 4.349330 5.528988 8.784571 2.517012 2.516788 7.160772 9.907484 0.000000 7.675097 10.122412 8.626162 6.198627 6.452671 5.420648 7.440989 8.739767 6.881026 3.945629 9.908320 8.887043 6.319298 8.195549 3.444960 3.444156 7.205247 8.894780 2.183207 2.183592 8.461021 1.095779 7.969625 9.719574 9.932275 10.256967 10.701468 8.089879 9.035256 5.410216 8.795496 4.344116 4.355588 7.091281 9.931493 2.515900 2.515838 9.229873 0.000000 5.602851 0.990810 3.488026 5.269333 6.740036 6.535182 4.627455 2.761158 7.976135 7.612488 3.476225 2.025198 9.245927 8.120353 8.685268 7.802581 10.436315 9.457418 9.777428 9.005436 10.541895 9.931944 3.709869 2.598354 4.562004 3.073229 3.359082 2.884221 2.380883 9.401753 7.316069 8.795942 7.166511 11.394039 9.755182 10.637732 9.352167 11.563033 10.892365 0.000000 C18H18N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:11,22,21,19,20,17,18,15,16,13,14,8,12,10,9,6,5,7,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:40OONN2C3C3C3CC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s4s5;s1s3s4;s3;s5;s6;s3;s2s8;s9;s9;s10;s10;s13;s14;s15;s16;s17s18;s19s20;s8;s8;s11;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3134184 0.1997082 0.1288087 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= 14196 NPrTT= 72906 LenC2= 12220 LenP2D= 38464. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 9.73D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 244 245 245 245 245 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -955.070584596380 -955.121748218502 -0.051163622122 -955.335157824416 -0.213409605914 -955.327770846786 0.007386977630 -955.382060221435 -0.054289374648 -955.391284323312 -0.009224101877 -955.391925924714 -0.000641601402 -955.391988750575 -0.000062825861 -955.391998243773 -0.000009493197 -955.391928492610 0.000069751163 -955.391927996588 0.000000496022 -955.391928976128 -0.000000979540 -955.391929115350 -0.000000139222 -955.391929138712 -0.000000023362 -955.391929139779 -0.000000001068 -955.391929139935 -0.000000000156 -955.391929139919 0.000000000016 -955.391929139888 0.000000000031 -955.391929140 18 9.506642138043e+02 -5.569954889325e+03 1.991552553575e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795758. IVT= 218734 IEndB= 218734 NGot= 939524096 MDV= 398215507 LenX= 398215507 LenY= 398149530 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= 32896 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523436 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549588891. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 7.73D+02 1.59D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.02D+02 3.64D+00. 120 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 9.26D-01 7.99D-02. 120 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 4.52D-04 1.22D-03. 86 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 9.66D-08 3.33D-05. 12 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 9.69D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.71D-15 3.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 581 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.784 11.208 292.275 -17.453 -17.633 120.165 530.602 34.515 574.115 -47.329 -60.365 212.099 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3837.400S 2017-06-16T02:52:03.000+02:00 -18.82456 -18.76830 -14.04182 -13.98699 -10.01420 -9.95595 -9.95124 -9.94503 -9.93691 -9.93157 -9.92332 -9.91547 -9.90410 -9.90404 -9.90300 -9.90293 -9.90218 -9.90208 -9.90176 -9.90102 -9.90057 -9.89715 -1.02655 -0.93465 -0.88436 -0.83777 -0.77839 -0.77045 -0.71968 -0.69557 -0.68388 -0.67264 -0.66855 -0.66093 -0.62596 -0.59182 -0.57624 -0.55116 -0.53950 -0.53564 -0.51661 -0.50373 -0.48285 -0.46472 -0.46120 -0.44198 -0.43862 -0.42408 -0.41589 -0.41030 -0.40039 -0.39592 -0.39048 -0.38673 -0.38256 -0.37284 -0.37016 -0.36768 -0.36569 -0.35928 -0.34114 -0.33814 -0.32748 -0.32496 -0.30909 -0.30250 -0.29697 -0.29382 -0.28639 -0.27948 -0.27111 -0.23773 -0.22998 -0.22585 -0.22347 -0.21922 -0.20749 -0.16224 -0.06963 -0.03666 -0.02954 -0.02487 0.00072 0.03021 0.04184 0.05831 0.07615 0.08632 0.09644 0.10106 0.10455 0.10841 0.11131 0.11542 0.12718 0.13411 0.13850 0.13957 0.14110 0.14499 0.14734 0.15031 0.15531 0.15798 0.16714 0.16935 0.17487 0.19036 0.19230 0.19808 0.20191 0.21144 0.21561 0.21806 0.22095 0.22853 0.22910 0.24032 0.25856 0.26558 0.26627 0.27288 0.27569 0.28252 0.28499 0.29182 0.29346 0.29980 0.30247 0.31578 0.32203 0.33099 0.33359 0.33552 0.33901 0.34274 0.35384 0.35464 0.35978 0.36378 0.37114 0.37735 0.37939 0.38558 0.38906 0.39120 0.39605 0.39670 0.40518 0.41206 0.41761 0.42338 0.42552 0.43064 0.43593 0.43844 0.44659 0.45309 0.46428 0.46753 0.48869 0.49798 0.50108 0.51018 0.51551 0.52826 0.53753 0.55228 0.57340 0.58265 0.58998 0.61492 0.61648 0.63297 0.63670 0.64428 0.64939 0.66072 0.66614 0.68871 0.69304 0.70337 0.71290 0.72396 0.72979 0.73909 0.75859 0.79497 0.80753 0.82406 0.82711 0.83279 0.86847 0.87556 0.88461 0.90608 0.91529 0.92215 0.93164 0.94466 0.95205 0.96924 0.98132 0.98975 0.99061 1.00373 1.02632 1.04855 1.06480 1.07225 1.08295 1.10058 1.10793 1.11638 1.13026 1.13267 1.14150 1.15916 1.18600 1.19502 1.21025 1.21873 1.25867 1.29461 1.31966 1.33540 1.34312 1.35842 1.45400 1.49953 1.50294 1.51458 1.62762 1.77941 22.28694 22.42558 22.43897 22.47729 22.49619 22.55079 22.55390 22.56510 22.58418 22.60609 22.61067 22.65630 22.68624 22.69261 22.70233 22.76666 22.78369 22.78789 31.51666 31.57023 41.46293 41.53215 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 40 O O N N 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 H -0.305293 -0.433464 -0.122129 -0.165814 0.149801 -0.005183 0.229606 -0.409732 0.313392 0.333389 -0.623447 -0.317642 -0.396937 -0.384168 -0.400209 -0.386117 -0.235523 -0.234624 -0.238862 -0.239751 -0.252633 -0.248144 0.252976 0.213709 0.254582 0.262098 0.212408 0.253945 0.196527 0.262018 0.251173 0.260560 0.260762 0.227640 0.224860 0.227053 0.224055 0.228239 0.227111 0.333767 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 N C C C C C C C C C C C C C C C C C C -0.305293 -0.099697 -0.122129 -0.165814 0.149801 -0.005183 0.229606 0.056952 0.313392 0.333389 0.105642 0.132830 -0.134919 -0.132995 -0.139648 -0.125355 -0.007883 -0.009763 -0.011808 -0.015697 -0.024394 -0.021034 0.00000 9.84107969e-01 -2.14036318e-01 -6.13277105e-01 2.98784358e+02 1.12075630e+01 2.92275313e+02 -1.74529813e+01 -1.76326418e+01 1.20165209e+02 -6.5409 -1.6865 -0.0006 -0.0003 0.0004 1.9841 24.1418 28.4185 34.5969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.0172 28.2864 34.5301 47.7889 68.2640 73.1905 82.6776 100.8627 131.0168 135.7501 143.1155 192.0436 204.0386 239.8418 258.8184 276.8626 292.4531 305.5353 349.4214 369.3347 401.5737 408.0719 409.4450 456.8540 490.0131 515.9708 525.7247 595.0880 614.4376 615.5007 626.9155 663.5279 665.4457 690.5376 696.7398 702.4690 708.8507 768.6288 776.4883 828.2230 848.2009 858.7785 867.4152 916.7003 921.0937 929.2555 932.2998 975.3961 976.9445 983.7832 986.2849 988.8305 990.8303 993.8015 997.1147 1020.2337 1028.3434 1033.3392 1045.3765 1077.5775 1082.0546 1107.0258 1121.7800 1126.8303 1171.6803 1172.7294 1181.3186 1188.9835 1194.5877 1206.8242 1229.8586 1296.5598 1317.1861 1320.8609 1322.6721 1341.1457 1357.3859 1365.1910 1376.1410 1377.5226 1380.8197 1434.3424 1434.9086 1438.1702 1440.2192 1461.0089 1466.0811 1468.1603 1491.0348 1495.0063 1569.9528 1579.4295 1586.2080 1612.2881 1614.2534 1642.6580 2960.1943 2980.3244 2987.9381 3061.5045 3063.2290 3101.5140 3112.5583 3123.2711 3125.4576 3133.3145 3135.0006 3148.1854 3152.0693 3158.6576 3161.4210 3168.4794 3170.1197 3557.2926 5.3752 3.7982 4.6620 4.4733 4.9428 2.8234 3.5831 1.3381 2.9336 4.6617 3.4599 5.4954 3.6388 5.4106 4.0006 4.9562 4.4370 1.3750 2.5534 5.8612 2.8372 2.9853 3.0676 3.6385 3.5176 3.3719 3.5880 3.8195 6.2934 6.3745 6.6242 7.2228 7.5451 7.2324 1.8170 1.9730 4.8977 1.8206 1.9871 3.4688 1.2508 1.2601 3.8705 2.5491 1.5222 2.4985 2.3456 2.6787 1.4307 1.4179 5.7602 6.2338 4.9146 1.4208 1.3238 1.8763 1.9377 2.0278 3.3463 1.7777 1.6925 1.7726 1.4718 1.7454 1.0573 1.0570 2.2873 1.1216 1.1518 2.2005 3.5566 1.7786 1.4400 1.6728 1.4555 1.9732 2.9308 1.2511 4.8935 1.6655 3.6032 1.2799 2.0908 2.1048 1.1398 1.0813 1.1792 1.7947 1.1818 2.2288 6.6599 6.2125 6.8372 6.0727 6.0362 7.5433 1.0689 1.0362 1.0620 1.0997 1.1013 1.0957 1.0998 1.0846 1.0847 1.0885 1.0888 1.0933 1.0932 1.0962 1.0953 1.0999 1.1004 1.0662 0.0018 0.0018 0.0033 0.0060 0.0136 0.0089 0.0144 0.0080 0.0297 0.0506 0.0418 0.1194 0.0893 0.1834 0.1579 0.2238 0.2236 0.0756 0.1837 0.4711 0.2696 0.2929 0.3030 0.4474 0.4976 0.5289 0.5843 0.7969 1.3999 1.4228 1.5339 1.8736 1.9685 2.0319 0.5197 0.5736 1.4499 0.6337 0.7059 1.4019 0.5302 0.5476 1.7158 1.2621 0.7609 1.2712 1.2012 1.5015 0.8045 0.8085 3.3013 3.5912 2.8428 0.8267 0.7755 1.1507 1.2073 1.2758 2.1546 1.2162 1.1676 1.2799 1.0912 1.3058 0.8552 0.8565 1.8806 0.9342 0.9684 1.8882 3.1695 1.7616 1.4720 1.7195 1.5003 2.0910 3.1816 1.3739 5.4600 1.8620 4.0477 1.5515 2.5363 2.5649 1.3929 1.3599 1.4933 2.2793 1.5480 2.9350 9.6714 9.1310 10.1356 9.3007 9.2674 11.9924 5.5187 5.4229 5.5862 6.0728 6.0887 6.2101 6.2775 6.2337 6.2428 6.2965 6.3046 6.3845 6.3994 6.4440 6.4497 6.5056 6.5157 7.9496 0.5409 0.7023 0.6808 0.2333 3.0371 1.4425 0.5300 0.9195 5.4522 3.6474 6.2348 2.9105 1.5740 0.1083 7.4159 7.8045 0.6688 168.1992 17.4036 0.1977 0.3328 3.0323 7.4648 12.6032 1.3732 12.8283 21.0071 3.2974 0.9044 0.0252 8.4958 16.1140 8.6979 4.3424 90.0483 22.9351 2.8335 76.9002 32.0599 7.4971 1.7807 0.4339 47.4830 5.6786 12.3835 13.9473 13.9345 111.0289 4.0435 0.5154 3.8780 4.3157 24.0071 3.2333 1.2926 20.5418 10.8300 5.3920 8.3907 18.3686 1.1031 3.7898 10.3278 84.0686 0.0639 0.0797 4.4982 4.0344 0.7269 25.0877 34.2734 63.2732 1.5131 2.5731 2.0554 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